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 2ggx_1_C 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 0.000 177.583 177.584 -0.002 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 206 S N -0.299 115.399 115.700 -0.002 0.000 3.521 206 S HA -0.260 4.211 4.470 0.001 0.000 0.328 206 S C 1.302 175.900 174.600 -0.002 0.000 1.165 206 S CA 1.971 60.170 58.200 -0.002 0.000 0.941 206 S CB -2.116 61.083 63.200 -0.002 0.000 0.951 206 S HN 2.034 nan 8.310 nan 0.000 0.539 207 L N 0.617 121.838 121.223 -0.002 0.000 2.089 207 L HA -0.021 4.319 4.340 0.001 0.000 0.213 207 L C 1.909 178.777 176.870 -0.002 0.000 1.079 207 L CA 2.454 57.292 54.840 -0.002 0.000 0.758 207 L CB -1.503 40.554 42.059 -0.003 0.000 0.891 207 L HN 0.795 nan 8.230 nan 0.000 0.433 208 R N -0.864 119.634 120.500 -0.003 0.000 3.973 208 R HA -0.395 3.945 4.340 0.001 0.000 0.322 208 R C 1.317 177.615 176.300 -0.002 0.000 1.238 208 R CA 1.358 57.456 56.100 -0.002 0.000 0.937 208 R CB -2.398 27.901 30.300 -0.002 0.000 1.340 208 R HN 0.573 nan 8.270 nan 0.000 0.552 209 Q N 1.062 120.860 119.800 -0.003 0.000 2.297 209 Q HA -0.110 4.231 4.340 0.001 0.000 0.208 209 Q C 1.687 177.685 176.000 -0.003 0.000 0.981 209 Q CA 2.318 58.119 55.803 -0.003 0.000 0.876 209 Q CB 0.011 28.747 28.738 -0.003 0.000 0.921 209 Q HN 0.810 nan 8.270 nan 0.000 0.446 210 Q N -1.526 118.272 119.800 -0.004 0.000 2.083 210 Q HA -0.063 4.277 4.340 0.001 0.000 0.198 210 Q C 2.001 177.999 176.000 -0.003 0.000 0.969 210 Q CA 1.445 57.246 55.803 -0.004 0.000 0.838 210 Q CB 0.100 28.835 28.738 -0.005 0.000 0.900 210 Q HN 0.233 nan 8.270 nan 0.000 0.436 211 V N 1.406 121.318 119.914 -0.003 0.000 2.392 211 V HA -0.246 3.874 4.120 0.001 0.000 0.249 211 V C 2.171 178.264 176.094 -0.000 0.000 1.059 211 V CA 1.591 63.890 62.300 -0.002 0.000 1.051 211 V CB -0.475 31.347 31.823 -0.002 0.000 0.658 211 V HN 0.327 nan 8.190 nan 0.000 0.455 212 E N 0.457 120.656 120.200 -0.001 0.000 2.023 212 E HA -0.223 4.128 4.350 0.001 0.000 0.196 212 E C 2.425 179.025 176.600 0.001 0.000 1.003 212 E CA 1.715 58.115 56.400 0.001 0.000 0.809 212 E CB -0.579 29.121 29.700 -0.000 0.000 0.755 212 E HN 0.554 nan 8.360 nan 0.000 0.449 213 A N 1.400 124.220 122.820 -0.001 0.000 1.908 213 A HA -0.161 4.159 4.320 0.001 0.000 0.218 213 A C 2.362 179.947 177.584 0.002 0.000 1.181 213 A CA 1.277 53.313 52.037 -0.002 0.000 0.627 213 A CB -0.769 18.228 19.000 -0.005 0.000 0.818 213 A HN 0.280 nan 8.150 nan 0.000 0.445 214 L N -0.699 120.525 121.223 0.001 0.000 2.046 214 L HA -0.276 4.064 4.340 0.001 0.000 0.208 214 L C 2.822 179.696 176.870 0.008 0.000 1.077 214 L CA 1.868 56.709 54.840 0.002 0.000 0.747 214 L CB -0.387 41.671 42.059 -0.002 0.000 0.896 214 L HN 0.523 nan 8.230 nan 0.000 0.432 215 Q N -0.717 119.088 119.800 0.008 0.000 2.061 215 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 215 Q C 2.106 178.118 176.000 0.021 0.000 0.984 215 Q CA 1.590 57.400 55.803 0.011 0.000 0.846 215 Q CB -0.515 28.229 28.738 0.009 0.000 0.902 215 Q HN 0.664 nan 8.270 nan 0.000 0.421 216 G N 0.712 109.525 108.800 0.021 0.000 2.418 216 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 216 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 216 G C 1.256 176.189 174.900 0.054 0.000 1.158 216 G CA 0.675 45.794 45.100 0.031 0.000 0.771 216 G HN 0.282 nan 8.290 nan 0.000 0.545 217 Q N -0.194 119.632 119.800 0.042 0.000 2.030 217 Q HA -0.099 4.241 4.340 0.001 0.000 0.204 217 Q C 2.860 178.910 176.000 0.083 0.000 0.986 217 Q CA 1.641 57.481 55.803 0.062 0.000 0.843 217 Q CB -0.389 28.367 28.738 0.031 0.000 0.904 217 Q HN 0.370 nan 8.270 nan 0.000 0.420 218 V N 0.701 120.641 119.914 0.043 0.000 2.343 218 V HA -0.287 3.833 4.120 0.001 0.000 0.247 218 V C 2.222 178.336 176.094 0.034 0.000 1.051 218 V CA 1.965 64.280 62.300 0.025 0.000 1.036 218 V CB -0.545 31.283 31.823 0.007 0.000 0.654 218 V HN 0.309 nan 8.190 nan 0.000 0.451 219 Q N -0.182 119.647 119.800 0.048 0.000 2.050 219 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 219 Q C 2.183 178.221 176.000 0.062 0.000 0.980 219 Q CA 2.388 58.220 55.803 0.048 0.000 0.840 219 Q CB -0.505 28.263 28.738 0.050 0.000 0.898 219 Q HN 0.875 nan 8.270 nan 0.000 0.424 220 H N -0.574 118.507 119.070 0.018 0.000 2.352 220 H HA -0.076 4.480 4.556 0.000 0.000 0.299 220 H C 1.752 177.102 175.328 0.037 0.000 1.097 220 H CA 1.772 57.834 56.048 0.023 0.000 1.311 220 H CB -0.302 29.469 29.762 0.015 0.000 1.377 220 H HN 0.276 nan 8.280 nan 0.000 0.504 221 L N 0.110 121.275 121.223 -0.097 0.000 2.042 221 L HA -0.231 4.109 4.340 0.001 0.000 0.210 221 L C 2.535 179.367 176.870 -0.064 0.000 1.076 221 L CA 1.780 56.548 54.840 -0.121 0.000 0.749 221 L CB -0.412 41.633 42.059 -0.023 0.000 0.893 221 L HN 0.536 nan 8.230 nan 0.000 0.432 222 Q N -0.817 118.974 119.800 -0.016 0.000 2.084 222 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 222 Q C 2.307 178.337 176.000 0.049 0.000 0.978 222 Q CA 1.671 57.506 55.803 0.054 0.000 0.844 222 Q CB -0.218 28.544 28.738 0.040 0.000 0.898 222 Q HN 0.586 nan 8.270 nan 0.000 0.426 223 A N 1.218 124.019 122.820 -0.032 0.000 1.873 223 A HA -0.096 4.224 4.320 0.001 0.000 0.215 223 A C 2.337 179.882 177.584 -0.066 0.000 1.186 223 A CA 1.596 53.608 52.037 -0.043 0.000 0.616 223 A CB -0.845 18.127 19.000 -0.046 0.000 0.823 223 A HN 0.392 nan 8.150 nan 0.000 0.442 224 A N -1.246 121.459 122.820 -0.191 0.000 1.902 224 A HA -0.061 4.260 4.320 0.001 0.000 0.217 224 A C 2.061 179.674 177.584 0.049 0.000 1.181 224 A CA 1.716 53.671 52.037 -0.137 0.000 0.623 224 A CB -0.732 18.066 19.000 -0.336 0.000 0.818 224 A HN 0.672 nan 8.150 nan 0.000 0.443 225 F N 1.262 121.174 119.950 -0.062 0.000 2.134 225 F HA -0.120 4.407 4.527 0.000 0.000 0.299 225 F C 2.560 178.432 175.800 0.120 0.000 1.097 225 F CA 1.682 59.711 58.000 0.047 0.000 1.264 225 F CB -0.551 38.452 39.000 0.005 0.000 1.001 225 F HN 0.191 nan 8.300 nan 0.000 0.479 226 S N -0.114 115.567 115.700 -0.032 0.000 2.370 226 S HA -0.287 4.183 4.470 0.001 0.000 0.226 226 S C 2.015 176.529 174.600 -0.142 0.000 1.033 226 S CA 1.470 59.588 58.200 -0.137 0.000 1.011 226 S CB -0.509 62.673 63.200 -0.031 0.000 0.852 226 S HN 0.616 nan 8.310 nan 0.000 0.457 227 Q N -0.240 119.521 119.800 -0.064 0.000 2.079 227 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 227 Q C 2.041 178.006 176.000 -0.058 0.000 0.974 227 Q CA 1.566 57.339 55.803 -0.049 0.000 0.840 227 Q CB -0.328 28.405 28.738 -0.008 0.000 0.898 227 Q HN 0.724 nan 8.270 nan 0.000 0.430 228 Y N 1.125 121.335 120.300 -0.149 0.000 2.165 228 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 228 Y C 1.777 177.556 175.900 -0.202 0.000 1.155 228 Y CA 1.899 59.916 58.100 -0.139 0.000 1.164 228 Y CB -0.042 38.363 38.460 -0.093 0.000 0.978 228 Y HN -0.008 nan 8.280 nan 0.000 0.513 229 K N 0.446 120.485 120.400 -0.602 0.000 2.057 229 K HA -0.186 4.135 4.320 0.001 0.000 0.207 229 K C 2.089 178.443 176.600 -0.411 0.000 1.049 229 K CA 1.933 57.826 56.287 -0.657 0.000 0.931 229 K CB -0.166 32.003 32.500 -0.552 0.000 0.714 229 K HN 0.360 nan 8.250 nan 0.000 0.440 230 K N 0.583 120.819 120.400 -0.273 0.000 2.026 230 K HA -0.119 4.201 4.320 0.001 0.000 0.208 230 K C 2.115 178.640 176.600 -0.124 0.000 1.048 230 K CA 1.314 57.505 56.287 -0.161 0.000 0.929 230 K CB -0.196 32.229 32.500 -0.124 0.000 0.713 230 K HN -0.066 nan 8.250 nan 0.000 0.439 231 V N 1.654 121.476 119.914 -0.154 0.000 2.332 231 V HA -0.260 3.861 4.120 0.001 0.000 0.248 231 V C 2.393 178.428 176.094 -0.097 0.000 1.055 231 V CA 2.144 64.399 62.300 -0.075 0.000 1.038 231 V CB -0.472 31.314 31.823 -0.062 0.000 0.651 231 V HN 0.380 nan 8.190 nan 0.000 0.450 232 E N 0.766 120.783 120.200 -0.304 0.000 2.051 232 E HA -0.188 4.163 4.350 0.001 0.000 0.192 232 E C 1.961 178.470 176.600 -0.151 0.000 0.991 232 E CA 1.614 57.841 56.400 -0.288 0.000 0.799 232 E CB -0.515 28.860 29.700 -0.542 0.000 0.748 232 E HN 0.569 nan 8.360 nan 0.000 0.449 233 L N -0.259 120.887 121.223 -0.129 0.000 2.362 233 L HA 0.012 4.352 4.340 0.001 0.000 0.219 233 L C 0.773 177.660 176.870 0.028 0.000 1.134 233 L CA -0.087 54.725 54.840 -0.048 0.000 0.807 233 L CB -0.309 41.726 42.059 -0.039 0.000 0.927 233 L HN 0.109 nan 8.230 nan 0.000 0.447 234 F N 3.208 123.104 119.950 -0.091 0.000 2.424 234 F HA 0.293 4.820 4.527 0.001 0.000 0.356 234 F C -1.549 174.222 175.800 -0.048 0.000 1.110 234 F CA -2.522 55.442 58.000 -0.060 0.000 1.161 234 F CB 0.801 39.765 39.000 -0.060 0.000 1.115 234 F HN -0.177 nan 8.300 nan 0.000 0.507 235 P HA 0.158 nan 4.420 nan 0.000 0.282 235 P C -0.410 176.747 177.300 -0.237 0.000 1.327 235 P CA 0.254 62.970 63.100 -0.640 0.000 0.949 235 P CB 0.511 31.630 31.700 -0.968 0.000 1.445 236 N N 0.402 118.996 118.700 -0.177 0.000 2.235 236 N HA 0.163 4.904 4.740 0.001 0.000 0.209 236 N C 0.865 176.359 175.510 -0.026 0.000 1.122 236 N CA 0.317 53.310 53.050 -0.094 0.000 0.845 236 N CB 0.858 39.286 38.487 -0.098 0.000 1.004 236 N HN 0.174 nan 8.380 nan 0.000 0.499 237 G N -0.320 108.476 108.800 -0.007 0.000 2.498 237 G HA2 0.597 4.558 3.960 0.001 0.000 0.312 237 G HA3 0.597 4.558 3.960 0.001 0.000 0.312 237 G C -0.918 174.023 174.900 0.068 0.000 1.230 237 G CA -0.223 44.903 45.100 0.043 0.000 0.968 237 G HN -0.145 nan 8.290 nan 0.000 0.481 238 Q N -0.112 119.759 119.800 0.119 0.000 2.268 238 Q HA 0.430 4.770 4.340 0.001 0.000 0.266 238 Q C -1.148 174.925 176.000 0.121 0.000 1.006 238 Q CA -0.565 55.318 55.803 0.133 0.000 0.824 238 Q CB 2.079 30.933 28.738 0.193 0.000 1.306 238 Q HN 0.537 nan 8.270 nan 0.000 0.424 239 S N 1.478 117.215 115.700 0.062 0.000 2.437 239 S HA 0.711 5.181 4.470 0.001 0.000 0.305 239 S C -1.102 173.512 174.600 0.023 0.000 1.109 239 S CA -0.501 57.710 58.200 0.018 0.000 1.099 239 S CB 0.968 64.166 63.200 -0.004 0.000 1.004 239 S HN 0.390 nan 8.310 nan 0.000 0.475 240 V N 6.266 126.174 119.914 -0.010 0.000 2.610 240 V HA 0.690 4.810 4.120 0.001 0.000 0.298 240 V C 0.557 176.627 176.094 -0.039 0.000 1.067 240 V CA 0.768 63.068 62.300 -0.000 0.000 0.894 240 V CB 0.535 32.392 31.823 0.056 0.000 1.015 240 V HN 1.438 nan 8.190 nan 0.000 0.432 241 G N 6.173 114.958 108.800 -0.025 0.000 2.583 241 G HA2 -0.287 3.673 3.960 0.001 0.000 0.292 241 G HA3 -0.287 3.673 3.960 0.001 0.000 0.292 241 G C 0.382 175.261 174.900 -0.037 0.000 1.203 241 G CA 0.817 45.898 45.100 -0.032 0.000 0.987 241 G HN 0.932 nan 8.290 nan 0.000 0.554 242 E N 0.768 120.940 120.200 -0.048 0.000 2.474 242 E HA 0.200 4.551 4.350 0.001 0.000 0.195 242 E C 0.966 177.526 176.600 -0.067 0.000 1.039 242 E CA 0.248 56.624 56.400 -0.040 0.000 0.881 242 E CB 0.429 30.109 29.700 -0.033 0.000 0.970 242 E HN 0.450 nan 8.360 nan 0.000 0.486 243 K N 1.448 121.775 120.400 -0.121 0.000 2.123 243 K HA 0.452 4.772 4.320 0.001 0.000 0.259 243 K C -0.953 175.505 176.600 -0.237 0.000 0.960 243 K CA -0.437 55.721 56.287 -0.215 0.000 0.872 243 K CB 0.991 33.278 32.500 -0.355 0.000 1.079 243 K HN -0.093 nan 8.250 nan 0.000 0.440 244 I N 4.016 124.449 120.570 -0.228 0.000 2.478 244 I HA 0.279 4.449 4.170 0.001 0.000 0.287 244 I C -1.133 174.922 176.117 -0.102 0.000 1.042 244 I CA -0.837 60.395 61.300 -0.114 0.000 1.067 244 I CB 1.248 39.270 38.000 0.038 0.000 1.233 244 I HN 0.491 nan 8.210 nan 0.000 0.431 245 F N 5.244 125.241 119.950 0.078 0.000 2.404 245 F HA 0.561 5.088 4.527 0.000 0.000 0.339 245 F C 0.274 176.125 175.800 0.085 0.000 1.105 245 F CA -0.583 57.452 58.000 0.058 0.000 1.087 245 F CB 1.375 40.384 39.000 0.014 0.000 1.143 245 F HN 0.274 nan 8.300 nan 0.000 0.491 246 K N 1.259 121.847 120.400 0.313 0.000 2.553 246 K HA 0.367 4.687 4.320 0.001 0.000 0.250 246 K C -1.058 175.610 176.600 0.113 0.000 0.953 246 K CA -0.484 55.920 56.287 0.195 0.000 0.800 246 K CB 1.923 34.553 32.500 0.218 0.000 1.243 246 K HN 0.685 nan 8.250 nan 0.000 0.435 247 T N 1.782 116.345 114.554 0.015 0.000 2.907 247 T HA 0.478 4.828 4.350 0.001 0.000 0.284 247 T C 0.930 175.543 174.700 -0.145 0.000 1.004 247 T CA 0.022 62.078 62.100 -0.072 0.000 1.063 247 T CB 1.366 70.179 68.868 -0.092 0.000 0.992 247 T HN 0.651 nan 8.240 nan 0.000 0.483 248 A N 2.358 124.996 122.820 -0.304 0.000 2.067 248 A HA 0.434 4.755 4.320 0.001 0.000 0.217 248 A C 1.852 179.145 177.584 -0.486 0.000 1.156 248 A CA 1.047 52.775 52.037 -0.516 0.000 0.683 248 A CB -0.909 17.425 19.000 -1.110 0.000 0.808 248 A HN 1.875 nan 8.150 nan 0.000 0.455 249 G N -2.095 106.494 108.800 -0.353 0.000 2.175 249 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 249 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 249 G C 0.065 174.944 174.900 -0.034 0.000 0.982 249 G CA 0.471 45.480 45.100 -0.151 0.000 0.641 249 G HN 1.367 nan 8.290 nan 0.000 0.527 250 F N -0.783 119.170 119.950 0.006 0.000 2.650 250 F HA 0.858 5.386 4.527 0.001 0.000 0.320 250 F C -0.012 175.798 175.800 0.017 0.000 1.091 250 F CA -1.738 56.268 58.000 0.009 0.000 0.962 250 F CB 1.063 40.070 39.000 0.012 0.000 1.363 250 F HN 0.590 nan 8.300 nan 0.000 0.482 251 V N -0.269 119.860 119.914 0.358 0.000 2.713 251 V HA 0.857 4.978 4.120 0.001 0.000 0.307 251 V C -0.768 175.506 176.094 0.300 0.000 1.052 251 V CA -0.736 61.708 62.300 0.241 0.000 0.967 251 V CB 1.557 33.454 31.823 0.123 0.000 1.019 251 V HN 0.882 nan 8.190 nan 0.000 0.459 252 K N 2.453 123.014 120.400 0.268 0.000 2.575 252 K HA 0.569 4.889 4.320 0.001 0.000 0.279 252 K C -3.106 173.679 176.600 0.307 0.000 0.969 252 K CA -1.702 54.736 56.287 0.251 0.000 0.868 252 K CB 2.410 35.065 32.500 0.258 0.000 1.457 252 K HN 0.432 nan 8.250 nan 0.000 0.426 253 P HA 0.148 nan 4.420 nan 0.000 0.272 253 P C 0.586 177.966 177.300 0.132 0.000 1.240 253 P CA -0.366 62.892 63.100 0.264 0.000 0.791 253 P CB 0.344 32.134 31.700 0.150 0.000 0.978 254 F N 1.386 121.151 119.950 -0.307 0.000 2.065 254 F HA -0.280 4.248 4.527 0.001 0.000 0.298 254 F C 2.059 177.708 175.800 -0.251 0.000 1.112 254 F CA 2.406 60.038 58.000 -0.613 0.000 1.212 254 F CB -1.196 37.294 39.000 -0.850 0.000 0.975 254 F HN 0.205 nan 8.300 nan 0.000 0.476 255 T N -0.032 114.463 114.554 -0.098 0.000 2.720 255 T HA -0.235 4.115 4.350 0.001 0.000 0.268 255 T C 1.796 176.390 174.700 -0.176 0.000 1.037 255 T CA 1.884 63.895 62.100 -0.148 0.000 1.144 255 T CB -0.383 68.489 68.868 0.007 0.000 0.864 255 T HN 0.414 nan 8.240 nan 0.000 0.444 256 E N 0.564 120.712 120.200 -0.087 0.000 2.072 256 E HA -0.031 4.319 4.350 0.001 0.000 0.191 256 E C 2.558 179.126 176.600 -0.053 0.000 0.985 256 E CA 0.891 57.269 56.400 -0.037 0.000 0.801 256 E CB -0.177 29.540 29.700 0.028 0.000 0.750 256 E HN 0.474 nan 8.360 nan 0.000 0.452 257 A N 1.101 123.871 122.820 -0.084 0.000 1.898 257 A HA -0.258 4.062 4.320 0.001 0.000 0.216 257 A C 2.092 179.554 177.584 -0.204 0.000 1.181 257 A CA 1.559 53.550 52.037 -0.076 0.000 0.620 257 A CB -0.505 18.487 19.000 -0.013 0.000 0.819 257 A HN 0.231 nan 8.150 nan 0.000 0.442 258 Q N -0.947 118.595 119.800 -0.431 0.000 2.124 258 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 258 Q C 1.955 177.815 176.000 -0.234 0.000 0.977 258 Q CA 1.648 57.174 55.803 -0.461 0.000 0.850 258 Q CB -0.200 28.068 28.738 -0.784 0.000 0.901 258 Q HN 0.542 nan 8.270 nan 0.000 0.429 259 L N 0.417 121.537 121.223 -0.171 0.000 2.056 259 L HA -0.119 4.221 4.340 0.001 0.000 0.207 259 L C 2.054 178.899 176.870 -0.041 0.000 1.078 259 L CA 1.425 56.214 54.840 -0.084 0.000 0.749 259 L CB -0.445 41.581 42.059 -0.055 0.000 0.901 259 L HN 0.288 nan 8.230 nan 0.000 0.433 260 L N -1.377 119.833 121.223 -0.022 0.000 2.013 260 L HA -0.338 4.002 4.340 0.001 0.000 0.212 260 L C 2.600 179.484 176.870 0.023 0.000 1.073 260 L CA 1.732 56.589 54.840 0.029 0.000 0.753 260 L CB -0.757 41.345 42.059 0.072 0.000 0.890 260 L HN 0.423 nan 8.230 nan 0.000 0.432 261 c N -0.738 117.842 118.600 -0.033 0.000 2.462 261 c HA -0.160 4.410 4.570 0.001 0.000 0.278 261 c C 3.085 177.148 174.090 -0.045 0.000 1.253 261 c CA 1.391 57.681 56.329 -0.065 0.000 1.713 261 c CB -1.175 41.243 42.510 -0.153 0.000 2.049 261 c HN 0.680 nan 8.230 nan 0.000 0.477 262 T N -0.729 113.792 114.554 -0.055 0.000 2.759 262 T HA -0.228 4.123 4.350 0.001 0.000 0.269 262 T C 1.644 176.351 174.700 0.012 0.000 1.042 262 T CA 1.461 63.543 62.100 -0.030 0.000 1.140 262 T CB -0.419 68.425 68.868 -0.040 0.000 0.864 262 T HN 0.465 nan 8.240 nan 0.000 0.455 263 Q N 1.172 120.984 119.800 0.020 0.000 2.224 263 Q HA 0.213 4.553 4.340 0.001 0.000 0.203 263 Q C 2.450 178.492 176.000 0.071 0.000 0.970 263 Q CA 1.379 57.205 55.803 0.038 0.000 0.865 263 Q CB -0.626 28.132 28.738 0.033 0.000 0.922 263 Q HN 0.787 nan 8.270 nan 0.000 0.445 264 A N -0.548 122.340 122.820 0.112 0.000 2.251 264 A HA 0.368 4.688 4.320 0.001 0.000 0.209 264 A C 1.374 179.116 177.584 0.263 0.000 1.187 264 A CA 0.887 53.040 52.037 0.192 0.000 0.823 264 A CB -0.044 19.135 19.000 0.299 0.000 0.846 264 A HN 0.381 nan 8.150 nan 0.000 0.486 265 G N -2.604 106.304 108.800 0.179 0.000 2.141 265 G HA2 0.063 4.023 3.960 0.001 0.000 0.231 265 G HA3 0.063 4.023 3.960 0.001 0.000 0.231 265 G C 0.648 175.655 174.900 0.179 0.000 0.984 265 G CA 0.329 45.532 45.100 0.171 0.000 0.660 265 G HN 1.447 nan 8.290 nan 0.000 0.525 266 G N -0.946 107.881 108.800 0.046 0.000 3.247 266 G HA2 0.904 4.864 3.960 0.001 0.000 0.199 266 G HA3 0.904 4.864 3.960 0.001 0.000 0.199 266 G C -0.449 174.309 174.900 -0.238 0.000 1.172 266 G CA 0.535 45.477 45.100 -0.263 0.000 0.844 266 G HN 1.317 nan 8.290 nan 0.000 0.619 267 Q N -1.461 118.141 119.800 -0.330 0.000 2.630 267 Q HA 0.574 4.914 4.340 0.001 0.000 0.295 267 Q C -1.299 174.586 176.000 -0.191 0.000 0.944 267 Q CA -0.935 54.753 55.803 -0.192 0.000 0.766 267 Q CB 1.319 29.991 28.738 -0.109 0.000 1.471 267 Q HN 0.415 nan 8.270 nan 0.000 0.416 268 L N 1.559 122.712 121.223 -0.117 0.000 2.483 268 L HA 0.318 4.659 4.340 0.001 0.000 0.275 268 L C 0.473 177.343 176.870 0.000 0.000 1.220 268 L CA 0.059 54.858 54.840 -0.069 0.000 0.833 268 L CB 0.452 42.481 42.059 -0.049 0.000 1.102 268 L HN 0.883 nan 8.230 nan 0.000 0.490 269 A N 2.511 125.359 122.820 0.045 0.000 2.580 269 A HA 0.139 4.459 4.320 0.001 0.000 0.244 269 A C 0.302 177.967 177.584 0.136 0.000 1.045 269 A CA 0.285 52.427 52.037 0.174 0.000 0.761 269 A CB -0.171 18.831 19.000 0.002 0.000 0.962 269 A HN 0.647 nan 8.150 nan 0.000 0.512 270 S N 5.187 121.037 115.700 0.250 0.000 2.112 270 S HA 0.341 4.811 4.470 0.001 0.000 0.151 270 S C -2.748 172.023 174.600 0.285 0.000 1.723 270 S CA -0.813 57.512 58.200 0.209 0.000 1.263 270 S CB 0.770 64.072 63.200 0.169 0.000 1.194 270 S HN 0.726 nan 8.310 nan 0.000 0.419 271 P HA 0.158 nan 4.420 nan 0.000 0.263 271 P C -0.279 177.261 177.300 0.401 0.000 1.195 271 P CA -0.074 63.257 63.100 0.384 0.000 0.762 271 P CB 0.654 32.591 31.700 0.396 0.000 0.799 272 R N 1.265 121.871 120.500 0.177 0.000 2.543 272 R HA 0.234 4.575 4.340 0.001 0.000 0.323 272 R C 0.354 176.570 176.300 -0.140 0.000 1.002 272 R CA -0.070 56.117 56.100 0.145 0.000 1.106 272 R CB 0.446 30.777 30.300 0.051 0.000 1.280 272 R HN 0.647 nan 8.270 nan 0.000 0.549 273 S N -2.411 112.956 115.700 -0.555 0.000 2.587 273 S HA 0.473 4.943 4.470 0.001 0.000 0.269 273 S C 0.492 174.496 174.600 -0.994 0.000 1.154 273 S CA -0.465 57.276 58.200 -0.765 0.000 0.824 273 S CB 1.457 64.488 63.200 -0.283 0.000 1.118 273 S HN -0.031 nan 8.310 nan 0.000 0.462 274 A N 1.265 123.670 122.820 -0.691 0.000 1.940 274 A HA 0.249 4.569 4.320 0.001 0.000 0.219 274 A C 2.299 179.798 177.584 -0.143 0.000 1.176 274 A CA 2.175 54.037 52.037 -0.291 0.000 0.631 274 A CB -1.595 17.366 19.000 -0.064 0.000 0.814 274 A HN 1.637 nan 8.150 nan 0.000 0.446 275 A N -0.124 122.622 122.820 -0.123 0.000 1.877 275 A HA -0.181 4.139 4.320 0.001 0.000 0.216 275 A C 1.938 179.528 177.584 0.010 0.000 1.186 275 A CA 1.618 53.631 52.037 -0.041 0.000 0.620 275 A CB -0.538 18.441 19.000 -0.035 0.000 0.822 275 A HN 0.635 nan 8.150 nan 0.000 0.443 276 E N -0.648 119.556 120.200 0.006 0.000 2.106 276 E HA -0.204 4.146 4.350 0.001 0.000 0.192 276 E C 1.931 178.639 176.600 0.179 0.000 0.984 276 E CA 1.184 57.693 56.400 0.182 0.000 0.806 276 E CB -0.244 29.573 29.700 0.195 0.000 0.750 276 E HN 0.679 nan 8.360 nan 0.000 0.458 277 N N 0.740 119.479 118.700 0.065 0.000 2.120 277 N HA -0.141 4.599 4.740 0.001 0.000 0.188 277 N C 1.684 177.227 175.510 0.054 0.000 1.024 277 N CA 1.394 54.514 53.050 0.116 0.000 0.852 277 N CB -0.056 38.573 38.487 0.236 0.000 1.003 277 N HN 0.143 nan 8.380 nan 0.000 0.424 278 A N 0.316 123.162 122.820 0.044 0.000 1.902 278 A HA 0.008 4.329 4.320 0.001 0.000 0.217 278 A C 2.319 179.919 177.584 0.026 0.000 1.181 278 A CA 1.868 53.925 52.037 0.034 0.000 0.623 278 A CB -1.251 17.767 19.000 0.029 0.000 0.818 278 A HN 0.414 nan 8.150 nan 0.000 0.443 279 A N -0.401 122.454 122.820 0.059 0.000 1.877 279 A HA -0.068 4.253 4.320 0.001 0.000 0.216 279 A C 2.151 179.725 177.584 -0.016 0.000 1.186 279 A CA 1.809 53.901 52.037 0.091 0.000 0.620 279 A CB -0.719 18.424 19.000 0.237 0.000 0.822 279 A HN 0.808 nan 8.150 nan 0.000 0.443 280 L N -0.145 120.941 121.223 -0.228 0.000 2.083 280 L HA -0.202 4.138 4.340 0.001 0.000 0.209 280 L C 2.449 179.176 176.870 -0.239 0.000 1.083 280 L CA 2.625 57.137 54.840 -0.547 0.000 0.752 280 L CB -0.730 40.796 42.059 -0.889 0.000 0.899 280 L HN 0.606 nan 8.230 nan 0.000 0.433 281 Q N -1.033 118.699 119.800 -0.114 0.000 2.124 281 Q HA -0.259 4.081 4.340 0.001 0.000 0.202 281 Q C 2.174 178.155 176.000 -0.031 0.000 0.977 281 Q CA 1.854 57.631 55.803 -0.043 0.000 0.850 281 Q CB -0.082 28.661 28.738 0.009 0.000 0.901 281 Q HN 0.692 nan 8.270 nan 0.000 0.429 282 Q N -0.004 119.782 119.800 -0.024 0.000 2.096 282 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 282 Q C 2.234 178.224 176.000 -0.016 0.000 0.982 282 Q CA 1.420 57.220 55.803 -0.005 0.000 0.850 282 Q CB -0.109 28.637 28.738 0.013 0.000 0.901 282 Q HN 0.444 nan 8.270 nan 0.000 0.422 283 L N -0.175 121.025 121.223 -0.039 0.000 2.056 283 L HA -0.171 4.169 4.340 0.001 0.000 0.207 283 L C 2.388 179.227 176.870 -0.051 0.000 1.078 283 L CA 0.761 55.573 54.840 -0.046 0.000 0.749 283 L CB -0.474 41.546 42.059 -0.064 0.000 0.901 283 L HN 0.100 nan 8.230 nan 0.000 0.433 284 V N -0.628 119.248 119.914 -0.062 0.000 2.407 284 V HA -0.232 3.888 4.120 0.001 0.000 0.248 284 V C 2.408 178.490 176.094 -0.019 0.000 1.055 284 V CA 1.397 63.669 62.300 -0.047 0.000 1.049 284 V CB -0.193 31.602 31.823 -0.047 0.000 0.662 284 V HN 0.207 nan 8.190 nan 0.000 0.455 285 V N 0.208 120.116 119.914 -0.011 0.000 2.427 285 V HA -0.200 3.920 4.120 0.001 0.000 0.248 285 V C 2.662 178.754 176.094 -0.003 0.000 1.051 285 V CA 1.783 64.083 62.300 0.001 0.000 1.048 285 V CB -1.021 30.806 31.823 0.007 0.000 0.666 285 V HN 0.551 nan 8.190 nan 0.000 0.456 286 A N -0.173 122.641 122.820 -0.009 0.000 1.877 286 A HA -0.168 4.153 4.320 0.001 0.000 0.216 286 A C 2.189 179.763 177.584 -0.017 0.000 1.186 286 A CA 1.528 53.559 52.037 -0.010 0.000 0.620 286 A CB -0.316 18.675 19.000 -0.016 0.000 0.822 286 A HN 0.402 nan 8.150 nan 0.000 0.443 287 K N -0.973 119.412 120.400 -0.024 0.000 2.418 287 K HA -0.004 4.316 4.320 0.001 0.000 0.195 287 K C 0.422 177.013 176.600 -0.014 0.000 1.035 287 K CA 0.575 56.848 56.287 -0.024 0.000 1.003 287 K CB -0.525 31.954 32.500 -0.036 0.000 0.793 287 K HN 0.547 nan 8.250 nan 0.000 0.494 288 N N 2.037 120.731 118.700 -0.010 0.000 2.738 288 N HA -0.169 4.571 4.740 0.001 0.000 0.249 288 N C -1.478 174.031 175.510 -0.003 0.000 1.047 288 N CA 0.607 53.655 53.050 -0.003 0.000 0.707 288 N CB -0.606 37.880 38.487 -0.002 0.000 0.937 288 N HN 0.130 nan 8.380 nan 0.000 0.545 289 E N -0.613 119.582 120.200 -0.008 0.000 2.287 289 E HA 0.490 4.840 4.350 0.001 0.000 0.274 289 E C -0.388 176.197 176.600 -0.025 0.000 0.896 289 E CA -0.392 55.999 56.400 -0.013 0.000 0.788 289 E CB 1.355 31.043 29.700 -0.021 0.000 1.244 289 E HN 0.388 nan 8.360 nan 0.000 0.408 290 A N 2.095 124.909 122.820 -0.010 0.000 2.520 290 A HA 0.521 4.841 4.320 0.001 0.000 0.235 290 A C 0.033 177.532 177.584 -0.142 0.000 1.065 290 A CA 0.426 52.444 52.037 -0.032 0.000 0.764 290 A CB 0.321 19.341 19.000 0.034 0.000 1.002 290 A HN 0.578 nan 8.150 nan 0.000 0.502 291 A N 1.338 124.053 122.820 -0.175 0.000 2.374 291 A HA 0.733 5.053 4.320 0.001 0.000 0.317 291 A C -0.666 176.798 177.584 -0.200 0.000 1.094 291 A CA -0.573 51.351 52.037 -0.188 0.000 0.765 291 A CB 0.511 19.433 19.000 -0.131 0.000 1.268 291 A HN 0.642 nan 8.150 nan 0.000 0.438 292 F N 0.973 120.887 119.950 -0.059 0.000 2.429 292 F HA 0.421 4.948 4.527 0.001 0.000 0.348 292 F C 0.637 176.386 175.800 -0.085 0.000 1.109 292 F CA 0.041 58.024 58.000 -0.028 0.000 1.232 292 F CB 0.619 39.686 39.000 0.112 0.000 1.157 292 F HN 0.360 nan 8.300 nan 0.000 0.564 293 L N 1.500 122.797 121.223 0.123 0.000 2.376 293 L HA 0.325 4.665 4.340 0.001 0.000 0.267 293 L C 1.276 178.216 176.870 0.117 0.000 1.035 293 L CA -0.430 54.372 54.840 -0.062 0.000 0.800 293 L CB 1.472 43.284 42.059 -0.411 0.000 1.290 293 L HN 0.688 nan 8.230 nan 0.000 0.462 294 S N -0.562 115.191 115.700 0.089 0.000 2.446 294 S HA 0.050 4.520 4.470 0.001 0.000 0.225 294 S C 0.653 175.385 174.600 0.219 0.000 1.016 294 S CA 0.007 58.325 58.200 0.196 0.000 0.943 294 S CB -0.126 63.159 63.200 0.143 0.000 0.786 294 S HN 0.418 nan 8.310 nan 0.000 0.508 295 M N 3.040 122.693 119.600 0.088 0.000 2.238 295 M HA 0.441 4.921 4.480 0.001 0.000 0.347 295 M C 0.364 176.732 176.300 0.113 0.000 1.173 295 M CA 0.366 55.708 55.300 0.069 0.000 1.147 295 M CB 0.910 33.490 32.600 -0.034 0.000 1.547 295 M HN 0.415 nan 8.290 nan 0.000 0.455 296 T N -2.353 112.248 114.554 0.077 0.000 2.843 296 T HA 0.616 4.966 4.350 0.001 0.000 0.302 296 T C -0.883 173.610 174.700 -0.345 0.000 1.232 296 T CA -0.947 61.100 62.100 -0.090 0.000 1.009 296 T CB 1.643 70.338 68.868 -0.288 0.000 1.254 296 T HN 0.753 nan 8.240 nan 0.000 0.504 297 D N 0.154 120.110 120.400 -0.739 0.000 2.788 297 D HA 0.234 4.874 4.640 0.001 0.000 0.289 297 D C 0.818 176.861 176.300 -0.429 0.000 1.340 297 D CA -0.502 53.030 54.000 -0.779 0.000 0.831 297 D CB 0.068 40.009 40.800 -1.431 0.000 1.103 297 D HN 0.354 nan 8.370 nan 0.000 0.476 298 S N 0.381 115.903 115.700 -0.297 0.000 2.402 298 S HA -0.124 4.346 4.470 0.001 0.000 0.229 298 S C 1.668 176.184 174.600 -0.141 0.000 1.021 298 S CA 0.793 58.876 58.200 -0.195 0.000 0.974 298 S CB 0.235 63.340 63.200 -0.157 0.000 0.800 298 S HN 0.419 nan 8.310 nan 0.000 0.484 299 K N 0.844 121.166 120.400 -0.130 0.000 2.021 299 K HA 0.009 4.330 4.320 0.001 0.000 0.205 299 K C -0.282 176.262 176.600 -0.093 0.000 1.047 299 K CA 1.028 57.262 56.287 -0.088 0.000 0.943 299 K CB 0.165 32.626 32.500 -0.065 0.000 0.725 299 K HN 0.148 nan 8.250 nan 0.000 0.439 300 T N 1.637 116.119 114.554 -0.121 0.000 2.892 300 T HA 0.108 4.459 4.350 0.001 0.000 0.311 300 T C -1.454 173.151 174.700 -0.157 0.000 1.033 300 T CA -0.631 61.403 62.100 -0.109 0.000 0.991 300 T CB 1.512 70.335 68.868 -0.076 0.000 0.981 300 T HN 0.135 nan 8.240 nan 0.000 0.457 301 E N 1.980 122.094 120.200 -0.144 0.000 2.529 301 E HA 0.312 4.662 4.350 0.001 0.000 0.259 301 E C 1.372 177.890 176.600 -0.136 0.000 0.966 301 E CA 1.632 57.935 56.400 -0.162 0.000 0.937 301 E CB -0.241 29.395 29.700 -0.107 0.000 0.923 301 E HN 0.917 nan 8.360 nan 0.000 0.468 302 G N 4.099 112.803 108.800 -0.162 0.000 2.176 302 G HA2 -0.318 3.643 3.960 0.001 0.000 0.253 302 G HA3 -0.318 3.643 3.960 0.001 0.000 0.253 302 G C 0.167 175.061 174.900 -0.011 0.000 0.979 302 G CA 0.434 45.501 45.100 -0.054 0.000 0.641 302 G HN 0.587 nan 8.290 nan 0.000 0.530 303 K N 0.292 120.624 120.400 -0.113 0.000 2.616 303 K HA 0.600 4.920 4.320 0.001 0.000 0.241 303 K C -0.765 175.771 176.600 -0.106 0.000 0.961 303 K CA -0.915 55.358 56.287 -0.023 0.000 0.942 303 K CB 0.319 32.797 32.500 -0.036 0.000 1.153 303 K HN -0.043 nan 8.250 nan 0.000 0.452 304 F N 1.863 121.831 119.950 0.030 0.000 2.384 304 F HA 0.287 4.815 4.527 0.001 0.000 0.338 304 F C 1.063 176.830 175.800 -0.055 0.000 1.103 304 F CA 0.165 58.179 58.000 0.024 0.000 1.157 304 F CB 1.660 40.750 39.000 0.151 0.000 1.167 304 F HN 0.435 nan 8.300 nan 0.000 0.529 305 T N -0.578 113.992 114.554 0.027 0.000 2.896 305 T HA 0.567 4.918 4.350 0.001 0.000 0.297 305 T C -0.879 173.763 174.700 -0.097 0.000 1.108 305 T CA -0.902 61.159 62.100 -0.065 0.000 1.004 305 T CB 0.998 69.868 68.868 0.003 0.000 1.159 305 T HN 0.249 nan 8.240 nan 0.000 0.499 306 Y N 1.143 121.508 120.300 0.109 0.000 2.260 306 Y HA 0.321 4.871 4.550 0.000 0.000 0.339 306 Y C -1.286 174.657 175.900 0.071 0.000 1.317 306 Y CA -1.716 56.438 58.100 0.089 0.000 1.514 306 Y CB -0.106 38.401 38.460 0.078 0.000 1.382 306 Y HN 0.456 nan 8.280 nan 0.000 0.581 307 P HA -0.152 nan 4.420 nan 0.000 0.223 307 P C 1.087 178.455 177.300 0.114 0.000 1.144 307 P CA 2.128 65.314 63.100 0.144 0.000 0.783 307 P CB -0.037 31.730 31.700 0.111 0.000 0.771 308 T N -6.201 108.436 114.554 0.138 0.000 3.081 308 T HA 0.294 4.644 4.350 0.001 0.000 0.255 308 T C 1.607 176.367 174.700 0.099 0.000 1.113 308 T CA 0.735 62.894 62.100 0.099 0.000 1.082 308 T CB -0.433 68.485 68.868 0.083 0.000 0.939 308 T HN 0.210 nan 8.240 nan 0.000 0.506 309 G N 1.199 110.074 108.800 0.124 0.000 2.218 309 G HA2 -0.224 3.736 3.960 0.001 0.000 0.216 309 G HA3 -0.224 3.736 3.960 0.001 0.000 0.216 309 G C -0.107 174.863 174.900 0.117 0.000 0.994 309 G CA 0.080 45.236 45.100 0.093 0.000 0.637 309 G HN 0.882 nan 8.290 nan 0.000 0.505 310 E N 1.321 121.636 120.200 0.191 0.000 2.404 310 E HA 0.498 4.849 4.350 0.001 0.000 0.261 310 E C 0.320 177.066 176.600 0.244 0.000 1.074 310 E CA 0.171 56.712 56.400 0.236 0.000 0.917 310 E CB 0.370 30.247 29.700 0.295 0.000 0.965 310 E HN 0.204 nan 8.360 nan 0.000 0.433 311 S N 2.663 118.480 115.700 0.194 0.000 2.584 311 S HA 0.205 4.676 4.470 0.001 0.000 0.273 311 S C 0.119 174.829 174.600 0.183 0.000 1.311 311 S CA -0.707 57.571 58.200 0.130 0.000 1.034 311 S CB 0.510 63.780 63.200 0.116 0.000 0.939 311 S HN 0.416 nan 8.310 nan 0.000 0.513 312 L N 2.647 123.883 121.223 0.023 0.000 2.559 312 L HA 0.022 4.362 4.340 0.001 0.000 0.274 312 L C 1.299 178.332 176.870 0.272 0.000 1.205 312 L CA -0.276 54.603 54.840 0.066 0.000 0.907 312 L CB 0.064 42.146 42.059 0.039 0.000 1.153 312 L HN 0.666 nan 8.230 nan 0.000 0.490 313 V N 1.369 121.547 119.914 0.440 0.000 3.621 313 V HA 0.207 4.328 4.120 0.001 0.000 0.285 313 V C -0.194 176.086 176.094 0.311 0.000 1.346 313 V CA -0.009 62.473 62.300 0.303 0.000 1.104 313 V CB -0.679 31.296 31.823 0.253 0.000 0.913 313 V HN 0.713 nan 8.190 nan 0.000 0.432 314 Y N 0.364 120.765 120.300 0.168 0.000 2.573 314 Y HA 0.632 5.182 4.550 0.000 0.000 0.328 314 Y C -0.925 174.932 175.900 -0.072 0.000 1.170 314 Y CA -0.157 57.971 58.100 0.048 0.000 1.078 314 Y CB 1.490 39.996 38.460 0.077 0.000 1.341 314 Y HN 0.266 nan 8.280 nan 0.000 0.459 315 S N 3.137 117.971 115.700 -1.444 0.000 2.565 315 S HA 0.501 4.971 4.470 0.001 0.000 0.269 315 S C -1.750 171.611 174.600 -2.066 0.000 1.153 315 S CA -0.871 56.242 58.200 -1.811 0.000 0.835 315 S CB 1.851 64.480 63.200 -0.951 0.000 1.122 315 S HN 0.742 nan 8.310 nan 0.000 0.462 316 N N 0.252 117.461 118.700 -2.486 0.000 2.646 316 N HA 0.319 5.059 4.740 0.001 0.000 0.296 316 N C -1.663 173.239 175.510 -1.013 0.000 1.886 316 N CA -0.498 51.671 53.050 -1.467 0.000 0.855 316 N CB 0.121 37.894 38.487 -1.191 0.000 1.336 316 N HN 0.713 nan 8.380 nan 0.000 0.496 317 W N 1.592 122.521 121.300 -0.618 0.000 2.193 317 W HA 0.366 5.026 4.660 0.000 0.000 0.338 317 W C 1.110 177.539 176.519 -0.151 0.000 1.310 317 W CA -0.691 56.499 57.345 -0.259 0.000 1.243 317 W CB 0.516 29.855 29.460 -0.201 0.000 1.165 317 W HN 0.176 nan 8.180 nan 0.000 0.566 318 A N 4.844 127.813 122.820 0.249 0.000 2.366 318 A HA 0.399 4.719 4.320 0.001 0.000 0.249 318 A C -2.224 175.443 177.584 0.137 0.000 1.084 318 A CA -1.415 50.734 52.037 0.187 0.000 0.794 318 A CB -0.397 18.778 19.000 0.292 0.000 1.034 318 A HN 0.415 nan 8.150 nan 0.000 0.491 319 P HA 0.209 nan 4.420 nan 0.000 0.261 319 P C 0.975 178.296 177.300 0.034 0.000 1.183 319 P CA 2.117 65.244 63.100 0.045 0.000 0.761 319 P CB 0.454 32.174 31.700 0.033 0.000 0.785 320 G N 1.525 110.322 108.800 -0.005 0.000 2.199 320 G HA2 -0.185 3.776 3.960 0.001 0.000 0.254 320 G HA3 -0.185 3.776 3.960 0.001 0.000 0.254 320 G C 0.070 174.927 174.900 -0.071 0.000 0.982 320 G CA -0.277 44.805 45.100 -0.030 0.000 0.632 320 G HN 0.513 nan 8.290 nan 0.000 0.529 321 E N 1.258 121.411 120.200 -0.080 0.000 2.222 321 E HA 0.519 4.869 4.350 0.001 0.000 0.272 321 E C -2.386 173.823 176.600 -0.652 0.000 0.982 321 E CA -1.938 54.340 56.400 -0.202 0.000 0.842 321 E CB 1.843 31.570 29.700 0.045 0.000 1.144 321 E HN 0.269 nan 8.360 nan 0.000 0.397 322 P HA 0.160 nan 4.420 nan 0.000 0.279 322 P C -0.299 176.818 177.300 -0.305 0.000 1.239 322 P CA -0.182 62.484 63.100 -0.724 0.000 0.789 322 P CB 0.603 31.693 31.700 -1.017 0.000 0.933 323 N N 0.359 118.978 118.700 -0.135 0.000 2.197 323 N HA 0.030 4.770 4.740 0.001 0.000 0.228 323 N C -0.185 175.311 175.510 -0.022 0.000 1.212 323 N CA -0.372 52.636 53.050 -0.069 0.000 0.883 323 N CB -0.165 38.296 38.487 -0.043 0.000 1.107 323 N HN 0.125 nan 8.380 nan 0.000 0.519 324 D N 1.592 121.995 120.400 0.006 0.000 2.720 324 D HA -0.236 4.404 4.640 0.001 0.000 0.229 324 D C -0.764 175.545 176.300 0.015 0.000 1.198 324 D CA 0.843 54.857 54.000 0.023 0.000 0.639 324 D CB -1.178 39.624 40.800 0.003 0.000 1.003 324 D HN 0.503 nan 8.370 nan 0.000 0.411 325 D N -0.580 119.835 120.400 0.025 0.000 2.525 325 D HA 0.329 4.969 4.640 0.001 0.000 0.235 325 D C 1.697 178.010 176.300 0.022 0.000 1.137 325 D CA 1.879 55.893 54.000 0.024 0.000 0.868 325 D CB 0.179 41.001 40.800 0.037 0.000 1.180 325 D HN 0.482 nan 8.370 nan 0.000 0.465 326 G N 2.473 111.281 108.800 0.015 0.000 2.166 326 G HA2 -0.225 3.735 3.960 0.001 0.000 0.260 326 G HA3 -0.225 3.735 3.960 0.001 0.000 0.260 326 G C 1.054 175.958 174.900 0.006 0.000 0.986 326 G CA 0.584 45.691 45.100 0.012 0.000 0.683 326 G HN 1.607 nan 8.290 nan 0.000 0.527 327 G N -1.245 107.557 108.800 0.003 0.000 2.225 327 G HA2 0.095 4.055 3.960 0.001 0.000 0.267 327 G HA3 0.095 4.055 3.960 0.001 0.000 0.267 327 G C 0.628 175.524 174.900 -0.007 0.000 1.024 327 G CA 1.563 46.660 45.100 -0.006 0.000 0.784 327 G HN 2.445 nan 8.290 nan 0.000 0.507 328 S N -1.454 114.248 115.700 0.003 0.000 2.686 328 S HA 0.493 4.963 4.470 0.001 0.000 0.223 328 S C -0.508 174.101 174.600 0.015 0.000 0.885 328 S CA -0.417 57.784 58.200 0.001 0.000 1.115 328 S CB 0.584 63.787 63.200 0.005 0.000 1.459 328 S HN 0.419 nan 8.310 nan 0.000 0.444 329 E N 1.060 121.274 120.200 0.024 0.000 2.235 329 E HA 0.332 4.683 4.350 0.001 0.000 0.252 329 E C -0.988 175.650 176.600 0.063 0.000 0.886 329 E CA -0.535 55.901 56.400 0.060 0.000 0.767 329 E CB 1.224 30.979 29.700 0.092 0.000 1.205 329 E HN 0.205 nan 8.360 nan 0.000 0.421 330 D N 1.052 121.453 120.400 0.001 0.000 2.469 330 D HA 0.113 4.754 4.640 0.001 0.000 0.213 330 D C 0.065 176.327 176.300 -0.063 0.000 1.135 330 D CA 0.086 54.035 54.000 -0.084 0.000 0.834 330 D CB 0.440 41.126 40.800 -0.190 0.000 1.009 330 D HN 0.246 nan 8.370 nan 0.000 0.507 331 c N 0.182 118.769 118.600 -0.022 0.000 2.423 331 c HA 0.740 5.310 4.570 0.001 0.000 0.378 331 c C 0.094 174.291 174.090 0.178 0.000 1.244 331 c CA -0.611 55.653 56.329 -0.108 0.000 1.978 331 c CB 2.168 44.453 42.510 -0.375 0.000 2.252 331 c HN -0.084 nan 8.230 nan 0.000 0.526 332 V N 1.563 121.565 119.914 0.146 0.000 2.656 332 V HA 0.503 4.623 4.120 0.001 0.000 0.307 332 V C -0.430 175.667 176.094 0.005 0.000 1.051 332 V CA -0.447 61.882 62.300 0.048 0.000 0.893 332 V CB 1.630 33.331 31.823 -0.204 0.000 0.999 332 V HN 0.991 nan 8.190 nan 0.000 0.426 333 E N 4.553 124.662 120.200 -0.151 0.000 2.244 333 E HA 0.751 5.102 4.350 0.001 0.000 0.266 333 E C -1.187 175.139 176.600 -0.457 0.000 0.914 333 E CA -0.858 55.363 56.400 -0.299 0.000 0.794 333 E CB 3.175 32.671 29.700 -0.341 0.000 1.210 333 E HN 0.642 nan 8.360 nan 0.000 0.414 334 I N 2.950 123.285 120.570 -0.391 0.000 2.362 334 I HA 0.342 4.512 4.170 0.001 0.000 0.289 334 I C -1.170 174.854 176.117 -0.155 0.000 0.994 334 I CA -0.949 60.176 61.300 -0.291 0.000 1.158 334 I CB 0.458 38.330 38.000 -0.213 0.000 1.315 334 I HN 0.512 nan 8.210 nan 0.000 0.451 335 F N 3.888 123.852 119.950 0.024 0.000 2.390 335 F HA 0.186 4.713 4.527 0.001 0.000 0.307 335 F C 2.170 177.970 175.800 -0.000 0.000 1.227 335 F CA -0.298 57.704 58.000 0.004 0.000 1.179 335 F CB 0.293 39.307 39.000 0.025 0.000 1.280 335 F HN 0.581 nan 8.300 nan 0.000 0.548 336 T N -2.369 112.316 114.554 0.218 0.000 3.007 336 T HA -0.173 4.177 4.350 0.001 0.000 0.270 336 T C 1.125 175.883 174.700 0.097 0.000 1.107 336 T CA 1.179 63.340 62.100 0.101 0.000 1.118 336 T CB -0.674 68.224 68.868 0.051 0.000 0.889 336 T HN 0.566 nan 8.240 nan 0.000 0.506 337 N N 1.398 120.183 118.700 0.141 0.000 2.398 337 N HA 0.219 4.959 4.740 0.001 0.000 0.188 337 N C 1.590 177.173 175.510 0.121 0.000 1.122 337 N CA 0.715 53.830 53.050 0.108 0.000 0.866 337 N CB -0.491 38.053 38.487 0.096 0.000 0.970 337 N HN 0.616 nan 8.380 nan 0.000 0.462 338 G N -0.594 108.297 108.800 0.151 0.000 2.217 338 G HA2 -0.271 3.690 3.960 0.001 0.000 0.246 338 G HA3 -0.271 3.690 3.960 0.001 0.000 0.246 338 G C -0.090 174.918 174.900 0.180 0.000 0.990 338 G CA 0.173 45.357 45.100 0.140 0.000 0.627 338 G HN 0.362 nan 8.290 nan 0.000 0.522 339 K N -0.092 120.426 120.400 0.197 0.000 2.202 339 K HA 0.403 4.723 4.320 0.001 0.000 0.264 339 K C -0.026 176.690 176.600 0.193 0.000 1.010 339 K CA -0.378 56.004 56.287 0.159 0.000 0.940 339 K CB 0.590 33.224 32.500 0.224 0.000 0.983 339 K HN 0.219 nan 8.250 nan 0.000 0.475 340 W N 0.790 121.962 121.300 -0.214 0.000 2.512 340 W HA 0.324 4.985 4.660 0.001 0.000 0.335 340 W C 0.407 176.834 176.519 -0.153 0.000 1.088 340 W CA -0.781 56.349 57.345 -0.359 0.000 1.236 340 W CB 0.085 29.153 29.460 -0.653 0.000 1.307 340 W HN 0.529 nan 8.180 nan 0.000 0.567 341 N N 1.684 120.364 118.700 -0.034 0.000 2.336 341 N HA 0.149 4.890 4.740 0.001 0.000 0.290 341 N C -1.390 174.207 175.510 0.146 0.000 1.058 341 N CA -0.494 52.603 53.050 0.079 0.000 0.865 341 N CB 1.250 39.650 38.487 -0.145 0.000 1.581 341 N HN 0.328 nan 8.380 nan 0.000 0.480 342 D N 1.570 122.108 120.400 0.231 0.000 2.382 342 D HA 0.340 4.980 4.640 0.001 0.000 0.245 342 D C -0.250 176.141 176.300 0.152 0.000 1.120 342 D CA 0.049 54.177 54.000 0.213 0.000 0.890 342 D CB 1.258 42.193 40.800 0.224 0.000 1.201 342 D HN 0.468 nan 8.370 nan 0.000 0.433 343 R N 0.299 120.900 120.500 0.169 0.000 2.774 343 R HA 0.637 4.978 4.340 0.001 0.000 0.272 343 R C -1.274 175.130 176.300 0.174 0.000 1.000 343 R CA -0.749 55.445 56.100 0.157 0.000 0.906 343 R CB 1.790 32.173 30.300 0.138 0.000 1.227 343 R HN 0.571 nan 8.270 nan 0.000 0.468 344 A N 1.547 124.454 122.820 0.144 0.000 2.546 344 A HA 0.085 4.406 4.320 0.001 0.000 0.243 344 A C 0.957 178.646 177.584 0.175 0.000 1.063 344 A CA -0.019 52.088 52.037 0.117 0.000 0.757 344 A CB -0.330 18.728 19.000 0.097 0.000 0.991 344 A HN 0.974 nan 8.150 nan 0.000 0.503 345 c N 2.324 120.955 118.600 0.051 0.000 2.419 345 c HA -0.042 4.528 4.570 0.001 0.000 0.283 345 c C 2.566 176.717 174.090 0.103 0.000 1.373 345 c CA 1.019 57.323 56.329 -0.042 0.000 1.781 345 c CB -1.407 40.983 42.510 -0.200 0.000 1.886 345 c HN 0.998 nan 8.230 nan 0.000 0.520 346 G N 0.143 109.017 108.800 0.124 0.000 2.650 346 G HA2 -0.022 3.938 3.960 0.001 0.000 0.214 346 G HA3 -0.022 3.938 3.960 0.001 0.000 0.214 346 G C 0.604 175.620 174.900 0.194 0.000 1.136 346 G CA 0.257 45.437 45.100 0.134 0.000 0.789 346 G HN 0.468 nan 8.290 nan 0.000 0.536 347 E N 0.543 120.906 120.200 0.273 0.000 2.392 347 E HA 0.244 4.594 4.350 0.001 0.000 0.259 347 E C -0.149 176.650 176.600 0.332 0.000 1.108 347 E CA 0.073 56.618 56.400 0.243 0.000 0.916 347 E CB 0.884 30.697 29.700 0.188 0.000 0.989 347 E HN 0.167 nan 8.360 nan 0.000 0.432 348 K N 2.486 122.995 120.400 0.183 0.000 2.240 348 K HA 0.362 4.683 4.320 0.001 0.000 0.271 348 K C 0.123 176.731 176.600 0.013 0.000 1.018 348 K CA -0.594 55.801 56.287 0.180 0.000 0.874 348 K CB 1.197 33.774 32.500 0.129 0.000 1.098 348 K HN 0.107 nan 8.250 nan 0.000 0.458 349 R N 1.546 122.010 120.500 -0.059 0.000 2.888 349 R HA 0.359 4.699 4.340 0.001 0.000 0.264 349 R C -0.752 175.505 176.300 -0.072 0.000 1.045 349 R CA -1.398 54.531 56.100 -0.285 0.000 0.962 349 R CB 0.815 30.519 30.300 -0.994 0.000 1.210 349 R HN 0.403 nan 8.270 nan 0.000 0.479 350 L N 1.437 122.602 121.223 -0.097 0.000 2.540 350 L HA 0.039 4.379 4.340 0.001 0.000 0.276 350 L C -0.548 176.302 176.870 -0.033 0.000 1.212 350 L CA 0.411 55.218 54.840 -0.054 0.000 0.893 350 L CB 0.491 42.504 42.059 -0.078 0.000 1.138 350 L HN 0.249 nan 8.230 nan 0.000 0.491 351 V N 6.606 126.481 119.914 -0.064 0.000 2.408 351 V HA 0.332 4.452 4.120 0.001 0.000 0.267 351 V C -0.088 175.942 176.094 -0.107 0.000 1.047 351 V CA -0.406 61.854 62.300 -0.066 0.000 0.937 351 V CB 1.071 32.816 31.823 -0.131 0.000 0.999 351 V HN 0.534 nan 8.190 nan 0.000 0.472 352 V N 4.849 124.731 119.914 -0.053 0.000 2.525 352 V HA 0.416 4.537 4.120 0.001 0.000 0.299 352 V C -0.124 175.965 176.094 -0.008 0.000 1.034 352 V CA -0.472 61.807 62.300 -0.035 0.000 0.863 352 V CB 1.722 33.505 31.823 -0.067 0.000 0.999 352 V HN 0.958 nan 8.190 nan 0.000 0.423 353 c N 3.703 122.301 118.600 -0.003 0.000 2.401 353 c HA 0.799 5.369 4.570 0.001 0.000 0.356 353 c C 0.158 174.140 174.090 -0.179 0.000 1.192 353 c CA -0.715 55.519 56.329 -0.159 0.000 2.028 353 c CB 1.315 43.639 42.510 -0.311 0.000 2.344 353 c HN 1.013 nan 8.230 nan 0.000 0.525 354 E N 0.447 120.392 120.200 -0.425 0.000 2.238 354 E HA 0.788 5.138 4.350 0.001 0.000 0.267 354 E C -1.668 174.511 176.600 -0.702 0.000 0.887 354 E CA -0.343 55.826 56.400 -0.385 0.000 0.769 354 E CB 1.372 30.921 29.700 -0.253 0.000 1.187 354 E HN 0.515 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.884 119.950 -0.110 0.000 2.286 355 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 355 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 355 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574