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 1h1o_1_B DATA FIRST_RESID 213 DATA SEQUENCE SSDCMVCHGM TGXDTLYPIV PRLAGQHKSY MEAQLKAYKD HSRADQNGEI DATA SEQUENCE YMWPVAQALD SAKITALADY FNAQKPPMQS SGIKHAGAKE GKAIFNQGVT DATA SEQUENCE NEQIPACMEC HGSDGQGAGP FPRLAGQRYG YIIQQLTYFH NGTRVNTLMN DATA SEQUENCE QIAKNITVAQ MKDVAAYLSS L 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 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S C 0.000 174.607 174.600 0.012 0.000 1.055 213 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 213 S CB 0.000 62.948 63.200 -0.420 0.000 0.593 214 S N 1.206 116.908 115.700 0.004 0.000 2.565 214 S HA 0.541 5.010 4.470 -0.001 0.000 0.276 214 S C 0.009 174.647 174.600 0.063 0.000 1.326 214 S CA 0.875 59.105 58.200 0.049 0.000 1.045 214 S CB 0.568 63.784 63.200 0.028 0.000 0.918 214 S HN 0.503 nan 8.310 nan 0.000 0.505 215 D N 0.853 121.308 120.400 0.091 0.000 4.094 215 D HA -0.106 4.534 4.640 -0.001 0.000 0.115 215 D C 0.529 176.908 176.300 0.131 0.000 0.478 215 D CA 0.919 54.972 54.000 0.089 0.000 0.651 215 D CB -1.364 39.481 40.800 0.075 0.000 1.559 215 D HN 0.525 nan 8.370 nan 0.000 0.251 216 C N 0.046 119.459 119.300 0.189 0.000 2.403 216 C HA 0.278 4.737 4.460 -0.001 0.000 0.380 216 C C 2.529 177.695 174.990 0.293 0.000 1.490 216 C CA -0.091 59.103 59.018 0.292 0.000 2.457 216 C CB -0.881 27.113 27.740 0.423 0.000 2.341 216 C HN 0.227 nan 8.230 nan 0.000 0.626 217 M N 1.690 121.464 119.600 0.291 0.000 2.146 217 M HA -0.179 4.300 4.480 -0.001 0.000 0.256 217 M C 2.249 178.632 176.300 0.138 0.000 1.075 217 M CA 1.379 56.818 55.300 0.233 0.000 1.082 217 M CB -1.407 31.293 32.600 0.165 0.000 1.355 217 M HN 0.408 nan 8.290 nan 0.000 0.402 218 V N -0.478 119.499 119.914 0.106 0.000 2.370 218 V HA -0.334 3.786 4.120 -0.001 0.000 0.252 218 V C 2.024 178.136 176.094 0.031 0.000 1.068 218 V CA 2.274 64.611 62.300 0.062 0.000 1.061 218 V CB -0.122 31.736 31.823 0.058 0.000 0.656 218 V HN 0.635 nan 8.190 nan 0.000 0.455 219 C N -1.946 117.355 119.300 0.002 0.000 2.628 219 C HA 0.261 4.720 4.460 -0.001 0.000 0.393 219 C C 2.235 177.102 174.990 -0.205 0.000 1.328 219 C CA 0.080 59.024 59.018 -0.122 0.000 2.079 219 C CB -0.750 26.853 27.740 -0.229 0.000 2.663 219 C HN 0.641 nan 8.230 nan 0.000 0.557 220 H N 1.172 120.246 119.070 0.007 0.000 2.548 220 H HA 0.255 4.810 4.556 -0.001 0.000 0.268 220 H C 1.545 176.907 175.328 0.056 0.000 0.975 220 H CA 1.375 57.416 56.048 -0.012 0.000 1.195 220 H CB -0.211 29.502 29.762 -0.082 0.000 1.397 220 H HN 0.596 nan 8.280 nan 0.000 0.572 221 G N 1.173 110.070 108.800 0.160 0.000 2.828 221 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.463 221 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.463 221 G C 0.441 175.453 174.900 0.187 0.000 1.394 221 G CA 0.147 45.325 45.100 0.131 0.000 0.862 221 G HN 0.177 nan 8.290 nan 0.000 0.540 222 M N -1.775 117.899 119.600 0.124 0.000 2.330 222 M HA 0.476 4.955 4.480 -0.001 0.000 0.218 222 M C 1.813 178.163 176.300 0.082 0.000 0.801 222 M CA 0.609 55.978 55.300 0.116 0.000 1.764 222 M CB -1.365 31.283 32.600 0.079 0.000 1.138 222 M HN 0.624 nan 8.290 nan 0.000 0.873 223 T N 1.212 115.795 114.554 0.049 0.000 3.026 223 T HA 0.007 4.356 4.350 -0.001 0.000 0.271 223 T C 1.031 175.746 174.700 0.025 0.000 1.149 223 T CA 1.147 63.264 62.100 0.027 0.000 1.088 223 T CB -1.089 67.787 68.868 0.013 0.000 0.857 223 T HN 0.743 nan 8.240 nan 0.000 0.551 227 T N -0.267 114.277 114.554 -0.018 0.000 2.913 227 T HA 0.331 4.680 4.350 -0.001 0.000 0.287 227 T C 1.608 176.244 174.700 -0.106 0.000 1.008 227 T CA -0.543 61.526 62.100 -0.051 0.000 1.067 227 T CB 1.007 69.837 68.868 -0.063 0.000 0.996 227 T HN 0.246 nan 8.240 nan 0.000 0.513 228 L N 0.897 122.046 121.223 -0.123 0.000 2.043 228 L HA 0.116 4.456 4.340 -0.001 0.000 0.212 228 L C -0.057 176.532 176.870 -0.467 0.000 1.075 228 L CA 1.774 56.486 54.840 -0.213 0.000 0.752 228 L CB -0.898 41.152 42.059 -0.016 0.000 0.891 228 L HN 0.762 nan 8.230 nan 0.000 0.432 229 Y N -3.538 116.711 120.300 -0.084 0.000 2.597 229 Y HA 0.281 4.831 4.550 -0.001 0.000 0.340 229 Y C -1.669 174.208 175.900 -0.039 0.000 1.097 229 Y CA -1.780 56.287 58.100 -0.054 0.000 1.037 229 Y CB 0.792 39.211 38.460 -0.068 0.000 1.305 229 Y HN -0.285 nan 8.280 nan 0.000 0.463 230 P HA -0.234 nan 4.420 nan 0.000 0.218 230 P C 1.329 178.712 177.300 0.137 0.000 1.150 230 P CA 2.120 65.307 63.100 0.145 0.000 0.841 230 P CB 0.060 31.863 31.700 0.172 0.000 0.784 231 I N -5.292 115.344 120.570 0.110 0.000 3.251 231 I HA 0.033 4.202 4.170 -0.001 0.000 0.277 231 I C 0.124 176.278 176.117 0.061 0.000 1.268 231 I CA 0.419 61.785 61.300 0.110 0.000 1.449 231 I CB -0.225 37.783 38.000 0.012 0.000 1.083 231 I HN -0.347 nan 8.210 nan 0.000 0.464 232 V N 5.392 125.272 119.914 -0.057 0.000 2.368 232 V HA 0.333 4.453 4.120 -0.001 0.000 0.266 232 V C -2.037 173.943 176.094 -0.191 0.000 1.045 232 V CA -1.505 60.671 62.300 -0.206 0.000 0.899 232 V CB 0.507 32.157 31.823 -0.288 0.000 1.006 232 V HN 0.185 nan 8.190 nan 0.000 0.470 233 P HA 0.245 nan 4.420 nan 0.000 0.275 233 P C -0.441 176.781 177.300 -0.130 0.000 1.228 233 P CA -0.507 62.266 63.100 -0.546 0.000 0.786 233 P CB 0.984 31.805 31.700 -1.465 0.000 0.927 234 R N 2.054 122.493 120.500 -0.101 0.000 2.594 234 R HA 0.273 4.613 4.340 -0.001 0.000 0.272 234 R C 1.048 177.304 176.300 -0.074 0.000 1.074 234 R CA -0.311 55.778 56.100 -0.018 0.000 1.105 234 R CB 0.366 30.666 30.300 -0.000 0.000 1.008 234 R HN 0.543 nan 8.270 nan 0.000 0.472 235 L N 1.245 122.423 121.223 -0.076 0.000 2.781 235 L HA 0.251 4.590 4.340 -0.001 0.000 0.245 235 L C 0.585 177.497 176.870 0.069 0.000 1.118 235 L CA -0.237 54.525 54.840 -0.130 0.000 0.918 235 L CB 0.532 42.235 42.059 -0.593 0.000 1.246 235 L HN 0.661 nan 8.230 nan 0.000 0.526 236 A N 0.978 123.868 122.820 0.118 0.000 2.553 236 A HA 0.341 4.660 4.320 -0.001 0.000 0.258 236 A C 1.483 179.068 177.584 0.001 0.000 1.069 236 A CA 0.968 53.052 52.037 0.078 0.000 0.767 236 A CB -0.659 18.366 19.000 0.040 0.000 0.997 236 A HN 0.654 nan 8.150 nan 0.000 0.512 237 G N 1.161 109.949 108.800 -0.021 0.000 2.162 237 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 237 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 237 G C 0.336 175.147 174.900 -0.147 0.000 0.976 237 G CA 0.665 45.720 45.100 -0.074 0.000 0.655 237 G HN 1.207 nan 8.290 nan 0.000 0.533 238 Q N 1.210 120.963 119.800 -0.079 0.000 2.392 238 Q HA 0.322 4.661 4.340 -0.001 0.000 0.262 238 Q C 0.680 176.616 176.000 -0.106 0.000 1.003 238 Q CA -0.197 55.543 55.803 -0.105 0.000 0.888 238 Q CB 0.230 29.005 28.738 0.062 0.000 1.260 238 Q HN 0.497 nan 8.270 nan 0.000 0.435 239 H N 3.813 122.971 119.070 0.146 0.000 3.004 239 H HA -0.048 4.507 4.556 -0.001 0.000 0.316 239 H C 0.966 176.405 175.328 0.184 0.000 1.014 239 H CA 0.811 56.949 56.048 0.151 0.000 1.454 239 H CB 0.716 30.564 29.762 0.144 0.000 1.472 239 H HN 0.739 nan 8.280 nan 0.000 0.571 240 K N 1.655 122.189 120.400 0.223 0.000 2.032 240 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 240 K C 1.840 178.533 176.600 0.154 0.000 1.048 240 K CA 1.729 58.114 56.287 0.165 0.000 0.927 240 K CB -0.200 32.376 32.500 0.127 0.000 0.712 240 K HN 0.182 nan 8.250 nan 0.000 0.441 241 S N 0.222 116.020 115.700 0.163 0.000 2.383 241 S HA -0.171 4.298 4.470 -0.001 0.000 0.229 241 S C 1.676 176.347 174.600 0.118 0.000 1.030 241 S CA 1.269 59.537 58.200 0.114 0.000 1.002 241 S CB -0.479 62.779 63.200 0.096 0.000 0.829 241 S HN 0.498 nan 8.310 nan 0.000 0.467 242 Y N 1.753 122.103 120.300 0.083 0.000 2.163 242 Y HA -0.065 4.484 4.550 -0.001 0.000 0.288 242 Y C 2.127 178.061 175.900 0.057 0.000 1.136 242 Y CA 1.566 59.709 58.100 0.071 0.000 1.147 242 Y CB -0.395 38.146 38.460 0.136 0.000 0.987 242 Y HN 0.192 nan 8.280 nan 0.000 0.509 243 M N -0.154 119.474 119.600 0.046 0.000 2.117 243 M HA -0.206 4.273 4.480 -0.001 0.000 0.262 243 M C 2.170 178.420 176.300 -0.082 0.000 1.065 243 M CA 2.177 57.449 55.300 -0.046 0.000 1.114 243 M CB -0.402 32.244 32.600 0.077 0.000 1.361 243 M HN 0.288 nan 8.290 nan 0.000 0.408 244 E N 0.872 121.056 120.200 -0.026 0.000 2.085 244 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 244 E C 1.859 178.411 176.600 -0.081 0.000 0.994 244 E CA 1.924 58.309 56.400 -0.024 0.000 0.801 244 E CB -0.106 29.597 29.700 0.005 0.000 0.743 244 E HN 0.415 nan 8.360 nan 0.000 0.453 245 A N 0.353 123.092 122.820 -0.135 0.000 1.877 245 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 245 A C 2.173 179.604 177.584 -0.256 0.000 1.186 245 A CA 1.637 53.569 52.037 -0.175 0.000 0.620 245 A CB -0.595 18.296 19.000 -0.181 0.000 0.822 245 A HN 0.270 nan 8.150 nan 0.000 0.443 246 Q N -0.604 118.961 119.800 -0.391 0.000 2.050 246 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 246 Q C 2.080 177.889 176.000 -0.320 0.000 0.980 246 Q CA 1.050 56.575 55.803 -0.465 0.000 0.840 246 Q CB -0.858 27.583 28.738 -0.495 0.000 0.898 246 Q HN 0.489 nan 8.270 nan 0.000 0.424 247 L N 1.463 122.631 121.223 -0.093 0.000 1.989 247 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 247 L C 2.170 179.057 176.870 0.028 0.000 1.071 247 L CA 1.821 56.706 54.840 0.075 0.000 0.749 247 L CB -0.792 41.303 42.059 0.059 0.000 0.890 247 L HN 0.171 nan 8.230 nan 0.000 0.431 248 K N -0.884 119.490 120.400 -0.044 0.000 2.097 248 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 248 K C 2.029 178.580 176.600 -0.082 0.000 1.049 248 K CA 1.341 57.595 56.287 -0.055 0.000 0.933 248 K CB -0.414 32.048 32.500 -0.064 0.000 0.717 248 K HN 0.349 nan 8.250 nan 0.000 0.442 249 A N 0.662 123.400 122.820 -0.137 0.000 1.930 249 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 249 A C 1.893 179.425 177.584 -0.087 0.000 1.175 249 A CA 1.164 53.107 52.037 -0.156 0.000 0.627 249 A CB -0.588 18.260 19.000 -0.254 0.000 0.815 249 A HN 0.210 nan 8.150 nan 0.000 0.443 250 Y N -0.087 120.224 120.300 0.019 0.000 2.263 250 Y HA -0.079 4.470 4.550 -0.001 0.000 0.292 250 Y C 2.346 178.168 175.900 -0.131 0.000 1.130 250 Y CA 1.308 59.443 58.100 0.059 0.000 1.179 250 Y CB -0.355 38.212 38.460 0.178 0.000 0.998 250 Y HN 0.328 nan 8.280 nan 0.000 0.532 251 K N 0.513 120.939 120.400 0.043 0.000 2.025 251 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 251 K C 0.958 177.377 176.600 -0.303 0.000 1.049 251 K CA 1.863 58.094 56.287 -0.092 0.000 0.933 251 K CB -0.191 32.275 32.500 -0.057 0.000 0.714 251 K HN 0.402 nan 8.250 nan 0.000 0.438 252 D N -1.534 118.714 120.400 -0.253 0.000 2.328 252 D HA -0.053 4.586 4.640 -0.001 0.000 0.226 252 D C -0.458 175.642 176.300 -0.334 0.000 1.066 252 D CA 0.176 53.980 54.000 -0.328 0.000 0.861 252 D CB -0.455 40.234 40.800 -0.186 0.000 0.912 252 D HN 0.456 nan 8.370 nan 0.000 0.521 253 H N -1.445 117.327 119.070 -0.497 0.000 3.179 253 H HA -0.231 4.324 4.556 -0.001 0.000 0.250 253 H C 1.144 176.402 175.328 -0.117 0.000 1.142 253 H CA 0.488 56.138 56.048 -0.662 0.000 1.165 253 H CB -1.578 27.581 29.762 -1.005 0.000 1.253 253 H HN 0.381 nan 8.280 nan 0.000 0.325 254 S N 0.378 116.094 115.700 0.026 0.000 2.423 254 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 254 S C 1.207 175.863 174.600 0.093 0.000 1.014 254 S CA 0.527 58.757 58.200 0.049 0.000 0.965 254 S CB 0.253 63.448 63.200 -0.008 0.000 0.785 254 S HN 0.299 nan 8.310 nan 0.000 0.495 255 R N 1.421 121.993 120.500 0.120 0.000 2.230 255 R HA 0.527 4.866 4.340 -0.001 0.000 0.337 255 R C -0.318 176.232 176.300 0.418 0.000 1.063 255 R CA 0.228 56.400 56.100 0.119 0.000 0.935 255 R CB 0.796 31.003 30.300 -0.156 0.000 1.121 255 R HN 0.394 nan 8.270 nan 0.000 0.486 256 A N 3.421 126.397 122.820 0.259 0.000 2.564 256 A HA 0.096 4.415 4.320 -0.001 0.000 0.279 256 A C -0.190 177.303 177.584 -0.151 0.000 1.232 256 A CA -0.551 51.626 52.037 0.234 0.000 0.950 256 A CB -0.056 19.140 19.000 0.327 0.000 1.138 256 A HN 0.759 nan 8.150 nan 0.000 0.526 257 D N -0.938 119.304 120.400 -0.265 0.000 2.390 257 D HA 0.038 4.677 4.640 -0.001 0.000 0.236 257 D C 0.988 176.948 176.300 -0.568 0.000 1.189 257 D CA 0.056 53.647 54.000 -0.680 0.000 0.887 257 D CB 0.449 40.410 40.800 -1.399 0.000 1.198 257 D HN 0.283 nan 8.370 nan 0.000 0.444 258 Q N 0.619 120.101 119.800 -0.529 0.000 2.029 258 Q HA -0.311 4.028 4.340 -0.001 0.000 0.209 258 Q C 1.297 177.199 176.000 -0.164 0.000 0.999 258 Q CA 2.030 57.676 55.803 -0.261 0.000 0.857 258 Q CB -0.111 28.596 28.738 -0.052 0.000 0.926 258 Q HN 0.511 nan 8.270 nan 0.000 0.415 259 N N -0.583 118.147 118.700 0.049 0.000 2.381 259 N HA -0.087 4.652 4.740 -0.001 0.000 0.182 259 N C 1.448 177.033 175.510 0.126 0.000 1.025 259 N CA 1.153 54.340 53.050 0.230 0.000 0.888 259 N CB -0.507 38.188 38.487 0.347 0.000 0.965 259 N HN 0.432 nan 8.380 nan 0.000 0.438 260 G N 0.787 109.573 108.800 -0.023 0.000 2.404 260 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.214 260 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.214 260 G C 1.364 176.020 174.900 -0.406 0.000 1.189 260 G CA 0.549 45.632 45.100 -0.028 0.000 0.789 260 G HN 0.390 nan 8.290 nan 0.000 0.533 261 E N 0.032 119.704 120.200 -0.881 0.000 2.110 261 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 261 E C 2.458 178.589 176.600 -0.782 0.000 0.988 261 E CA 0.676 56.029 56.400 -1.746 0.000 0.804 261 E CB -0.173 28.430 29.700 -1.829 0.000 0.745 261 E HN 0.519 nan 8.360 nan 0.000 0.458 262 I N -0.309 119.948 120.570 -0.521 0.000 2.163 262 I HA -0.267 3.902 4.170 -0.001 0.000 0.240 262 I C 1.727 177.545 176.117 -0.499 0.000 1.081 262 I CA 1.312 62.306 61.300 -0.511 0.000 1.353 262 I CB -0.190 37.430 38.000 -0.633 0.000 1.054 262 I HN 0.205 nan 8.210 nan 0.000 0.407 263 Y N -1.561 118.629 120.300 -0.183 0.000 2.479 263 Y HA 0.119 4.668 4.550 -0.001 0.000 0.283 263 Y C 2.302 178.112 175.900 -0.149 0.000 1.109 263 Y CA 0.242 58.260 58.100 -0.137 0.000 1.239 263 Y CB -0.089 38.299 38.460 -0.120 0.000 1.108 263 Y HN -0.005 nan 8.280 nan 0.000 0.548 264 M N -1.926 117.606 119.600 -0.114 0.000 2.466 264 M HA -0.020 4.459 4.480 -0.001 0.000 0.265 264 M C 1.238 177.555 176.300 0.029 0.000 1.122 264 M CA 0.569 55.714 55.300 -0.257 0.000 1.157 264 M CB -1.046 30.857 32.600 -1.161 0.000 1.352 264 M HN 0.366 nan 8.290 nan 0.000 0.464 265 W N 1.477 122.672 121.300 -0.175 0.000 2.318 265 W HA -0.125 4.534 4.660 -0.001 0.000 0.313 265 W C -0.560 175.968 176.519 0.015 0.000 1.221 265 W CA 1.397 58.730 57.345 -0.019 0.000 1.266 265 W CB -2.536 26.861 29.460 -0.104 0.000 1.150 265 W HN 0.216 nan 8.180 nan 0.000 0.496 266 P HA -0.197 nan 4.420 nan 0.000 0.214 266 P C 1.866 179.225 177.300 0.099 0.000 1.163 266 P CA 2.925 66.098 63.100 0.122 0.000 0.883 266 P CB -0.371 31.364 31.700 0.057 0.000 0.788 267 V N -2.025 117.940 119.914 0.085 0.000 2.407 267 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 267 V C 2.301 178.445 176.094 0.084 0.000 1.055 267 V CA 1.903 64.249 62.300 0.077 0.000 1.049 267 V CB -2.242 29.627 31.823 0.077 0.000 0.662 267 V HN 0.031 nan 8.190 nan 0.000 0.455 268 A N 0.206 123.089 122.820 0.105 0.000 1.877 268 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 268 A C 2.340 179.965 177.584 0.069 0.000 1.186 268 A CA 2.068 54.172 52.037 0.111 0.000 0.620 268 A CB -0.805 18.302 19.000 0.177 0.000 0.822 268 A HN 0.564 nan 8.150 nan 0.000 0.443 269 Q N 0.144 119.988 119.800 0.074 0.000 2.248 269 Q HA -0.184 4.155 4.340 -0.001 0.000 0.208 269 Q C 1.915 177.929 176.000 0.024 0.000 0.984 269 Q CA 1.938 57.762 55.803 0.035 0.000 0.875 269 Q CB -0.432 28.345 28.738 0.066 0.000 0.910 269 Q HN 0.588 nan 8.270 nan 0.000 0.433 270 A N 0.063 122.906 122.820 0.039 0.000 2.169 270 A HA 0.178 4.497 4.320 -0.001 0.000 0.212 270 A C 0.978 178.578 177.584 0.026 0.000 1.153 270 A CA -0.099 51.956 52.037 0.030 0.000 0.756 270 A CB -0.009 19.013 19.000 0.037 0.000 0.813 270 A HN 0.300 nan 8.150 nan 0.000 0.471 271 L N 1.610 122.851 121.223 0.031 0.000 2.312 271 L HA 0.353 4.692 4.340 -0.001 0.000 0.281 271 L C -0.529 176.350 176.870 0.014 0.000 1.070 271 L CA -0.950 53.908 54.840 0.029 0.000 0.805 271 L CB 1.052 43.138 42.059 0.046 0.000 1.174 271 L HN 0.343 nan 8.230 nan 0.000 0.434 272 D N 0.466 120.873 120.400 0.011 0.000 2.326 272 D HA 0.213 4.852 4.640 -0.001 0.000 0.251 272 D C 0.739 177.043 176.300 0.006 0.000 1.023 272 D CA -0.831 53.170 54.000 0.002 0.000 0.966 272 D CB 1.424 42.224 40.800 0.000 0.000 1.156 272 D HN 0.320 nan 8.370 nan 0.000 0.494 273 S N 0.214 115.913 115.700 -0.002 0.000 2.399 273 S HA -0.283 4.187 4.470 -0.001 0.000 0.235 273 S C 1.908 176.514 174.600 0.011 0.000 1.063 273 S CA 2.044 60.244 58.200 0.001 0.000 1.070 273 S CB -0.642 62.555 63.200 -0.005 0.000 0.904 273 S HN 0.713 nan 8.310 nan 0.000 0.456 274 A N 1.592 124.418 122.820 0.011 0.000 1.877 274 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 274 A C 2.133 179.732 177.584 0.025 0.000 1.186 274 A CA 1.363 53.409 52.037 0.016 0.000 0.620 274 A CB -0.388 18.619 19.000 0.011 0.000 0.822 274 A HN 0.293 nan 8.150 nan 0.000 0.443 275 K N -0.246 120.169 120.400 0.025 0.000 2.026 275 K HA -0.051 4.268 4.320 -0.001 0.000 0.208 275 K C 1.894 178.526 176.600 0.053 0.000 1.048 275 K CA 1.335 57.643 56.287 0.035 0.000 0.929 275 K CB -0.600 31.919 32.500 0.032 0.000 0.713 275 K HN 0.601 nan 8.250 nan 0.000 0.439 276 I N 1.063 121.661 120.570 0.048 0.000 2.248 276 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 276 I C 2.071 178.227 176.117 0.065 0.000 1.107 276 I CA 1.409 62.743 61.300 0.056 0.000 1.373 276 I CB -0.455 37.566 38.000 0.035 0.000 1.055 276 I HN 0.180 nan 8.210 nan 0.000 0.418 277 T N 0.479 115.065 114.554 0.053 0.000 2.812 277 T HA -0.040 4.309 4.350 -0.001 0.000 0.264 277 T C 2.049 176.796 174.700 0.079 0.000 1.042 277 T CA 1.223 63.358 62.100 0.058 0.000 1.140 277 T CB -0.211 68.682 68.868 0.042 0.000 0.870 277 T HN 0.462 nan 8.240 nan 0.000 0.445 278 A N 1.107 123.971 122.820 0.073 0.000 1.933 278 A HA 0.048 4.368 4.320 -0.001 0.000 0.218 278 A C 2.252 179.919 177.584 0.138 0.000 1.175 278 A CA 1.128 53.215 52.037 0.082 0.000 0.628 278 A CB -0.753 18.276 19.000 0.048 0.000 0.814 278 A HN 0.447 nan 8.150 nan 0.000 0.444 279 L N -0.870 120.449 121.223 0.160 0.000 2.023 279 L HA -0.125 4.215 4.340 -0.001 0.000 0.205 279 L C 3.123 180.207 176.870 0.357 0.000 1.073 279 L CA 1.024 56.035 54.840 0.285 0.000 0.745 279 L CB -0.609 41.605 42.059 0.260 0.000 0.900 279 L HN 0.394 nan 8.230 nan 0.000 0.435 280 A N 0.039 122.993 122.820 0.223 0.000 1.892 280 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 280 A C 1.956 179.654 177.584 0.190 0.000 1.188 280 A CA 2.336 54.487 52.037 0.190 0.000 0.631 280 A CB -0.699 18.370 19.000 0.116 0.000 0.822 280 A HN 0.389 nan 8.150 nan 0.000 0.447 281 D N -1.971 118.524 120.400 0.157 0.000 2.117 281 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 281 D C 1.692 178.060 176.300 0.112 0.000 0.987 281 D CA 1.575 55.646 54.000 0.119 0.000 0.829 281 D CB -0.473 40.386 40.800 0.099 0.000 0.961 281 D HN 0.608 nan 8.370 nan 0.000 0.460 282 Y N 0.473 120.787 120.300 0.023 0.000 2.097 282 Y HA -0.247 4.302 4.550 -0.002 0.000 0.282 282 Y C 2.066 177.866 175.900 -0.167 0.000 1.152 282 Y CA 1.589 59.629 58.100 -0.100 0.000 1.136 282 Y CB -0.697 37.647 38.460 -0.193 0.000 0.975 282 Y HN -0.120 nan 8.280 nan 0.000 0.498 283 F N 0.604 120.478 119.950 -0.126 0.000 2.234 283 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 283 F C 2.605 178.299 175.800 -0.178 0.000 1.087 283 F CA 1.584 59.449 58.000 -0.226 0.000 1.340 283 F CB -0.834 38.127 39.000 -0.064 0.000 1.031 283 F HN 0.231 nan 8.300 nan 0.000 0.500 284 N N 1.015 119.758 118.700 0.071 0.000 2.104 284 N HA -0.215 4.524 4.740 -0.001 0.000 0.190 284 N C 1.940 177.422 175.510 -0.045 0.000 1.024 284 N CA 1.442 54.507 53.050 0.025 0.000 0.853 284 N CB -0.109 38.417 38.487 0.065 0.000 1.008 284 N HN 0.298 nan 8.380 nan 0.000 0.424 285 A N 0.795 123.556 122.820 -0.099 0.000 2.014 285 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 285 A C 1.245 178.723 177.584 -0.178 0.000 1.163 285 A CA 0.266 52.229 52.037 -0.123 0.000 0.652 285 A CB -0.392 18.536 19.000 -0.121 0.000 0.808 285 A HN 0.507 nan 8.150 nan 0.000 0.449 286 Q N 0.378 120.005 119.800 -0.289 0.000 2.310 286 Q HA 0.125 4.464 4.340 -0.001 0.000 0.315 286 Q C -0.727 175.195 176.000 -0.131 0.000 1.081 286 Q CA 0.986 56.628 55.803 -0.269 0.000 0.981 286 Q CB 0.271 28.819 28.738 -0.317 0.000 1.184 286 Q HN 0.437 nan 8.270 nan 0.000 0.389 287 K N 3.211 123.550 120.400 -0.102 0.000 2.508 287 K HA 0.508 4.828 4.320 -0.001 0.000 0.260 287 K C -2.344 174.228 176.600 -0.045 0.000 0.949 287 K CA -1.613 54.638 56.287 -0.060 0.000 0.834 287 K CB 1.465 33.937 32.500 -0.048 0.000 1.365 287 K HN 0.545 nan 8.250 nan 0.000 0.437 288 P HA 0.257 nan 4.420 nan 0.000 0.274 288 P C -2.704 174.578 177.300 -0.030 0.000 1.256 288 P CA -1.130 61.954 63.100 -0.028 0.000 0.795 288 P CB -0.250 31.437 31.700 -0.021 0.000 1.038 289 P HA 0.066 nan 4.420 nan 0.000 0.271 289 P C 0.167 177.453 177.300 -0.024 0.000 1.244 289 P CA -0.091 62.989 63.100 -0.033 0.000 0.793 289 P CB 0.044 31.720 31.700 -0.040 0.000 0.984 290 M N -0.372 119.216 119.600 -0.019 0.000 2.323 290 M HA -0.052 4.427 4.480 -0.001 0.000 0.386 290 M C -0.291 175.999 176.300 -0.018 0.000 1.525 290 M CA 1.253 56.547 55.300 -0.010 0.000 0.914 290 M CB -0.554 32.040 32.600 -0.010 0.000 2.042 290 M HN 0.264 nan 8.290 nan 0.000 0.483 291 Q N 1.933 121.726 119.800 -0.013 0.000 2.387 291 Q HA 0.278 4.617 4.340 -0.001 0.000 0.273 291 Q C 0.602 176.595 176.000 -0.012 0.000 1.089 291 Q CA -0.508 55.283 55.803 -0.020 0.000 0.824 291 Q CB 2.309 31.035 28.738 -0.020 0.000 1.367 291 Q HN 0.965 nan 8.270 nan 0.000 0.443 292 S N 0.949 116.638 115.700 -0.019 0.000 2.387 292 S HA -0.173 4.296 4.470 -0.001 0.000 0.230 292 S C 0.801 175.404 174.600 0.004 0.000 1.035 292 S CA 1.578 59.777 58.200 -0.002 0.000 1.014 292 S CB -0.337 62.854 63.200 -0.016 0.000 0.836 292 S HN 0.918 nan 8.310 nan 0.000 0.466 293 S N -0.617 115.078 115.700 -0.009 0.000 3.486 293 S HA 0.097 4.567 4.470 -0.001 0.000 0.371 293 S C 0.683 175.273 174.600 -0.017 0.000 1.001 293 S CA 1.079 59.272 58.200 -0.012 0.000 1.164 293 S CB -2.436 60.759 63.200 -0.008 0.000 0.911 293 S HN 1.833 nan 8.310 nan 0.000 0.472 294 G N -0.323 108.463 108.800 -0.024 0.000 2.350 294 G HA2 0.430 4.390 3.960 -0.001 0.000 0.282 294 G HA3 0.430 4.390 3.960 -0.001 0.000 0.282 294 G C -0.464 174.403 174.900 -0.054 0.000 1.314 294 G CA -0.400 44.674 45.100 -0.043 0.000 0.915 294 G HN 0.857 nan 8.290 nan 0.000 0.499 295 I N -0.752 119.750 120.570 -0.112 0.000 2.369 295 I HA 0.417 4.587 4.170 -0.001 0.000 0.196 295 I C 0.807 176.666 176.117 -0.430 0.000 0.390 295 I CA 0.111 61.316 61.300 -0.159 0.000 3.244 295 I CB 0.623 38.549 38.000 -0.123 0.000 1.510 295 I HN 1.119 nan 8.210 nan 0.000 0.538 296 K N 1.929 122.079 120.400 -0.416 0.000 3.251 296 K HA -0.183 4.136 4.320 -0.001 0.000 0.282 296 K C -1.336 174.740 176.600 -0.874 0.000 1.201 296 K CA 0.980 56.936 56.287 -0.552 0.000 0.827 296 K CB -2.429 29.769 32.500 -0.504 0.000 1.286 296 K HN 0.638 nan 8.250 nan 0.000 0.503 297 H N -0.573 118.350 119.070 -0.245 0.000 3.108 297 H HA 0.524 5.079 4.556 -0.001 0.000 0.329 297 H C -0.086 175.135 175.328 -0.178 0.000 0.978 297 H CA -0.226 55.599 56.048 -0.371 0.000 1.413 297 H CB 1.720 31.128 29.762 -0.590 0.000 1.670 297 H HN 0.422 nan 8.280 nan 0.000 0.512 298 A N 0.975 123.785 122.820 -0.018 0.000 2.286 298 A HA 0.605 4.924 4.320 -0.001 0.000 0.286 298 A C 1.222 178.844 177.584 0.064 0.000 1.097 298 A CA 0.141 52.189 52.037 0.018 0.000 0.821 298 A CB 0.184 19.189 19.000 0.009 0.000 1.076 298 A HN 1.078 nan 8.150 nan 0.000 0.490 299 G N -1.209 107.630 108.800 0.065 0.000 2.144 299 G HA2 0.082 4.042 3.960 -0.001 0.000 0.218 299 G HA3 0.082 4.042 3.960 -0.001 0.000 0.218 299 G C 1.025 175.989 174.900 0.108 0.000 0.988 299 G CA 0.911 46.060 45.100 0.081 0.000 0.659 299 G HN 1.869 nan 8.290 nan 0.000 0.522 300 A N 0.108 122.998 122.820 0.117 0.000 1.940 300 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 300 A C 2.253 179.935 177.584 0.163 0.000 1.176 300 A CA 2.428 54.574 52.037 0.181 0.000 0.631 300 A CB -0.307 18.784 19.000 0.153 0.000 0.814 300 A HN 0.436 nan 8.150 nan 0.000 0.446 301 K N 0.079 120.531 120.400 0.086 0.000 2.025 301 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 301 K C 1.807 178.406 176.600 -0.002 0.000 1.049 301 K CA 2.007 58.315 56.287 0.036 0.000 0.933 301 K CB -0.268 32.249 32.500 0.028 0.000 0.714 301 K HN 0.533 nan 8.250 nan 0.000 0.438 302 E N -0.518 119.693 120.200 0.019 0.000 2.051 302 E HA -0.089 4.261 4.350 -0.001 0.000 0.192 302 E C 2.004 178.603 176.600 -0.003 0.000 0.991 302 E CA 1.344 57.748 56.400 0.008 0.000 0.799 302 E CB -0.654 29.061 29.700 0.025 0.000 0.748 302 E HN 0.509 nan 8.360 nan 0.000 0.449 303 G N 1.358 110.182 108.800 0.041 0.000 2.476 303 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.218 303 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.218 303 G C 1.492 176.325 174.900 -0.110 0.000 1.164 303 G CA 1.226 46.368 45.100 0.070 0.000 0.768 303 G HN 0.212 nan 8.290 nan 0.000 0.560 304 K N 0.578 120.726 120.400 -0.420 0.000 2.103 304 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 304 K C 2.814 179.203 176.600 -0.351 0.000 1.048 304 K CA 1.274 56.971 56.287 -0.983 0.000 0.930 304 K CB -0.308 31.695 32.500 -0.829 0.000 0.716 304 K HN 0.246 nan 8.250 nan 0.000 0.444 305 A N 1.449 124.164 122.820 -0.174 0.000 1.858 305 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 305 A C 2.091 179.644 177.584 -0.051 0.000 1.190 305 A CA 1.584 53.570 52.037 -0.085 0.000 0.617 305 A CB -0.611 18.358 19.000 -0.052 0.000 0.827 305 A HN 0.330 nan 8.150 nan 0.000 0.443 306 I N -1.926 118.629 120.570 -0.024 0.000 2.163 306 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 306 I C 2.370 178.496 176.117 0.016 0.000 1.085 306 I CA 1.833 63.135 61.300 0.002 0.000 1.347 306 I CB -0.405 37.614 38.000 0.032 0.000 1.044 306 I HN 0.424 nan 8.210 nan 0.000 0.408 307 F N 1.670 121.561 119.950 -0.099 0.000 2.202 307 F HA -0.233 4.293 4.527 -0.001 0.000 0.301 307 F C 1.995 177.762 175.800 -0.056 0.000 1.082 307 F CA 1.948 59.914 58.000 -0.057 0.000 1.313 307 F CB -0.351 38.620 39.000 -0.048 0.000 1.024 307 F HN 0.115 nan 8.300 nan 0.000 0.495 308 N N -1.499 117.182 118.700 -0.033 0.000 2.414 308 N HA 0.009 4.748 4.740 -0.001 0.000 0.177 308 N C 1.128 176.584 175.510 -0.090 0.000 1.062 308 N CA 0.445 53.453 53.050 -0.071 0.000 0.890 308 N CB 0.199 38.685 38.487 -0.001 0.000 1.070 308 N HN 0.363 nan 8.380 nan 0.000 0.454 309 Q N -0.083 119.672 119.800 -0.075 0.000 2.245 309 Q HA 0.264 4.603 4.340 -0.001 0.000 0.236 309 Q C 0.667 176.628 176.000 -0.064 0.000 0.842 309 Q CA 0.045 55.810 55.803 -0.063 0.000 0.945 309 Q CB 1.696 30.407 28.738 -0.044 0.000 1.122 309 Q HN 0.241 nan 8.270 nan 0.000 0.506 310 G N 0.947 109.704 108.800 -0.072 0.000 2.645 310 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.239 310 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.239 310 G C -0.429 174.449 174.900 -0.037 0.000 1.331 310 G CA -0.385 44.679 45.100 -0.060 0.000 0.890 310 G HN 0.124 nan 8.290 nan 0.000 0.572 311 V N 2.053 121.950 119.914 -0.029 0.000 2.277 311 V HA 0.406 4.526 4.120 -0.001 0.000 0.269 311 V C 1.896 177.979 176.094 -0.019 0.000 1.036 311 V CA 0.951 63.239 62.300 -0.020 0.000 0.821 311 V CB -0.316 31.498 31.823 -0.015 0.000 1.052 311 V HN 1.852 nan 8.190 nan 0.000 0.462 312 T N 3.667 118.209 114.554 -0.019 0.000 2.327 312 T HA -0.430 3.919 4.350 -0.001 0.000 0.205 312 T C 1.342 176.033 174.700 -0.015 0.000 1.544 312 T CA 2.934 65.024 62.100 -0.017 0.000 1.023 312 T CB -0.774 68.085 68.868 -0.014 0.000 0.802 312 T HN 0.726 nan 8.240 nan 0.000 0.450 313 N N 1.523 120.217 118.700 -0.010 0.000 2.255 313 N HA 0.064 4.803 4.740 -0.001 0.000 0.192 313 N C 1.591 177.097 175.510 -0.006 0.000 1.049 313 N CA 0.917 53.963 53.050 -0.007 0.000 0.886 313 N CB -0.818 37.667 38.487 -0.004 0.000 1.064 313 N HN 0.607 nan 8.380 nan 0.000 0.457 314 E N 0.274 120.472 120.200 -0.003 0.000 2.598 314 E HA -0.402 3.948 4.350 -0.001 0.000 0.252 314 E C -0.061 176.540 176.600 0.002 0.000 1.243 314 E CA 1.216 57.616 56.400 0.001 0.000 0.946 314 E CB -0.450 29.249 29.700 -0.002 0.000 0.827 314 E HN 0.565 nan 8.360 nan 0.000 0.526 315 Q N -1.571 118.226 119.800 -0.004 0.000 2.465 315 Q HA -0.209 4.131 4.340 -0.001 0.000 0.248 315 Q C -0.621 175.374 176.000 -0.009 0.000 0.819 315 Q CA 0.458 56.257 55.803 -0.005 0.000 1.219 315 Q CB -1.070 27.670 28.738 0.002 0.000 1.472 315 Q HN 0.371 nan 8.270 nan 0.000 0.630 316 I N 2.174 122.736 120.570 -0.013 0.000 2.301 316 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 316 I C -2.023 174.073 176.117 -0.035 0.000 1.046 316 I CA -1.921 59.368 61.300 -0.019 0.000 1.282 316 I CB 0.892 38.883 38.000 -0.015 0.000 1.409 316 I HN -0.059 nan 8.210 nan 0.000 0.484 317 P HA 0.138 nan 4.420 nan 0.000 0.274 317 P C -0.548 176.694 177.300 -0.097 0.000 1.237 317 P CA -0.499 62.561 63.100 -0.068 0.000 0.793 317 P CB 0.676 32.334 31.700 -0.070 0.000 0.977 318 A N 1.416 124.159 122.820 -0.127 0.000 2.515 318 A HA 0.029 4.348 4.320 -0.001 0.000 0.263 318 A C 1.491 178.896 177.584 -0.298 0.000 1.096 318 A CA -0.179 51.739 52.037 -0.198 0.000 0.769 318 A CB -1.133 17.753 19.000 -0.190 0.000 1.040 318 A HN 0.750 nan 8.150 nan 0.000 0.505 319 C N 2.782 121.848 119.300 -0.391 0.000 2.391 319 C HA -0.305 4.154 4.460 -0.001 0.000 0.276 319 C C 2.799 177.428 174.990 -0.602 0.000 1.217 319 C CA 1.569 60.336 59.018 -0.418 0.000 1.766 319 C CB -1.691 25.774 27.740 -0.458 0.000 2.046 319 C HN 0.966 nan 8.230 nan 0.000 0.475 320 M N 1.772 120.722 119.600 -1.083 0.000 2.337 320 M HA -0.217 4.262 4.480 -0.001 0.000 0.261 320 M C 1.661 177.784 176.300 -0.295 0.000 1.067 320 M CA 2.077 56.985 55.300 -0.654 0.000 1.074 320 M CB -0.969 31.369 32.600 -0.437 0.000 1.395 320 M HN 0.451 nan 8.290 nan 0.000 0.431 321 E N 0.144 120.172 120.200 -0.287 0.000 2.204 321 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 321 E C 1.646 178.043 176.600 -0.338 0.000 0.990 321 E CA 1.442 57.695 56.400 -0.246 0.000 0.821 321 E CB -0.052 29.525 29.700 -0.205 0.000 0.750 321 E HN 0.734 nan 8.360 nan 0.000 0.477 322 C N -1.382 117.682 119.300 -0.394 0.000 3.095 322 C HA 0.146 4.605 4.460 -0.001 0.000 0.472 322 C C 1.800 176.446 174.990 -0.572 0.000 1.348 322 C CA -0.435 58.165 59.018 -0.697 0.000 2.206 322 C CB -0.237 27.091 27.740 -0.686 0.000 3.088 322 C HN 0.447 nan 8.230 nan 0.000 0.599 323 H N 1.270 120.278 119.070 -0.104 0.000 2.539 323 H HA 0.324 4.879 4.556 -0.001 0.000 0.269 323 H C 1.304 176.735 175.328 0.170 0.000 0.980 323 H CA 1.387 57.497 56.048 0.104 0.000 1.152 323 H CB 0.096 30.017 29.762 0.266 0.000 1.407 323 H HN 0.595 nan 8.280 nan 0.000 0.564 324 G N 0.402 109.284 108.800 0.137 0.000 2.675 324 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.686 324 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.686 324 G C 0.996 176.061 174.900 0.276 0.000 1.215 324 G CA 0.079 45.274 45.100 0.158 0.000 0.777 324 G HN 0.282 nan 8.290 nan 0.000 0.638 325 S N -0.670 115.144 115.700 0.190 0.000 2.420 325 S HA -0.160 4.310 4.470 -0.001 0.000 0.237 325 S C 1.471 176.296 174.600 0.375 0.000 1.023 325 S CA 2.301 60.638 58.200 0.229 0.000 0.991 325 S CB 0.018 63.295 63.200 0.127 0.000 0.792 325 S HN 1.339 nan 8.310 nan 0.000 0.488 326 D N 0.202 120.778 120.400 0.294 0.000 2.469 326 D HA 0.177 4.816 4.640 -0.001 0.000 0.213 326 D C 1.150 177.483 176.300 0.056 0.000 1.135 326 D CA 0.592 54.691 54.000 0.165 0.000 0.834 326 D CB 0.137 40.986 40.800 0.080 0.000 1.009 326 D HN 0.594 nan 8.370 nan 0.000 0.507 327 G N 2.424 111.416 108.800 0.321 0.000 2.137 327 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.237 327 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.237 327 G C 0.944 175.964 174.900 0.199 0.000 1.002 327 G CA 0.601 45.874 45.100 0.288 0.000 0.702 327 G HN 0.487 nan 8.290 nan 0.000 0.515 328 Q N 0.515 120.439 119.800 0.206 0.000 2.435 328 Q HA 0.312 4.651 4.340 -0.001 0.000 0.207 328 Q C 1.538 177.754 176.000 0.360 0.000 0.956 328 Q CA 1.512 57.436 55.803 0.203 0.000 0.917 328 Q CB -0.467 28.366 28.738 0.159 0.000 0.997 328 Q HN 2.083 nan 8.270 nan 0.000 0.497 329 G N 1.398 110.391 108.800 0.321 0.000 2.740 329 G HA2 0.030 3.989 3.960 -0.001 0.000 0.250 329 G HA3 0.030 3.989 3.960 -0.001 0.000 0.250 329 G C -0.345 174.532 174.900 -0.039 0.000 1.358 329 G CA 0.692 45.960 45.100 0.281 0.000 0.897 329 G HN 1.272 nan 8.290 nan 0.000 0.567 330 A N -1.725 120.831 122.820 -0.439 0.000 2.590 330 A HA 0.845 5.164 4.320 -0.001 0.000 0.309 330 A C 1.274 178.664 177.584 -0.322 0.000 1.039 330 A CA 1.172 52.738 52.037 -0.785 0.000 0.824 330 A CB 0.473 19.326 19.000 -0.245 0.000 1.247 330 A HN 3.115 nan 8.150 nan 0.000 0.394 331 G N 2.883 111.499 108.800 -0.305 0.000 2.634 331 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.318 331 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.318 331 G C -0.434 174.497 174.900 0.051 0.000 1.207 331 G CA 0.975 46.068 45.100 -0.012 0.000 0.987 331 G HN 1.212 nan 8.290 nan 0.000 0.547 332 P HA 0.158 nan 4.420 nan 0.000 0.241 332 P C 0.195 177.304 177.300 -0.318 0.000 1.191 332 P CA 0.703 63.697 63.100 -0.178 0.000 0.771 332 P CB -0.037 31.413 31.700 -0.417 0.000 0.929 333 F N 3.706 123.636 119.950 -0.033 0.000 2.313 333 F HA 0.364 4.890 4.527 -0.001 0.000 0.369 333 F C -1.734 174.027 175.800 -0.064 0.000 1.109 333 F CA -2.973 54.946 58.000 -0.135 0.000 1.132 333 F CB 0.572 39.425 39.000 -0.246 0.000 1.291 333 F HN -0.138 nan 8.300 nan 0.000 0.496 334 P HA -0.042 nan 4.420 nan 0.000 0.269 334 P C -0.242 177.197 177.300 0.231 0.000 1.209 334 P CA -0.373 62.631 63.100 -0.160 0.000 0.776 334 P CB 0.919 32.055 31.700 -0.939 0.000 0.876 335 R N 3.066 123.692 120.500 0.211 0.000 2.537 335 R HA 0.133 4.472 4.340 -0.001 0.000 0.280 335 R C 0.533 176.883 176.300 0.084 0.000 1.058 335 R CA 0.032 56.236 56.100 0.172 0.000 1.057 335 R CB -0.049 30.246 30.300 -0.008 0.000 0.973 335 R HN 0.540 nan 8.270 nan 0.000 0.438 336 L N 3.127 124.389 121.223 0.066 0.000 2.717 336 L HA 0.297 4.637 4.340 -0.001 0.000 0.239 336 L C 0.638 177.473 176.870 -0.058 0.000 1.086 336 L CA -0.166 54.665 54.840 -0.016 0.000 0.897 336 L CB 0.276 42.274 42.059 -0.101 0.000 1.214 336 L HN 0.692 nan 8.230 nan 0.000 0.508 337 A N 0.656 123.431 122.820 -0.076 0.000 2.524 337 A HA 0.387 4.706 4.320 -0.001 0.000 0.250 337 A C 1.398 178.927 177.584 -0.092 0.000 1.078 337 A CA 0.854 52.808 52.037 -0.140 0.000 0.761 337 A CB -0.405 18.522 19.000 -0.122 0.000 1.012 337 A HN 0.613 nan 8.150 nan 0.000 0.500 338 G N 0.890 109.626 108.800 -0.107 0.000 2.162 338 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 338 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 338 G C 0.315 175.204 174.900 -0.019 0.000 0.976 338 G CA 0.727 45.792 45.100 -0.059 0.000 0.655 338 G HN 1.189 nan 8.290 nan 0.000 0.533 339 Q N 0.612 120.408 119.800 -0.007 0.000 2.312 339 Q HA 0.573 4.913 4.340 -0.001 0.000 0.236 339 Q C 0.854 176.895 176.000 0.069 0.000 0.965 339 Q CA -0.610 55.219 55.803 0.045 0.000 0.894 339 Q CB 0.424 29.219 28.738 0.096 0.000 1.225 339 Q HN 0.307 nan 8.270 nan 0.000 0.478 340 R N 2.674 123.237 120.500 0.106 0.000 2.484 340 R HA -0.087 4.252 4.340 -0.001 0.000 0.293 340 R C 0.518 176.892 176.300 0.122 0.000 1.023 340 R CA 0.210 56.386 56.100 0.127 0.000 1.037 340 R CB -0.337 30.046 30.300 0.138 0.000 0.951 340 R HN 0.833 nan 8.270 nan 0.000 0.418 341 Y N 3.354 123.590 120.300 -0.106 0.000 2.151 341 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 341 Y C 1.984 177.794 175.900 -0.150 0.000 1.166 341 Y CA 2.317 60.258 58.100 -0.263 0.000 1.163 341 Y CB -0.252 37.709 38.460 -0.831 0.000 0.974 341 Y HN 0.749 nan 8.280 nan 0.000 0.511 342 G N -1.208 107.589 108.800 -0.005 0.000 2.402 342 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.216 342 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.216 342 G C 1.522 176.376 174.900 -0.076 0.000 1.162 342 G CA 0.881 45.942 45.100 -0.065 0.000 0.777 342 G HN 0.568 nan 8.290 nan 0.000 0.539 343 Y N 1.363 121.614 120.300 -0.082 0.000 2.145 343 Y HA -0.075 4.474 4.550 -0.002 0.000 0.286 343 Y C 2.595 178.445 175.900 -0.084 0.000 1.145 343 Y CA 1.251 59.316 58.100 -0.058 0.000 1.148 343 Y CB -0.281 38.180 38.460 0.002 0.000 0.981 343 Y HN 0.178 nan 8.280 nan 0.000 0.507 344 I N -0.174 120.299 120.570 -0.163 0.000 2.163 344 I HA -0.374 3.796 4.170 -0.001 0.000 0.243 344 I C 2.357 178.301 176.117 -0.287 0.000 1.085 344 I CA 1.834 63.002 61.300 -0.220 0.000 1.347 344 I CB -0.472 37.453 38.000 -0.124 0.000 1.044 344 I HN 0.243 nan 8.210 nan 0.000 0.408 345 I N 0.078 120.440 120.570 -0.347 0.000 2.226 345 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 345 I C 2.665 178.580 176.117 -0.336 0.000 1.100 345 I CA 1.234 62.328 61.300 -0.343 0.000 1.374 345 I CB -0.363 37.374 38.000 -0.438 0.000 1.057 345 I HN 0.291 nan 8.210 nan 0.000 0.413 346 Q N 0.777 120.342 119.800 -0.392 0.000 2.050 346 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 346 Q C 2.217 177.791 176.000 -0.711 0.000 0.980 346 Q CA 1.764 57.242 55.803 -0.541 0.000 0.840 346 Q CB -0.098 28.379 28.738 -0.436 0.000 0.898 346 Q HN 0.363 nan 8.270 nan 0.000 0.424 347 Q N -0.192 119.268 119.800 -0.567 0.000 2.079 347 Q HA -0.052 4.288 4.340 -0.001 0.000 0.200 347 Q C 2.249 178.148 176.000 -0.168 0.000 0.974 347 Q CA 1.099 56.657 55.803 -0.409 0.000 0.840 347 Q CB -0.378 28.113 28.738 -0.412 0.000 0.898 347 Q HN 0.433 nan 8.270 nan 0.000 0.430 348 L N 0.264 121.452 121.223 -0.059 0.000 2.131 348 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 348 L C 2.279 179.192 176.870 0.072 0.000 1.092 348 L CA 1.276 56.184 54.840 0.113 0.000 0.759 348 L CB -0.571 41.489 42.059 0.002 0.000 0.903 348 L HN 0.223 nan 8.230 nan 0.000 0.435 349 T N -1.262 113.228 114.554 -0.107 0.000 2.737 349 T HA -0.202 4.147 4.350 -0.001 0.000 0.265 349 T C 1.726 176.445 174.700 0.032 0.000 1.038 349 T CA 1.353 63.407 62.100 -0.076 0.000 1.144 349 T CB -0.353 68.367 68.868 -0.247 0.000 0.866 349 T HN 0.303 nan 8.240 nan 0.000 0.434 350 Y N -0.079 120.175 120.300 -0.078 0.000 2.128 350 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 350 Y C 2.257 178.113 175.900 -0.075 0.000 1.154 350 Y CA 0.612 58.628 58.100 -0.140 0.000 1.149 350 Y CB -0.378 37.898 38.460 -0.306 0.000 0.976 350 Y HN 0.134 nan 8.280 nan 0.000 0.505 351 F N -0.975 119.103 119.950 0.213 0.000 2.216 351 F HA -0.216 4.310 4.527 -0.002 0.000 0.300 351 F C 2.434 178.325 175.800 0.152 0.000 1.085 351 F CA 1.711 59.803 58.000 0.153 0.000 1.326 351 F CB -0.948 38.127 39.000 0.125 0.000 1.027 351 F HN 0.170 nan 8.300 nan 0.000 0.497 352 H N 0.817 120.025 119.070 0.230 0.000 2.333 352 H HA -0.096 4.460 4.556 -0.001 0.000 0.302 352 H C 1.765 177.156 175.328 0.105 0.000 1.075 352 H CA 1.966 58.094 56.048 0.134 0.000 1.348 352 H CB -0.442 29.367 29.762 0.080 0.000 1.393 352 H HN 0.198 nan 8.280 nan 0.000 0.509 353 N N -0.232 118.490 118.700 0.037 0.000 2.461 353 N HA 0.060 4.799 4.740 -0.001 0.000 0.188 353 N C 1.319 176.836 175.510 0.011 0.000 1.134 353 N CA 0.801 53.826 53.050 -0.042 0.000 0.878 353 N CB -0.249 38.261 38.487 0.037 0.000 0.972 353 N HN 0.528 nan 8.380 nan 0.000 0.456 354 G N -0.399 108.441 108.800 0.066 0.000 2.166 354 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.260 354 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.260 354 G C 0.979 175.906 174.900 0.046 0.000 0.986 354 G CA 1.124 46.269 45.100 0.075 0.000 0.683 354 G HN 0.646 nan 8.290 nan 0.000 0.527 355 T N -2.691 111.880 114.554 0.029 0.000 3.055 355 T HA 0.187 4.536 4.350 -0.001 0.000 0.265 355 T C 1.113 175.734 174.700 -0.132 0.000 1.111 355 T CA 1.216 63.282 62.100 -0.056 0.000 1.118 355 T CB 0.360 69.173 68.868 -0.092 0.000 0.909 355 T HN 0.672 nan 8.240 nan 0.000 0.501 356 R N 1.449 121.882 120.500 -0.111 0.000 2.393 356 R HA 0.542 4.881 4.340 -0.001 0.000 0.315 356 R C -1.036 175.288 176.300 0.041 0.000 0.952 356 R CA -0.786 55.219 56.100 -0.158 0.000 0.842 356 R CB 1.747 31.802 30.300 -0.410 0.000 1.163 356 R HN 0.218 nan 8.270 nan 0.000 0.450 357 V N 2.532 122.507 119.914 0.103 0.000 2.483 357 V HA 0.630 4.750 4.120 -0.001 0.000 0.295 357 V C -0.890 175.349 176.094 0.241 0.000 1.035 357 V CA -0.701 61.708 62.300 0.183 0.000 0.896 357 V CB 1.612 33.497 31.823 0.104 0.000 0.986 357 V HN 0.940 nan 8.190 nan 0.000 0.447 358 N N 2.928 121.782 118.700 0.258 0.000 2.600 358 N HA 0.097 4.836 4.740 -0.001 0.000 0.272 358 N C 0.830 176.387 175.510 0.077 0.000 1.095 358 N CA 0.353 53.504 53.050 0.168 0.000 0.993 358 N CB 2.490 41.104 38.487 0.211 0.000 1.603 358 N HN 0.969 nan 8.380 nan 0.000 0.526 359 T N 1.376 115.958 114.554 0.046 0.000 2.649 359 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 359 T C 1.839 176.542 174.700 0.005 0.000 1.036 359 T CA 1.065 63.181 62.100 0.026 0.000 1.157 359 T CB -0.096 68.783 68.868 0.018 0.000 0.861 359 T HN 0.338 nan 8.240 nan 0.000 0.445 360 L N 0.036 121.250 121.223 -0.016 0.000 2.023 360 L HA 0.198 4.537 4.340 -0.001 0.000 0.205 360 L C 2.850 179.659 176.870 -0.101 0.000 1.073 360 L CA 1.576 56.395 54.840 -0.034 0.000 0.745 360 L CB -1.014 41.041 42.059 -0.007 0.000 0.900 360 L HN 0.267 nan 8.230 nan 0.000 0.435 361 M N -0.810 118.645 119.600 -0.242 0.000 2.254 361 M HA -0.087 4.392 4.480 -0.001 0.000 0.265 361 M C 1.902 178.056 176.300 -0.242 0.000 1.066 361 M CA 0.944 55.945 55.300 -0.498 0.000 1.123 361 M CB -1.225 30.418 32.600 -1.595 0.000 1.388 361 M HN 0.298 nan 8.290 nan 0.000 0.425 362 N N 0.291 118.968 118.700 -0.038 0.000 2.120 362 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 362 N C 1.710 177.258 175.510 0.063 0.000 1.024 362 N CA 1.088 54.203 53.050 0.108 0.000 0.852 362 N CB -0.216 38.346 38.487 0.124 0.000 1.003 362 N HN 0.397 nan 8.380 nan 0.000 0.424 363 Q N 0.547 120.360 119.800 0.020 0.000 2.050 363 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 363 Q C 2.171 178.182 176.000 0.017 0.000 0.980 363 Q CA 0.694 56.508 55.803 0.019 0.000 0.840 363 Q CB -0.250 28.491 28.738 0.005 0.000 0.898 363 Q HN 0.347 nan 8.270 nan 0.000 0.424 364 I N 0.548 121.110 120.570 -0.013 0.000 2.142 364 I HA -0.195 3.975 4.170 -0.001 0.000 0.240 364 I C 2.200 178.331 176.117 0.024 0.000 1.078 364 I CA 1.408 62.700 61.300 -0.013 0.000 1.343 364 I CB -1.534 36.438 38.000 -0.048 0.000 1.046 364 I HN 0.032 nan 8.210 nan 0.000 0.405 365 A N 0.285 123.137 122.820 0.053 0.000 2.119 365 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 365 A C 2.343 180.079 177.584 0.252 0.000 1.153 365 A CA 1.022 53.144 52.037 0.141 0.000 0.692 365 A CB -0.530 18.621 19.000 0.252 0.000 0.799 365 A HN 0.394 nan 8.150 nan 0.000 0.458 366 K N 0.312 120.834 120.400 0.203 0.000 2.071 366 K HA -0.268 4.051 4.320 -0.001 0.000 0.217 366 K C 1.045 177.821 176.600 0.292 0.000 1.054 366 K CA 2.375 58.791 56.287 0.215 0.000 0.937 366 K CB -0.281 32.280 32.500 0.102 0.000 0.719 366 K HN 0.671 nan 8.250 nan 0.000 0.454 367 N N -0.286 118.512 118.700 0.162 0.000 2.205 367 N HA 0.166 4.905 4.740 -0.001 0.000 0.201 367 N C -0.025 175.492 175.510 0.012 0.000 1.128 367 N CA -0.436 52.682 53.050 0.113 0.000 0.867 367 N CB 0.644 39.168 38.487 0.062 0.000 0.996 367 N HN 0.159 nan 8.380 nan 0.000 0.503 368 I N 1.989 122.530 120.570 -0.048 0.000 2.754 368 I HA -0.038 4.131 4.170 -0.001 0.000 0.285 368 I C 0.619 176.583 176.117 -0.256 0.000 1.166 368 I CA 0.225 61.453 61.300 -0.121 0.000 1.417 368 I CB 0.655 38.597 38.000 -0.097 0.000 1.382 368 I HN 0.102 nan 8.210 nan 0.000 0.588 369 T N 3.449 117.906 114.554 -0.161 0.000 2.943 369 T HA 0.183 4.532 4.350 -0.001 0.000 0.284 369 T C 0.928 175.544 174.700 -0.139 0.000 1.015 369 T CA -0.467 61.541 62.100 -0.153 0.000 1.042 369 T CB 1.768 70.595 68.868 -0.069 0.000 1.055 369 T HN 0.514 nan 8.240 nan 0.000 0.500 370 V N 1.634 121.478 119.914 -0.116 0.000 2.392 370 V HA -0.089 4.030 4.120 -0.001 0.000 0.249 370 V C 2.721 178.782 176.094 -0.055 0.000 1.059 370 V CA 2.708 64.954 62.300 -0.089 0.000 1.051 370 V CB -1.394 30.395 31.823 -0.057 0.000 0.658 370 V HN 1.082 nan 8.190 nan 0.000 0.455 371 A N -0.876 121.924 122.820 -0.033 0.000 1.902 371 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 371 A C 2.076 179.657 177.584 -0.004 0.000 1.181 371 A CA 2.029 54.062 52.037 -0.006 0.000 0.623 371 A CB -0.510 18.490 19.000 -0.000 0.000 0.818 371 A HN 0.717 nan 8.150 nan 0.000 0.443 372 Q N -0.981 118.806 119.800 -0.023 0.000 2.123 372 Q HA -0.051 4.288 4.340 -0.001 0.000 0.199 372 Q C 2.182 178.170 176.000 -0.019 0.000 0.966 372 Q CA 1.406 57.200 55.803 -0.015 0.000 0.845 372 Q CB -0.286 28.436 28.738 -0.027 0.000 0.907 372 Q HN 0.697 nan 8.270 nan 0.000 0.439 373 M N 0.609 120.175 119.600 -0.057 0.000 2.149 373 M HA -0.205 4.275 4.480 -0.001 0.000 0.261 373 M C 1.895 178.135 176.300 -0.100 0.000 1.064 373 M CA 1.619 56.868 55.300 -0.084 0.000 1.102 373 M CB -0.207 32.316 32.600 -0.129 0.000 1.369 373 M HN 0.084 nan 8.290 nan 0.000 0.408 374 K N -0.074 120.285 120.400 -0.068 0.000 2.062 374 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 374 K C 1.565 178.253 176.600 0.148 0.000 1.051 374 K CA 1.066 57.346 56.287 -0.013 0.000 0.941 374 K CB -0.143 32.411 32.500 0.091 0.000 0.719 374 K HN 0.300 nan 8.250 nan 0.000 0.440 375 D N 0.756 121.219 120.400 0.106 0.000 2.097 375 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 375 D C 1.949 178.339 176.300 0.151 0.000 0.984 375 D CA 0.944 55.021 54.000 0.129 0.000 0.826 375 D CB -0.221 40.628 40.800 0.081 0.000 0.973 375 D HN -0.055 nan 8.370 nan 0.000 0.460 376 V N 1.010 120.994 119.914 0.115 0.000 2.515 376 V HA -0.136 3.983 4.120 -0.001 0.000 0.250 376 V C 2.204 178.383 176.094 0.141 0.000 1.058 376 V CA 1.881 64.277 62.300 0.160 0.000 1.064 376 V CB -0.273 31.635 31.823 0.141 0.000 0.675 376 V HN 0.149 nan 8.190 nan 0.000 0.461 377 A N -0.252 122.604 122.820 0.061 0.000 1.930 377 A HA 0.030 4.350 4.320 -0.001 0.000 0.217 377 A C 2.402 180.109 177.584 0.206 0.000 1.175 377 A CA 1.850 53.885 52.037 -0.004 0.000 0.627 377 A CB -0.828 17.966 19.000 -0.342 0.000 0.815 377 A HN 0.743 nan 8.150 nan 0.000 0.443 378 A N -1.117 121.906 122.820 0.337 0.000 1.858 378 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 378 A C 2.156 179.833 177.584 0.154 0.000 1.190 378 A CA 1.624 53.822 52.037 0.269 0.000 0.617 378 A CB -0.974 18.166 19.000 0.234 0.000 0.827 378 A HN 0.747 nan 8.150 nan 0.000 0.443 379 Y N 0.085 120.414 120.300 0.047 0.000 2.070 379 Y HA -0.236 4.313 4.550 -0.002 0.000 0.280 379 Y C 2.042 177.896 175.900 -0.076 0.000 1.148 379 Y CA 1.845 59.934 58.100 -0.018 0.000 1.125 379 Y CB -0.282 38.158 38.460 -0.034 0.000 0.975 379 Y HN 0.197 nan 8.280 nan 0.000 0.492 380 L N 0.657 121.731 121.223 -0.248 0.000 2.013 380 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 380 L C 2.869 179.579 176.870 -0.267 0.000 1.073 380 L CA 2.319 56.934 54.840 -0.375 0.000 0.753 380 L CB -1.867 40.094 42.059 -0.163 0.000 0.890 380 L HN 0.546 nan 8.230 nan 0.000 0.432 381 S N -1.447 114.189 115.700 -0.107 0.000 2.442 381 S HA -0.149 4.320 4.470 -0.001 0.000 0.236 381 S C 2.007 176.569 174.600 -0.063 0.000 1.007 381 S CA 1.077 59.254 58.200 -0.039 0.000 0.965 381 S CB -0.718 62.509 63.200 0.046 0.000 0.773 381 S HN 0.558 nan 8.310 nan 0.000 0.504 382 S N 0.716 116.341 115.700 -0.125 0.000 2.489 382 S HA 0.198 4.667 4.470 -0.001 0.000 0.228 382 S C 0.684 175.178 174.600 -0.177 0.000 0.995 382 S CA -0.277 57.852 58.200 -0.119 0.000 0.934 382 S CB -0.557 62.583 63.200 -0.100 0.000 0.771 382 S HN 0.264 nan 8.310 nan 0.000 0.522 383 L N 0.000 121.056 121.223 -0.278 0.000 2.949 383 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 383 L CA 0.000 54.691 54.840 -0.249 0.000 0.813 383 L CB 0.000 41.842 42.059 -0.362 0.000 0.961 383 L HN 0.000 nan 8.230 nan 0.000 0.502