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 1pwb_1_A DATA FIRST_RESID 205 DATA SEQUENCE ASLRQQVEAL QGQVQHLQAA FSQYKKVELF PNGQSVGEKI FKTAGFVKPF DATA SEQUENCE TEAQLLcTQA GGQLASPRSA AENAALQQLV VAKNEAAFLS MTDSKTEGKF DATA SEQUENCE TYPTGESLVY SNWAPGEPND DGGSEDcVEI FTNGKWNDRA cGEKRLVVcE DATA SEQUENCE F 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.580 177.584 -0.006 0.000 1.274 205 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 205 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 206 S N -0.332 115.365 115.700 -0.006 0.000 2.436 206 S HA 0.060 4.532 4.470 0.004 0.000 0.228 206 S C 1.607 176.203 174.600 -0.008 0.000 1.014 206 S CA 1.429 59.626 58.200 -0.006 0.000 0.950 206 S CB -0.241 62.956 63.200 -0.006 0.000 0.784 206 S HN 0.296 nan 8.310 nan 0.000 0.504 207 L N 1.798 123.017 121.223 -0.008 0.000 2.162 207 L HA 0.316 4.659 4.340 0.004 0.000 0.205 207 L C 2.787 179.650 176.870 -0.010 0.000 1.086 207 L CA 1.089 55.924 54.840 -0.009 0.000 0.778 207 L CB -0.818 41.236 42.059 -0.009 0.000 0.928 207 L HN 0.310 nan 8.230 nan 0.000 0.446 208 R N -0.670 119.824 120.500 -0.010 0.000 2.083 208 R HA -0.188 4.155 4.340 0.004 0.000 0.237 208 R C 2.055 178.347 176.300 -0.012 0.000 1.137 208 R CA 1.451 57.545 56.100 -0.010 0.000 0.951 208 R CB -0.026 30.269 30.300 -0.009 0.000 0.851 208 R HN 0.334 nan 8.270 nan 0.000 0.434 209 Q N 0.362 120.155 119.800 -0.011 0.000 2.167 209 Q HA -0.150 4.193 4.340 0.004 0.000 0.202 209 Q C 1.890 177.882 176.000 -0.014 0.000 0.970 209 Q CA 1.343 57.139 55.803 -0.012 0.000 0.855 209 Q CB -0.157 28.575 28.738 -0.009 0.000 0.911 209 Q HN 0.472 nan 8.270 nan 0.000 0.438 210 Q N -0.326 119.466 119.800 -0.013 0.000 2.079 210 Q HA -0.077 4.265 4.340 0.004 0.000 0.200 210 Q C 1.974 177.962 176.000 -0.019 0.000 0.974 210 Q CA 1.092 56.886 55.803 -0.015 0.000 0.840 210 Q CB 0.281 29.012 28.738 -0.012 0.000 0.898 210 Q HN 0.166 nan 8.270 nan 0.000 0.430 211 V N 0.564 120.467 119.914 -0.018 0.000 2.427 211 V HA -0.200 3.922 4.120 0.004 0.000 0.248 211 V C 2.062 178.140 176.094 -0.026 0.000 1.051 211 V CA 1.874 64.161 62.300 -0.021 0.000 1.048 211 V CB -0.466 31.346 31.823 -0.018 0.000 0.666 211 V HN 0.340 nan 8.190 nan 0.000 0.456 212 E N 0.690 120.875 120.200 -0.025 0.000 2.077 212 E HA -0.161 4.191 4.350 0.004 0.000 0.193 212 E C 2.193 178.768 176.600 -0.041 0.000 0.989 212 E CA 1.610 57.992 56.400 -0.031 0.000 0.800 212 E CB -0.489 29.197 29.700 -0.024 0.000 0.746 212 E HN 0.523 nan 8.360 nan 0.000 0.452 213 A N 0.343 123.142 122.820 -0.036 0.000 1.858 213 A HA -0.145 4.178 4.320 0.004 0.000 0.216 213 A C 2.138 179.692 177.584 -0.051 0.000 1.190 213 A CA 1.456 53.469 52.037 -0.041 0.000 0.617 213 A CB -0.883 18.102 19.000 -0.026 0.000 0.827 213 A HN 0.355 nan 8.150 nan 0.000 0.443 214 L N -0.039 121.160 121.223 -0.040 0.000 2.079 214 L HA -0.215 4.128 4.340 0.004 0.000 0.210 214 L C 2.508 179.346 176.870 -0.052 0.000 1.081 214 L CA 2.589 57.405 54.840 -0.040 0.000 0.752 214 L CB -0.979 41.062 42.059 -0.030 0.000 0.896 214 L HN 0.644 nan 8.230 nan 0.000 0.433 215 Q N -1.336 118.430 119.800 -0.056 0.000 2.119 215 Q HA -0.110 4.232 4.340 0.004 0.000 0.201 215 Q C 2.068 178.006 176.000 -0.103 0.000 0.972 215 Q CA 1.516 57.282 55.803 -0.062 0.000 0.847 215 Q CB -0.373 28.335 28.738 -0.050 0.000 0.903 215 Q HN 0.564 nan 8.270 nan 0.000 0.433 216 G N 0.195 108.909 108.800 -0.144 0.000 2.418 216 G HA2 -0.293 3.669 3.960 0.004 0.000 0.217 216 G HA3 -0.293 3.669 3.960 0.004 0.000 0.217 216 G C 1.230 175.900 174.900 -0.382 0.000 1.158 216 G CA 0.742 45.670 45.100 -0.288 0.000 0.771 216 G HN 0.375 nan 8.290 nan 0.000 0.545 217 Q N -0.419 119.266 119.800 -0.192 0.000 2.084 217 Q HA -0.048 4.294 4.340 0.004 0.000 0.202 217 Q C 2.865 178.845 176.000 -0.032 0.000 0.978 217 Q CA 1.212 56.966 55.803 -0.083 0.000 0.844 217 Q CB -0.156 28.564 28.738 -0.030 0.000 0.898 217 Q HN 0.389 nan 8.270 nan 0.000 0.426 218 V N 0.573 120.459 119.914 -0.047 0.000 2.358 218 V HA -0.270 3.853 4.120 0.004 0.000 0.246 218 V C 2.000 178.095 176.094 0.003 0.000 1.047 218 V CA 1.792 64.080 62.300 -0.020 0.000 1.035 218 V CB -0.356 31.448 31.823 -0.031 0.000 0.658 218 V HN 0.355 nan 8.190 nan 0.000 0.452 219 Q N -1.228 118.557 119.800 -0.025 0.000 2.172 219 Q HA -0.151 4.191 4.340 0.004 0.000 0.200 219 Q C 2.127 178.199 176.000 0.121 0.000 0.964 219 Q CA 1.446 57.261 55.803 0.020 0.000 0.855 219 Q CB -0.136 28.592 28.738 -0.016 0.000 0.918 219 Q HN 0.756 nan 8.270 nan 0.000 0.444 220 H N -0.881 118.206 119.070 0.028 0.000 2.389 220 H HA -0.111 4.447 4.556 0.004 0.000 0.299 220 H C 1.845 177.205 175.328 0.053 0.000 1.081 220 H CA 0.651 56.721 56.048 0.037 0.000 1.345 220 H CB 0.311 30.090 29.762 0.028 0.000 1.393 220 H HN 0.135 nan 8.280 nan 0.000 0.520 221 L N 1.179 122.507 121.223 0.174 0.000 2.093 221 L HA -0.170 4.173 4.340 0.004 0.000 0.208 221 L C 2.203 179.167 176.870 0.155 0.000 1.085 221 L CA 1.502 56.417 54.840 0.126 0.000 0.755 221 L CB -0.432 41.664 42.059 0.062 0.000 0.904 221 L HN 0.215 nan 8.230 nan 0.000 0.435 222 Q N -1.184 118.696 119.800 0.133 0.000 2.084 222 Q HA -0.192 4.151 4.340 0.004 0.000 0.202 222 Q C 2.232 178.346 176.000 0.191 0.000 0.978 222 Q CA 1.724 57.622 55.803 0.159 0.000 0.844 222 Q CB -0.262 28.537 28.738 0.102 0.000 0.898 222 Q HN 0.673 nan 8.270 nan 0.000 0.426 223 A N 0.720 123.633 122.820 0.154 0.000 1.873 223 A HA -0.115 4.207 4.320 0.004 0.000 0.215 223 A C 2.241 179.904 177.584 0.131 0.000 1.186 223 A CA 1.574 53.684 52.037 0.122 0.000 0.616 223 A CB -0.803 18.259 19.000 0.103 0.000 0.823 223 A HN 0.420 nan 8.150 nan 0.000 0.442 224 A N -1.210 121.709 122.820 0.165 0.000 1.902 224 A HA -0.032 4.291 4.320 0.004 0.000 0.217 224 A C 2.053 179.806 177.584 0.281 0.000 1.181 224 A CA 1.615 53.781 52.037 0.214 0.000 0.623 224 A CB -0.732 18.380 19.000 0.186 0.000 0.818 224 A HN 0.670 nan 8.150 nan 0.000 0.443 225 F N 0.921 120.941 119.950 0.116 0.000 2.134 225 F HA -0.140 4.390 4.527 0.004 0.000 0.299 225 F C 2.698 178.566 175.800 0.113 0.000 1.097 225 F CA 1.708 59.770 58.000 0.104 0.000 1.264 225 F CB -0.516 38.513 39.000 0.047 0.000 1.001 225 F HN 0.237 nan 8.300 nan 0.000 0.479 226 S N -0.398 115.309 115.700 0.012 0.000 2.370 226 S HA -0.297 4.175 4.470 0.004 0.000 0.226 226 S C 2.188 176.713 174.600 -0.126 0.000 1.033 226 S CA 1.697 59.846 58.200 -0.085 0.000 1.011 226 S CB -0.626 62.594 63.200 0.035 0.000 0.852 226 S HN 0.708 nan 8.310 nan 0.000 0.457 227 Q N -1.170 118.596 119.800 -0.057 0.000 2.046 227 Q HA -0.141 4.201 4.340 0.004 0.000 0.200 227 Q C 1.747 177.636 176.000 -0.185 0.000 0.975 227 Q CA 1.717 57.454 55.803 -0.109 0.000 0.836 227 Q CB -0.303 28.377 28.738 -0.095 0.000 0.896 227 Q HN 0.749 nan 8.270 nan 0.000 0.428 228 Y N 0.660 120.862 120.300 -0.165 0.000 2.352 228 Y HA -0.137 4.416 4.550 0.004 0.000 0.292 228 Y C 2.338 178.094 175.900 -0.239 0.000 1.136 228 Y CA 1.404 59.405 58.100 -0.165 0.000 1.227 228 Y CB 0.091 38.478 38.460 -0.122 0.000 0.991 228 Y HN 0.095 nan 8.280 nan 0.000 0.545 229 K N 0.549 120.778 120.400 -0.284 0.000 2.057 229 K HA -0.162 4.161 4.320 0.004 0.000 0.206 229 K C 1.907 178.421 176.600 -0.143 0.000 1.050 229 K CA 1.230 57.331 56.287 -0.311 0.000 0.935 229 K CB 0.022 32.224 32.500 -0.497 0.000 0.715 229 K HN 0.183 nan 8.250 nan 0.000 0.439 230 K N 0.273 120.596 120.400 -0.129 0.000 2.057 230 K HA -0.108 4.215 4.320 0.004 0.000 0.207 230 K C 2.032 178.613 176.600 -0.033 0.000 1.049 230 K CA 1.376 57.620 56.287 -0.071 0.000 0.931 230 K CB -0.111 32.335 32.500 -0.089 0.000 0.714 230 K HN 0.007 nan 8.250 nan 0.000 0.440 231 V N 1.633 121.502 119.914 -0.076 0.000 2.343 231 V HA -0.249 3.873 4.120 0.004 0.000 0.247 231 V C 2.378 178.497 176.094 0.042 0.000 1.051 231 V CA 2.107 64.386 62.300 -0.034 0.000 1.036 231 V CB -0.453 31.278 31.823 -0.154 0.000 0.654 231 V HN 0.373 nan 8.190 nan 0.000 0.451 232 E N 0.638 120.845 120.200 0.011 0.000 2.085 232 E HA -0.201 4.151 4.350 0.004 0.000 0.194 232 E C 1.909 178.525 176.600 0.028 0.000 0.994 232 E CA 1.594 58.006 56.400 0.020 0.000 0.801 232 E CB -0.390 29.307 29.700 -0.006 0.000 0.743 232 E HN 0.602 nan 8.360 nan 0.000 0.453 233 L N -0.294 120.953 121.223 0.040 0.000 2.478 233 L HA 0.085 4.428 4.340 0.004 0.000 0.223 233 L C 0.574 177.502 176.870 0.098 0.000 1.140 233 L CA -0.266 54.609 54.840 0.058 0.000 0.842 233 L CB -0.174 41.919 42.059 0.057 0.000 0.953 233 L HN 0.111 nan 8.230 nan 0.000 0.452 234 F N 3.195 123.132 119.950 -0.022 0.000 2.411 234 F HA 0.356 4.884 4.527 0.003 0.000 0.355 234 F C -1.677 174.115 175.800 -0.013 0.000 1.117 234 F CA -2.369 55.620 58.000 -0.018 0.000 1.139 234 F CB 0.950 39.932 39.000 -0.030 0.000 1.120 234 F HN -0.178 nan 8.300 nan 0.000 0.493 235 P HA 0.182 nan 4.420 nan 0.000 0.282 235 P C -0.393 176.761 177.300 -0.244 0.000 1.373 235 P CA 0.253 62.951 63.100 -0.670 0.000 1.001 235 P CB 0.425 31.557 31.700 -0.946 0.000 1.489 236 N N 0.251 118.854 118.700 -0.161 0.000 2.270 236 N HA 0.147 4.890 4.740 0.004 0.000 0.198 236 N C 0.861 176.366 175.510 -0.008 0.000 1.117 236 N CA 0.349 53.351 53.050 -0.080 0.000 0.845 236 N CB 1.038 39.478 38.487 -0.078 0.000 0.980 236 N HN 0.192 nan 8.380 nan 0.000 0.486 237 G N -0.300 108.512 108.800 0.021 0.000 2.569 237 G HA2 0.590 4.553 3.960 0.004 0.000 0.300 237 G HA3 0.590 4.553 3.960 0.004 0.000 0.300 237 G C -1.073 173.889 174.900 0.103 0.000 1.269 237 G CA -0.205 44.943 45.100 0.080 0.000 0.959 237 G HN -0.155 nan 8.290 nan 0.000 0.478 238 Q N 0.052 119.943 119.800 0.153 0.000 2.268 238 Q HA 0.420 4.762 4.340 0.004 0.000 0.266 238 Q C -0.746 175.340 176.000 0.143 0.000 1.006 238 Q CA -0.619 55.279 55.803 0.159 0.000 0.824 238 Q CB 1.998 30.863 28.738 0.211 0.000 1.306 238 Q HN 0.804 nan 8.270 nan 0.000 0.424 239 S N 0.141 115.892 115.700 0.084 0.000 2.489 239 S HA 0.771 5.244 4.470 0.004 0.000 0.291 239 S C -0.343 174.276 174.600 0.033 0.000 1.151 239 S CA -0.723 57.498 58.200 0.035 0.000 1.082 239 S CB 1.894 65.108 63.200 0.023 0.000 1.019 239 S HN 0.360 nan 8.310 nan 0.000 0.492 240 V N 3.657 123.564 119.914 -0.012 0.000 2.577 240 V HA 0.664 4.787 4.120 0.004 0.000 0.294 240 V C 0.623 176.692 176.094 -0.041 0.000 1.052 240 V CA 0.864 63.163 62.300 -0.002 0.000 0.891 240 V CB 0.557 32.407 31.823 0.046 0.000 1.017 240 V HN 1.900 nan 8.190 nan 0.000 0.436 241 G N 6.084 114.871 108.800 -0.022 0.000 2.556 241 G HA2 -0.271 3.691 3.960 0.004 0.000 0.283 241 G HA3 -0.271 3.691 3.960 0.004 0.000 0.283 241 G C 0.369 175.251 174.900 -0.030 0.000 1.177 241 G CA 0.736 45.820 45.100 -0.028 0.000 0.978 241 G HN 0.908 nan 8.290 nan 0.000 0.554 242 E N 0.800 120.975 120.200 -0.042 0.000 2.463 242 E HA 0.180 4.532 4.350 0.004 0.000 0.193 242 E C 0.931 177.495 176.600 -0.059 0.000 1.041 242 E CA 0.133 56.514 56.400 -0.033 0.000 0.879 242 E CB 0.384 30.069 29.700 -0.025 0.000 0.997 242 E HN 0.430 nan 8.360 nan 0.000 0.478 243 K N 1.490 121.822 120.400 -0.114 0.000 2.110 243 K HA 0.425 4.747 4.320 0.004 0.000 0.263 243 K C -0.884 175.581 176.600 -0.226 0.000 0.975 243 K CA -0.372 55.790 56.287 -0.208 0.000 0.895 243 K CB 0.923 33.216 32.500 -0.345 0.000 1.060 243 K HN -0.087 nan 8.250 nan 0.000 0.448 244 I N 4.229 124.673 120.570 -0.211 0.000 2.447 244 I HA 0.285 4.457 4.170 0.004 0.000 0.287 244 I C -1.125 174.932 176.117 -0.101 0.000 1.023 244 I CA -0.855 60.387 61.300 -0.096 0.000 1.083 244 I CB 1.232 39.270 38.000 0.063 0.000 1.245 244 I HN 0.499 nan 8.210 nan 0.000 0.434 245 F N 5.241 125.243 119.950 0.087 0.000 2.421 245 F HA 0.565 5.093 4.527 0.002 0.000 0.337 245 F C 0.221 176.078 175.800 0.095 0.000 1.105 245 F CA -0.671 57.366 58.000 0.062 0.000 1.049 245 F CB 1.474 40.485 39.000 0.019 0.000 1.139 245 F HN 0.267 nan 8.300 nan 0.000 0.479 246 K N 1.239 121.835 120.400 0.326 0.000 2.535 246 K HA 0.385 4.707 4.320 0.004 0.000 0.250 246 K C -0.980 175.693 176.600 0.121 0.000 0.948 246 K CA -0.485 55.929 56.287 0.212 0.000 0.796 246 K CB 1.874 34.520 32.500 0.243 0.000 1.216 246 K HN 0.666 nan 8.250 nan 0.000 0.432 247 T N 1.917 116.485 114.554 0.024 0.000 2.909 247 T HA 0.470 4.823 4.350 0.004 0.000 0.286 247 T C 0.920 175.536 174.700 -0.140 0.000 1.002 247 T CA 0.017 62.075 62.100 -0.071 0.000 1.074 247 T CB 1.294 70.105 68.868 -0.095 0.000 0.984 247 T HN 0.658 nan 8.240 nan 0.000 0.495 248 A N 2.389 125.024 122.820 -0.308 0.000 2.123 248 A HA 0.437 4.759 4.320 0.004 0.000 0.214 248 A C 1.869 179.139 177.584 -0.523 0.000 1.152 248 A CA 0.984 52.709 52.037 -0.520 0.000 0.728 248 A CB -0.897 17.447 19.000 -1.093 0.000 0.814 248 A HN 1.851 nan 8.150 nan 0.000 0.464 249 G N -1.965 106.610 108.800 -0.375 0.000 2.176 249 G HA2 -0.247 3.716 3.960 0.004 0.000 0.253 249 G HA3 -0.247 3.716 3.960 0.004 0.000 0.253 249 G C 0.078 174.942 174.900 -0.062 0.000 0.979 249 G CA 0.561 45.560 45.100 -0.169 0.000 0.641 249 G HN 1.319 nan 8.290 nan 0.000 0.530 250 F N -0.802 119.153 119.950 0.008 0.000 2.664 250 F HA 0.869 5.399 4.527 0.005 0.000 0.329 250 F C 0.049 175.858 175.800 0.014 0.000 1.090 250 F CA -1.705 56.300 58.000 0.009 0.000 0.978 250 F CB 1.037 40.044 39.000 0.012 0.000 1.378 250 F HN 0.587 nan 8.300 nan 0.000 0.495 251 V N -0.504 119.624 119.914 0.357 0.000 2.732 251 V HA 0.858 4.981 4.120 0.004 0.000 0.310 251 V C -0.826 175.446 176.094 0.296 0.000 1.053 251 V CA -0.776 61.664 62.300 0.234 0.000 0.957 251 V CB 1.639 33.529 31.823 0.112 0.000 1.018 251 V HN 0.880 nan 8.190 nan 0.000 0.452 252 K N 2.386 122.942 120.400 0.260 0.000 2.575 252 K HA 0.553 4.876 4.320 0.004 0.000 0.279 252 K C -3.130 173.654 176.600 0.306 0.000 0.969 252 K CA -1.629 54.804 56.287 0.244 0.000 0.868 252 K CB 2.442 35.095 32.500 0.255 0.000 1.457 252 K HN 0.449 nan 8.250 nan 0.000 0.426 253 P HA 0.128 nan 4.420 nan 0.000 0.272 253 P C 0.631 178.068 177.300 0.228 0.000 1.240 253 P CA -0.366 62.923 63.100 0.315 0.000 0.791 253 P CB 0.344 32.153 31.700 0.182 0.000 0.978 254 F N 1.305 121.154 119.950 -0.168 0.000 2.065 254 F HA -0.278 4.251 4.527 0.003 0.000 0.298 254 F C 2.033 177.696 175.800 -0.228 0.000 1.112 254 F CA 2.445 60.110 58.000 -0.558 0.000 1.212 254 F CB -1.124 37.332 39.000 -0.906 0.000 0.975 254 F HN 0.201 nan 8.300 nan 0.000 0.476 255 T N -0.129 114.406 114.554 -0.032 0.000 2.720 255 T HA -0.227 4.126 4.350 0.004 0.000 0.268 255 T C 1.629 176.243 174.700 -0.143 0.000 1.037 255 T CA 1.898 63.941 62.100 -0.094 0.000 1.144 255 T CB -0.352 68.537 68.868 0.035 0.000 0.864 255 T HN 0.280 nan 8.240 nan 0.000 0.444 256 E N 0.970 121.134 120.200 -0.060 0.000 2.106 256 E HA 0.077 4.430 4.350 0.004 0.000 0.192 256 E C 2.382 178.959 176.600 -0.039 0.000 0.984 256 E CA 0.972 57.358 56.400 -0.023 0.000 0.806 256 E CB -0.359 29.362 29.700 0.034 0.000 0.750 256 E HN 0.487 nan 8.360 nan 0.000 0.458 257 A N 0.648 123.424 122.820 -0.073 0.000 1.898 257 A HA -0.259 4.064 4.320 0.004 0.000 0.216 257 A C 2.154 179.618 177.584 -0.199 0.000 1.181 257 A CA 1.647 53.642 52.037 -0.069 0.000 0.620 257 A CB -0.510 18.480 19.000 -0.016 0.000 0.819 257 A HN 0.263 nan 8.150 nan 0.000 0.442 258 Q N -0.969 118.579 119.800 -0.420 0.000 2.084 258 Q HA -0.174 4.169 4.340 0.004 0.000 0.202 258 Q C 1.965 177.839 176.000 -0.211 0.000 0.978 258 Q CA 1.637 57.181 55.803 -0.431 0.000 0.844 258 Q CB -0.210 28.113 28.738 -0.692 0.000 0.898 258 Q HN 0.513 nan 8.270 nan 0.000 0.426 259 L N 0.535 121.667 121.223 -0.153 0.000 2.056 259 L HA -0.138 4.205 4.340 0.004 0.000 0.207 259 L C 2.035 178.886 176.870 -0.031 0.000 1.078 259 L CA 1.464 56.261 54.840 -0.071 0.000 0.749 259 L CB -0.437 41.595 42.059 -0.044 0.000 0.901 259 L HN 0.298 nan 8.230 nan 0.000 0.433 260 L N -1.696 119.519 121.223 -0.013 0.000 2.012 260 L HA -0.307 4.035 4.340 0.004 0.000 0.210 260 L C 2.579 179.468 176.870 0.031 0.000 1.073 260 L CA 1.589 56.453 54.840 0.040 0.000 0.748 260 L CB -0.703 41.411 42.059 0.091 0.000 0.891 260 L HN 0.384 nan 8.230 nan 0.000 0.431 261 c N -0.742 117.842 118.600 -0.027 0.000 2.446 261 c HA -0.146 4.427 4.570 0.004 0.000 0.277 261 c C 3.090 177.154 174.090 -0.044 0.000 1.275 261 c CA 1.375 57.667 56.329 -0.062 0.000 1.727 261 c CB -1.087 41.333 42.510 -0.151 0.000 2.010 261 c HN 0.677 nan 8.230 nan 0.000 0.486 262 T N -0.645 113.881 114.554 -0.047 0.000 2.777 262 T HA -0.212 4.141 4.350 0.004 0.000 0.266 262 T C 1.622 176.333 174.700 0.018 0.000 1.040 262 T CA 1.394 63.480 62.100 -0.024 0.000 1.141 262 T CB -0.526 68.321 68.868 -0.034 0.000 0.868 262 T HN 0.641 nan 8.240 nan 0.000 0.444 263 Q N 0.969 120.784 119.800 0.025 0.000 2.226 263 Q HA 0.142 4.484 4.340 0.004 0.000 0.204 263 Q C 2.455 178.499 176.000 0.074 0.000 0.975 263 Q CA 1.216 57.044 55.803 0.041 0.000 0.866 263 Q CB -0.327 28.433 28.738 0.037 0.000 0.915 263 Q HN 0.758 nan 8.270 nan 0.000 0.440 264 A N -0.115 122.775 122.820 0.116 0.000 2.238 264 A HA 0.289 4.612 4.320 0.004 0.000 0.208 264 A C 1.417 179.162 177.584 0.268 0.000 1.177 264 A CA 0.754 52.909 52.037 0.198 0.000 0.804 264 A CB -0.183 19.005 19.000 0.313 0.000 0.823 264 A HN 0.441 nan 8.150 nan 0.000 0.482 265 G N -2.596 106.311 108.800 0.179 0.000 2.141 265 G HA2 0.037 4.000 3.960 0.004 0.000 0.242 265 G HA3 0.037 4.000 3.960 0.004 0.000 0.242 265 G C 0.663 175.672 174.900 0.182 0.000 0.982 265 G CA 0.391 45.591 45.100 0.167 0.000 0.662 265 G HN 1.457 nan 8.290 nan 0.000 0.527 266 G N -1.001 107.841 108.800 0.070 0.000 3.247 266 G HA2 0.899 4.861 3.960 0.004 0.000 0.199 266 G HA3 0.899 4.861 3.960 0.004 0.000 0.199 266 G C -0.449 174.319 174.900 -0.220 0.000 1.172 266 G CA 0.475 45.441 45.100 -0.222 0.000 0.844 266 G HN 1.292 nan 8.290 nan 0.000 0.619 267 Q N -1.426 118.184 119.800 -0.317 0.000 2.590 267 Q HA 0.580 4.923 4.340 0.004 0.000 0.295 267 Q C -1.280 174.607 176.000 -0.189 0.000 0.973 267 Q CA -0.930 54.760 55.803 -0.188 0.000 0.768 267 Q CB 1.419 30.093 28.738 -0.106 0.000 1.479 267 Q HN 0.415 nan 8.270 nan 0.000 0.419 268 L N 1.483 122.634 121.223 -0.120 0.000 2.483 268 L HA 0.320 4.663 4.340 0.004 0.000 0.275 268 L C 0.453 177.322 176.870 -0.002 0.000 1.220 268 L CA 0.006 54.800 54.840 -0.076 0.000 0.833 268 L CB 0.484 42.501 42.059 -0.071 0.000 1.102 268 L HN 0.895 nan 8.230 nan 0.000 0.490 269 A N 2.384 125.229 122.820 0.040 0.000 2.580 269 A HA 0.142 4.465 4.320 0.004 0.000 0.244 269 A C 0.272 177.933 177.584 0.129 0.000 1.045 269 A CA 0.262 52.396 52.037 0.162 0.000 0.761 269 A CB -0.187 18.781 19.000 -0.053 0.000 0.962 269 A HN 0.639 nan 8.150 nan 0.000 0.512 270 S N 5.263 121.107 115.700 0.240 0.000 2.112 270 S HA 0.351 4.824 4.470 0.004 0.000 0.151 270 S C -2.792 171.968 174.600 0.267 0.000 1.723 270 S CA -0.858 57.466 58.200 0.206 0.000 1.263 270 S CB 0.728 64.022 63.200 0.156 0.000 1.194 270 S HN 0.697 nan 8.310 nan 0.000 0.419 271 P HA 0.165 nan 4.420 nan 0.000 0.266 271 P C -0.106 177.400 177.300 0.344 0.000 1.215 271 P CA -0.074 63.231 63.100 0.342 0.000 0.763 271 P CB 0.599 32.505 31.700 0.344 0.000 0.806 272 R N 1.224 121.811 120.500 0.145 0.000 2.432 272 R HA 0.205 4.548 4.340 0.004 0.000 0.260 272 R C 0.644 176.878 176.300 -0.111 0.000 0.935 272 R CA 0.040 56.214 56.100 0.123 0.000 1.080 272 R CB 0.358 30.675 30.300 0.029 0.000 1.155 272 R HN 0.636 nan 8.270 nan 0.000 0.531 273 S N -2.381 113.022 115.700 -0.495 0.000 2.615 273 S HA 0.473 4.945 4.470 0.004 0.000 0.269 273 S C 0.472 174.466 174.600 -1.009 0.000 1.161 273 S CA -0.421 57.344 58.200 -0.725 0.000 0.817 273 S CB 1.421 64.462 63.200 -0.264 0.000 1.131 273 S HN -0.042 nan 8.310 nan 0.000 0.467 274 A N 1.014 123.439 122.820 -0.658 0.000 1.933 274 A HA 0.294 4.616 4.320 0.004 0.000 0.218 274 A C 2.290 179.787 177.584 -0.144 0.000 1.175 274 A CA 2.053 53.918 52.037 -0.287 0.000 0.628 274 A CB -1.595 17.380 19.000 -0.042 0.000 0.814 274 A HN 1.587 nan 8.150 nan 0.000 0.444 275 A N -0.140 122.607 122.820 -0.121 0.000 1.873 275 A HA -0.161 4.162 4.320 0.004 0.000 0.215 275 A C 1.945 179.532 177.584 0.005 0.000 1.186 275 A CA 1.557 53.570 52.037 -0.039 0.000 0.616 275 A CB -0.499 18.482 19.000 -0.031 0.000 0.823 275 A HN 0.618 nan 8.150 nan 0.000 0.442 276 E N -0.589 119.605 120.200 -0.009 0.000 2.072 276 E HA -0.211 4.142 4.350 0.004 0.000 0.191 276 E C 1.940 178.646 176.600 0.176 0.000 0.985 276 E CA 1.245 57.736 56.400 0.152 0.000 0.801 276 E CB -0.250 29.534 29.700 0.140 0.000 0.750 276 E HN 0.682 nan 8.360 nan 0.000 0.452 277 N N 0.674 119.405 118.700 0.050 0.000 2.166 277 N HA -0.145 4.597 4.740 0.004 0.000 0.186 277 N C 1.676 177.224 175.510 0.062 0.000 1.019 277 N CA 1.389 54.504 53.050 0.109 0.000 0.856 277 N CB -0.045 38.577 38.487 0.224 0.000 0.993 277 N HN 0.137 nan 8.380 nan 0.000 0.426 278 A N 0.171 123.021 122.820 0.051 0.000 1.933 278 A HA 0.039 4.362 4.320 0.004 0.000 0.218 278 A C 2.288 179.897 177.584 0.041 0.000 1.175 278 A CA 1.760 53.823 52.037 0.043 0.000 0.628 278 A CB -1.113 17.909 19.000 0.036 0.000 0.814 278 A HN 0.416 nan 8.150 nan 0.000 0.444 279 A N -0.417 122.450 122.820 0.077 0.000 1.873 279 A HA -0.009 4.314 4.320 0.004 0.000 0.215 279 A C 2.126 179.721 177.584 0.018 0.000 1.186 279 A CA 1.695 53.800 52.037 0.115 0.000 0.616 279 A CB -0.644 18.510 19.000 0.256 0.000 0.823 279 A HN 0.750 nan 8.150 nan 0.000 0.442 280 L N -0.055 121.059 121.223 -0.182 0.000 2.046 280 L HA -0.195 4.147 4.340 0.004 0.000 0.208 280 L C 2.441 179.178 176.870 -0.222 0.000 1.077 280 L CA 2.641 57.172 54.840 -0.515 0.000 0.747 280 L CB -0.797 40.763 42.059 -0.832 0.000 0.896 280 L HN 0.602 nan 8.230 nan 0.000 0.432 281 Q N -0.969 118.771 119.800 -0.100 0.000 2.181 281 Q HA -0.276 4.067 4.340 0.004 0.000 0.205 281 Q C 2.179 178.166 176.000 -0.022 0.000 0.980 281 Q CA 1.943 57.726 55.803 -0.033 0.000 0.862 281 Q CB -0.095 28.654 28.738 0.019 0.000 0.905 281 Q HN 0.697 nan 8.270 nan 0.000 0.429 282 Q N -0.060 119.732 119.800 -0.014 0.000 2.096 282 Q HA -0.179 4.163 4.340 0.004 0.000 0.204 282 Q C 2.203 178.197 176.000 -0.010 0.000 0.982 282 Q CA 1.480 57.285 55.803 0.004 0.000 0.850 282 Q CB -0.074 28.680 28.738 0.026 0.000 0.901 282 Q HN 0.443 nan 8.270 nan 0.000 0.422 283 L N -0.316 120.887 121.223 -0.033 0.000 2.093 283 L HA -0.152 4.191 4.340 0.004 0.000 0.208 283 L C 2.335 179.174 176.870 -0.050 0.000 1.085 283 L CA 0.598 55.412 54.840 -0.043 0.000 0.755 283 L CB -0.359 41.664 42.059 -0.060 0.000 0.904 283 L HN 0.093 nan 8.230 nan 0.000 0.435 284 V N -0.753 119.125 119.914 -0.060 0.000 2.343 284 V HA -0.231 3.891 4.120 0.004 0.000 0.247 284 V C 2.409 178.493 176.094 -0.016 0.000 1.051 284 V CA 1.366 63.639 62.300 -0.044 0.000 1.036 284 V CB -0.153 31.644 31.823 -0.042 0.000 0.654 284 V HN 0.184 nan 8.190 nan 0.000 0.451 285 V N 0.227 120.137 119.914 -0.007 0.000 2.358 285 V HA -0.236 3.887 4.120 0.004 0.000 0.246 285 V C 2.702 178.795 176.094 -0.002 0.000 1.047 285 V CA 1.985 64.287 62.300 0.004 0.000 1.035 285 V CB -1.012 30.818 31.823 0.011 0.000 0.658 285 V HN 0.558 nan 8.190 nan 0.000 0.452 286 A N -0.530 122.286 122.820 -0.008 0.000 1.902 286 A HA -0.189 4.134 4.320 0.004 0.000 0.217 286 A C 2.188 179.761 177.584 -0.019 0.000 1.181 286 A CA 1.602 53.633 52.037 -0.011 0.000 0.623 286 A CB -0.316 18.673 19.000 -0.018 0.000 0.818 286 A HN 0.409 nan 8.150 nan 0.000 0.443 287 K N -1.168 119.217 120.400 -0.025 0.000 2.400 287 K HA 0.002 4.324 4.320 0.004 0.000 0.194 287 K C 0.379 176.970 176.600 -0.014 0.000 1.033 287 K CA 0.516 56.788 56.287 -0.025 0.000 1.021 287 K CB -0.325 32.153 32.500 -0.037 0.000 0.808 287 K HN 0.517 nan 8.250 nan 0.000 0.505 288 N N 2.076 120.770 118.700 -0.009 0.000 2.740 288 N HA -0.170 4.572 4.740 0.004 0.000 0.248 288 N C -1.417 174.093 175.510 -0.001 0.000 1.062 288 N CA 0.637 53.686 53.050 -0.002 0.000 0.704 288 N CB -0.596 37.890 38.487 -0.002 0.000 0.968 288 N HN 0.145 nan 8.380 nan 0.000 0.547 289 E N -0.600 119.596 120.200 -0.006 0.000 2.274 289 E HA 0.492 4.845 4.350 0.004 0.000 0.269 289 E C -0.429 176.159 176.600 -0.021 0.000 0.891 289 E CA -0.447 55.947 56.400 -0.011 0.000 0.784 289 E CB 1.379 31.067 29.700 -0.020 0.000 1.225 289 E HN 0.380 nan 8.360 nan 0.000 0.412 290 A N 2.167 124.985 122.820 -0.003 0.000 2.498 290 A HA 0.513 4.835 4.320 0.004 0.000 0.239 290 A C 0.083 177.584 177.584 -0.138 0.000 1.068 290 A CA 0.425 52.448 52.037 -0.023 0.000 0.766 290 A CB 0.324 19.355 19.000 0.053 0.000 1.003 290 A HN 0.578 nan 8.150 nan 0.000 0.497 291 A N 1.383 124.099 122.820 -0.172 0.000 2.354 291 A HA 0.775 5.097 4.320 0.004 0.000 0.321 291 A C -0.697 176.761 177.584 -0.209 0.000 1.125 291 A CA -0.547 51.377 52.037 -0.188 0.000 0.799 291 A CB 0.534 19.451 19.000 -0.139 0.000 1.293 291 A HN 0.655 nan 8.150 nan 0.000 0.452 292 F N 0.550 120.457 119.950 -0.073 0.000 2.375 292 F HA 0.505 5.035 4.527 0.004 0.000 0.333 292 F C 0.535 176.276 175.800 -0.099 0.000 1.104 292 F CA -0.336 57.640 58.000 -0.039 0.000 1.149 292 F CB 0.916 39.979 39.000 0.104 0.000 1.190 292 F HN 0.353 nan 8.300 nan 0.000 0.533 293 L N 1.379 122.671 121.223 0.116 0.000 2.376 293 L HA 0.327 4.669 4.340 0.004 0.000 0.267 293 L C 1.269 178.208 176.870 0.115 0.000 1.035 293 L CA -0.434 54.367 54.840 -0.064 0.000 0.800 293 L CB 1.465 43.286 42.059 -0.397 0.000 1.290 293 L HN 0.694 nan 8.230 nan 0.000 0.462 294 S N -0.450 115.307 115.700 0.094 0.000 2.436 294 S HA 0.036 4.508 4.470 0.004 0.000 0.228 294 S C 0.677 175.421 174.600 0.239 0.000 1.014 294 S CA 0.042 58.359 58.200 0.194 0.000 0.950 294 S CB -0.153 63.133 63.200 0.142 0.000 0.784 294 S HN 0.429 nan 8.310 nan 0.000 0.504 295 M N 3.048 122.714 119.600 0.111 0.000 2.238 295 M HA 0.411 4.893 4.480 0.004 0.000 0.347 295 M C 0.398 176.780 176.300 0.136 0.000 1.173 295 M CA 0.387 55.739 55.300 0.087 0.000 1.147 295 M CB 0.901 33.487 32.600 -0.023 0.000 1.547 295 M HN 0.415 nan 8.290 nan 0.000 0.455 296 T N -2.314 112.313 114.554 0.123 0.000 2.864 296 T HA 0.637 4.990 4.350 0.004 0.000 0.299 296 T C -0.855 173.696 174.700 -0.248 0.000 1.166 296 T CA -0.939 61.157 62.100 -0.005 0.000 1.007 296 T CB 1.664 70.400 68.868 -0.220 0.000 1.219 296 T HN 0.747 nan 8.240 nan 0.000 0.506 297 D N 0.058 120.088 120.400 -0.617 0.000 2.788 297 D HA 0.253 4.895 4.640 0.004 0.000 0.289 297 D C 0.842 176.902 176.300 -0.400 0.000 1.340 297 D CA -0.500 53.063 54.000 -0.729 0.000 0.831 297 D CB 0.094 40.051 40.800 -1.404 0.000 1.103 297 D HN 0.345 nan 8.370 nan 0.000 0.476 298 S N 0.516 116.056 115.700 -0.266 0.000 2.383 298 S HA -0.144 4.329 4.470 0.004 0.000 0.227 298 S C 1.696 176.217 174.600 -0.132 0.000 1.026 298 S CA 1.092 59.186 58.200 -0.176 0.000 0.981 298 S CB 0.139 63.257 63.200 -0.137 0.000 0.818 298 S HN 0.456 nan 8.310 nan 0.000 0.472 299 K N 0.806 121.134 120.400 -0.120 0.000 2.031 299 K HA -0.005 4.317 4.320 0.004 0.000 0.205 299 K C -0.296 176.250 176.600 -0.090 0.000 1.049 299 K CA 1.096 57.333 56.287 -0.084 0.000 0.939 299 K CB 0.148 32.612 32.500 -0.061 0.000 0.717 299 K HN 0.140 nan 8.250 nan 0.000 0.438 300 T N 1.515 115.997 114.554 -0.120 0.000 2.930 300 T HA 0.102 4.454 4.350 0.004 0.000 0.313 300 T C -1.594 173.008 174.700 -0.163 0.000 1.019 300 T CA -0.676 61.358 62.100 -0.111 0.000 1.004 300 T CB 1.454 70.272 68.868 -0.082 0.000 0.987 300 T HN 0.160 nan 8.240 nan 0.000 0.456 301 E N 1.909 122.019 120.200 -0.151 0.000 2.608 301 E HA 0.302 4.655 4.350 0.004 0.000 0.259 301 E C 1.419 177.917 176.600 -0.170 0.000 0.951 301 E CA 1.792 58.085 56.400 -0.179 0.000 0.945 301 E CB -0.284 29.345 29.700 -0.118 0.000 0.916 301 E HN 0.899 nan 8.360 nan 0.000 0.477 302 G N 4.299 112.960 108.800 -0.231 0.000 2.241 302 G HA2 -0.326 3.637 3.960 0.004 0.000 0.244 302 G HA3 -0.326 3.637 3.960 0.004 0.000 0.244 302 G C 0.258 175.102 174.900 -0.093 0.000 0.998 302 G CA 0.376 45.401 45.100 -0.125 0.000 0.621 302 G HN 0.606 nan 8.290 nan 0.000 0.519 303 K N 0.747 121.036 120.400 -0.185 0.000 2.354 303 K HA 0.605 4.928 4.320 0.004 0.000 0.257 303 K C -0.687 175.807 176.600 -0.177 0.000 1.062 303 K CA -0.861 55.373 56.287 -0.087 0.000 0.971 303 K CB -0.056 32.407 32.500 -0.062 0.000 1.305 303 K HN 0.010 nan 8.250 nan 0.000 0.449 304 F N 2.192 122.164 119.950 0.036 0.000 2.412 304 F HA 0.173 4.703 4.527 0.006 0.000 0.348 304 F C 1.085 176.844 175.800 -0.069 0.000 1.102 304 F CA 0.334 58.349 58.000 0.025 0.000 1.196 304 F CB 1.454 40.550 39.000 0.160 0.000 1.144 304 F HN 0.452 nan 8.300 nan 0.000 0.541 305 T N -0.105 114.459 114.554 0.016 0.000 2.896 305 T HA 0.554 4.907 4.350 0.004 0.000 0.297 305 T C -0.903 173.733 174.700 -0.107 0.000 1.108 305 T CA -0.927 61.117 62.100 -0.093 0.000 1.004 305 T CB 0.982 69.844 68.868 -0.012 0.000 1.159 305 T HN 0.236 nan 8.240 nan 0.000 0.499 306 Y N 1.169 121.534 120.300 0.109 0.000 2.281 306 Y HA 0.328 4.880 4.550 0.003 0.000 0.337 306 Y C -1.283 174.660 175.900 0.071 0.000 1.304 306 Y CA -1.833 56.320 58.100 0.088 0.000 1.465 306 Y CB -0.150 38.356 38.460 0.076 0.000 1.350 306 Y HN 0.442 nan 8.280 nan 0.000 0.575 307 P HA -0.190 nan 4.420 nan 0.000 0.218 307 P C 1.189 178.558 177.300 0.114 0.000 1.146 307 P CA 2.329 65.514 63.100 0.141 0.000 0.820 307 P CB -0.161 31.602 31.700 0.105 0.000 0.778 308 T N -5.537 109.100 114.554 0.137 0.000 3.160 308 T HA 0.255 4.607 4.350 0.004 0.000 0.257 308 T C 1.587 176.348 174.700 0.101 0.000 1.147 308 T CA 0.640 62.801 62.100 0.101 0.000 1.064 308 T CB -0.945 67.977 68.868 0.090 0.000 0.949 308 T HN 0.258 nan 8.240 nan 0.000 0.526 309 G N 1.026 109.895 108.800 0.114 0.000 2.199 309 G HA2 -0.276 3.686 3.960 0.004 0.000 0.254 309 G HA3 -0.276 3.686 3.960 0.004 0.000 0.254 309 G C -0.137 174.825 174.900 0.103 0.000 0.982 309 G CA 0.215 45.364 45.100 0.082 0.000 0.632 309 G HN 0.864 nan 8.290 nan 0.000 0.529 310 E N 1.141 121.445 120.200 0.174 0.000 2.373 310 E HA 0.485 4.837 4.350 0.004 0.000 0.267 310 E C 0.314 177.038 176.600 0.206 0.000 1.032 310 E CA -0.001 56.530 56.400 0.218 0.000 0.889 310 E CB 0.388 30.265 29.700 0.294 0.000 0.984 310 E HN 0.155 nan 8.360 nan 0.000 0.425 311 S N 3.040 118.831 115.700 0.152 0.000 2.592 311 S HA 0.184 4.656 4.470 0.004 0.000 0.271 311 S C 0.222 174.884 174.600 0.104 0.000 1.326 311 S CA -0.659 57.591 58.200 0.084 0.000 1.024 311 S CB 0.414 63.669 63.200 0.091 0.000 0.921 311 S HN 0.394 nan 8.310 nan 0.000 0.527 312 L N 2.682 123.883 121.223 -0.038 0.000 2.543 312 L HA 0.029 4.372 4.340 0.004 0.000 0.285 312 L C 1.298 178.314 176.870 0.244 0.000 1.236 312 L CA -0.173 54.670 54.840 0.005 0.000 0.871 312 L CB 0.070 42.155 42.059 0.042 0.000 1.121 312 L HN 0.630 nan 8.230 nan 0.000 0.501 313 V N 0.354 120.512 119.914 0.407 0.000 3.528 313 V HA 0.247 4.370 4.120 0.004 0.000 0.294 313 V C -0.234 176.044 176.094 0.308 0.000 1.404 313 V CA -0.149 62.332 62.300 0.302 0.000 1.065 313 V CB -0.413 31.574 31.823 0.274 0.000 0.904 313 V HN 0.716 nan 8.190 nan 0.000 0.435 314 Y N 0.657 121.058 120.300 0.168 0.000 2.565 314 Y HA 0.674 5.226 4.550 0.002 0.000 0.330 314 Y C -0.915 174.952 175.900 -0.055 0.000 1.150 314 Y CA -0.051 58.082 58.100 0.054 0.000 1.055 314 Y CB 1.730 40.240 38.460 0.083 0.000 1.337 314 Y HN 0.248 nan 8.280 nan 0.000 0.457 315 S N 3.259 118.175 115.700 -1.306 0.000 2.570 315 S HA 0.519 4.992 4.470 0.004 0.000 0.270 315 S C -1.719 171.640 174.600 -2.068 0.000 1.149 315 S CA -0.860 56.306 58.200 -1.722 0.000 0.837 315 S CB 1.891 64.561 63.200 -0.883 0.000 1.124 315 S HN 0.728 nan 8.310 nan 0.000 0.465 316 N N 0.415 117.589 118.700 -2.542 0.000 2.646 316 N HA 0.308 5.050 4.740 0.004 0.000 0.296 316 N C -1.755 173.115 175.510 -1.066 0.000 1.886 316 N CA -0.494 51.631 53.050 -1.543 0.000 0.855 316 N CB 0.104 37.806 38.487 -1.310 0.000 1.336 316 N HN 0.726 nan 8.380 nan 0.000 0.496 317 W N 1.669 122.613 121.300 -0.593 0.000 2.223 317 W HA 0.404 5.066 4.660 0.005 0.000 0.334 317 W C 1.136 177.576 176.519 -0.131 0.000 1.334 317 W CA -0.710 56.495 57.345 -0.234 0.000 1.246 317 W CB 0.515 29.874 29.460 -0.168 0.000 1.184 317 W HN 0.184 nan 8.180 nan 0.000 0.563 318 A N 5.109 128.087 122.820 0.265 0.000 2.366 318 A HA 0.374 4.697 4.320 0.004 0.000 0.249 318 A C -2.176 175.498 177.584 0.150 0.000 1.084 318 A CA -1.336 50.820 52.037 0.199 0.000 0.794 318 A CB -0.467 18.712 19.000 0.299 0.000 1.034 318 A HN 0.414 nan 8.150 nan 0.000 0.491 319 P HA 0.236 nan 4.420 nan 0.000 0.262 319 P C 0.941 178.270 177.300 0.048 0.000 1.182 319 P CA 1.937 65.069 63.100 0.055 0.000 0.761 319 P CB 0.494 32.217 31.700 0.037 0.000 0.795 320 G N 1.231 110.040 108.800 0.014 0.000 2.176 320 G HA2 -0.180 3.783 3.960 0.004 0.000 0.253 320 G HA3 -0.180 3.783 3.960 0.004 0.000 0.253 320 G C 0.027 174.905 174.900 -0.038 0.000 0.979 320 G CA -0.245 44.850 45.100 -0.007 0.000 0.641 320 G HN 0.529 nan 8.290 nan 0.000 0.530 321 E N 0.877 121.053 120.200 -0.040 0.000 2.235 321 E HA 0.547 4.900 4.350 0.004 0.000 0.265 321 E C -2.582 173.705 176.600 -0.521 0.000 0.940 321 E CA -1.931 54.379 56.400 -0.151 0.000 0.819 321 E CB 2.108 31.852 29.700 0.074 0.000 1.206 321 E HN 0.220 nan 8.360 nan 0.000 0.409 322 P HA 0.176 nan 4.420 nan 0.000 0.284 322 P C -0.062 177.049 177.300 -0.314 0.000 1.253 322 P CA -0.329 62.330 63.100 -0.735 0.000 0.800 322 P CB 0.643 31.662 31.700 -1.135 0.000 0.961 323 N N 0.470 119.082 118.700 -0.146 0.000 2.171 323 N HA 0.002 4.745 4.740 0.004 0.000 0.212 323 N C -0.014 175.475 175.510 -0.035 0.000 1.184 323 N CA -0.253 52.750 53.050 -0.078 0.000 0.888 323 N CB -0.723 37.737 38.487 -0.045 0.000 1.038 323 N HN 0.247 nan 8.380 nan 0.000 0.517 324 D N 1.095 121.488 120.400 -0.010 0.000 2.704 324 D HA -0.230 4.412 4.640 0.004 0.000 0.232 324 D C -0.900 175.404 176.300 0.007 0.000 1.183 324 D CA 0.694 54.700 54.000 0.010 0.000 0.647 324 D CB -1.208 39.586 40.800 -0.010 0.000 1.013 324 D HN 0.421 nan 8.370 nan 0.000 0.415 325 D N -0.279 120.132 120.400 0.019 0.000 2.525 325 D HA 0.225 4.868 4.640 0.004 0.000 0.235 325 D C 1.653 177.964 176.300 0.018 0.000 1.137 325 D CA 1.601 55.613 54.000 0.019 0.000 0.868 325 D CB 0.325 41.144 40.800 0.033 0.000 1.180 325 D HN 0.623 nan 8.370 nan 0.000 0.465 326 G N 2.568 111.375 108.800 0.012 0.000 2.175 326 G HA2 -0.299 3.663 3.960 0.004 0.000 0.265 326 G HA3 -0.299 3.663 3.960 0.004 0.000 0.265 326 G C 0.993 175.895 174.900 0.004 0.000 0.979 326 G CA 0.580 45.686 45.100 0.010 0.000 0.663 326 G HN 1.396 nan 8.290 nan 0.000 0.533 327 G N -1.270 107.530 108.800 -0.000 0.000 2.198 327 G HA2 0.116 4.078 3.960 0.004 0.000 0.260 327 G HA3 0.116 4.078 3.960 0.004 0.000 0.260 327 G C 0.587 175.481 174.900 -0.010 0.000 1.025 327 G CA 1.514 46.609 45.100 -0.009 0.000 0.769 327 G HN 2.444 nan 8.290 nan 0.000 0.507 328 S N -1.502 114.198 115.700 -0.000 0.000 2.612 328 S HA 0.482 4.955 4.470 0.004 0.000 0.203 328 S C -0.531 174.077 174.600 0.013 0.000 0.965 328 S CA -0.431 57.769 58.200 -0.001 0.000 1.157 328 S CB 0.608 63.810 63.200 0.003 0.000 1.526 328 S HN 0.393 nan 8.310 nan 0.000 0.423 329 E N 1.068 121.282 120.200 0.023 0.000 2.255 329 E HA 0.305 4.657 4.350 0.004 0.000 0.245 329 E C -0.962 175.684 176.600 0.078 0.000 0.909 329 E CA -0.431 56.006 56.400 0.062 0.000 0.747 329 E CB 1.102 30.855 29.700 0.087 0.000 1.215 329 E HN 0.219 nan 8.360 nan 0.000 0.424 330 D N 0.898 121.309 120.400 0.018 0.000 2.433 330 D HA 0.106 4.748 4.640 0.004 0.000 0.211 330 D C 0.004 176.300 176.300 -0.007 0.000 1.114 330 D CA 0.114 54.088 54.000 -0.042 0.000 0.837 330 D CB 0.412 41.118 40.800 -0.157 0.000 0.984 330 D HN 0.241 nan 8.370 nan 0.000 0.505 331 c N -0.017 118.585 118.600 0.004 0.000 2.531 331 c HA 0.736 5.309 4.570 0.004 0.000 0.369 331 c C 0.027 174.208 174.090 0.152 0.000 1.258 331 c CA -0.661 55.607 56.329 -0.102 0.000 1.876 331 c CB 2.128 44.405 42.510 -0.389 0.000 2.256 331 c HN -0.086 nan 8.230 nan 0.000 0.510 332 V N 1.605 121.585 119.914 0.110 0.000 2.588 332 V HA 0.498 4.621 4.120 0.004 0.000 0.304 332 V C -0.450 175.643 176.094 -0.001 0.000 1.042 332 V CA -0.435 61.866 62.300 0.001 0.000 0.877 332 V CB 1.651 33.295 31.823 -0.297 0.000 0.996 332 V HN 0.988 nan 8.190 nan 0.000 0.425 333 E N 4.542 124.644 120.200 -0.163 0.000 2.227 333 E HA 0.751 5.103 4.350 0.004 0.000 0.268 333 E C -1.148 175.155 176.600 -0.496 0.000 0.907 333 E CA -0.823 55.388 56.400 -0.315 0.000 0.786 333 E CB 3.139 32.623 29.700 -0.360 0.000 1.191 333 E HN 0.641 nan 8.360 nan 0.000 0.411 334 I N 3.073 123.390 120.570 -0.423 0.000 2.378 334 I HA 0.361 4.534 4.170 0.004 0.000 0.291 334 I C -1.229 174.780 176.117 -0.180 0.000 0.992 334 I CA -0.940 60.170 61.300 -0.315 0.000 1.154 334 I CB 0.495 38.361 38.000 -0.222 0.000 1.315 334 I HN 0.510 nan 8.210 nan 0.000 0.448 335 F N 3.775 123.744 119.950 0.032 0.000 2.368 335 F HA 0.230 4.759 4.527 0.002 0.000 0.308 335 F C 2.116 177.920 175.800 0.007 0.000 1.198 335 F CA -0.439 57.568 58.000 0.011 0.000 1.130 335 F CB 0.454 39.472 39.000 0.031 0.000 1.300 335 F HN 0.586 nan 8.300 nan 0.000 0.537 336 T N -2.366 112.319 114.554 0.219 0.000 2.977 336 T HA -0.191 4.162 4.350 0.004 0.000 0.271 336 T C 1.030 175.788 174.700 0.097 0.000 1.105 336 T CA 1.294 63.456 62.100 0.103 0.000 1.116 336 T CB -0.686 68.215 68.868 0.053 0.000 0.878 336 T HN 0.563 nan 8.240 nan 0.000 0.509 337 N N 1.188 119.969 118.700 0.136 0.000 2.322 337 N HA 0.243 4.986 4.740 0.004 0.000 0.194 337 N C 1.538 177.122 175.510 0.123 0.000 1.126 337 N CA 0.505 53.618 53.050 0.106 0.000 0.845 337 N CB -0.406 38.133 38.487 0.088 0.000 0.976 337 N HN 0.586 nan 8.380 nan 0.000 0.475 338 G N -0.349 108.541 108.800 0.150 0.000 2.234 338 G HA2 -0.304 3.658 3.960 0.004 0.000 0.260 338 G HA3 -0.304 3.658 3.960 0.004 0.000 0.260 338 G C 0.008 175.022 174.900 0.191 0.000 0.987 338 G CA 0.388 45.577 45.100 0.148 0.000 0.625 338 G HN 0.389 nan 8.290 nan 0.000 0.532 339 K N -0.215 120.310 120.400 0.207 0.000 2.168 339 K HA 0.426 4.748 4.320 0.004 0.000 0.258 339 K C 0.067 176.815 176.600 0.248 0.000 1.010 339 K CA -0.352 56.039 56.287 0.173 0.000 0.929 339 K CB 0.526 33.162 32.500 0.226 0.000 0.998 339 K HN 0.246 nan 8.250 nan 0.000 0.479 340 W N 0.456 121.651 121.300 -0.175 0.000 2.578 340 W HA 0.363 5.027 4.660 0.006 0.000 0.346 340 W C 0.294 176.756 176.519 -0.095 0.000 1.075 340 W CA -0.817 56.333 57.345 -0.325 0.000 1.233 340 W CB 0.166 29.255 29.460 -0.618 0.000 1.358 340 W HN 0.518 nan 8.180 nan 0.000 0.574 341 N N 1.411 120.144 118.700 0.054 0.000 2.369 341 N HA 0.149 4.892 4.740 0.004 0.000 0.287 341 N C -1.511 174.109 175.510 0.183 0.000 1.067 341 N CA -0.479 52.668 53.050 0.161 0.000 0.888 341 N CB 1.262 39.748 38.487 -0.002 0.000 1.616 341 N HN 0.331 nan 8.380 nan 0.000 0.482 342 D N 1.462 122.004 120.400 0.236 0.000 2.345 342 D HA 0.371 5.014 4.640 0.004 0.000 0.247 342 D C -0.198 176.188 176.300 0.145 0.000 1.108 342 D CA 0.027 54.142 54.000 0.192 0.000 0.894 342 D CB 1.327 42.238 40.800 0.185 0.000 1.203 342 D HN 0.498 nan 8.370 nan 0.000 0.430 343 R N 0.444 121.040 120.500 0.158 0.000 2.774 343 R HA 0.642 4.984 4.340 0.004 0.000 0.272 343 R C -1.330 175.067 176.300 0.161 0.000 1.000 343 R CA -0.765 55.424 56.100 0.148 0.000 0.906 343 R CB 1.743 32.124 30.300 0.134 0.000 1.227 343 R HN 0.552 nan 8.270 nan 0.000 0.468 344 A N 1.558 124.460 122.820 0.135 0.000 2.520 344 A HA 0.100 4.422 4.320 0.004 0.000 0.245 344 A C 0.927 178.608 177.584 0.162 0.000 1.072 344 A CA -0.071 52.032 52.037 0.109 0.000 0.761 344 A CB -0.348 18.707 19.000 0.091 0.000 1.004 344 A HN 0.974 nan 8.150 nan 0.000 0.499 345 c N 2.338 120.966 118.600 0.047 0.000 2.422 345 c HA -0.044 4.528 4.570 0.004 0.000 0.286 345 c C 2.497 176.664 174.090 0.129 0.000 1.412 345 c CA 1.013 57.325 56.329 -0.029 0.000 1.786 345 c CB -1.447 40.941 42.510 -0.203 0.000 1.835 345 c HN 0.994 nan 8.230 nan 0.000 0.533 346 G N 0.093 108.977 108.800 0.140 0.000 2.650 346 G HA2 -0.008 3.955 3.960 0.004 0.000 0.214 346 G HA3 -0.008 3.955 3.960 0.004 0.000 0.214 346 G C 0.589 175.610 174.900 0.202 0.000 1.136 346 G CA 0.168 45.357 45.100 0.148 0.000 0.789 346 G HN 0.480 nan 8.290 nan 0.000 0.536 347 E N 0.663 121.025 120.200 0.269 0.000 2.392 347 E HA 0.229 4.582 4.350 0.004 0.000 0.259 347 E C -0.209 176.564 176.600 0.288 0.000 1.108 347 E CA 0.153 56.686 56.400 0.222 0.000 0.916 347 E CB 0.881 30.677 29.700 0.160 0.000 0.989 347 E HN 0.194 nan 8.360 nan 0.000 0.432 348 K N 2.238 122.726 120.400 0.146 0.000 2.213 348 K HA 0.398 4.720 4.320 0.004 0.000 0.270 348 K C 0.138 176.718 176.600 -0.033 0.000 1.002 348 K CA -0.627 55.745 56.287 0.142 0.000 0.868 348 K CB 1.250 33.817 32.500 0.111 0.000 1.093 348 K HN 0.111 nan 8.250 nan 0.000 0.454 349 R N 1.565 122.001 120.500 -0.107 0.000 2.836 349 R HA 0.347 4.689 4.340 0.004 0.000 0.269 349 R C -0.858 175.388 176.300 -0.089 0.000 1.010 349 R CA -1.365 54.550 56.100 -0.308 0.000 0.930 349 R CB 0.978 30.677 30.300 -1.001 0.000 1.218 349 R HN 0.440 nan 8.270 nan 0.000 0.473 350 L N 1.319 122.480 121.223 -0.103 0.000 2.525 350 L HA 0.034 4.377 4.340 0.004 0.000 0.278 350 L C -0.530 176.314 176.870 -0.044 0.000 1.218 350 L CA 0.424 55.227 54.840 -0.061 0.000 0.878 350 L CB 0.533 42.543 42.059 -0.082 0.000 1.127 350 L HN 0.261 nan 8.230 nan 0.000 0.492 351 V N 6.525 126.392 119.914 -0.079 0.000 2.385 351 V HA 0.341 4.463 4.120 0.004 0.000 0.269 351 V C -0.166 175.852 176.094 -0.127 0.000 1.043 351 V CA -0.408 61.842 62.300 -0.084 0.000 0.906 351 V CB 1.102 32.835 31.823 -0.151 0.000 0.995 351 V HN 0.538 nan 8.190 nan 0.000 0.467 352 V N 4.824 124.696 119.914 -0.070 0.000 2.525 352 V HA 0.430 4.553 4.120 0.004 0.000 0.299 352 V C -0.132 175.948 176.094 -0.023 0.000 1.034 352 V CA -0.492 61.777 62.300 -0.052 0.000 0.863 352 V CB 1.714 33.483 31.823 -0.089 0.000 0.999 352 V HN 0.944 nan 8.190 nan 0.000 0.423 353 c N 3.702 122.293 118.600 -0.015 0.000 2.399 353 c HA 0.795 5.367 4.570 0.004 0.000 0.348 353 c C 0.175 174.162 174.090 -0.170 0.000 1.183 353 c CA -0.749 55.479 56.329 -0.168 0.000 2.023 353 c CB 1.269 43.568 42.510 -0.351 0.000 2.361 353 c HN 1.015 nan 8.230 nan 0.000 0.521 354 E N 0.528 120.497 120.200 -0.384 0.000 2.238 354 E HA 0.790 5.142 4.350 0.004 0.000 0.267 354 E C -1.664 174.532 176.600 -0.673 0.000 0.887 354 E CA -0.332 55.860 56.400 -0.346 0.000 0.769 354 E CB 1.344 30.909 29.700 -0.226 0.000 1.187 354 E HN 0.527 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.894 119.950 -0.094 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 355 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574