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 3bqf_1_A DATA FIRST_RESID 196 DATA SEQUENCE MNTRTIYLAG GSFWGLEAYF QRIDGVVDAV SGYANGNTKN PSYEDVSYRH DATA SEQUENCE TGHAETVKVT YDADKLSLDD ILQYFFRVVD PTSLNKQGND TGTQYRSGVY DATA SEQUENCE YTDPAEKAVI AAALKREQQK YQLPLVVENE PLKNFYDAEE YHQDYLIKNP DATA SEQUENCE NGYCHIDIRK ADEPLPG 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 0.000 176.271 176.300 -0.048 0.000 1.140 196 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 196 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 197 N N 2.848 121.517 118.700 -0.051 0.000 2.558 197 N HA 0.306 5.043 4.740 -0.006 0.000 0.233 197 N C -0.488 174.956 175.510 -0.111 0.000 1.038 197 N CA 0.051 53.061 53.050 -0.067 0.000 0.934 197 N CB 1.224 39.682 38.487 -0.048 0.000 1.175 197 N HN 0.655 nan 8.380 nan 0.000 0.512 198 T N -0.128 114.339 114.554 -0.146 0.000 2.952 198 T HA 0.691 5.038 4.350 -0.006 0.000 0.286 198 T C 0.193 174.696 174.700 -0.328 0.000 1.024 198 T CA -0.800 61.152 62.100 -0.246 0.000 1.029 198 T CB 2.148 70.895 68.868 -0.202 0.000 1.094 198 T HN 0.318 nan 8.240 nan 0.000 0.515 199 R N -0.264 119.884 120.500 -0.587 0.000 2.774 199 R HA 0.696 5.033 4.340 -0.006 0.000 0.272 199 R C -1.066 174.887 176.300 -0.578 0.000 1.000 199 R CA -0.915 54.843 56.100 -0.571 0.000 0.906 199 R CB 2.558 32.461 30.300 -0.661 0.000 1.227 199 R HN 0.764 nan 8.270 nan 0.000 0.468 200 T N 1.139 115.538 114.554 -0.259 0.000 2.907 200 T HA 0.659 5.005 4.350 -0.006 0.000 0.292 200 T C -1.246 173.418 174.700 -0.061 0.000 1.043 200 T CA -0.554 61.433 62.100 -0.188 0.000 1.003 200 T CB 1.616 70.343 68.868 -0.236 0.000 1.084 200 T HN 0.380 nan 8.240 nan 0.000 0.483 201 I N 1.540 121.996 120.570 -0.191 0.000 2.775 201 I HA 0.495 4.661 4.170 -0.006 0.000 0.295 201 I C -2.113 173.748 176.117 -0.426 0.000 1.287 201 I CA -0.959 60.260 61.300 -0.135 0.000 1.029 201 I CB 1.686 39.641 38.000 -0.074 0.000 1.282 201 I HN 0.661 nan 8.210 nan 0.000 0.426 202 Y N 6.806 126.996 120.300 -0.182 0.000 2.331 202 Y HA 0.688 5.235 4.550 -0.005 0.000 0.338 202 Y C -0.681 175.042 175.900 -0.295 0.000 0.976 202 Y CA -0.631 57.351 58.100 -0.196 0.000 1.137 202 Y CB 1.359 39.788 38.460 -0.052 0.000 1.172 202 Y HN 0.283 nan 8.280 nan 0.000 0.478 203 L N 3.683 124.781 121.223 -0.208 0.000 2.341 203 L HA 0.857 5.193 4.340 -0.006 0.000 0.278 203 L C -0.400 176.458 176.870 -0.021 0.000 1.005 203 L CA -1.086 53.554 54.840 -0.332 0.000 0.818 203 L CB 1.833 43.600 42.059 -0.486 0.000 1.259 203 L HN 0.667 nan 8.230 nan 0.000 0.418 204 A N 1.794 124.605 122.820 -0.014 0.000 2.291 204 A HA 0.772 5.089 4.320 -0.006 0.000 0.311 204 A C 0.391 178.180 177.584 0.343 0.000 1.224 204 A CA -0.259 51.901 52.037 0.205 0.000 0.821 204 A CB 1.069 20.192 19.000 0.204 0.000 1.172 204 A HN 0.874 nan 8.150 nan 0.000 0.494 205 G N 1.376 110.392 108.800 0.360 0.000 5.252 205 G HA2 0.617 4.573 3.960 -0.006 0.000 0.214 205 G HA3 0.617 4.573 3.960 -0.006 0.000 0.214 205 G C 0.450 175.470 174.900 0.201 0.000 0.817 205 G CA 0.683 45.955 45.100 0.288 0.000 0.715 205 G HN 2.192 nan 8.290 nan 0.000 0.480 206 G N 0.148 109.102 108.800 0.257 0.000 2.472 206 G HA2 0.223 4.179 3.960 -0.006 0.000 0.205 206 G HA3 0.223 4.179 3.960 -0.006 0.000 0.205 206 G C 0.253 175.330 174.900 0.295 0.000 1.270 206 G CA 0.004 45.273 45.100 0.281 0.000 0.974 206 G HN 1.439 nan 8.290 nan 0.000 0.542 207 S N 0.459 116.287 115.700 0.213 0.000 2.673 207 S HA 0.271 4.737 4.470 -0.006 0.000 0.308 207 S C 1.707 176.383 174.600 0.127 0.000 1.246 207 S CA 0.809 59.052 58.200 0.071 0.000 1.077 207 S CB -0.411 62.852 63.200 0.105 0.000 0.814 207 S HN 1.676 nan 8.310 nan 0.000 0.503 208 F N 4.645 124.646 119.950 0.086 0.000 2.546 208 F HA 0.168 4.691 4.527 -0.006 0.000 0.298 208 F C 1.247 177.211 175.800 0.273 0.000 1.120 208 F CA -0.759 57.335 58.000 0.156 0.000 1.456 208 F CB -1.254 37.824 39.000 0.129 0.000 1.088 208 F HN 0.519 nan 8.300 nan 0.000 0.572 209 W N 1.888 123.504 121.300 0.526 0.000 2.354 209 W HA 0.101 4.758 4.660 -0.004 0.000 0.315 209 W C 2.659 179.314 176.519 0.226 0.000 1.206 209 W CA 1.327 58.872 57.345 0.334 0.000 1.290 209 W CB -1.488 28.108 29.460 0.226 0.000 1.152 209 W HN 0.182 nan 8.180 nan 0.000 0.489 210 G N 0.136 109.168 108.800 0.386 0.000 2.402 210 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.216 210 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.216 210 G C 1.529 176.544 174.900 0.192 0.000 1.162 210 G CA 0.899 46.103 45.100 0.174 0.000 0.777 210 G HN 0.159 nan 8.290 nan 0.000 0.539 211 L N 0.759 122.126 121.223 0.241 0.000 2.083 211 L HA 0.010 4.347 4.340 -0.006 0.000 0.209 211 L C 2.644 179.790 176.870 0.459 0.000 1.083 211 L CA 2.460 57.510 54.840 0.350 0.000 0.752 211 L CB -0.465 41.825 42.059 0.386 0.000 0.899 211 L HN 0.480 nan 8.230 nan 0.000 0.433 212 E N -0.616 119.808 120.200 0.374 0.000 2.028 212 E HA -0.236 4.110 4.350 -0.006 0.000 0.191 212 E C 2.103 178.850 176.600 0.245 0.000 0.988 212 E CA 1.157 57.736 56.400 0.297 0.000 0.799 212 E CB -0.216 29.621 29.700 0.227 0.000 0.755 212 E HN 0.532 nan 8.360 nan 0.000 0.447 213 A N 0.567 123.519 122.820 0.220 0.000 1.917 213 A HA -0.236 4.080 4.320 -0.006 0.000 0.219 213 A C 2.113 179.769 177.584 0.119 0.000 1.182 213 A CA 1.727 53.851 52.037 0.144 0.000 0.633 213 A CB -1.118 17.964 19.000 0.136 0.000 0.819 213 A HN 0.627 nan 8.150 nan 0.000 0.448 214 Y N -0.617 119.680 120.300 -0.005 0.000 2.097 214 Y HA -0.239 4.307 4.550 -0.007 0.000 0.282 214 Y C 1.940 177.684 175.900 -0.260 0.000 1.152 214 Y CA 2.017 60.025 58.100 -0.154 0.000 1.136 214 Y CB -0.689 37.640 38.460 -0.219 0.000 0.975 214 Y HN 0.269 nan 8.280 nan 0.000 0.498 215 F N 0.493 120.369 119.950 -0.123 0.000 2.293 215 F HA -0.143 4.381 4.527 -0.005 0.000 0.300 215 F C 2.459 178.123 175.800 -0.226 0.000 1.086 215 F CA 1.527 59.360 58.000 -0.278 0.000 1.375 215 F CB -0.546 38.394 39.000 -0.101 0.000 1.045 215 F HN 0.147 nan 8.300 nan 0.000 0.516 216 Q N 0.030 119.841 119.800 0.018 0.000 2.364 216 Q HA -0.146 4.190 4.340 -0.006 0.000 0.207 216 Q C 1.878 177.830 176.000 -0.081 0.000 0.970 216 Q CA 0.895 56.690 55.803 -0.014 0.000 0.888 216 Q CB -0.080 28.667 28.738 0.015 0.000 0.951 216 Q HN 0.501 nan 8.270 nan 0.000 0.469 217 R N -0.272 120.134 120.500 -0.156 0.000 2.334 217 R HA 0.189 4.525 4.340 -0.006 0.000 0.216 217 R C 0.096 176.255 176.300 -0.235 0.000 0.905 217 R CA -0.063 55.939 56.100 -0.165 0.000 1.064 217 R CB 0.131 30.344 30.300 -0.145 0.000 1.046 217 R HN 0.038 nan 8.270 nan 0.000 0.508 218 I N 2.678 123.054 120.570 -0.322 0.000 2.352 218 I HA 0.058 4.224 4.170 -0.006 0.000 0.290 218 I C -0.354 175.648 176.117 -0.192 0.000 1.036 218 I CA -0.776 60.292 61.300 -0.386 0.000 1.336 218 I CB 1.128 38.714 38.000 -0.692 0.000 1.407 218 I HN 0.085 nan 8.210 nan 0.000 0.497 219 D N 5.372 125.696 120.400 -0.126 0.000 2.412 219 D HA 0.303 4.939 4.640 -0.006 0.000 0.257 219 D C 0.922 177.212 176.300 -0.016 0.000 1.217 219 D CA 1.304 55.275 54.000 -0.050 0.000 0.897 219 D CB 0.549 41.336 40.800 -0.021 0.000 1.132 219 D HN 0.806 nan 8.370 nan 0.000 0.493 220 G N 2.227 111.029 108.800 0.003 0.000 2.380 220 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.197 220 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.197 220 G C 0.045 174.988 174.900 0.072 0.000 1.001 220 G CA -0.056 45.073 45.100 0.049 0.000 0.668 220 G HN 0.591 nan 8.290 nan 0.000 0.483 221 V N 2.397 122.330 119.914 0.032 0.000 2.408 221 V HA 0.366 4.482 4.120 -0.006 0.000 0.267 221 V C 1.689 177.795 176.094 0.019 0.000 1.047 221 V CA 0.195 62.526 62.300 0.051 0.000 0.937 221 V CB 1.437 33.279 31.823 0.033 0.000 0.999 221 V HN 0.154 nan 8.190 nan 0.000 0.472 222 V N 3.150 123.073 119.914 0.015 0.000 2.649 222 V HA 0.097 4.213 4.120 -0.006 0.000 0.248 222 V C 0.532 176.613 176.094 -0.022 0.000 1.054 222 V CA 1.350 63.643 62.300 -0.013 0.000 1.073 222 V CB -0.101 31.703 31.823 -0.031 0.000 0.699 222 V HN 0.989 nan 8.190 nan 0.000 0.463 223 D N -1.891 118.493 120.400 -0.026 0.000 2.653 223 D HA 0.636 5.272 4.640 -0.006 0.000 0.258 223 D C -1.476 174.797 176.300 -0.046 0.000 1.252 223 D CA 0.217 54.197 54.000 -0.034 0.000 0.777 223 D CB 2.091 42.862 40.800 -0.047 0.000 1.339 223 D HN 0.140 nan 8.370 nan 0.000 0.422 224 A N 1.213 124.013 122.820 -0.033 0.000 2.442 224 A HA 0.601 4.917 4.320 -0.006 0.000 0.284 224 A C -1.582 175.990 177.584 -0.020 0.000 1.058 224 A CA -0.512 51.504 52.037 -0.035 0.000 0.738 224 A CB 1.047 20.068 19.000 0.035 0.000 1.242 224 A HN 0.265 nan 8.150 nan 0.000 0.421 225 V N 1.881 121.773 119.914 -0.037 0.000 2.495 225 V HA 0.512 4.629 4.120 -0.006 0.000 0.298 225 V C 0.426 176.553 176.094 0.055 0.000 1.031 225 V CA -0.527 61.783 62.300 0.017 0.000 0.871 225 V CB 1.942 33.807 31.823 0.070 0.000 0.988 225 V HN 0.860 nan 8.190 nan 0.000 0.432 226 S N 2.805 118.454 115.700 -0.086 0.000 2.513 226 S HA 0.801 5.268 4.470 -0.006 0.000 0.276 226 S C 0.458 174.850 174.600 -0.347 0.000 1.254 226 S CA 0.071 58.061 58.200 -0.350 0.000 1.053 226 S CB 1.385 63.972 63.200 -1.022 0.000 0.958 226 S HN 1.167 nan 8.310 nan 0.000 0.491 227 G N 1.321 110.000 108.800 -0.203 0.000 2.706 227 G HA2 0.597 4.553 3.960 -0.006 0.000 0.307 227 G HA3 0.597 4.553 3.960 -0.006 0.000 0.307 227 G C -2.318 172.295 174.900 -0.478 0.000 1.307 227 G CA -0.614 44.126 45.100 -0.599 0.000 0.790 227 G HN 0.506 nan 8.290 nan 0.000 0.503 228 Y N 0.085 120.272 120.300 -0.188 0.000 2.331 228 Y HA 0.749 5.296 4.550 -0.005 0.000 0.334 228 Y C 0.531 176.488 175.900 0.095 0.000 0.960 228 Y CA -0.817 57.300 58.100 0.028 0.000 1.130 228 Y CB 1.957 40.347 38.460 -0.117 0.000 1.164 228 Y HN 0.759 nan 8.280 nan 0.000 0.458 229 A N 2.087 125.144 122.820 0.396 0.000 2.384 229 A HA 0.679 4.995 4.320 -0.006 0.000 0.312 229 A C -0.222 177.391 177.584 0.049 0.000 1.113 229 A CA -1.092 51.110 52.037 0.274 0.000 0.779 229 A CB 0.544 19.751 19.000 0.345 0.000 1.307 229 A HN 0.831 nan 8.150 nan 0.000 0.436 230 N N -0.459 118.150 118.700 -0.152 0.000 2.705 230 N HA -0.148 4.589 4.740 -0.006 0.000 0.255 230 N C 0.195 175.515 175.510 -0.317 0.000 1.008 230 N CA 1.418 54.286 53.050 -0.304 0.000 0.742 230 N CB -1.095 37.051 38.487 -0.569 0.000 0.906 230 N HN 1.194 nan 8.380 nan 0.000 0.541 231 G N -0.699 107.793 108.800 -0.513 0.000 2.705 231 G HA2 0.439 4.395 3.960 -0.006 0.000 0.299 231 G HA3 0.439 4.395 3.960 -0.006 0.000 0.299 231 G C 0.720 175.292 174.900 -0.547 0.000 1.315 231 G CA -0.528 43.944 45.100 -1.046 0.000 1.045 231 G HN 0.222 nan 8.290 nan 0.000 0.517 232 N N -0.613 117.844 118.700 -0.405 0.000 2.236 232 N HA 0.073 4.809 4.740 -0.006 0.000 0.196 232 N C 0.638 176.120 175.510 -0.046 0.000 1.114 232 N CA 0.423 53.382 53.050 -0.153 0.000 0.859 232 N CB 0.834 39.257 38.487 -0.106 0.000 0.982 232 N HN 0.630 nan 8.380 nan 0.000 0.493 233 T N -1.712 112.869 114.554 0.045 0.000 2.940 233 T HA 0.540 4.887 4.350 -0.006 0.000 0.288 233 T C -0.375 174.362 174.700 0.060 0.000 1.045 233 T CA -0.831 61.320 62.100 0.085 0.000 1.018 233 T CB 2.260 71.166 68.868 0.063 0.000 1.151 233 T HN -0.140 nan 8.240 nan 0.000 0.529 234 K N 1.505 121.822 120.400 -0.138 0.000 2.138 234 K HA 0.430 4.746 4.320 -0.006 0.000 0.263 234 K C -0.375 175.832 176.600 -0.656 0.000 0.965 234 K CA -1.072 54.953 56.287 -0.437 0.000 0.868 234 K CB 0.623 33.021 32.500 -0.170 0.000 1.083 234 K HN 0.647 nan 8.250 nan 0.000 0.443 235 N N 1.671 119.607 118.700 -1.274 0.000 2.688 235 N HA -0.115 4.622 4.740 -0.006 0.000 0.258 235 N C -2.363 172.888 175.510 -0.431 0.000 1.016 235 N CA 0.465 53.096 53.050 -0.697 0.000 0.747 235 N CB -1.241 37.066 38.487 -0.300 0.000 0.895 235 N HN 0.615 nan 8.380 nan 0.000 0.543 236 P HA 0.140 nan 4.420 nan 0.000 0.274 236 P C 0.167 177.281 177.300 -0.309 0.000 1.231 236 P CA -0.193 62.645 63.100 -0.437 0.000 0.790 236 P CB 0.984 32.253 31.700 -0.718 0.000 0.951 237 S N 1.525 117.082 115.700 -0.240 0.000 2.730 237 S HA 0.145 4.611 4.470 -0.006 0.000 0.284 237 S C 1.092 175.571 174.600 -0.201 0.000 1.153 237 S CA -0.456 57.697 58.200 -0.079 0.000 0.995 237 S CB 0.301 63.498 63.200 -0.005 0.000 1.058 237 S HN 0.473 nan 8.310 nan 0.000 0.552 238 Y N 0.679 120.937 120.300 -0.069 0.000 2.207 238 Y HA -0.118 4.429 4.550 -0.005 0.000 0.287 238 Y C 2.469 178.258 175.900 -0.185 0.000 1.156 238 Y CA 2.261 60.311 58.100 -0.083 0.000 1.182 238 Y CB -0.370 38.246 38.460 0.261 0.000 0.979 238 Y HN 0.964 nan 8.280 nan 0.000 0.521 239 E N -0.401 119.766 120.200 -0.054 0.000 2.106 239 E HA -0.209 4.137 4.350 -0.006 0.000 0.192 239 E C 1.559 178.053 176.600 -0.176 0.000 0.984 239 E CA 1.439 57.806 56.400 -0.056 0.000 0.806 239 E CB -0.073 29.693 29.700 0.110 0.000 0.750 239 E HN 0.487 nan 8.360 nan 0.000 0.458 240 D N 0.092 120.363 120.400 -0.216 0.000 2.084 240 D HA -0.151 4.486 4.640 -0.006 0.000 0.194 240 D C 2.099 178.204 176.300 -0.325 0.000 0.990 240 D CA 1.297 55.157 54.000 -0.232 0.000 0.826 240 D CB -0.387 40.275 40.800 -0.230 0.000 0.971 240 D HN 0.102 nan 8.370 nan 0.000 0.453 241 V N 0.838 120.473 119.914 -0.465 0.000 2.287 241 V HA -0.217 3.899 4.120 -0.006 0.000 0.248 241 V C 2.481 178.251 176.094 -0.540 0.000 1.053 241 V CA 1.854 63.867 62.300 -0.478 0.000 1.027 241 V CB -0.569 30.845 31.823 -0.682 0.000 0.646 241 V HN 0.127 nan 8.190 nan 0.000 0.447 242 S N -1.591 113.639 115.700 -0.782 0.000 2.406 242 S HA -0.084 4.383 4.470 -0.006 0.000 0.228 242 S C 1.658 175.679 174.600 -0.964 0.000 1.020 242 S CA 1.475 59.073 58.200 -1.002 0.000 0.965 242 S CB -0.190 62.110 63.200 -1.500 0.000 0.798 242 S HN 0.700 nan 8.310 nan 0.000 0.488 243 Y N -0.283 119.788 120.300 -0.381 0.000 2.585 243 Y HA 0.364 4.911 4.550 -0.006 0.000 0.272 243 Y C 1.927 177.425 175.900 -0.669 0.000 1.119 243 Y CA -0.325 57.527 58.100 -0.414 0.000 1.255 243 Y CB 0.025 38.327 38.460 -0.262 0.000 1.284 243 Y HN -0.057 nan 8.280 nan 0.000 0.499 244 R N 0.346 120.625 120.500 -0.369 0.000 2.313 244 R HA 0.033 4.369 4.340 -0.006 0.000 0.199 244 R C -0.481 175.622 176.300 -0.328 0.000 0.958 244 R CA 0.452 56.348 56.100 -0.341 0.000 1.047 244 R CB -1.049 29.156 30.300 -0.158 0.000 0.955 244 R HN 0.481 nan 8.270 nan 0.000 0.481 245 H N -0.143 118.880 119.070 -0.079 0.000 2.756 245 H HA -0.116 4.436 4.556 -0.006 0.000 0.315 245 H C 0.967 176.252 175.328 -0.072 0.000 1.210 245 H CA 1.148 57.147 56.048 -0.081 0.000 1.150 245 H CB -2.307 27.422 29.762 -0.055 0.000 1.463 245 H HN 0.304 nan 8.280 nan 0.000 0.427 246 T N -3.597 110.952 114.554 -0.009 0.000 3.072 246 T HA 0.194 4.541 4.350 -0.006 0.000 0.266 246 T C 2.043 176.705 174.700 -0.063 0.000 1.127 246 T CA 1.279 63.388 62.100 0.015 0.000 1.107 246 T CB 0.155 69.102 68.868 0.130 0.000 0.910 246 T HN 1.081 nan 8.240 nan 0.000 0.513 247 G N 0.768 109.534 108.800 -0.057 0.000 2.199 247 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.254 247 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.254 247 G C -0.038 174.769 174.900 -0.156 0.000 0.982 247 G CA 0.150 45.180 45.100 -0.118 0.000 0.632 247 G HN 0.761 nan 8.290 nan 0.000 0.529 248 H N 0.969 120.002 119.070 -0.062 0.000 2.771 248 H HA 0.560 5.113 4.556 -0.006 0.000 0.364 248 H C 0.763 176.093 175.328 0.002 0.000 1.133 248 H CA 1.004 57.047 56.048 -0.008 0.000 1.423 248 H CB 1.043 30.822 29.762 0.029 0.000 1.425 248 H HN 0.651 nan 8.280 nan 0.000 0.606 249 A N 2.166 125.110 122.820 0.207 0.000 2.330 249 A HA 0.272 4.589 4.320 -0.006 0.000 0.327 249 A C -0.233 177.514 177.584 0.271 0.000 1.155 249 A CA -0.862 51.283 52.037 0.179 0.000 0.803 249 A CB 0.542 19.692 19.000 0.252 0.000 1.208 249 A HN 0.827 nan 8.150 nan 0.000 0.477 250 E N 1.444 121.732 120.200 0.147 0.000 2.406 250 E HA 0.255 4.601 4.350 -0.006 0.000 0.258 250 E C -0.437 176.385 176.600 0.370 0.000 1.043 250 E CA 0.636 57.156 56.400 0.201 0.000 0.929 250 E CB 0.422 29.971 29.700 -0.251 0.000 0.969 250 E HN 0.578 nan 8.360 nan 0.000 0.462 251 T N 1.694 116.554 114.554 0.510 0.000 2.907 251 T HA 0.379 4.726 4.350 -0.006 0.000 0.292 251 T C -0.577 174.406 174.700 0.472 0.000 1.043 251 T CA -0.669 61.728 62.100 0.496 0.000 1.003 251 T CB 1.728 70.962 68.868 0.609 0.000 1.084 251 T HN 0.090 nan 8.240 nan 0.000 0.483 252 V N 2.764 122.851 119.914 0.288 0.000 2.384 252 V HA 0.417 4.534 4.120 -0.006 0.000 0.287 252 V C 0.210 176.232 176.094 -0.119 0.000 1.020 252 V CA -0.874 61.504 62.300 0.130 0.000 0.850 252 V CB 1.495 33.386 31.823 0.114 0.000 0.987 252 V HN 0.728 nan 8.190 nan 0.000 0.436 253 K N 4.690 124.937 120.400 -0.255 0.000 2.310 253 K HA 0.433 4.749 4.320 -0.006 0.000 0.290 253 K C -1.022 175.273 176.600 -0.509 0.000 1.077 253 K CA -0.256 55.590 56.287 -0.736 0.000 0.922 253 K CB 0.896 32.864 32.500 -0.887 0.000 1.057 253 K HN 0.506 nan 8.250 nan 0.000 0.479 254 V N 4.452 124.039 119.914 -0.545 0.000 2.350 254 V HA 0.173 4.290 4.120 -0.006 0.000 0.276 254 V C -0.134 175.839 176.094 -0.202 0.000 1.028 254 V CA -0.643 61.443 62.300 -0.357 0.000 0.860 254 V CB 1.495 33.014 31.823 -0.507 0.000 0.990 254 V HN 0.749 nan 8.190 nan 0.000 0.453 255 T N 6.104 120.580 114.554 -0.131 0.000 2.749 255 T HA 0.623 4.970 4.350 -0.006 0.000 0.287 255 T C -0.655 174.049 174.700 0.006 0.000 0.970 255 T CA -0.173 61.860 62.100 -0.112 0.000 0.980 255 T CB 0.392 69.176 68.868 -0.139 0.000 0.924 255 T HN 0.650 nan 8.240 nan 0.000 0.456 256 Y N 0.070 120.306 120.300 -0.106 0.000 2.602 256 Y HA 0.661 5.207 4.550 -0.007 0.000 0.342 256 Y C -0.311 175.563 175.900 -0.043 0.000 1.029 256 Y CA -1.732 56.330 58.100 -0.063 0.000 1.080 256 Y CB 0.961 39.394 38.460 -0.046 0.000 1.284 256 Y HN 0.313 nan 8.280 nan 0.000 0.485 257 D N 1.568 122.014 120.400 0.078 0.000 2.342 257 D HA 0.161 4.798 4.640 -0.006 0.000 0.260 257 D C 0.901 177.234 176.300 0.055 0.000 1.278 257 D CA 0.478 54.485 54.000 0.011 0.000 0.910 257 D CB 1.516 42.340 40.800 0.041 0.000 1.079 257 D HN 0.851 nan 8.370 nan 0.000 0.496 258 A N 4.179 126.955 122.820 -0.074 0.000 2.178 258 A HA -0.151 4.166 4.320 -0.006 0.000 0.218 258 A C 1.542 179.156 177.584 0.050 0.000 1.157 258 A CA 0.979 53.008 52.037 -0.014 0.000 0.689 258 A CB 0.083 19.021 19.000 -0.104 0.000 0.787 258 A HN 0.553 nan 8.150 nan 0.000 0.465 259 D N -0.775 119.645 120.400 0.033 0.000 2.327 259 D HA 0.020 4.656 4.640 -0.006 0.000 0.205 259 D C 1.668 177.999 176.300 0.051 0.000 0.989 259 D CA 0.773 54.793 54.000 0.034 0.000 0.873 259 D CB 0.090 40.899 40.800 0.014 0.000 0.955 259 D HN 0.524 nan 8.370 nan 0.000 0.515 260 K N -0.275 120.168 120.400 0.072 0.000 2.214 260 K HA 0.226 4.542 4.320 -0.006 0.000 0.201 260 K C 0.724 177.384 176.600 0.099 0.000 1.049 260 K CA 0.409 56.741 56.287 0.075 0.000 0.978 260 K CB 1.090 33.632 32.500 0.070 0.000 0.842 260 K HN -0.034 nan 8.250 nan 0.000 0.474 261 L N 0.962 122.277 121.223 0.152 0.000 2.370 261 L HA 0.304 4.641 4.340 -0.006 0.000 0.266 261 L C -0.178 176.799 176.870 0.177 0.000 1.002 261 L CA -0.948 53.980 54.840 0.147 0.000 0.818 261 L CB 2.099 44.242 42.059 0.140 0.000 1.325 261 L HN 0.040 nan 8.230 nan 0.000 0.418 262 S N 0.589 116.339 115.700 0.083 0.000 2.722 262 S HA 0.345 4.812 4.470 -0.006 0.000 0.292 262 S C 0.546 175.129 174.600 -0.029 0.000 1.135 262 S CA -0.741 57.514 58.200 0.091 0.000 1.003 262 S CB 1.604 64.835 63.200 0.051 0.000 1.067 262 S HN 0.579 nan 8.310 nan 0.000 0.546 263 L N 0.641 121.876 121.223 0.021 0.000 2.083 263 L HA -0.050 4.286 4.340 -0.006 0.000 0.209 263 L C 1.748 178.557 176.870 -0.101 0.000 1.083 263 L CA 1.948 56.733 54.840 -0.091 0.000 0.752 263 L CB -1.285 40.798 42.059 0.039 0.000 0.899 263 L HN 0.797 nan 8.230 nan 0.000 0.433 264 D N -0.189 120.193 120.400 -0.029 0.000 2.117 264 D HA -0.189 4.448 4.640 -0.006 0.000 0.197 264 D C 1.608 177.897 176.300 -0.019 0.000 0.987 264 D CA 1.553 55.552 54.000 -0.001 0.000 0.829 264 D CB 0.027 40.840 40.800 0.021 0.000 0.961 264 D HN 0.476 nan 8.370 nan 0.000 0.460 265 D N 0.771 121.144 120.400 -0.045 0.000 2.097 265 D HA -0.121 4.515 4.640 -0.006 0.000 0.195 265 D C 2.265 178.561 176.300 -0.006 0.000 0.989 265 D CA 0.331 54.287 54.000 -0.072 0.000 0.827 265 D CB -0.154 40.628 40.800 -0.029 0.000 0.966 265 D HN 0.196 nan 8.370 nan 0.000 0.456 266 I N 1.153 121.716 120.570 -0.012 0.000 2.163 266 I HA -0.229 3.937 4.170 -0.006 0.000 0.243 266 I C 2.602 178.796 176.117 0.129 0.000 1.085 266 I CA 0.856 62.207 61.300 0.084 0.000 1.347 266 I CB -1.062 36.736 38.000 -0.337 0.000 1.044 266 I HN 0.069 nan 8.210 nan 0.000 0.408 267 L N -0.174 121.016 121.223 -0.056 0.000 2.083 267 L HA -0.225 4.112 4.340 -0.006 0.000 0.209 267 L C 2.712 179.485 176.870 -0.161 0.000 1.083 267 L CA 1.139 55.861 54.840 -0.198 0.000 0.752 267 L CB -0.661 41.295 42.059 -0.172 0.000 0.899 267 L HN 0.286 nan 8.230 nan 0.000 0.433 268 Q N -0.670 119.163 119.800 0.056 0.000 2.084 268 Q HA -0.195 4.141 4.340 -0.006 0.000 0.202 268 Q C 2.154 178.237 176.000 0.139 0.000 0.978 268 Q CA 1.689 57.584 55.803 0.154 0.000 0.844 268 Q CB -0.451 28.284 28.738 -0.005 0.000 0.898 268 Q HN 0.476 nan 8.270 nan 0.000 0.426 269 Y N -0.190 120.202 120.300 0.153 0.000 2.145 269 Y HA -0.221 4.326 4.550 -0.005 0.000 0.286 269 Y C 2.114 178.179 175.900 0.274 0.000 1.145 269 Y CA 1.087 59.291 58.100 0.174 0.000 1.148 269 Y CB -0.789 37.694 38.460 0.039 0.000 0.981 269 Y HN 0.130 nan 8.280 nan 0.000 0.507 270 F N -0.395 119.746 119.950 0.318 0.000 2.095 270 F HA -0.268 4.255 4.527 -0.007 0.000 0.298 270 F C 1.789 177.622 175.800 0.055 0.000 1.104 270 F CA 1.408 59.530 58.000 0.203 0.000 1.232 270 F CB -0.780 38.222 39.000 0.003 0.000 0.987 270 F HN -0.052 nan 8.300 nan 0.000 0.475 271 F N 0.796 120.802 119.950 0.094 0.000 2.333 271 F HA -0.041 4.483 4.527 -0.006 0.000 0.300 271 F C 2.383 178.142 175.800 -0.068 0.000 1.083 271 F CA 0.954 58.916 58.000 -0.063 0.000 1.395 271 F CB -1.012 38.038 39.000 0.083 0.000 1.056 271 F HN -0.051 nan 8.300 nan 0.000 0.529 272 R N -0.160 120.421 120.500 0.135 0.000 2.115 272 R HA -0.053 4.284 4.340 -0.006 0.000 0.226 272 R C 1.900 178.139 176.300 -0.101 0.000 1.100 272 R CA 1.651 57.784 56.100 0.056 0.000 0.980 272 R CB -0.304 30.071 30.300 0.124 0.000 0.875 272 R HN 0.361 nan 8.270 nan 0.000 0.445 273 V N -3.283 116.471 119.914 -0.267 0.000 3.605 273 V HA 0.248 4.364 4.120 -0.006 0.000 0.284 273 V C 0.521 176.427 176.094 -0.313 0.000 1.386 273 V CA -0.256 61.811 62.300 -0.388 0.000 1.053 273 V CB 0.727 32.089 31.823 -0.768 0.000 0.857 273 V HN -0.194 nan 8.190 nan 0.000 0.436 274 V N 2.158 121.865 119.914 -0.346 0.000 2.483 274 V HA 0.472 4.588 4.120 -0.006 0.000 0.295 274 V C -0.568 175.430 176.094 -0.161 0.000 1.035 274 V CA -0.305 61.800 62.300 -0.325 0.000 0.896 274 V CB 1.608 33.014 31.823 -0.695 0.000 0.986 274 V HN 0.415 nan 8.190 nan 0.000 0.447 275 D N 7.041 127.395 120.400 -0.077 0.000 2.393 275 D HA 0.214 4.851 4.640 -0.006 0.000 0.232 275 D C -1.450 174.811 176.300 -0.065 0.000 1.192 275 D CA -2.062 51.926 54.000 -0.021 0.000 0.882 275 D CB 1.617 42.429 40.800 0.020 0.000 1.038 275 D HN 0.296 nan 8.370 nan 0.000 0.499 276 P HA -0.001 nan 4.420 nan 0.000 0.253 276 P C 0.608 177.789 177.300 -0.198 0.000 1.281 276 P CA 0.434 63.434 63.100 -0.166 0.000 0.792 276 P CB 0.040 31.589 31.700 -0.252 0.000 1.193 277 T N -4.740 109.721 114.554 -0.154 0.000 3.003 277 T HA 0.117 4.464 4.350 -0.006 0.000 0.261 277 T C 0.720 175.411 174.700 -0.015 0.000 1.003 277 T CA -0.090 61.957 62.100 -0.089 0.000 0.917 277 T CB -0.494 68.344 68.868 -0.050 0.000 1.084 277 T HN 0.114 nan 8.240 nan 0.000 0.522 278 S N 2.192 117.892 115.700 0.001 0.000 2.499 278 S HA 0.648 5.115 4.470 -0.006 0.000 0.279 278 S C -0.454 174.166 174.600 0.032 0.000 1.219 278 S CA -0.910 57.303 58.200 0.021 0.000 1.062 278 S CB 1.188 64.405 63.200 0.027 0.000 0.978 278 S HN 0.297 nan 8.310 nan 0.000 0.489 279 L N 3.863 125.106 121.223 0.033 0.000 2.281 279 L HA 0.402 4.738 4.340 -0.006 0.000 0.285 279 L C 0.019 176.921 176.870 0.053 0.000 1.074 279 L CA 0.538 55.403 54.840 0.042 0.000 0.817 279 L CB -0.404 41.674 42.059 0.032 0.000 1.168 279 L HN 0.842 nan 8.230 nan 0.000 0.434 280 N N 3.508 122.253 118.700 0.074 0.000 2.714 280 N HA -0.262 4.474 4.740 -0.006 0.000 0.252 280 N C -0.580 174.994 175.510 0.105 0.000 1.014 280 N CA 1.094 54.202 53.050 0.097 0.000 0.735 280 N CB -0.814 37.717 38.487 0.072 0.000 0.924 280 N HN 0.718 nan 8.380 nan 0.000 0.540 281 K N 0.342 120.797 120.400 0.092 0.000 2.579 281 K HA 0.145 4.462 4.320 -0.006 0.000 0.257 281 K C -1.733 174.887 176.600 0.033 0.000 0.950 281 K CA -0.494 55.822 56.287 0.048 0.000 0.862 281 K CB 1.033 33.546 32.500 0.022 0.000 1.317 281 K HN -0.097 nan 8.250 nan 0.000 0.436 282 Q N 2.425 122.221 119.800 -0.006 0.000 2.294 282 Q HA 0.332 4.668 4.340 -0.006 0.000 0.264 282 Q C 0.289 176.235 176.000 -0.090 0.000 0.992 282 Q CA 0.221 56.050 55.803 0.042 0.000 0.747 282 Q CB 1.751 30.583 28.738 0.157 0.000 1.262 282 Q HN 0.989 nan 8.270 nan 0.000 0.452 283 G N 4.046 112.794 108.800 -0.086 0.000 2.556 283 G HA2 -0.379 3.577 3.960 -0.006 0.000 0.283 283 G HA3 -0.379 3.577 3.960 -0.006 0.000 0.283 283 G C 0.630 175.403 174.900 -0.211 0.000 1.177 283 G CA 0.402 45.369 45.100 -0.221 0.000 0.978 283 G HN 0.557 nan 8.290 nan 0.000 0.554 284 N N 2.045 120.587 118.700 -0.264 0.000 2.424 284 N HA 0.091 4.827 4.740 -0.006 0.000 0.178 284 N C 0.045 175.400 175.510 -0.258 0.000 1.060 284 N CA 0.781 53.717 53.050 -0.189 0.000 0.901 284 N CB -0.012 38.390 38.487 -0.142 0.000 0.979 284 N HN 0.519 nan 8.380 nan 0.000 0.451 285 D N 1.556 121.696 120.400 -0.433 0.000 2.348 285 D HA 0.062 4.698 4.640 -0.006 0.000 0.259 285 D C -0.092 175.954 176.300 -0.423 0.000 1.296 285 D CA 0.686 54.215 54.000 -0.786 0.000 0.931 285 D CB 0.442 40.337 40.800 -1.508 0.000 1.067 285 D HN -0.060 nan 8.370 nan 0.000 0.503 286 T N 0.655 115.157 114.554 -0.088 0.000 2.829 286 T HA 0.740 5.086 4.350 -0.006 0.000 0.280 286 T C 0.383 175.228 174.700 0.241 0.000 0.999 286 T CA -0.741 61.415 62.100 0.093 0.000 0.983 286 T CB 2.047 70.932 68.868 0.029 0.000 0.968 286 T HN 0.555 nan 8.240 nan 0.000 0.446 287 G N 1.083 110.005 108.800 0.204 0.000 2.317 287 G HA2 0.163 4.120 3.960 -0.006 0.000 0.445 287 G HA3 0.163 4.120 3.960 -0.006 0.000 0.445 287 G C 0.608 175.549 174.900 0.068 0.000 1.486 287 G CA -0.030 45.136 45.100 0.111 0.000 0.991 287 G HN 0.851 nan 8.290 nan 0.000 0.660 288 T N -1.921 112.637 114.554 0.006 0.000 2.946 288 T HA -0.207 4.139 4.350 -0.006 0.000 0.271 288 T C 2.072 176.741 174.700 -0.051 0.000 1.104 288 T CA 2.221 64.319 62.100 -0.002 0.000 1.114 288 T CB -0.224 68.637 68.868 -0.012 0.000 0.867 288 T HN 1.046 nan 8.240 nan 0.000 0.513 289 Q N -0.223 119.456 119.800 -0.201 0.000 2.488 289 Q HA -0.050 4.286 4.340 -0.006 0.000 0.211 289 Q C 0.598 176.352 176.000 -0.411 0.000 0.967 289 Q CA 0.756 56.348 55.803 -0.351 0.000 0.926 289 Q CB -0.364 28.015 28.738 -0.598 0.000 0.992 289 Q HN 0.686 nan 8.270 nan 0.000 0.506 290 Y N 1.570 121.875 120.300 0.008 0.000 2.584 290 Y HA 0.267 4.814 4.550 -0.006 0.000 0.254 290 Y C 0.182 176.124 175.900 0.069 0.000 1.177 290 Y CA -1.012 57.104 58.100 0.026 0.000 1.216 290 Y CB 0.315 38.776 38.460 0.002 0.000 1.172 290 Y HN 0.131 nan 8.280 nan 0.000 0.529 291 R N 0.770 121.375 120.500 0.175 0.000 2.734 291 R HA 0.273 4.610 4.340 -0.006 0.000 0.266 291 R C 0.214 176.629 176.300 0.191 0.000 1.044 291 R CA 0.142 56.340 56.100 0.163 0.000 1.128 291 R CB 0.325 30.706 30.300 0.135 0.000 1.010 291 R HN 0.173 nan 8.270 nan 0.000 0.461 292 S N 0.374 116.179 115.700 0.175 0.000 2.554 292 S HA 0.713 5.179 4.470 -0.006 0.000 0.278 292 S C 0.124 174.825 174.600 0.167 0.000 1.242 292 S CA -0.114 58.212 58.200 0.211 0.000 1.051 292 S CB 1.714 65.034 63.200 0.199 0.000 0.986 292 S HN 0.979 nan 8.310 nan 0.000 0.502 293 G N 0.325 109.174 108.800 0.081 0.000 2.547 293 G HA2 0.521 4.478 3.960 -0.006 0.000 0.291 293 G HA3 0.521 4.478 3.960 -0.006 0.000 0.291 293 G C -1.894 172.633 174.900 -0.621 0.000 1.471 293 G CA -0.672 44.298 45.100 -0.218 0.000 0.798 293 G HN 1.004 nan 8.290 nan 0.000 0.504 294 V N 0.842 120.362 119.914 -0.656 0.000 2.483 294 V HA 0.562 4.679 4.120 -0.006 0.000 0.297 294 V C -1.432 174.388 176.094 -0.458 0.000 1.027 294 V CA -0.869 61.073 62.300 -0.597 0.000 0.855 294 V CB 1.127 32.753 31.823 -0.328 0.000 0.995 294 V HN 0.618 nan 8.190 nan 0.000 0.424 295 Y N 4.810 125.090 120.300 -0.033 0.000 2.364 295 Y HA 0.720 5.266 4.550 -0.006 0.000 0.340 295 Y C -0.154 175.728 175.900 -0.031 0.000 0.975 295 Y CA -1.629 56.395 58.100 -0.127 0.000 1.089 295 Y CB 1.307 39.677 38.460 -0.149 0.000 1.192 295 Y HN 0.729 nan 8.280 nan 0.000 0.454 296 Y N -1.737 118.659 120.300 0.160 0.000 2.487 296 Y HA 0.653 5.199 4.550 -0.006 0.000 0.337 296 Y C 0.767 176.709 175.900 0.070 0.000 1.076 296 Y CA -1.234 56.931 58.100 0.110 0.000 1.115 296 Y CB 1.203 39.702 38.460 0.065 0.000 1.235 296 Y HN 0.569 nan 8.280 nan 0.000 0.468 297 T N -3.323 111.398 114.554 0.278 0.000 3.014 297 T HA 0.134 4.481 4.350 -0.006 0.000 0.250 297 T C -0.252 174.568 174.700 0.200 0.000 1.060 297 T CA 0.313 62.511 62.100 0.163 0.000 1.040 297 T CB 0.027 68.966 68.868 0.118 0.000 0.971 297 T HN 0.631 nan 8.240 nan 0.000 0.497 298 D N 1.801 122.347 120.400 0.244 0.000 2.408 298 D HA 0.374 5.011 4.640 -0.006 0.000 0.243 298 D C -2.164 174.168 176.300 0.054 0.000 1.075 298 D CA -2.476 51.600 54.000 0.127 0.000 0.832 298 D CB 2.403 43.238 40.800 0.058 0.000 1.162 298 D HN -0.134 nan 8.370 nan 0.000 0.515 299 P HA -0.064 nan 4.420 nan 0.000 0.221 299 P C 0.803 177.966 177.300 -0.228 0.000 1.145 299 P CA 0.856 63.892 63.100 -0.106 0.000 0.795 299 P CB 0.292 31.999 31.700 0.011 0.000 0.775 300 A N -0.351 122.386 122.820 -0.137 0.000 2.209 300 A HA -0.128 4.189 4.320 -0.006 0.000 0.212 300 A C 1.862 179.352 177.584 -0.156 0.000 1.158 300 A CA 1.052 53.019 52.037 -0.117 0.000 0.742 300 A CB -0.806 18.160 19.000 -0.056 0.000 0.790 300 A HN 0.220 nan 8.150 nan 0.000 0.472 301 E N -0.473 119.579 120.200 -0.246 0.000 2.385 301 E HA -0.050 4.296 4.350 -0.006 0.000 0.194 301 E C 1.793 178.195 176.600 -0.330 0.000 1.013 301 E CA 0.387 56.657 56.400 -0.218 0.000 0.866 301 E CB 0.010 29.642 29.700 -0.113 0.000 0.832 301 E HN 0.634 nan 8.360 nan 0.000 0.500 302 K N 1.454 121.478 120.400 -0.626 0.000 2.032 302 K HA -0.175 4.141 4.320 -0.006 0.000 0.209 302 K C 2.117 178.619 176.600 -0.163 0.000 1.048 302 K CA 1.371 57.365 56.287 -0.489 0.000 0.927 302 K CB -0.099 32.108 32.500 -0.488 0.000 0.712 302 K HN 0.084 nan 8.250 nan 0.000 0.441 303 A N 0.539 123.278 122.820 -0.135 0.000 1.972 303 A HA -0.084 4.233 4.320 -0.006 0.000 0.219 303 A C 2.197 179.763 177.584 -0.029 0.000 1.169 303 A CA 1.454 53.457 52.037 -0.057 0.000 0.635 303 A CB -0.438 18.532 19.000 -0.050 0.000 0.810 303 A HN 0.189 nan 8.150 nan 0.000 0.446 304 V N 0.121 120.010 119.914 -0.041 0.000 2.307 304 V HA -0.247 3.869 4.120 -0.006 0.000 0.245 304 V C 2.397 178.508 176.094 0.027 0.000 1.045 304 V CA 2.018 64.315 62.300 -0.005 0.000 1.024 304 V CB -0.642 31.175 31.823 -0.010 0.000 0.651 304 V HN 0.578 nan 8.190 nan 0.000 0.449 305 I N 0.458 121.040 120.570 0.020 0.000 2.252 305 I HA -0.199 3.967 4.170 -0.006 0.000 0.245 305 I C 2.655 178.835 176.117 0.104 0.000 1.102 305 I CA 1.413 62.756 61.300 0.073 0.000 1.385 305 I CB -0.586 37.461 38.000 0.078 0.000 1.064 305 I HN 0.269 nan 8.210 nan 0.000 0.414 306 A N 0.800 123.660 122.820 0.066 0.000 1.902 306 A HA -0.149 4.167 4.320 -0.006 0.000 0.217 306 A C 2.551 180.171 177.584 0.060 0.000 1.181 306 A CA 1.839 53.915 52.037 0.065 0.000 0.623 306 A CB -0.857 18.168 19.000 0.041 0.000 0.818 306 A HN 0.418 nan 8.150 nan 0.000 0.443 307 A N -0.157 122.692 122.820 0.048 0.000 1.902 307 A HA 0.161 4.478 4.320 -0.006 0.000 0.217 307 A C 2.498 180.119 177.584 0.062 0.000 1.181 307 A CA 2.087 54.149 52.037 0.043 0.000 0.623 307 A CB -0.989 18.031 19.000 0.032 0.000 0.818 307 A HN 1.046 nan 8.150 nan 0.000 0.443 308 A N -0.264 122.621 122.820 0.109 0.000 1.902 308 A HA -0.039 4.277 4.320 -0.006 0.000 0.217 308 A C 2.159 179.816 177.584 0.121 0.000 1.181 308 A CA 1.488 53.634 52.037 0.182 0.000 0.623 308 A CB -0.606 18.586 19.000 0.319 0.000 0.818 308 A HN 0.469 nan 8.150 nan 0.000 0.443 309 L N -0.601 120.705 121.223 0.138 0.000 2.083 309 L HA -0.188 4.149 4.340 -0.006 0.000 0.209 309 L C 2.644 179.477 176.870 -0.061 0.000 1.083 309 L CA 1.808 56.657 54.840 0.016 0.000 0.752 309 L CB -0.367 41.752 42.059 0.100 0.000 0.899 309 L HN 0.461 nan 8.230 nan 0.000 0.433 310 K N 0.371 120.766 120.400 -0.008 0.000 2.057 310 K HA -0.165 4.152 4.320 -0.006 0.000 0.206 310 K C 2.288 178.871 176.600 -0.027 0.000 1.050 310 K CA 1.181 57.460 56.287 -0.013 0.000 0.935 310 K CB 0.072 32.576 32.500 0.007 0.000 0.715 310 K HN 0.250 nan 8.250 nan 0.000 0.439 311 R N 0.366 120.851 120.500 -0.026 0.000 2.075 311 R HA -0.137 4.199 4.340 -0.006 0.000 0.232 311 R C 2.271 178.531 176.300 -0.065 0.000 1.126 311 R CA 1.486 57.570 56.100 -0.028 0.000 0.963 311 R CB -0.241 30.057 30.300 -0.003 0.000 0.858 311 R HN 0.203 nan 8.270 nan 0.000 0.435 312 E N 1.116 121.215 120.200 -0.169 0.000 2.110 312 E HA -0.241 4.105 4.350 -0.006 0.000 0.193 312 E C 1.921 178.488 176.600 -0.056 0.000 0.988 312 E CA 1.355 57.607 56.400 -0.247 0.000 0.804 312 E CB -0.045 29.187 29.700 -0.780 0.000 0.745 312 E HN 0.101 nan 8.360 nan 0.000 0.458 313 Q N 0.087 119.840 119.800 -0.078 0.000 2.234 313 Q HA -0.162 4.174 4.340 -0.006 0.000 0.206 313 Q C 1.885 177.915 176.000 0.051 0.000 0.980 313 Q CA 1.521 57.323 55.803 -0.003 0.000 0.869 313 Q CB -0.150 28.571 28.738 -0.028 0.000 0.912 313 Q HN 0.316 nan 8.270 nan 0.000 0.436 314 Q N 0.270 120.081 119.800 0.018 0.000 2.234 314 Q HA -0.171 4.165 4.340 -0.006 0.000 0.206 314 Q C 1.310 177.316 176.000 0.010 0.000 0.980 314 Q CA 1.775 57.585 55.803 0.011 0.000 0.869 314 Q CB -0.077 28.659 28.738 -0.003 0.000 0.912 314 Q HN 0.680 nan 8.270 nan 0.000 0.436 315 K N -1.962 118.450 120.400 0.021 0.000 2.374 315 K HA 0.101 4.417 4.320 -0.006 0.000 0.196 315 K C -0.349 176.159 176.600 -0.153 0.000 1.023 315 K CA -0.052 56.198 56.287 -0.061 0.000 1.103 315 K CB 0.358 32.799 32.500 -0.099 0.000 0.848 315 K HN -0.078 nan 8.250 nan 0.000 0.528 316 Y N 1.633 121.898 120.300 -0.058 0.000 2.364 316 Y HA 0.216 4.762 4.550 -0.006 0.000 0.340 316 Y C 1.051 176.930 175.900 -0.034 0.000 0.975 316 Y CA -0.735 57.336 58.100 -0.048 0.000 1.089 316 Y CB 2.199 40.624 38.460 -0.058 0.000 1.192 316 Y HN -0.064 nan 8.280 nan 0.000 0.454 317 Q N 1.336 121.193 119.800 0.096 0.000 2.096 317 Q HA 0.008 4.344 4.340 -0.006 0.000 0.197 317 Q C -0.301 175.746 176.000 0.078 0.000 0.964 317 Q CA 0.632 56.470 55.803 0.058 0.000 0.838 317 Q CB 0.213 28.964 28.738 0.022 0.000 0.906 317 Q HN 0.450 nan 8.270 nan 0.000 0.444 318 L N 1.241 122.534 121.223 0.116 0.000 2.418 318 L HA 0.223 4.559 4.340 -0.006 0.000 0.265 318 L C -2.155 174.750 176.870 0.058 0.000 1.143 318 L CA -1.884 53.004 54.840 0.081 0.000 0.809 318 L CB 0.007 42.118 42.059 0.086 0.000 1.124 318 L HN -0.084 nan 8.230 nan 0.000 0.456 319 P HA 0.144 nan 4.420 nan 0.000 0.271 319 P C -0.782 176.494 177.300 -0.040 0.000 1.216 319 P CA -0.468 62.631 63.100 -0.001 0.000 0.771 319 P CB 0.498 32.201 31.700 0.005 0.000 0.864 320 L N 3.589 124.770 121.223 -0.071 0.000 2.397 320 L HA 0.114 4.450 4.340 -0.006 0.000 0.271 320 L C 1.078 177.925 176.870 -0.039 0.000 1.148 320 L CA 0.415 55.187 54.840 -0.113 0.000 0.825 320 L CB 0.907 42.882 42.059 -0.140 0.000 1.117 320 L HN 0.261 nan 8.230 nan 0.000 0.456 321 V N 0.912 120.813 119.914 -0.022 0.000 3.070 321 V HA 0.340 4.457 4.120 -0.006 0.000 0.345 321 V C 0.093 176.220 176.094 0.056 0.000 1.403 321 V CA -0.483 61.829 62.300 0.020 0.000 1.155 321 V CB 0.474 32.309 31.823 0.021 0.000 1.140 321 V HN 0.309 nan 8.190 nan 0.000 0.505 322 V N 2.341 122.299 119.914 0.073 0.000 2.521 322 V HA 0.224 4.340 4.120 -0.006 0.000 0.286 322 V C 0.766 176.932 176.094 0.119 0.000 1.034 322 V CA 0.008 62.387 62.300 0.131 0.000 1.045 322 V CB 0.562 32.520 31.823 0.224 0.000 0.974 322 V HN 0.642 nan 8.190 nan 0.000 0.480 323 E N 3.617 123.888 120.200 0.119 0.000 2.383 323 E HA 0.179 4.526 4.350 -0.006 0.000 0.264 323 E C -0.127 176.541 176.600 0.114 0.000 1.050 323 E CA -0.290 56.190 56.400 0.134 0.000 0.896 323 E CB 0.581 30.407 29.700 0.211 0.000 0.982 323 E HN 0.590 nan 8.360 nan 0.000 0.424 324 N N 2.711 121.502 118.700 0.152 0.000 2.617 324 N HA 0.159 4.895 4.740 -0.006 0.000 0.263 324 N C -1.643 174.020 175.510 0.255 0.000 1.074 324 N CA -0.130 53.035 53.050 0.191 0.000 0.841 324 N CB 0.709 39.304 38.487 0.180 0.000 1.221 324 N HN 0.445 nan 8.380 nan 0.000 0.529 325 E N 1.520 121.853 120.200 0.222 0.000 2.429 325 E HA 0.507 4.854 4.350 -0.006 0.000 0.276 325 E C -2.660 173.585 176.600 -0.593 0.000 0.953 325 E CA -1.978 54.429 56.400 0.012 0.000 0.787 325 E CB 2.753 32.486 29.700 0.056 0.000 1.307 325 E HN 0.337 nan 8.360 nan 0.000 0.458 326 P HA 0.031 nan 4.420 nan 0.000 0.272 326 P C -0.733 176.255 177.300 -0.520 0.000 1.230 326 P CA -0.434 62.055 63.100 -1.020 0.000 0.788 326 P CB 0.657 32.106 31.700 -0.419 0.000 0.949 327 L N 2.801 123.775 121.223 -0.414 0.000 2.342 327 L HA 0.110 4.446 4.340 -0.006 0.000 0.285 327 L C 1.430 178.106 176.870 -0.322 0.000 1.095 327 L CA 0.401 55.012 54.840 -0.382 0.000 0.843 327 L CB -0.276 41.486 42.059 -0.495 0.000 1.201 327 L HN 0.274 nan 8.230 nan 0.000 0.445 328 K N 3.079 123.290 120.400 -0.316 0.000 2.007 328 K HA 0.028 4.345 4.320 -0.006 0.000 0.206 328 K C -0.064 176.425 176.600 -0.186 0.000 1.047 328 K CA 1.358 57.514 56.287 -0.217 0.000 0.937 328 K CB -0.066 32.311 32.500 -0.205 0.000 0.718 328 K HN 0.842 nan 8.250 nan 0.000 0.438 329 N N -1.022 117.555 118.700 -0.204 0.000 2.405 329 N HA 0.342 5.078 4.740 -0.006 0.000 0.274 329 N C -1.728 173.653 175.510 -0.215 0.000 1.170 329 N CA -0.889 52.031 53.050 -0.217 0.000 0.848 329 N CB 1.171 39.613 38.487 -0.075 0.000 1.629 329 N HN -0.051 nan 8.380 nan 0.000 0.481 330 F N 1.164 120.759 119.950 -0.592 0.000 2.574 330 F HA 0.632 5.155 4.527 -0.006 0.000 0.313 330 F C -2.008 173.422 175.800 -0.616 0.000 1.130 330 F CA -0.590 57.161 58.000 -0.414 0.000 0.936 330 F CB 1.406 40.223 39.000 -0.305 0.000 1.219 330 F HN 0.548 nan 8.300 nan 0.000 0.445 331 Y N 3.731 123.580 120.300 -0.752 0.000 2.386 331 Y HA 0.295 4.842 4.550 -0.006 0.000 0.334 331 Y C -0.370 175.106 175.900 -0.707 0.000 1.002 331 Y CA -1.337 56.477 58.100 -0.476 0.000 1.068 331 Y CB 1.263 39.610 38.460 -0.187 0.000 1.203 331 Y HN 0.461 nan 8.280 nan 0.000 0.443 332 D N 2.343 122.583 120.400 -0.268 0.000 2.488 332 D HA 0.247 4.883 4.640 -0.006 0.000 0.238 332 D C 0.215 176.429 176.300 -0.144 0.000 1.138 332 D CA 0.395 54.282 54.000 -0.188 0.000 0.873 332 D CB 1.330 42.144 40.800 0.024 0.000 1.183 332 D HN 0.679 nan 8.370 nan 0.000 0.458 333 A N 2.927 125.576 122.820 -0.284 0.000 2.313 333 A HA 0.180 4.496 4.320 -0.006 0.000 0.261 333 A C 0.383 178.040 177.584 0.122 0.000 1.090 333 A CA -0.468 51.468 52.037 -0.170 0.000 0.807 333 A CB 0.278 19.003 19.000 -0.457 0.000 1.055 333 A HN 0.475 nan 8.150 nan 0.000 0.492 334 E N 0.482 120.886 120.200 0.341 0.000 2.459 334 E HA 0.006 4.353 4.350 -0.006 0.000 0.264 334 E C 0.792 177.528 176.600 0.228 0.000 1.055 334 E CA 0.111 56.685 56.400 0.291 0.000 0.957 334 E CB 0.374 30.282 29.700 0.347 0.000 0.952 334 E HN 0.557 nan 8.360 nan 0.000 0.448 335 E N 1.326 121.621 120.200 0.158 0.000 2.209 335 E HA -0.237 4.109 4.350 -0.006 0.000 0.196 335 E C 1.657 178.330 176.600 0.122 0.000 0.993 335 E CA 0.962 57.430 56.400 0.114 0.000 0.819 335 E CB -0.276 29.476 29.700 0.087 0.000 0.745 335 E HN 0.645 nan 8.360 nan 0.000 0.477 336 Y N 1.235 121.539 120.300 0.007 0.000 2.207 336 Y HA -0.253 4.294 4.550 -0.004 0.000 0.287 336 Y C 2.130 178.029 175.900 -0.001 0.000 1.156 336 Y CA 1.807 59.876 58.100 -0.051 0.000 1.182 336 Y CB -0.164 38.211 38.460 -0.143 0.000 0.979 336 Y HN 0.178 nan 8.280 nan 0.000 0.521 337 H N -0.314 118.865 119.070 0.182 0.000 2.529 337 H HA 0.043 4.595 4.556 -0.006 0.000 0.277 337 H C 0.347 175.695 175.328 0.033 0.000 0.999 337 H CA 0.632 56.783 56.048 0.172 0.000 1.256 337 H CB 0.055 29.948 29.762 0.218 0.000 1.402 337 H HN 0.329 nan 8.280 nan 0.000 0.566 338 Q N 1.423 121.269 119.800 0.076 0.000 2.332 338 Q HA 0.002 4.339 4.340 -0.006 0.000 0.263 338 Q C 0.299 176.294 176.000 -0.007 0.000 0.979 338 Q CA 0.107 55.920 55.803 0.018 0.000 0.885 338 Q CB 0.511 29.254 28.738 0.008 0.000 1.218 338 Q HN 0.306 nan 8.270 nan 0.000 0.405 339 D N 1.304 121.709 120.400 0.009 0.000 2.751 339 D HA -0.266 4.371 4.640 -0.006 0.000 0.233 339 D C 0.629 176.884 176.300 -0.076 0.000 1.149 339 D CA 0.660 54.650 54.000 -0.018 0.000 0.682 339 D CB -1.169 39.604 40.800 -0.045 0.000 1.068 339 D HN 0.717 nan 8.370 nan 0.000 0.429 340 Y N 0.650 120.831 120.300 -0.199 0.000 2.081 340 Y HA -0.262 4.286 4.550 -0.004 0.000 0.280 340 Y C 2.146 177.842 175.900 -0.339 0.000 1.163 340 Y CA 1.580 59.428 58.100 -0.419 0.000 1.135 340 Y CB -0.106 37.897 38.460 -0.762 0.000 0.970 340 Y HN 0.183 nan 8.280 nan 0.000 0.498 341 L N 0.022 121.209 121.223 -0.059 0.000 2.376 341 L HA -0.129 4.207 4.340 -0.006 0.000 0.219 341 L C 2.137 178.938 176.870 -0.114 0.000 1.133 341 L CA 1.254 56.054 54.840 -0.068 0.000 0.816 341 L CB -1.036 41.070 42.059 0.078 0.000 0.933 341 L HN 0.406 nan 8.230 nan 0.000 0.449 342 I N -1.014 119.488 120.570 -0.113 0.000 2.500 342 I HA -0.232 3.934 4.170 -0.006 0.000 0.252 342 I C 1.988 178.015 176.117 -0.150 0.000 1.142 342 I CA 0.790 62.029 61.300 -0.101 0.000 1.451 342 I CB 0.016 37.973 38.000 -0.072 0.000 1.093 342 I HN 0.230 nan 8.210 nan 0.000 0.430 343 K N 0.543 120.801 120.400 -0.237 0.000 2.262 343 K HA 0.084 4.400 4.320 -0.006 0.000 0.200 343 K C 0.162 176.575 176.600 -0.312 0.000 1.049 343 K CA 0.676 56.802 56.287 -0.268 0.000 0.979 343 K CB 0.031 32.332 32.500 -0.332 0.000 0.773 343 K HN 0.360 nan 8.250 nan 0.000 0.474 344 N N 1.240 119.693 118.700 -0.411 0.000 2.790 344 N HA 0.134 4.870 4.740 -0.006 0.000 0.256 344 N C -2.550 172.824 175.510 -0.226 0.000 1.409 344 N CA -1.251 51.579 53.050 -0.367 0.000 0.799 344 N CB 1.685 39.801 38.487 -0.617 0.000 1.170 344 N HN -0.185 nan 8.380 nan 0.000 0.507 345 P HA -0.190 nan 4.420 nan 0.000 0.218 345 P C 0.622 177.906 177.300 -0.027 0.000 1.146 345 P CA 1.194 64.254 63.100 -0.067 0.000 0.820 345 P CB 0.218 31.887 31.700 -0.052 0.000 0.778 346 N N -0.455 118.230 118.700 -0.024 0.000 2.320 346 N HA 0.057 4.794 4.740 -0.006 0.000 0.237 346 N C 0.458 176.010 175.510 0.070 0.000 1.129 346 N CA -0.048 53.016 53.050 0.024 0.000 0.854 346 N CB -0.013 38.488 38.487 0.023 0.000 1.083 346 N HN -0.029 nan 8.380 nan 0.000 0.504 347 G N -0.013 108.825 108.800 0.064 0.000 2.572 347 G HA2 0.019 3.976 3.960 -0.006 0.000 0.261 347 G HA3 0.019 3.976 3.960 -0.006 0.000 0.261 347 G C -0.650 174.456 174.900 0.342 0.000 1.197 347 G CA -0.392 44.827 45.100 0.198 0.000 0.870 347 G HN 0.333 nan 8.290 nan 0.000 0.548 348 Y N -0.074 120.463 120.300 0.394 0.000 2.802 348 Y HA 0.272 4.819 4.550 -0.005 0.000 0.333 348 Y C 0.256 176.419 175.900 0.439 0.000 1.244 348 Y CA -0.353 57.996 58.100 0.415 0.000 1.558 348 Y CB 0.043 38.806 38.460 0.505 0.000 1.233 348 Y HN 0.478 nan 8.280 nan 0.000 0.547 349 C N 9.376 128.524 119.300 -0.254 0.000 2.832 349 C HA 0.316 4.772 4.460 -0.006 0.000 0.383 349 C C 0.069 174.899 174.990 -0.267 0.000 1.046 349 C CA -0.419 58.449 59.018 -0.250 0.000 1.242 349 C CB -0.066 27.659 27.740 -0.025 0.000 1.693 349 C HN 0.993 nan 8.230 nan 0.000 0.497 350 H N 4.556 123.383 119.070 -0.405 0.000 2.755 350 H HA 0.273 4.826 4.556 -0.005 0.000 0.273 350 H C 0.523 175.762 175.328 -0.148 0.000 1.055 350 H CA 0.058 55.962 56.048 -0.240 0.000 1.191 350 H CB -0.344 29.288 29.762 -0.217 0.000 1.536 350 H HN 0.764 nan 8.280 nan 0.000 0.529 351 I N -0.973 119.351 120.570 -0.410 0.000 2.566 351 I HA 0.366 4.532 4.170 -0.006 0.000 0.303 351 I C -0.419 175.581 176.117 -0.194 0.000 0.983 351 I CA -0.795 60.313 61.300 -0.320 0.000 1.235 351 I CB 1.956 39.706 38.000 -0.416 0.000 1.386 351 I HN -0.254 nan 8.210 nan 0.000 0.494 352 D N 5.802 126.106 120.400 -0.161 0.000 2.456 352 D HA 0.225 4.862 4.640 -0.006 0.000 0.219 352 D C 1.237 177.500 176.300 -0.063 0.000 1.126 352 D CA -0.432 53.517 54.000 -0.085 0.000 0.890 352 D CB 0.910 41.678 40.800 -0.053 0.000 1.025 352 D HN 0.691 nan 8.370 nan 0.000 0.511 353 I N 0.794 121.361 120.570 -0.005 0.000 3.010 353 I HA -0.106 4.061 4.170 -0.006 0.000 0.271 353 I C 1.446 177.646 176.117 0.139 0.000 1.293 353 I CA 0.379 61.764 61.300 0.141 0.000 1.452 353 I CB -0.024 38.051 38.000 0.125 0.000 1.082 353 I HN 0.034 nan 8.210 nan 0.000 0.484 354 R N 1.585 122.125 120.500 0.067 0.000 2.280 354 R HA 0.018 4.355 4.340 -0.006 0.000 0.207 354 R C 1.849 178.195 176.300 0.077 0.000 1.043 354 R CA 0.585 56.715 56.100 0.050 0.000 1.006 354 R CB -0.172 30.144 30.300 0.026 0.000 0.885 354 R HN 0.457 nan 8.270 nan 0.000 0.467 355 K N 0.460 120.934 120.400 0.124 0.000 2.362 355 K HA -0.023 4.293 4.320 -0.006 0.000 0.200 355 K C 1.777 178.521 176.600 0.239 0.000 1.046 355 K CA 1.003 57.386 56.287 0.160 0.000 0.952 355 K CB 0.097 32.676 32.500 0.132 0.000 0.753 355 K HN 0.121 nan 8.250 nan 0.000 0.466 356 A N 1.386 124.333 122.820 0.211 0.000 2.168 356 A HA -0.109 4.207 4.320 -0.006 0.000 0.215 356 A C 1.081 178.638 177.584 -0.045 0.000 1.152 356 A CA 1.108 53.086 52.037 -0.099 0.000 0.716 356 A CB -0.019 18.635 19.000 -0.576 0.000 0.794 356 A HN 0.169 nan 8.150 nan 0.000 0.465 357 D N -0.178 120.236 120.400 0.023 0.000 2.305 357 D HA -0.024 4.613 4.640 -0.006 0.000 0.206 357 D C 0.727 177.062 176.300 0.059 0.000 0.974 357 D CA 0.153 54.165 54.000 0.020 0.000 0.871 357 D CB -0.084 40.722 40.800 0.010 0.000 0.947 357 D HN 0.649 nan 8.370 nan 0.000 0.516 358 E N 3.005 123.258 120.200 0.089 0.000 2.299 358 E HA 0.073 4.420 4.350 -0.006 0.000 0.272 358 E C -2.167 174.488 176.600 0.092 0.000 1.043 358 E CA -1.687 54.759 56.400 0.077 0.000 0.895 358 E CB 0.953 30.696 29.700 0.072 0.000 1.011 358 E HN -0.040 nan 8.360 nan 0.000 0.432 359 P HA 0.014 nan 4.420 nan 0.000 0.270 359 P C -0.285 177.007 177.300 -0.014 0.000 1.223 359 P CA 0.087 63.211 63.100 0.040 0.000 0.785 359 P CB 0.856 32.572 31.700 0.026 0.000 0.923 360 L N 2.131 123.321 121.223 -0.055 0.000 2.431 360 L HA 0.393 4.729 4.340 -0.006 0.000 0.260 360 L C -1.647 175.191 176.870 -0.054 0.000 1.098 360 L CA -2.183 52.589 54.840 -0.112 0.000 0.800 360 L CB -0.351 41.586 42.059 -0.203 0.000 1.210 360 L HN 0.285 nan 8.230 nan 0.000 0.465 361 P HA 0.033 nan 4.420 nan 0.000 0.263 361 P C 0.202 177.492 177.300 -0.017 0.000 1.168 361 P CA 0.644 63.729 63.100 -0.025 0.000 0.759 361 P CB 0.100 31.787 31.700 -0.022 0.000 0.782 362 G N 0.000 108.795 108.800 -0.009 0.000 5.446 362 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 362 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 362 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925