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 3bqg_1_A DATA FIRST_RESID 196 DATA SEQUENCE MNTRTIYLAG GXFWGLEAYF QRIDGVVDAV SGYANGNTKN PSYEDVSYRH DATA SEQUENCE TGHAETVKVT YDADKLSLDD ILQYFFRVVD PTSLNKQGND TGTQYRSGVY DATA SEQUENCE YTDPAEKAVI AAALKREQQK YQLPLVVENE PLKNFYDAEE YHQDYLIKNP DATA SEQUENCE NGYSHIDIRK ADEPLP 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 196 M HA 0.000 nan 4.480 nan 0.000 0.227 196 M C 0.000 176.272 176.300 -0.046 0.000 1.140 196 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 196 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 197 N N 2.849 121.521 118.700 -0.047 0.000 2.439 197 N HA 0.309 5.039 4.740 -0.016 0.000 0.243 197 N C -0.750 174.695 175.510 -0.109 0.000 1.088 197 N CA 0.119 53.130 53.050 -0.066 0.000 0.940 197 N CB 1.156 39.614 38.487 -0.048 0.000 1.180 197 N HN 0.812 nan 8.380 nan 0.000 0.505 198 T N 0.065 114.532 114.554 -0.144 0.000 2.943 198 T HA 0.697 5.037 4.350 -0.016 0.000 0.284 198 T C 0.230 174.732 174.700 -0.330 0.000 1.015 198 T CA -0.810 61.145 62.100 -0.241 0.000 1.042 198 T CB 1.998 70.749 68.868 -0.195 0.000 1.055 198 T HN 0.339 nan 8.240 nan 0.000 0.500 199 R N -0.073 120.064 120.500 -0.606 0.000 2.808 199 R HA 0.717 5.047 4.340 -0.016 0.000 0.272 199 R C -0.981 174.934 176.300 -0.642 0.000 0.995 199 R CA -0.843 54.892 56.100 -0.609 0.000 0.917 199 R CB 2.617 32.496 30.300 -0.702 0.000 1.217 199 R HN 0.763 nan 8.270 nan 0.000 0.471 200 T N 1.290 115.664 114.554 -0.301 0.000 2.893 200 T HA 0.631 4.972 4.350 -0.016 0.000 0.291 200 T C -1.347 173.296 174.700 -0.095 0.000 1.028 200 T CA -0.510 61.457 62.100 -0.223 0.000 0.995 200 T CB 1.560 70.255 68.868 -0.289 0.000 1.051 200 T HN 0.329 nan 8.240 nan 0.000 0.470 201 I N 1.797 122.254 120.570 -0.188 0.000 2.802 201 I HA 0.520 4.680 4.170 -0.016 0.000 0.298 201 I C -2.023 173.850 176.117 -0.406 0.000 1.176 201 I CA -1.122 60.099 61.300 -0.132 0.000 1.025 201 I CB 1.755 39.727 38.000 -0.047 0.000 1.243 201 I HN 0.648 nan 8.210 nan 0.000 0.424 202 Y N 6.731 126.918 120.300 -0.187 0.000 2.331 202 Y HA 0.662 5.207 4.550 -0.008 0.000 0.338 202 Y C -0.686 175.049 175.900 -0.275 0.000 0.976 202 Y CA -0.614 57.364 58.100 -0.203 0.000 1.137 202 Y CB 1.273 39.694 38.460 -0.066 0.000 1.172 202 Y HN 0.258 nan 8.280 nan 0.000 0.478 203 L N 3.840 124.947 121.223 -0.194 0.000 2.325 203 L HA 0.787 5.117 4.340 -0.016 0.000 0.281 203 L C -0.330 176.539 176.870 -0.000 0.000 1.004 203 L CA -1.051 53.591 54.840 -0.329 0.000 0.823 203 L CB 1.726 43.475 42.059 -0.518 0.000 1.236 203 L HN 0.672 nan 8.230 nan 0.000 0.415 204 A N 1.991 124.829 122.820 0.031 0.000 2.256 204 A HA 0.720 5.030 4.320 -0.016 0.000 0.317 204 A C 0.568 178.384 177.584 0.386 0.000 1.318 204 A CA -0.234 51.950 52.037 0.245 0.000 0.894 204 A CB 0.754 19.909 19.000 0.258 0.000 1.165 204 A HN 0.878 nan 8.150 nan 0.000 0.525 205 G N 1.519 110.559 108.800 0.400 0.000 4.683 205 G HA2 0.608 4.559 3.960 -0.016 0.000 0.273 205 G HA3 0.608 4.559 3.960 -0.016 0.000 0.273 205 G C 0.473 175.539 174.900 0.276 0.000 1.065 205 G CA 0.577 45.880 45.100 0.339 0.000 0.837 205 G HN 2.092 nan 8.290 nan 0.000 0.526 209 W N 2.770 124.397 121.300 0.546 0.000 2.332 209 W HA 0.169 4.818 4.660 -0.019 0.000 0.321 209 W C 2.512 179.206 176.519 0.290 0.000 1.219 209 W CA 2.334 59.903 57.345 0.372 0.000 1.277 209 W CB -1.547 28.064 29.460 0.252 0.000 1.161 209 W HN 0.252 nan 8.180 nan 0.000 0.476 210 G N 0.108 109.200 108.800 0.486 0.000 2.402 210 G HA2 -0.200 3.750 3.960 -0.016 0.000 0.216 210 G HA3 -0.200 3.750 3.960 -0.016 0.000 0.216 210 G C 1.526 176.574 174.900 0.246 0.000 1.162 210 G CA 0.964 46.217 45.100 0.256 0.000 0.777 210 G HN 0.181 nan 8.290 nan 0.000 0.539 211 L N 0.710 122.132 121.223 0.330 0.000 2.083 211 L HA 0.035 4.365 4.340 -0.016 0.000 0.209 211 L C 2.591 179.762 176.870 0.501 0.000 1.083 211 L CA 2.423 57.504 54.840 0.402 0.000 0.752 211 L CB -0.449 41.876 42.059 0.444 0.000 0.899 211 L HN 0.455 nan 8.230 nan 0.000 0.433 212 E N -0.504 119.941 120.200 0.408 0.000 2.028 212 E HA -0.225 4.115 4.350 -0.016 0.000 0.191 212 E C 2.089 178.857 176.600 0.280 0.000 0.988 212 E CA 1.106 57.699 56.400 0.322 0.000 0.799 212 E CB -0.189 29.659 29.700 0.246 0.000 0.755 212 E HN 0.545 nan 8.360 nan 0.000 0.447 213 A N 0.545 123.524 122.820 0.264 0.000 1.948 213 A HA -0.231 4.080 4.320 -0.016 0.000 0.220 213 A C 2.079 179.758 177.584 0.159 0.000 1.177 213 A CA 1.689 53.837 52.037 0.186 0.000 0.636 213 A CB -1.019 18.091 19.000 0.183 0.000 0.815 213 A HN 0.622 nan 8.150 nan 0.000 0.449 214 Y N -0.871 119.463 120.300 0.058 0.000 2.114 214 Y HA -0.190 4.355 4.550 -0.008 0.000 0.284 214 Y C 1.921 177.725 175.900 -0.161 0.000 1.143 214 Y CA 1.930 59.991 58.100 -0.065 0.000 1.135 214 Y CB -0.572 37.833 38.460 -0.091 0.000 0.980 214 Y HN 0.258 nan 8.280 nan 0.000 0.499 215 F N 0.501 120.407 119.950 -0.073 0.000 2.293 215 F HA -0.186 4.325 4.527 -0.026 0.000 0.300 215 F C 2.414 178.087 175.800 -0.212 0.000 1.086 215 F CA 1.333 59.194 58.000 -0.231 0.000 1.375 215 F CB -0.325 38.640 39.000 -0.059 0.000 1.045 215 F HN 0.140 nan 8.300 nan 0.000 0.516 216 Q N 0.062 119.878 119.800 0.026 0.000 2.224 216 Q HA -0.113 4.217 4.340 -0.016 0.000 0.203 216 Q C 2.105 178.054 176.000 -0.086 0.000 0.970 216 Q CA 1.056 56.853 55.803 -0.010 0.000 0.865 216 Q CB -0.306 28.444 28.738 0.021 0.000 0.922 216 Q HN 0.433 nan 8.270 nan 0.000 0.445 217 R N -0.056 120.351 120.500 -0.155 0.000 2.307 217 R HA 0.125 4.455 4.340 -0.016 0.000 0.199 217 R C 0.500 176.656 176.300 -0.240 0.000 1.000 217 R CA 0.104 56.099 56.100 -0.174 0.000 1.023 217 R CB 0.110 30.306 30.300 -0.174 0.000 0.908 217 R HN 0.169 nan 8.270 nan 0.000 0.473 218 I N 1.651 122.017 120.570 -0.339 0.000 2.371 218 I HA 0.003 4.163 4.170 -0.016 0.000 0.290 218 I C -0.012 175.978 176.117 -0.212 0.000 1.028 218 I CA -0.638 60.424 61.300 -0.396 0.000 1.345 218 I CB 0.913 38.468 38.000 -0.741 0.000 1.407 218 I HN -0.101 nan 8.210 nan 0.000 0.501 219 D N 5.181 125.495 120.400 -0.144 0.000 2.401 219 D HA 0.324 4.955 4.640 -0.016 0.000 0.254 219 D C 0.905 177.182 176.300 -0.038 0.000 1.192 219 D CA 1.347 55.308 54.000 -0.066 0.000 0.885 219 D CB 0.642 41.421 40.800 -0.035 0.000 1.147 219 D HN 0.800 nan 8.370 nan 0.000 0.478 220 G N 2.206 111.000 108.800 -0.010 0.000 2.380 220 G HA2 -0.181 3.769 3.960 -0.016 0.000 0.197 220 G HA3 -0.181 3.769 3.960 -0.016 0.000 0.197 220 G C 0.009 174.949 174.900 0.066 0.000 1.001 220 G CA -0.033 45.090 45.100 0.038 0.000 0.668 220 G HN 0.582 nan 8.290 nan 0.000 0.483 221 V N 3.100 123.029 119.914 0.024 0.000 2.368 221 V HA 0.412 4.522 4.120 -0.016 0.000 0.266 221 V C 1.747 177.851 176.094 0.016 0.000 1.045 221 V CA 0.274 62.605 62.300 0.050 0.000 0.899 221 V CB 1.352 33.200 31.823 0.041 0.000 1.006 221 V HN 0.867 nan 8.190 nan 0.000 0.470 222 V N 0.511 120.433 119.914 0.012 0.000 3.506 222 V HA 0.373 4.483 4.120 -0.016 0.000 0.263 222 V C 0.362 176.443 176.094 -0.022 0.000 1.203 222 V CA 0.708 63.000 62.300 -0.013 0.000 1.133 222 V CB 0.136 31.944 31.823 -0.025 0.000 0.802 222 V HN 0.780 nan 8.190 nan 0.000 0.459 223 D N -0.565 119.819 120.400 -0.025 0.000 2.706 223 D HA 0.696 5.327 4.640 -0.016 0.000 0.227 223 D C -1.350 174.922 176.300 -0.048 0.000 1.233 223 D CA 0.486 54.464 54.000 -0.036 0.000 0.768 223 D CB 2.078 42.846 40.800 -0.055 0.000 1.490 223 D HN 0.448 nan 8.370 nan 0.000 0.458 224 A N 1.850 124.648 122.820 -0.036 0.000 2.476 224 A HA 0.592 4.902 4.320 -0.016 0.000 0.280 224 A C -1.510 176.054 177.584 -0.033 0.000 1.081 224 A CA -0.528 51.483 52.037 -0.043 0.000 0.753 224 A CB 1.063 20.083 19.000 0.033 0.000 1.248 224 A HN 0.277 nan 8.150 nan 0.000 0.424 225 V N 2.205 122.081 119.914 -0.062 0.000 2.384 225 V HA 0.441 4.552 4.120 -0.016 0.000 0.287 225 V C 0.526 176.632 176.094 0.020 0.000 1.020 225 V CA -0.428 61.862 62.300 -0.017 0.000 0.850 225 V CB 1.710 33.548 31.823 0.024 0.000 0.987 225 V HN 0.868 nan 8.190 nan 0.000 0.436 226 S N 2.990 118.615 115.700 -0.125 0.000 2.565 226 S HA 0.794 5.254 4.470 -0.016 0.000 0.274 226 S C 0.502 174.840 174.600 -0.436 0.000 1.309 226 S CA 0.205 58.168 58.200 -0.396 0.000 1.043 226 S CB 1.403 63.970 63.200 -1.055 0.000 0.939 226 S HN 1.169 nan 8.310 nan 0.000 0.504 227 G N 1.065 109.632 108.800 -0.389 0.000 2.561 227 G HA2 0.553 4.503 3.960 -0.016 0.000 0.310 227 G HA3 0.553 4.503 3.960 -0.016 0.000 0.310 227 G C -2.375 172.112 174.900 -0.689 0.000 1.292 227 G CA -0.669 43.928 45.100 -0.839 0.000 0.811 227 G HN 0.509 nan 8.290 nan 0.000 0.482 228 Y N 0.146 120.256 120.300 -0.317 0.000 2.328 228 Y HA 0.757 5.300 4.550 -0.013 0.000 0.336 228 Y C 0.552 176.463 175.900 0.019 0.000 0.960 228 Y CA -0.726 57.333 58.100 -0.069 0.000 1.134 228 Y CB 1.939 40.265 38.460 -0.223 0.000 1.166 228 Y HN 0.771 nan 8.280 nan 0.000 0.464 229 A N 2.072 125.089 122.820 0.328 0.000 2.380 229 A HA 0.674 4.984 4.320 -0.016 0.000 0.315 229 A C -0.249 177.353 177.584 0.031 0.000 1.101 229 A CA -1.130 51.044 52.037 0.228 0.000 0.771 229 A CB 0.553 19.721 19.000 0.280 0.000 1.287 229 A HN 0.828 nan 8.150 nan 0.000 0.436 230 N N -0.359 118.247 118.700 -0.157 0.000 2.705 230 N HA -0.149 4.582 4.740 -0.016 0.000 0.255 230 N C 0.237 175.541 175.510 -0.343 0.000 1.008 230 N CA 1.401 54.267 53.050 -0.307 0.000 0.742 230 N CB -1.027 37.135 38.487 -0.541 0.000 0.906 230 N HN 1.184 nan 8.380 nan 0.000 0.541 231 G N -0.708 107.736 108.800 -0.593 0.000 2.642 231 G HA2 0.435 4.385 3.960 -0.016 0.000 0.291 231 G HA3 0.435 4.385 3.960 -0.016 0.000 0.291 231 G C 0.679 175.231 174.900 -0.581 0.000 1.345 231 G CA -0.664 43.742 45.100 -1.155 0.000 1.043 231 G HN 0.351 nan 8.290 nan 0.000 0.528 232 N N -1.303 117.146 118.700 -0.419 0.000 2.299 232 N HA 0.136 4.867 4.740 -0.016 0.000 0.187 232 N C 0.385 175.854 175.510 -0.067 0.000 1.099 232 N CA 0.405 53.354 53.050 -0.169 0.000 0.867 232 N CB 0.639 39.056 38.487 -0.115 0.000 0.974 232 N HN 0.573 nan 8.380 nan 0.000 0.477 233 T N -2.294 112.266 114.554 0.010 0.000 2.907 233 T HA 0.433 4.774 4.350 -0.016 0.000 0.290 233 T C -0.800 173.938 174.700 0.064 0.000 1.066 233 T CA -0.966 61.167 62.100 0.056 0.000 1.012 233 T CB 2.333 71.222 68.868 0.035 0.000 1.184 233 T HN -0.221 nan 8.240 nan 0.000 0.522 234 K N 1.377 121.708 120.400 -0.115 0.000 2.123 234 K HA 0.407 4.717 4.320 -0.016 0.000 0.259 234 K C -0.240 175.934 176.600 -0.710 0.000 0.960 234 K CA -0.930 55.105 56.287 -0.420 0.000 0.872 234 K CB 0.700 33.125 32.500 -0.125 0.000 1.079 234 K HN 0.721 nan 8.250 nan 0.000 0.440 235 N N 1.335 119.157 118.700 -1.463 0.000 2.714 235 N HA -0.118 4.613 4.740 -0.016 0.000 0.253 235 N C -2.406 172.813 175.510 -0.484 0.000 1.024 235 N CA 0.460 53.038 53.050 -0.787 0.000 0.726 235 N CB -1.349 36.936 38.487 -0.337 0.000 0.908 235 N HN 0.559 nan 8.380 nan 0.000 0.542 236 P HA 0.174 nan 4.420 nan 0.000 0.274 236 P C 0.148 177.220 177.300 -0.379 0.000 1.237 236 P CA -0.183 62.637 63.100 -0.468 0.000 0.793 236 P CB 0.948 32.216 31.700 -0.720 0.000 0.977 237 S N 0.471 115.987 115.700 -0.306 0.000 2.722 237 S HA 0.174 4.634 4.470 -0.016 0.000 0.292 237 S C 1.074 175.490 174.600 -0.306 0.000 1.135 237 S CA -0.488 57.624 58.200 -0.146 0.000 1.003 237 S CB 0.402 63.599 63.200 -0.005 0.000 1.067 237 S HN 0.481 nan 8.310 nan 0.000 0.546 238 Y N 1.373 121.603 120.300 -0.115 0.000 2.165 238 Y HA -0.126 4.415 4.550 -0.016 0.000 0.286 238 Y C 2.009 177.821 175.900 -0.147 0.000 1.155 238 Y CA 2.367 60.416 58.100 -0.085 0.000 1.164 238 Y CB -0.543 38.136 38.460 0.366 0.000 0.978 238 Y HN 0.785 nan 8.280 nan 0.000 0.513 239 E N 0.137 120.339 120.200 0.003 0.000 2.150 239 E HA -0.159 4.181 4.350 -0.016 0.000 0.193 239 E C 1.847 178.363 176.600 -0.140 0.000 0.985 239 E CA 1.356 57.768 56.400 0.020 0.000 0.814 239 E CB -0.322 29.501 29.700 0.205 0.000 0.752 239 E HN 0.503 nan 8.360 nan 0.000 0.466 240 D N -0.248 120.030 120.400 -0.203 0.000 2.097 240 D HA -0.113 4.517 4.640 -0.016 0.000 0.195 240 D C 1.974 178.083 176.300 -0.319 0.000 0.989 240 D CA 1.039 54.908 54.000 -0.219 0.000 0.827 240 D CB -0.142 40.517 40.800 -0.235 0.000 0.966 240 D HN 0.053 nan 8.370 nan 0.000 0.456 241 V N 0.882 120.498 119.914 -0.496 0.000 2.270 241 V HA -0.182 3.928 4.120 -0.016 0.000 0.245 241 V C 2.495 178.222 176.094 -0.611 0.000 1.043 241 V CA 1.697 63.688 62.300 -0.514 0.000 1.014 241 V CB -0.581 30.844 31.823 -0.664 0.000 0.645 241 V HN 0.112 nan 8.190 nan 0.000 0.447 242 S N -1.171 114.011 115.700 -0.864 0.000 2.402 242 S HA -0.100 4.360 4.470 -0.016 0.000 0.229 242 S C 1.628 175.573 174.600 -1.092 0.000 1.021 242 S CA 1.527 59.056 58.200 -1.119 0.000 0.974 242 S CB -0.239 61.971 63.200 -1.650 0.000 0.800 242 S HN 0.698 nan 8.310 nan 0.000 0.484 243 Y N -0.162 119.920 120.300 -0.364 0.000 2.423 243 Y HA 0.390 4.931 4.550 -0.016 0.000 0.257 243 Y C 1.470 177.211 175.900 -0.264 0.000 1.087 243 Y CA -0.506 57.421 58.100 -0.289 0.000 1.258 243 Y CB 0.244 38.607 38.460 -0.161 0.000 1.237 243 Y HN -0.002 nan 8.280 nan 0.000 0.517 244 R N 0.180 120.593 120.500 -0.145 0.000 2.633 244 R HA 0.159 4.489 4.340 -0.016 0.000 0.348 244 R C -0.597 175.691 176.300 -0.020 0.000 1.100 244 R CA -0.142 55.930 56.100 -0.046 0.000 1.068 244 R CB -0.301 29.983 30.300 -0.026 0.000 1.351 244 R HN 0.291 nan 8.270 nan 0.000 0.575 245 H N 0.525 119.547 119.070 -0.081 0.000 2.445 245 H HA -0.140 4.406 4.556 -0.016 0.000 0.322 245 H C 0.978 176.261 175.328 -0.074 0.000 1.053 245 H CA 1.306 57.303 56.048 -0.084 0.000 1.109 245 H CB -1.210 28.516 29.762 -0.060 0.000 1.546 245 H HN 0.441 nan 8.280 nan 0.000 0.397 246 T N -3.801 110.743 114.554 -0.018 0.000 3.035 246 T HA 0.176 4.517 4.350 -0.016 0.000 0.268 246 T C 1.971 176.642 174.700 -0.049 0.000 1.109 246 T CA 1.067 63.181 62.100 0.022 0.000 1.119 246 T CB 0.324 69.273 68.868 0.136 0.000 0.900 246 T HN 0.833 nan 8.240 nan 0.000 0.503 247 G N 1.087 109.853 108.800 -0.058 0.000 2.176 247 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.253 247 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.253 247 G C 0.052 174.858 174.900 -0.157 0.000 0.979 247 G CA 0.095 45.127 45.100 -0.114 0.000 0.641 247 G HN 0.737 nan 8.290 nan 0.000 0.530 248 H N 0.631 119.645 119.070 -0.094 0.000 2.690 248 H HA 0.511 5.057 4.556 -0.017 0.000 0.365 248 H C 0.711 176.012 175.328 -0.044 0.000 1.142 248 H CA 0.739 56.761 56.048 -0.043 0.000 1.417 248 H CB 1.321 31.088 29.762 0.008 0.000 1.446 248 H HN 0.562 nan 8.280 nan 0.000 0.599 249 A N 2.565 125.474 122.820 0.147 0.000 2.305 249 A HA 0.217 4.528 4.320 -0.016 0.000 0.322 249 A C 0.131 177.830 177.584 0.191 0.000 1.187 249 A CA -0.726 51.383 52.037 0.120 0.000 0.825 249 A CB 0.578 19.703 19.000 0.208 0.000 1.164 249 A HN 0.756 nan 8.150 nan 0.000 0.498 250 E N 1.276 121.514 120.200 0.063 0.000 2.351 250 E HA 0.309 4.650 4.350 -0.016 0.000 0.266 250 E C -0.440 176.353 176.600 0.322 0.000 1.031 250 E CA 0.552 57.020 56.400 0.113 0.000 0.911 250 E CB 0.573 30.042 29.700 -0.386 0.000 0.986 250 E HN 0.606 nan 8.360 nan 0.000 0.446 251 T N 1.586 116.428 114.554 0.479 0.000 2.906 251 T HA 0.403 4.744 4.350 -0.016 0.000 0.295 251 T C -0.753 174.215 174.700 0.448 0.000 1.061 251 T CA -0.659 61.725 62.100 0.474 0.000 1.000 251 T CB 1.696 70.917 68.868 0.589 0.000 1.103 251 T HN 0.098 nan 8.240 nan 0.000 0.486 252 V N 2.482 122.552 119.914 0.260 0.000 2.378 252 V HA 0.431 4.541 4.120 -0.016 0.000 0.288 252 V C 0.074 176.071 176.094 -0.162 0.000 1.016 252 V CA -0.916 61.439 62.300 0.090 0.000 0.840 252 V CB 1.532 33.400 31.823 0.075 0.000 0.994 252 V HN 0.750 nan 8.190 nan 0.000 0.431 253 K N 4.620 124.822 120.400 -0.330 0.000 2.310 253 K HA 0.466 4.776 4.320 -0.016 0.000 0.290 253 K C -0.949 175.338 176.600 -0.522 0.000 1.077 253 K CA -0.266 55.553 56.287 -0.779 0.000 0.922 253 K CB 0.874 32.740 32.500 -1.056 0.000 1.057 253 K HN 0.506 nan 8.250 nan 0.000 0.479 254 V N 4.378 123.977 119.914 -0.526 0.000 2.370 254 V HA 0.196 4.306 4.120 -0.016 0.000 0.279 254 V C -0.143 175.829 176.094 -0.203 0.000 1.029 254 V CA -0.627 61.465 62.300 -0.346 0.000 0.870 254 V CB 1.549 33.088 31.823 -0.473 0.000 0.984 254 V HN 0.777 nan 8.190 nan 0.000 0.451 255 T N 5.942 120.417 114.554 -0.130 0.000 2.758 255 T HA 0.638 4.978 4.350 -0.016 0.000 0.285 255 T C -0.713 173.989 174.700 0.002 0.000 0.981 255 T CA -0.210 61.817 62.100 -0.123 0.000 0.965 255 T CB 0.499 69.276 68.868 -0.152 0.000 0.927 255 T HN 0.646 nan 8.240 nan 0.000 0.448 256 Y N 0.065 120.306 120.300 -0.098 0.000 2.602 256 Y HA 0.667 5.204 4.550 -0.022 0.000 0.342 256 Y C -0.321 175.554 175.900 -0.042 0.000 1.029 256 Y CA -1.687 56.379 58.100 -0.057 0.000 1.080 256 Y CB 1.003 39.441 38.460 -0.036 0.000 1.284 256 Y HN 0.318 nan 8.280 nan 0.000 0.485 257 D N 1.512 121.969 120.400 0.096 0.000 2.344 257 D HA 0.180 4.810 4.640 -0.016 0.000 0.253 257 D C 0.950 177.301 176.300 0.086 0.000 1.255 257 D CA 0.455 54.469 54.000 0.025 0.000 0.894 257 D CB 1.583 42.408 40.800 0.041 0.000 1.067 257 D HN 0.868 nan 8.370 nan 0.000 0.492 258 A N 4.216 127.016 122.820 -0.033 0.000 2.076 258 A HA -0.181 4.130 4.320 -0.016 0.000 0.220 258 A C 1.559 179.187 177.584 0.074 0.000 1.160 258 A CA 1.116 53.172 52.037 0.033 0.000 0.653 258 A CB 0.047 19.009 19.000 -0.063 0.000 0.801 258 A HN 0.547 nan 8.150 nan 0.000 0.455 259 D N -1.122 119.305 120.400 0.046 0.000 2.349 259 D HA 0.040 4.670 4.640 -0.016 0.000 0.215 259 D C 1.672 178.005 176.300 0.055 0.000 1.016 259 D CA 0.685 54.710 54.000 0.041 0.000 0.870 259 D CB 0.173 40.985 40.800 0.020 0.000 0.917 259 D HN 0.522 nan 8.370 nan 0.000 0.524 260 K N -0.460 119.987 120.400 0.079 0.000 2.286 260 K HA 0.240 4.550 4.320 -0.016 0.000 0.203 260 K C 0.577 177.237 176.600 0.099 0.000 1.078 260 K CA 0.278 56.611 56.287 0.077 0.000 0.957 260 K CB 1.220 33.762 32.500 0.070 0.000 1.018 260 K HN -0.033 nan 8.250 nan 0.000 0.484 261 L N 1.502 122.816 121.223 0.152 0.000 2.362 261 L HA 0.299 4.629 4.340 -0.016 0.000 0.271 261 L C -0.067 176.892 176.870 0.149 0.000 1.002 261 L CA -0.865 54.052 54.840 0.127 0.000 0.818 261 L CB 1.977 44.087 42.059 0.084 0.000 1.298 261 L HN 0.060 nan 8.230 nan 0.000 0.420 262 S N 1.163 116.897 115.700 0.057 0.000 2.687 262 S HA 0.323 4.783 4.470 -0.016 0.000 0.283 262 S C 0.639 175.197 174.600 -0.070 0.000 1.170 262 S CA -0.753 57.486 58.200 0.066 0.000 1.008 262 S CB 1.630 64.858 63.200 0.047 0.000 1.026 262 S HN 0.584 nan 8.310 nan 0.000 0.541 263 L N 0.937 122.151 121.223 -0.015 0.000 2.127 263 L HA -0.050 4.281 4.340 -0.016 0.000 0.211 263 L C 1.863 178.680 176.870 -0.088 0.000 1.089 263 L CA 2.394 57.177 54.840 -0.096 0.000 0.757 263 L CB -1.253 40.818 42.059 0.020 0.000 0.899 263 L HN 0.989 nan 8.230 nan 0.000 0.434 264 D N -1.068 119.317 120.400 -0.025 0.000 2.117 264 D HA -0.199 4.431 4.640 -0.016 0.000 0.198 264 D C 1.679 177.979 176.300 -0.000 0.000 0.982 264 D CA 1.342 55.347 54.000 0.008 0.000 0.828 264 D CB 0.014 40.831 40.800 0.029 0.000 0.967 264 D HN 0.405 nan 8.370 nan 0.000 0.464 265 D N 0.257 120.647 120.400 -0.017 0.000 2.104 265 D HA -0.159 4.471 4.640 -0.016 0.000 0.194 265 D C 2.168 178.519 176.300 0.084 0.000 0.994 265 D CA 0.630 54.626 54.000 -0.007 0.000 0.830 265 D CB -0.231 40.591 40.800 0.038 0.000 0.959 265 D HN 0.300 nan 8.370 nan 0.000 0.452 266 I N 0.865 121.449 120.570 0.022 0.000 2.208 266 I HA -0.214 3.946 4.170 -0.016 0.000 0.245 266 I C 2.538 178.749 176.117 0.156 0.000 1.097 266 I CA 0.823 62.184 61.300 0.101 0.000 1.363 266 I CB -0.924 36.906 38.000 -0.283 0.000 1.051 266 I HN 0.079 nan 8.210 nan 0.000 0.413 267 L N -0.178 121.034 121.223 -0.018 0.000 2.093 267 L HA -0.202 4.128 4.340 -0.016 0.000 0.208 267 L C 2.698 179.504 176.870 -0.107 0.000 1.085 267 L CA 0.970 55.716 54.840 -0.157 0.000 0.755 267 L CB -0.594 41.378 42.059 -0.146 0.000 0.904 267 L HN 0.276 nan 8.230 nan 0.000 0.435 268 Q N -0.588 119.258 119.800 0.075 0.000 2.084 268 Q HA -0.194 4.136 4.340 -0.016 0.000 0.202 268 Q C 2.138 178.206 176.000 0.112 0.000 0.978 268 Q CA 1.702 57.585 55.803 0.134 0.000 0.844 268 Q CB -0.517 28.210 28.738 -0.019 0.000 0.898 268 Q HN 0.482 nan 8.270 nan 0.000 0.426 269 Y N -0.228 120.154 120.300 0.135 0.000 2.224 269 Y HA -0.209 4.335 4.550 -0.010 0.000 0.289 269 Y C 2.083 178.140 175.900 0.262 0.000 1.146 269 Y CA 0.959 59.144 58.100 0.142 0.000 1.182 269 Y CB -0.562 37.867 38.460 -0.052 0.000 0.983 269 Y HN 0.093 nan 8.280 nan 0.000 0.524 270 F N -0.339 119.778 119.950 0.279 0.000 2.051 270 F HA -0.247 4.269 4.527 -0.017 0.000 0.296 270 F C 1.860 177.688 175.800 0.047 0.000 1.122 270 F CA 1.415 59.515 58.000 0.167 0.000 1.201 270 F CB -0.891 38.045 39.000 -0.107 0.000 0.978 270 F HN -0.054 nan 8.300 nan 0.000 0.472 271 F N 0.785 120.817 119.950 0.138 0.000 2.333 271 F HA -0.089 4.431 4.527 -0.012 0.000 0.300 271 F C 2.603 178.380 175.800 -0.038 0.000 1.083 271 F CA 1.332 59.317 58.000 -0.024 0.000 1.395 271 F CB -1.235 37.824 39.000 0.098 0.000 1.056 271 F HN 0.014 nan 8.300 nan 0.000 0.529 272 R N 0.742 121.336 120.500 0.158 0.000 2.115 272 R HA -0.097 4.233 4.340 -0.016 0.000 0.230 272 R C 1.621 177.889 176.300 -0.053 0.000 1.111 272 R CA 1.852 57.997 56.100 0.075 0.000 0.976 272 R CB -0.060 30.311 30.300 0.118 0.000 0.870 272 R HN 0.302 nan 8.270 nan 0.000 0.445 273 V N -3.065 116.730 119.914 -0.199 0.000 3.556 273 V HA 0.328 4.438 4.120 -0.016 0.000 0.287 273 V C 0.179 176.107 176.094 -0.276 0.000 1.422 273 V CA -0.517 61.590 62.300 -0.322 0.000 1.038 273 V CB 1.009 32.420 31.823 -0.686 0.000 0.850 273 V HN -0.130 nan 8.190 nan 0.000 0.437 274 V N 2.062 121.799 119.914 -0.295 0.000 2.483 274 V HA 0.471 4.581 4.120 -0.016 0.000 0.295 274 V C -0.515 175.490 176.094 -0.148 0.000 1.035 274 V CA -0.304 61.822 62.300 -0.291 0.000 0.896 274 V CB 1.612 33.010 31.823 -0.708 0.000 0.986 274 V HN 0.381 nan 8.190 nan 0.000 0.447 275 D N 7.015 127.372 120.400 -0.072 0.000 2.352 275 D HA 0.206 4.836 4.640 -0.016 0.000 0.245 275 D C -1.523 174.718 176.300 -0.098 0.000 1.224 275 D CA -1.779 52.195 54.000 -0.043 0.000 0.879 275 D CB 1.889 42.690 40.800 0.002 0.000 1.057 275 D HN 0.306 nan 8.370 nan 0.000 0.491 276 P HA -0.002 nan 4.420 nan 0.000 0.249 276 P C 0.783 177.950 177.300 -0.223 0.000 1.229 276 P CA 0.415 63.400 63.100 -0.193 0.000 0.788 276 P CB 0.172 31.707 31.700 -0.274 0.000 1.072 277 T N -4.221 110.202 114.554 -0.218 0.000 3.010 277 T HA 0.125 4.465 4.350 -0.016 0.000 0.257 277 T C 0.750 175.421 174.700 -0.049 0.000 1.020 277 T CA -0.093 61.923 62.100 -0.140 0.000 0.938 277 T CB -0.512 68.279 68.868 -0.128 0.000 1.049 277 T HN 0.108 nan 8.240 nan 0.000 0.522 278 S N 2.058 117.740 115.700 -0.029 0.000 2.480 278 S HA 0.680 5.140 4.470 -0.016 0.000 0.286 278 S C -0.580 174.029 174.600 0.015 0.000 1.180 278 S CA -0.959 57.241 58.200 0.000 0.000 1.075 278 S CB 1.405 64.609 63.200 0.007 0.000 0.996 278 S HN 0.288 nan 8.310 nan 0.000 0.487 279 L N 3.535 124.770 121.223 0.020 0.000 2.276 279 L HA 0.433 4.763 4.340 -0.016 0.000 0.286 279 L C 0.059 176.954 176.870 0.041 0.000 1.061 279 L CA 0.517 55.376 54.840 0.031 0.000 0.807 279 L CB -0.223 41.851 42.059 0.026 0.000 1.177 279 L HN 0.849 nan 8.230 nan 0.000 0.429 280 N N 3.387 122.121 118.700 0.056 0.000 2.714 280 N HA -0.260 4.470 4.740 -0.016 0.000 0.252 280 N C -0.614 174.945 175.510 0.082 0.000 1.014 280 N CA 1.128 54.221 53.050 0.072 0.000 0.735 280 N CB -0.844 37.676 38.487 0.055 0.000 0.924 280 N HN 0.718 nan 8.380 nan 0.000 0.540 281 K N 0.244 120.684 120.400 0.068 0.000 2.584 281 K HA 0.159 4.469 4.320 -0.016 0.000 0.260 281 K C -1.781 174.816 176.600 -0.005 0.000 0.949 281 K CA -0.495 55.807 56.287 0.024 0.000 0.888 281 K CB 1.120 33.626 32.500 0.010 0.000 1.330 281 K HN -0.094 nan 8.250 nan 0.000 0.432 282 Q N 2.223 121.976 119.800 -0.078 0.000 2.275 282 Q HA 0.357 4.687 4.340 -0.016 0.000 0.266 282 Q C 0.233 176.157 176.000 -0.127 0.000 1.002 282 Q CA 0.297 56.055 55.803 -0.075 0.000 0.761 282 Q CB 1.854 30.533 28.738 -0.098 0.000 1.255 282 Q HN 0.990 nan 8.270 nan 0.000 0.446 283 G N 3.973 112.769 108.800 -0.007 0.000 2.556 283 G HA2 -0.359 3.591 3.960 -0.016 0.000 0.283 283 G HA3 -0.359 3.591 3.960 -0.016 0.000 0.283 283 G C 0.420 175.306 174.900 -0.023 0.000 1.177 283 G CA 0.345 45.463 45.100 0.030 0.000 0.978 283 G HN 0.615 nan 8.290 nan 0.000 0.554 284 N N 2.190 120.876 118.700 -0.024 0.000 2.336 284 N HA 0.136 4.866 4.740 -0.016 0.000 0.189 284 N C -0.417 174.982 175.510 -0.186 0.000 1.113 284 N CA 0.553 53.558 53.050 -0.075 0.000 0.858 284 N CB 0.285 38.739 38.487 -0.054 0.000 0.970 284 N HN 0.498 nan 8.380 nan 0.000 0.471 285 D N 1.301 121.502 120.400 -0.333 0.000 2.295 285 D HA 0.200 4.831 4.640 -0.016 0.000 0.248 285 D C 0.015 176.081 176.300 -0.390 0.000 1.154 285 D CA 0.425 54.030 54.000 -0.658 0.000 0.857 285 D CB 1.261 41.184 40.800 -1.461 0.000 1.117 285 D HN -0.125 nan 8.370 nan 0.000 0.468 286 T N 0.575 115.064 114.554 -0.107 0.000 2.856 286 T HA 0.787 5.127 4.350 -0.016 0.000 0.283 286 T C 0.209 175.053 174.700 0.240 0.000 1.008 286 T CA -0.701 61.448 62.100 0.083 0.000 0.997 286 T CB 1.949 70.835 68.868 0.029 0.000 0.992 286 T HN 0.584 nan 8.240 nan 0.000 0.454 287 G N 0.897 109.809 108.800 0.186 0.000 2.317 287 G HA2 0.174 4.124 3.960 -0.016 0.000 0.445 287 G HA3 0.174 4.124 3.960 -0.016 0.000 0.445 287 G C 0.595 175.503 174.900 0.015 0.000 1.486 287 G CA -0.012 45.135 45.100 0.078 0.000 0.991 287 G HN 0.831 nan 8.290 nan 0.000 0.660 288 T N -1.927 112.608 114.554 -0.032 0.000 2.977 288 T HA -0.186 4.155 4.350 -0.016 0.000 0.271 288 T C 2.074 176.710 174.700 -0.107 0.000 1.105 288 T CA 2.158 64.236 62.100 -0.037 0.000 1.116 288 T CB -0.204 68.648 68.868 -0.026 0.000 0.878 288 T HN 1.015 nan 8.240 nan 0.000 0.509 289 Q N -0.175 119.453 119.800 -0.286 0.000 2.488 289 Q HA -0.044 4.287 4.340 -0.016 0.000 0.211 289 Q C 0.609 176.297 176.000 -0.521 0.000 0.967 289 Q CA 0.732 56.270 55.803 -0.442 0.000 0.926 289 Q CB -0.354 27.975 28.738 -0.681 0.000 0.992 289 Q HN 0.670 nan 8.270 nan 0.000 0.506 290 Y N 1.511 121.769 120.300 -0.070 0.000 2.584 290 Y HA 0.269 4.808 4.550 -0.018 0.000 0.254 290 Y C 0.177 176.074 175.900 -0.005 0.000 1.177 290 Y CA -1.016 57.041 58.100 -0.072 0.000 1.216 290 Y CB 0.288 38.675 38.460 -0.122 0.000 1.172 290 Y HN 0.136 nan 8.280 nan 0.000 0.529 291 R N 0.753 121.322 120.500 0.115 0.000 2.694 291 R HA 0.325 4.655 4.340 -0.016 0.000 0.268 291 R C 0.239 176.635 176.300 0.161 0.000 1.061 291 R CA 0.054 56.228 56.100 0.124 0.000 1.133 291 R CB 0.395 30.758 30.300 0.106 0.000 1.020 291 R HN 0.158 nan 8.270 nan 0.000 0.475 292 S N 0.416 116.208 115.700 0.153 0.000 2.585 292 S HA 0.738 5.198 4.470 -0.016 0.000 0.277 292 S C 0.122 174.819 174.600 0.162 0.000 1.241 292 S CA -0.119 58.198 58.200 0.196 0.000 1.041 292 S CB 1.717 65.024 63.200 0.179 0.000 0.987 292 S HN 1.001 nan 8.310 nan 0.000 0.512 293 G N 0.166 109.022 108.800 0.093 0.000 2.519 293 G HA2 0.495 4.445 3.960 -0.016 0.000 0.292 293 G HA3 0.495 4.445 3.960 -0.016 0.000 0.292 293 G C -1.924 172.588 174.900 -0.645 0.000 1.507 293 G CA -0.654 44.302 45.100 -0.240 0.000 0.806 293 G HN 0.962 nan 8.290 nan 0.000 0.523 294 V N 1.134 120.630 119.914 -0.696 0.000 2.444 294 V HA 0.605 4.715 4.120 -0.016 0.000 0.294 294 V C -1.288 174.479 176.094 -0.543 0.000 1.022 294 V CA -0.794 61.135 62.300 -0.619 0.000 0.850 294 V CB 1.069 32.693 31.823 -0.331 0.000 0.992 294 V HN 0.621 nan 8.190 nan 0.000 0.426 295 Y N 4.851 125.144 120.300 -0.011 0.000 2.393 295 Y HA 0.740 5.279 4.550 -0.017 0.000 0.341 295 Y C -0.189 175.699 175.900 -0.019 0.000 0.988 295 Y CA -1.499 56.535 58.100 -0.110 0.000 1.078 295 Y CB 1.458 39.817 38.460 -0.168 0.000 1.203 295 Y HN 0.715 nan 8.280 nan 0.000 0.453 296 Y N -2.124 118.264 120.300 0.147 0.000 2.562 296 Y HA 0.668 5.207 4.550 -0.018 0.000 0.343 296 Y C 0.612 176.548 175.900 0.059 0.000 1.025 296 Y CA -1.252 56.913 58.100 0.109 0.000 1.082 296 Y CB 1.328 39.827 38.460 0.065 0.000 1.264 296 Y HN 0.554 nan 8.280 nan 0.000 0.478 297 T N -3.371 111.335 114.554 0.253 0.000 3.001 297 T HA 0.136 4.476 4.350 -0.016 0.000 0.251 297 T C -0.313 174.500 174.700 0.189 0.000 1.040 297 T CA 0.261 62.447 62.100 0.143 0.000 0.985 297 T CB 0.014 68.949 68.868 0.112 0.000 1.011 297 T HN 0.614 nan 8.240 nan 0.000 0.509 298 D N 2.575 123.129 120.400 0.256 0.000 2.414 298 D HA 0.301 4.931 4.640 -0.016 0.000 0.232 298 D C -1.634 174.740 176.300 0.123 0.000 1.070 298 D CA -2.560 51.527 54.000 0.146 0.000 0.839 298 D CB 2.397 43.240 40.800 0.072 0.000 1.079 298 D HN -0.063 nan 8.370 nan 0.000 0.521 299 P HA -0.158 nan 4.420 nan 0.000 0.220 299 P C 0.979 178.193 177.300 -0.144 0.000 1.144 299 P CA 0.698 63.818 63.100 0.033 0.000 0.800 299 P CB 0.271 32.019 31.700 0.080 0.000 0.772 300 A N 0.401 123.163 122.820 -0.096 0.000 2.121 300 A HA -0.131 4.179 4.320 -0.016 0.000 0.218 300 A C 2.039 179.525 177.584 -0.164 0.000 1.154 300 A CA 0.994 52.971 52.037 -0.101 0.000 0.679 300 A CB -0.923 18.048 19.000 -0.048 0.000 0.795 300 A HN 0.234 nan 8.150 nan 0.000 0.458 301 E N -0.349 119.697 120.200 -0.257 0.000 2.427 301 E HA -0.096 4.244 4.350 -0.016 0.000 0.196 301 E C 1.786 178.119 176.600 -0.445 0.000 1.028 301 E CA 0.509 56.741 56.400 -0.280 0.000 0.864 301 E CB -0.024 29.568 29.700 -0.179 0.000 0.813 301 E HN 0.644 nan 8.360 nan 0.000 0.514 302 K N 1.332 121.307 120.400 -0.707 0.000 2.032 302 K HA -0.168 4.142 4.320 -0.016 0.000 0.209 302 K C 2.150 178.632 176.600 -0.196 0.000 1.048 302 K CA 1.316 57.268 56.287 -0.558 0.000 0.927 302 K CB -0.094 32.155 32.500 -0.418 0.000 0.712 302 K HN 0.083 nan 8.250 nan 0.000 0.441 303 A N 0.564 123.297 122.820 -0.146 0.000 1.933 303 A HA -0.093 4.217 4.320 -0.016 0.000 0.218 303 A C 2.210 179.769 177.584 -0.042 0.000 1.175 303 A CA 1.493 53.491 52.037 -0.065 0.000 0.628 303 A CB -0.499 18.471 19.000 -0.051 0.000 0.814 303 A HN 0.188 nan 8.150 nan 0.000 0.444 304 V N 0.239 120.118 119.914 -0.059 0.000 2.358 304 V HA -0.257 3.853 4.120 -0.016 0.000 0.246 304 V C 2.396 178.494 176.094 0.006 0.000 1.047 304 V CA 1.991 64.278 62.300 -0.022 0.000 1.035 304 V CB -0.668 31.139 31.823 -0.027 0.000 0.658 304 V HN 0.578 nan 8.190 nan 0.000 0.452 305 I N 0.498 121.062 120.570 -0.011 0.000 2.252 305 I HA -0.203 3.957 4.170 -0.016 0.000 0.245 305 I C 2.666 178.833 176.117 0.083 0.000 1.102 305 I CA 1.412 62.739 61.300 0.044 0.000 1.385 305 I CB -0.601 37.422 38.000 0.037 0.000 1.064 305 I HN 0.280 nan 8.210 nan 0.000 0.414 306 A N 0.829 123.679 122.820 0.049 0.000 1.933 306 A HA -0.140 4.170 4.320 -0.016 0.000 0.218 306 A C 2.542 180.157 177.584 0.053 0.000 1.175 306 A CA 1.808 53.878 52.037 0.056 0.000 0.628 306 A CB -0.748 18.272 19.000 0.034 0.000 0.814 306 A HN 0.428 nan 8.150 nan 0.000 0.444 307 A N -0.205 122.641 122.820 0.043 0.000 1.930 307 A HA 0.202 4.512 4.320 -0.016 0.000 0.217 307 A C 2.471 180.091 177.584 0.060 0.000 1.175 307 A CA 1.911 53.971 52.037 0.039 0.000 0.627 307 A CB -0.903 18.114 19.000 0.028 0.000 0.815 307 A HN 1.010 nan 8.150 nan 0.000 0.443 308 A N -0.299 122.583 122.820 0.102 0.000 1.930 308 A HA 0.001 4.312 4.320 -0.016 0.000 0.217 308 A C 2.148 179.812 177.584 0.134 0.000 1.175 308 A CA 1.402 53.542 52.037 0.173 0.000 0.627 308 A CB -0.533 18.639 19.000 0.287 0.000 0.815 308 A HN 0.463 nan 8.150 nan 0.000 0.443 309 L N -0.756 120.546 121.223 0.133 0.000 2.093 309 L HA -0.165 4.165 4.340 -0.016 0.000 0.208 309 L C 2.612 179.458 176.870 -0.041 0.000 1.085 309 L CA 1.779 56.636 54.840 0.028 0.000 0.755 309 L CB -0.366 41.751 42.059 0.096 0.000 0.904 309 L HN 0.463 nan 8.230 nan 0.000 0.435 310 K N 0.403 120.804 120.400 0.001 0.000 2.057 310 K HA -0.189 4.121 4.320 -0.016 0.000 0.207 310 K C 2.274 178.861 176.600 -0.021 0.000 1.049 310 K CA 1.337 57.620 56.287 -0.006 0.000 0.931 310 K CB 0.058 32.563 32.500 0.008 0.000 0.714 310 K HN 0.203 nan 8.250 nan 0.000 0.440 311 R N 0.150 120.638 120.500 -0.020 0.000 2.092 311 R HA -0.123 4.208 4.340 -0.016 0.000 0.231 311 R C 2.237 178.501 176.300 -0.060 0.000 1.119 311 R CA 1.443 57.529 56.100 -0.024 0.000 0.970 311 R CB -0.163 30.137 30.300 -0.000 0.000 0.864 311 R HN 0.190 nan 8.270 nan 0.000 0.440 312 E N 0.949 121.060 120.200 -0.149 0.000 2.153 312 E HA -0.225 4.115 4.350 -0.016 0.000 0.194 312 E C 1.859 178.427 176.600 -0.054 0.000 0.988 312 E CA 1.171 57.431 56.400 -0.233 0.000 0.811 312 E CB 0.004 29.260 29.700 -0.740 0.000 0.746 312 E HN 0.085 nan 8.360 nan 0.000 0.466 313 Q N -0.039 119.727 119.800 -0.057 0.000 2.291 313 Q HA -0.139 4.191 4.340 -0.016 0.000 0.206 313 Q C 1.637 177.668 176.000 0.052 0.000 0.976 313 Q CA 1.302 57.113 55.803 0.013 0.000 0.875 313 Q CB -0.121 28.609 28.738 -0.013 0.000 0.927 313 Q HN 0.228 nan 8.270 nan 0.000 0.450 314 Q N -0.110 119.699 119.800 0.016 0.000 2.437 314 Q HA -0.062 4.268 4.340 -0.016 0.000 0.210 314 Q C 0.891 176.883 176.000 -0.013 0.000 0.972 314 Q CA 0.966 56.771 55.803 0.002 0.000 0.903 314 Q CB 0.222 28.953 28.738 -0.012 0.000 0.967 314 Q HN 0.502 nan 8.270 nan 0.000 0.486 315 K N -0.953 119.444 120.400 -0.004 0.000 2.374 315 K HA 0.100 4.410 4.320 -0.016 0.000 0.196 315 K C -0.371 176.045 176.600 -0.307 0.000 1.023 315 K CA 0.117 56.316 56.287 -0.146 0.000 1.103 315 K CB 0.662 33.046 32.500 -0.194 0.000 0.848 315 K HN 0.028 nan 8.250 nan 0.000 0.528 316 Y N 0.591 120.854 120.300 -0.061 0.000 2.425 316 Y HA 0.169 4.709 4.550 -0.017 0.000 0.344 316 Y C 1.048 176.927 175.900 -0.035 0.000 0.969 316 Y CA -0.859 57.213 58.100 -0.048 0.000 1.052 316 Y CB 1.851 40.278 38.460 -0.055 0.000 1.215 316 Y HN -0.153 nan 8.280 nan 0.000 0.451 317 Q N 1.651 121.519 119.800 0.114 0.000 2.163 317 Q HA 0.107 4.437 4.340 -0.016 0.000 0.198 317 Q C -0.180 175.865 176.000 0.074 0.000 0.954 317 Q CA 0.625 56.467 55.803 0.065 0.000 0.851 317 Q CB 0.373 29.130 28.738 0.033 0.000 0.928 317 Q HN 0.540 nan 8.270 nan 0.000 0.459 318 L N 3.230 124.515 121.223 0.103 0.000 2.417 318 L HA 0.237 4.567 4.340 -0.016 0.000 0.268 318 L C -2.007 174.885 176.870 0.036 0.000 1.158 318 L CA -2.100 52.778 54.840 0.062 0.000 0.819 318 L CB 0.120 42.215 42.059 0.061 0.000 1.112 318 L HN -0.009 nan 8.230 nan 0.000 0.458 319 P HA 0.074 nan 4.420 nan 0.000 0.271 319 P C -0.744 176.527 177.300 -0.048 0.000 1.216 319 P CA -0.520 62.574 63.100 -0.009 0.000 0.776 319 P CB 0.855 32.554 31.700 -0.001 0.000 0.881 320 L N 3.417 124.597 121.223 -0.071 0.000 2.397 320 L HA 0.057 4.387 4.340 -0.016 0.000 0.271 320 L C 1.407 178.253 176.870 -0.041 0.000 1.148 320 L CA 0.372 55.146 54.840 -0.109 0.000 0.825 320 L CB 0.837 42.821 42.059 -0.124 0.000 1.117 320 L HN 0.317 nan 8.230 nan 0.000 0.456 321 V N 0.818 120.716 119.914 -0.028 0.000 3.253 321 V HA 0.322 4.432 4.120 -0.016 0.000 0.320 321 V C 0.249 176.374 176.094 0.051 0.000 1.442 321 V CA -0.451 61.858 62.300 0.014 0.000 1.097 321 V CB 0.429 32.260 31.823 0.013 0.000 1.008 321 V HN 0.309 nan 8.190 nan 0.000 0.463 322 V N 2.425 122.382 119.914 0.072 0.000 2.599 322 V HA 0.122 4.233 4.120 -0.016 0.000 0.300 322 V C 0.860 177.022 176.094 0.114 0.000 1.034 322 V CA 0.288 62.666 62.300 0.131 0.000 1.115 322 V CB 0.254 32.218 31.823 0.236 0.000 0.934 322 V HN 0.631 nan 8.190 nan 0.000 0.485 323 E N 3.490 123.754 120.200 0.106 0.000 2.383 323 E HA 0.192 4.532 4.350 -0.016 0.000 0.264 323 E C -0.071 176.578 176.600 0.082 0.000 1.050 323 E CA -0.237 56.235 56.400 0.119 0.000 0.896 323 E CB 0.534 30.363 29.700 0.215 0.000 0.982 323 E HN 0.607 nan 8.360 nan 0.000 0.424 324 N N 2.603 121.386 118.700 0.138 0.000 2.607 324 N HA 0.068 4.799 4.740 -0.016 0.000 0.271 324 N C -1.876 173.788 175.510 0.258 0.000 1.142 324 N CA -0.331 52.827 53.050 0.180 0.000 0.810 324 N CB 0.565 39.152 38.487 0.167 0.000 1.306 324 N HN 0.625 nan 8.380 nan 0.000 0.536 325 E N 1.296 121.640 120.200 0.240 0.000 2.437 325 E HA 0.566 4.906 4.350 -0.016 0.000 0.280 325 E C -3.122 173.180 176.600 -0.497 0.000 1.044 325 E CA -2.105 54.328 56.400 0.056 0.000 0.826 325 E CB 1.518 31.261 29.700 0.072 0.000 1.358 325 E HN 0.084 nan 8.360 nan 0.000 0.459 326 P HA 0.014 nan 4.420 nan 0.000 0.268 326 P C -0.612 176.396 177.300 -0.487 0.000 1.208 326 P CA -0.387 62.215 63.100 -0.829 0.000 0.777 326 P CB 0.314 31.805 31.700 -0.348 0.000 0.875 327 L N 3.304 124.261 121.223 -0.444 0.000 2.369 327 L HA 0.105 4.435 4.340 -0.016 0.000 0.279 327 L C 1.018 177.680 176.870 -0.345 0.000 1.108 327 L CA 0.636 55.223 54.840 -0.422 0.000 0.852 327 L CB -0.011 41.697 42.059 -0.585 0.000 1.169 327 L HN 0.276 nan 8.230 nan 0.000 0.452 328 K N 2.987 123.191 120.400 -0.326 0.000 2.128 328 K HA 0.129 4.439 4.320 -0.016 0.000 0.202 328 K C -0.312 176.176 176.600 -0.187 0.000 1.050 328 K CA 1.069 57.223 56.287 -0.221 0.000 0.966 328 K CB 0.101 32.480 32.500 -0.201 0.000 0.759 328 K HN 0.883 nan 8.250 nan 0.000 0.454 329 N N -1.040 117.533 118.700 -0.212 0.000 2.504 329 N HA 0.300 5.030 4.740 -0.016 0.000 0.268 329 N C -1.756 173.607 175.510 -0.245 0.000 1.184 329 N CA -0.871 52.044 53.050 -0.224 0.000 0.875 329 N CB 1.034 39.505 38.487 -0.027 0.000 1.630 329 N HN -0.093 nan 8.380 nan 0.000 0.486 330 F N 1.325 120.883 119.950 -0.653 0.000 2.574 330 F HA 0.628 5.147 4.527 -0.013 0.000 0.313 330 F C -2.025 173.360 175.800 -0.693 0.000 1.130 330 F CA -0.530 57.198 58.000 -0.454 0.000 0.936 330 F CB 1.400 40.248 39.000 -0.253 0.000 1.219 330 F HN 0.552 nan 8.300 nan 0.000 0.445 331 Y N 3.394 123.270 120.300 -0.705 0.000 2.373 331 Y HA 0.332 4.873 4.550 -0.015 0.000 0.336 331 Y C -0.442 175.033 175.900 -0.708 0.000 0.979 331 Y CA -1.343 56.495 58.100 -0.436 0.000 1.080 331 Y CB 1.179 39.538 38.460 -0.167 0.000 1.190 331 Y HN 0.456 nan 8.280 nan 0.000 0.446 332 D N 1.953 122.197 120.400 -0.260 0.000 2.472 332 D HA 0.297 4.927 4.640 -0.016 0.000 0.237 332 D C 0.201 176.371 176.300 -0.217 0.000 1.141 332 D CA 0.347 54.221 54.000 -0.210 0.000 0.875 332 D CB 0.906 41.708 40.800 0.004 0.000 1.192 332 D HN 0.682 nan 8.370 nan 0.000 0.450 333 A N 2.356 124.942 122.820 -0.390 0.000 2.313 333 A HA 0.273 4.583 4.320 -0.016 0.000 0.261 333 A C 0.372 177.935 177.584 -0.034 0.000 1.090 333 A CA -0.499 51.361 52.037 -0.294 0.000 0.807 333 A CB 0.199 18.825 19.000 -0.623 0.000 1.055 333 A HN 0.502 nan 8.150 nan 0.000 0.492 334 E N 0.302 120.563 120.200 0.102 0.000 2.438 334 E HA -0.005 4.335 4.350 -0.016 0.000 0.261 334 E C 1.209 177.773 176.600 -0.060 0.000 1.103 334 E CA 0.264 56.690 56.400 0.044 0.000 0.959 334 E CB 0.437 30.187 29.700 0.084 0.000 0.958 334 E HN 0.688 nan 8.360 nan 0.000 0.447 335 E N 1.923 122.149 120.200 0.043 0.000 2.130 335 E HA -0.270 4.070 4.350 -0.016 0.000 0.196 335 E C 1.676 178.310 176.600 0.057 0.000 0.998 335 E CA 1.555 57.987 56.400 0.052 0.000 0.806 335 E CB -0.194 29.559 29.700 0.088 0.000 0.738 335 E HN 0.784 nan 8.360 nan 0.000 0.459 336 Y N -1.192 119.118 120.300 0.016 0.000 2.483 336 Y HA -0.073 4.468 4.550 -0.015 0.000 0.291 336 Y C 1.993 177.917 175.900 0.040 0.000 1.143 336 Y CA 1.418 59.504 58.100 -0.023 0.000 1.289 336 Y CB -0.731 37.678 38.460 -0.085 0.000 0.983 336 Y HN 0.095 nan 8.280 nan 0.000 0.556 337 H N -0.047 118.876 119.070 -0.245 0.000 2.497 337 H HA 0.118 4.663 4.556 -0.018 0.000 0.282 337 H C 0.436 175.776 175.328 0.019 0.000 1.003 337 H CA 0.614 56.630 56.048 -0.053 0.000 1.307 337 H CB 0.185 29.817 29.762 -0.217 0.000 1.437 337 H HN 0.369 nan 8.280 nan 0.000 0.544 338 Q N 1.599 121.436 119.800 0.062 0.000 2.337 338 Q HA -0.002 4.328 4.340 -0.016 0.000 0.270 338 Q C 0.169 176.210 176.000 0.069 0.000 1.002 338 Q CA 0.183 56.005 55.803 0.033 0.000 0.888 338 Q CB 0.486 29.225 28.738 0.002 0.000 1.222 338 Q HN 0.330 nan 8.270 nan 0.000 0.400 339 D N 1.231 121.677 120.400 0.077 0.000 2.811 339 D HA -0.266 4.364 4.640 -0.016 0.000 0.231 339 D C 0.635 176.966 176.300 0.052 0.000 1.157 339 D CA 0.687 54.724 54.000 0.063 0.000 0.716 339 D CB -1.244 39.568 40.800 0.020 0.000 1.077 339 D HN 0.730 nan 8.370 nan 0.000 0.428 340 Y N 0.664 120.941 120.300 -0.039 0.000 2.081 340 Y HA -0.230 4.309 4.550 -0.018 0.000 0.280 340 Y C 2.306 178.095 175.900 -0.184 0.000 1.163 340 Y CA 2.024 60.012 58.100 -0.186 0.000 1.135 340 Y CB -0.318 37.866 38.460 -0.460 0.000 0.970 340 Y HN 0.252 nan 8.280 nan 0.000 0.498 341 L N -0.423 120.813 121.223 0.021 0.000 2.376 341 L HA -0.161 4.170 4.340 -0.016 0.000 0.219 341 L C 2.165 178.989 176.870 -0.077 0.000 1.133 341 L CA 0.707 55.529 54.840 -0.029 0.000 0.816 341 L CB -0.353 41.779 42.059 0.121 0.000 0.933 341 L HN 0.352 nan 8.230 nan 0.000 0.449 342 I N -0.386 120.146 120.570 -0.063 0.000 2.584 342 I HA -0.195 3.965 4.170 -0.016 0.000 0.255 342 I C 2.196 178.251 176.117 -0.103 0.000 1.145 342 I CA 1.073 62.339 61.300 -0.057 0.000 1.462 342 I CB 0.026 38.010 38.000 -0.027 0.000 1.102 342 I HN 0.194 nan 8.210 nan 0.000 0.433 343 K N 0.672 120.973 120.400 -0.165 0.000 2.243 343 K HA 0.021 4.331 4.320 -0.016 0.000 0.201 343 K C -0.072 176.371 176.600 -0.262 0.000 1.051 343 K CA 0.723 56.894 56.287 -0.194 0.000 0.970 343 K CB 0.024 32.400 32.500 -0.208 0.000 0.755 343 K HN 0.247 nan 8.250 nan 0.000 0.465 344 N N 0.682 119.154 118.700 -0.379 0.000 2.841 344 N HA 0.142 4.872 4.740 -0.016 0.000 0.257 344 N C -2.483 172.891 175.510 -0.225 0.000 1.396 344 N CA -1.266 51.562 53.050 -0.371 0.000 0.823 344 N CB 1.537 39.616 38.487 -0.679 0.000 1.162 344 N HN -0.185 nan 8.380 nan 0.000 0.503 345 P HA -0.165 nan 4.420 nan 0.000 0.218 345 P C 0.069 177.355 177.300 -0.023 0.000 1.146 345 P CA 1.324 64.389 63.100 -0.059 0.000 0.820 345 P CB 0.175 31.848 31.700 -0.044 0.000 0.778 346 N N -1.550 117.133 118.700 -0.028 0.000 2.270 346 N HA 0.122 4.852 4.740 -0.016 0.000 0.198 346 N C 0.994 176.545 175.510 0.067 0.000 1.117 346 N CA -0.324 52.739 53.050 0.021 0.000 0.845 346 N CB 0.074 38.570 38.487 0.016 0.000 0.980 346 N HN 0.085 nan 8.380 nan 0.000 0.486 347 G N 0.181 109.009 108.800 0.046 0.000 2.664 347 G HA2 -0.063 3.887 3.960 -0.016 0.000 0.242 347 G HA3 -0.063 3.887 3.960 -0.016 0.000 0.242 347 G C -0.668 174.431 174.900 0.331 0.000 1.225 347 G CA -0.242 44.967 45.100 0.180 0.000 0.849 347 G HN 0.222 nan 8.290 nan 0.000 0.581 348 Y N 0.406 120.941 120.300 0.392 0.000 2.411 348 Y HA 0.438 4.979 4.550 -0.015 0.000 0.333 348 Y C 0.351 176.527 175.900 0.459 0.000 1.186 348 Y CA -0.047 58.295 58.100 0.404 0.000 1.381 348 Y CB 1.044 39.779 38.460 0.457 0.000 1.273 348 Y HN 0.501 nan 8.280 nan 0.000 0.546 349 S N 4.951 120.351 115.700 -0.501 0.000 2.626 349 S HA 0.186 4.647 4.470 -0.016 0.000 0.275 349 S C -0.220 174.107 174.600 -0.456 0.000 1.175 349 S CA -0.716 57.247 58.200 -0.395 0.000 0.982 349 S CB 0.068 63.234 63.200 -0.057 0.000 1.093 349 S HN 0.915 nan 8.310 nan 0.000 0.472 350 H N 4.490 123.242 119.070 -0.531 0.000 2.539 350 H HA 0.421 4.967 4.556 -0.016 0.000 0.267 350 H C 0.123 175.367 175.328 -0.140 0.000 0.982 350 H CA -0.094 55.802 56.048 -0.254 0.000 1.146 350 H CB -0.220 29.451 29.762 -0.151 0.000 1.382 350 H HN 0.484 nan 8.280 nan 0.000 0.577 351 I N 1.581 121.839 120.570 -0.520 0.000 2.509 351 I HA 0.073 4.233 4.170 -0.016 0.000 0.293 351 I C -0.292 175.702 176.117 -0.204 0.000 1.020 351 I CA -1.026 60.014 61.300 -0.433 0.000 1.088 351 I CB 2.270 39.930 38.000 -0.567 0.000 1.267 351 I HN -0.114 nan 8.210 nan 0.000 0.430 352 D N 6.739 127.052 120.400 -0.146 0.000 2.470 352 D HA 0.120 4.750 4.640 -0.016 0.000 0.226 352 D C 1.267 177.564 176.300 -0.005 0.000 1.196 352 D CA -0.218 53.749 54.000 -0.056 0.000 0.979 352 D CB 0.594 41.372 40.800 -0.037 0.000 1.059 352 D HN 0.285 nan 8.370 nan 0.000 0.515 353 I N 3.131 123.721 120.570 0.033 0.000 2.479 353 I HA -0.291 3.869 4.170 -0.016 0.000 0.258 353 I C 2.080 178.274 176.117 0.127 0.000 1.165 353 I CA 0.931 62.314 61.300 0.138 0.000 1.422 353 I CB -0.633 37.428 38.000 0.101 0.000 1.087 353 I HN 0.411 nan 8.210 nan 0.000 0.441 354 R N 1.107 121.647 120.500 0.067 0.000 2.105 354 R HA -0.165 4.165 4.340 -0.016 0.000 0.239 354 R C 2.024 178.365 176.300 0.068 0.000 1.135 354 R CA 1.049 57.176 56.100 0.046 0.000 0.967 354 R CB -0.402 29.915 30.300 0.029 0.000 0.861 354 R HN 0.398 nan 8.270 nan 0.000 0.442 355 K N 0.578 121.042 120.400 0.106 0.000 2.442 355 K HA -0.108 4.203 4.320 -0.016 0.000 0.200 355 K C 1.902 178.635 176.600 0.222 0.000 1.045 355 K CA 1.027 57.400 56.287 0.143 0.000 0.937 355 K CB -0.094 32.476 32.500 0.118 0.000 0.757 355 K HN 0.216 nan 8.250 nan 0.000 0.474 356 A N 1.668 124.590 122.820 0.170 0.000 2.066 356 A HA -0.146 4.164 4.320 -0.016 0.000 0.218 356 A C 1.375 178.915 177.584 -0.073 0.000 1.157 356 A CA 1.288 53.236 52.037 -0.149 0.000 0.670 356 A CB -0.060 18.588 19.000 -0.586 0.000 0.804 356 A HN 0.191 nan 8.150 nan 0.000 0.453 357 D N 0.515 120.908 120.400 -0.011 0.000 2.269 357 D HA -0.043 4.587 4.640 -0.016 0.000 0.208 357 D C 0.288 176.613 176.300 0.043 0.000 0.963 357 D CA 0.379 54.379 54.000 0.000 0.000 0.864 357 D CB -0.219 40.580 40.800 -0.001 0.000 0.936 357 D HN 0.591 nan 8.370 nan 0.000 0.505 358 E N 2.473 122.716 120.200 0.071 0.000 2.415 358 E HA 0.064 4.404 4.350 -0.016 0.000 0.263 358 E C -2.077 174.571 176.600 0.080 0.000 0.995 358 E CA -1.110 55.328 56.400 0.064 0.000 0.915 358 E CB 0.608 30.344 29.700 0.060 0.000 0.951 358 E HN 0.148 nan 8.360 nan 0.000 0.449 359 P HA 0.047 nan 4.420 nan 0.000 0.274 359 P C -0.446 176.837 177.300 -0.028 0.000 1.231 359 P CA -0.163 62.958 63.100 0.034 0.000 0.790 359 P CB 0.766 32.478 31.700 0.020 0.000 0.951 360 L N 3.642 124.816 121.223 -0.082 0.000 2.410 360 L HA 0.174 4.504 4.340 -0.016 0.000 0.273 360 L C -1.120 175.702 176.870 -0.080 0.000 1.152 360 L CA -1.453 53.289 54.840 -0.165 0.000 0.855 360 L CB -0.772 41.143 42.059 -0.239 0.000 1.129 360 L HN 0.377 nan 8.230 nan 0.000 0.463 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 361 P CB 0.000 31.679 31.700 -0.035 0.000 0.726