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 1gvm_1_C DATA FIRST_RESID 192 DATA SEQUENCE GSYPKDKFEK INGTWYYFDS SGYMLADRWR KHTDGNWYWF DNSGEMATGW DATA SEQUENCE KKIADKWYYF NEEGAMKTGW VKYKDTWYYL DAKEGAMVSN AFIQSADGTG DATA SEQUENCE WYYLKPDGTL ADRPEFTVEP DGLITVK 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 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 192 G C 0.000 174.864 174.900 -0.060 0.000 0.946 192 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 193 S N 0.207 115.885 115.700 -0.036 0.000 2.548 193 S HA 0.332 4.803 4.470 0.002 0.000 0.215 193 S C -0.407 173.838 174.600 -0.592 0.000 0.976 193 S CA 0.140 58.161 58.200 -0.298 0.000 0.908 193 S CB -0.054 62.931 63.200 -0.359 0.000 0.781 193 S HN 0.348 nan 8.310 nan 0.000 0.519 194 Y N 2.292 122.507 120.300 -0.142 0.000 2.658 194 Y HA 0.328 4.879 4.550 0.002 0.000 0.362 194 Y C -2.496 173.287 175.900 -0.195 0.000 1.017 194 Y CA -3.233 54.772 58.100 -0.157 0.000 1.134 194 Y CB 0.009 38.410 38.460 -0.098 0.000 1.144 194 Y HN 0.044 nan 8.280 nan 0.000 0.655 195 P HA -0.009 nan 4.420 nan 0.000 0.258 195 P C -0.650 176.507 177.300 -0.238 0.000 1.187 195 P CA 0.304 63.203 63.100 -0.336 0.000 0.767 195 P CB 0.656 31.926 31.700 -0.716 0.000 0.770 196 K N 1.489 121.822 120.400 -0.112 0.000 2.498 196 K HA 0.354 4.675 4.320 0.002 0.000 0.254 196 K C -0.892 175.673 176.600 -0.057 0.000 0.933 196 K CA -0.855 55.406 56.287 -0.042 0.000 0.806 196 K CB 1.112 33.617 32.500 0.008 0.000 1.301 196 K HN 0.066 nan 8.250 nan 0.000 0.432 197 D N 2.181 122.531 120.400 -0.083 0.000 2.737 197 D HA -0.186 4.455 4.640 0.002 0.000 0.238 197 D C -0.993 175.229 176.300 -0.129 0.000 1.157 197 D CA 1.637 55.605 54.000 -0.054 0.000 0.694 197 D CB -0.507 40.337 40.800 0.073 0.000 1.021 197 D HN 0.792 nan 8.370 nan 0.000 0.420 198 K N -1.257 118.786 120.400 -0.595 0.000 2.736 198 K HA 0.356 4.677 4.320 0.002 0.000 0.290 198 K C -1.164 175.157 176.600 -0.465 0.000 1.033 198 K CA -0.774 55.334 56.287 -0.298 0.000 0.852 198 K CB 0.447 32.943 32.500 -0.007 0.000 1.494 198 K HN -0.137 nan 8.250 nan 0.000 0.378 199 F N 1.005 120.980 119.950 0.041 0.000 2.380 199 F HA 0.421 4.949 4.527 0.002 0.000 0.325 199 F C 0.354 176.392 175.800 0.398 0.000 1.136 199 F CA 0.532 58.697 58.000 0.275 0.000 1.171 199 F CB 1.205 40.365 39.000 0.266 0.000 1.230 199 F HN 0.709 nan 8.300 nan 0.000 0.554 200 E N 1.408 122.031 120.200 0.705 0.000 2.397 200 E HA 0.173 4.524 4.350 0.002 0.000 0.293 200 E C -1.572 175.020 176.600 -0.013 0.000 0.930 200 E CA -0.829 55.753 56.400 0.304 0.000 0.793 200 E CB 1.165 30.998 29.700 0.222 0.000 1.259 200 E HN 0.481 nan 8.360 nan 0.000 0.406 201 K N 5.510 125.535 120.400 -0.626 0.000 2.267 201 K HA 0.340 4.661 4.320 0.002 0.000 0.282 201 K C -0.825 175.586 176.600 -0.314 0.000 1.078 201 K CA -0.450 55.307 56.287 -0.883 0.000 0.903 201 K CB 0.454 32.152 32.500 -1.337 0.000 1.111 201 K HN 0.383 nan 8.250 nan 0.000 0.475 202 I N 4.273 124.799 120.570 -0.074 0.000 2.389 202 I HA 0.153 4.324 4.170 0.002 0.000 0.288 202 I C -0.231 175.901 176.117 0.026 0.000 0.999 202 I CA -0.637 60.648 61.300 -0.024 0.000 1.129 202 I CB 0.961 38.934 38.000 -0.045 0.000 1.288 202 I HN 0.777 nan 8.210 nan 0.000 0.444 203 N N 4.481 123.160 118.700 -0.036 0.000 2.758 203 N HA -0.181 4.560 4.740 0.002 0.000 0.248 203 N C 0.988 176.486 175.510 -0.021 0.000 1.076 203 N CA 1.151 54.191 53.050 -0.016 0.000 0.696 203 N CB -1.053 37.445 38.487 0.018 0.000 0.979 203 N HN 1.121 nan 8.380 nan 0.000 0.550 204 G N -2.179 106.574 108.800 -0.078 0.000 2.203 204 G HA2 -0.329 3.631 3.960 0.002 0.000 0.263 204 G HA3 -0.329 3.631 3.960 0.002 0.000 0.263 204 G C 0.114 174.957 174.900 -0.095 0.000 1.012 204 G CA 0.919 45.965 45.100 -0.091 0.000 0.749 204 G HN 0.585 nan 8.290 nan 0.000 0.512 205 T N -1.034 113.450 114.554 -0.117 0.000 2.907 205 T HA 0.567 4.918 4.350 0.002 0.000 0.292 205 T C -0.704 173.846 174.700 -0.251 0.000 1.043 205 T CA -0.523 61.509 62.100 -0.114 0.000 1.003 205 T CB 1.523 70.374 68.868 -0.029 0.000 1.084 205 T HN 0.306 nan 8.240 nan 0.000 0.483 206 W N 1.640 122.829 121.300 -0.184 0.000 2.433 206 W HA 0.652 5.313 4.660 0.001 0.000 0.315 206 W C -0.811 175.521 176.519 -0.311 0.000 1.087 206 W CA -0.399 56.908 57.345 -0.063 0.000 1.205 206 W CB 0.822 30.327 29.460 0.075 0.000 1.288 206 W HN 0.594 nan 8.180 nan 0.000 0.504 207 Y N 0.976 121.503 120.300 0.378 0.000 2.665 207 Y HA 0.501 5.052 4.550 0.001 0.000 0.336 207 Y C -1.141 174.624 175.900 -0.225 0.000 1.085 207 Y CA -1.739 56.343 58.100 -0.030 0.000 1.096 207 Y CB 1.576 39.805 38.460 -0.384 0.000 1.301 207 Y HN 0.275 nan 8.280 nan 0.000 0.493 208 Y N 0.950 120.774 120.300 -0.793 0.000 2.373 208 Y HA 0.609 5.160 4.550 0.001 0.000 0.336 208 Y C -1.991 173.363 175.900 -0.910 0.000 0.979 208 Y CA -1.660 55.861 58.100 -0.966 0.000 1.080 208 Y CB 0.921 38.493 38.460 -1.481 0.000 1.190 208 Y HN 0.435 nan 8.280 nan 0.000 0.446 209 F N 4.701 124.072 119.950 -0.964 0.000 2.427 209 F HA 0.312 4.839 4.527 0.001 0.000 0.346 209 F C 0.212 175.753 175.800 -0.431 0.000 1.120 209 F CA -0.960 56.732 58.000 -0.514 0.000 1.033 209 F CB 0.937 39.714 39.000 -0.371 0.000 1.126 209 F HN 0.558 nan 8.300 nan 0.000 0.462 210 D N 0.050 120.441 120.400 -0.014 0.000 2.380 210 D HA 0.095 4.736 4.640 0.002 0.000 0.254 210 D C 0.917 177.260 176.300 0.071 0.000 1.288 210 D CA -0.437 53.603 54.000 0.068 0.000 1.008 210 D CB 0.240 41.082 40.800 0.070 0.000 1.099 210 D HN 0.358 nan 8.370 nan 0.000 0.537 211 S N -1.173 114.570 115.700 0.072 0.000 2.469 211 S HA -0.170 4.301 4.470 0.002 0.000 0.238 211 S C 1.697 176.335 174.600 0.062 0.000 0.998 211 S CA 0.988 59.222 58.200 0.057 0.000 0.957 211 S CB -0.582 62.646 63.200 0.047 0.000 0.764 211 S HN 0.628 nan 8.310 nan 0.000 0.514 212 S N 0.240 115.993 115.700 0.088 0.000 2.548 212 S HA 0.416 4.887 4.470 0.002 0.000 0.215 212 S C 1.416 176.170 174.600 0.256 0.000 0.976 212 S CA 0.599 58.870 58.200 0.118 0.000 0.908 212 S CB 0.138 63.360 63.200 0.037 0.000 0.781 212 S HN 0.782 nan 8.310 nan 0.000 0.519 213 G N -0.295 108.652 108.800 0.246 0.000 2.163 213 G HA2 -0.189 3.772 3.960 0.002 0.000 0.213 213 G HA3 -0.189 3.772 3.960 0.002 0.000 0.213 213 G C -0.298 174.768 174.900 0.277 0.000 0.991 213 G CA 0.006 45.237 45.100 0.217 0.000 0.653 213 G HN 0.481 nan 8.290 nan 0.000 0.518 214 Y N 0.846 121.205 120.300 0.098 0.000 2.419 214 Y HA 0.694 5.245 4.550 0.002 0.000 0.328 214 Y C 1.108 176.959 175.900 -0.082 0.000 1.162 214 Y CA -1.139 56.993 58.100 0.054 0.000 1.174 214 Y CB 1.034 39.486 38.460 -0.013 0.000 1.228 214 Y HN 0.323 nan 8.280 nan 0.000 0.473 215 M N 2.659 122.151 119.600 -0.180 0.000 2.162 215 M HA 0.435 4.916 4.480 0.002 0.000 0.356 215 M C -0.992 175.093 176.300 -0.358 0.000 1.303 215 M CA -0.206 54.733 55.300 -0.603 0.000 1.116 215 M CB 0.296 32.441 32.600 -0.758 0.000 1.632 215 M HN 0.390 nan 8.290 nan 0.000 0.469 216 L N 3.742 124.685 121.223 -0.466 0.000 2.559 216 L HA 0.348 4.689 4.340 0.002 0.000 0.282 216 L C 0.317 177.000 176.870 -0.312 0.000 1.232 216 L CA -0.006 54.604 54.840 -0.383 0.000 0.885 216 L CB 0.133 41.833 42.059 -0.600 0.000 1.131 216 L HN 0.988 nan 8.230 nan 0.000 0.498 217 A N 2.294 124.995 122.820 -0.198 0.000 2.449 217 A HA 0.388 4.708 4.320 0.002 0.000 0.302 217 A C -0.318 177.137 177.584 -0.216 0.000 1.048 217 A CA -0.538 51.385 52.037 -0.191 0.000 0.708 217 A CB 1.168 20.096 19.000 -0.119 0.000 1.274 217 A HN 0.843 nan 8.150 nan 0.000 0.410 218 D N 0.664 120.845 120.400 -0.365 0.000 2.740 218 D HA -0.164 4.477 4.640 0.002 0.000 0.231 218 D C 0.063 176.250 176.300 -0.188 0.000 1.194 218 D CA 2.088 55.894 54.000 -0.323 0.000 0.673 218 D CB -0.642 40.118 40.800 -0.066 0.000 0.995 218 D HN 0.875 nan 8.370 nan 0.000 0.411 219 R N -1.846 118.393 120.500 -0.434 0.000 2.829 219 R HA 0.515 4.856 4.340 0.002 0.000 0.283 219 R C -1.217 175.069 176.300 -0.024 0.000 1.013 219 R CA -1.089 54.984 56.100 -0.046 0.000 0.848 219 R CB 0.361 30.714 30.300 0.088 0.000 1.291 219 R HN -0.061 nan 8.270 nan 0.000 0.496 220 W N 0.523 122.043 121.300 0.368 0.000 2.298 220 W HA 0.655 5.316 4.660 0.002 0.000 0.358 220 W C 0.298 177.060 176.519 0.405 0.000 1.241 220 W CA -0.528 57.107 57.345 0.483 0.000 1.385 220 W CB 0.870 30.671 29.460 0.569 0.000 1.225 220 W HN 0.233 nan 8.180 nan 0.000 0.654 221 R N 2.053 122.978 120.500 0.709 0.000 2.549 221 R HA 0.095 4.436 4.340 0.002 0.000 0.291 221 R C -1.153 175.210 176.300 0.105 0.000 1.164 221 R CA -0.824 55.466 56.100 0.317 0.000 0.973 221 R CB 1.485 31.876 30.300 0.152 0.000 1.210 221 R HN 0.641 nan 8.270 nan 0.000 0.422 222 K N 3.870 124.056 120.400 -0.356 0.000 2.228 222 K HA 0.021 4.341 4.320 0.002 0.000 0.284 222 K C -0.217 176.240 176.600 -0.239 0.000 1.088 222 K CA -0.200 55.598 56.287 -0.814 0.000 0.941 222 K CB 0.023 31.817 32.500 -1.176 0.000 1.158 222 K HN 0.451 nan 8.250 nan 0.000 0.438 223 H N 2.012 121.038 119.070 -0.075 0.000 2.822 223 H HA -0.041 4.516 4.556 0.002 0.000 0.373 223 H C 0.994 176.317 175.328 -0.008 0.000 1.223 223 H CA 0.908 56.983 56.048 0.047 0.000 1.436 223 H CB 1.392 31.366 29.762 0.354 0.000 1.439 223 H HN 0.629 nan 8.280 nan 0.000 0.618 224 T N -0.056 114.144 114.554 -0.590 0.000 3.113 224 T HA -0.114 4.237 4.350 0.002 0.000 0.263 224 T C 0.930 175.423 174.700 -0.343 0.000 1.143 224 T CA 1.027 62.872 62.100 -0.425 0.000 1.090 224 T CB -0.391 68.253 68.868 -0.373 0.000 0.922 224 T HN 0.726 nan 8.240 nan 0.000 0.521 225 D N -0.479 119.715 120.400 -0.343 0.000 2.328 225 D HA 0.192 4.833 4.640 0.002 0.000 0.226 225 D C 1.583 177.873 176.300 -0.017 0.000 1.066 225 D CA 0.836 54.794 54.000 -0.069 0.000 0.861 225 D CB -0.565 40.314 40.800 0.131 0.000 0.912 225 D HN 0.495 nan 8.370 nan 0.000 0.521 226 G N 0.335 109.099 108.800 -0.061 0.000 2.299 226 G HA2 -0.302 3.659 3.960 0.002 0.000 0.237 226 G HA3 -0.302 3.659 3.960 0.002 0.000 0.237 226 G C 0.216 175.063 174.900 -0.089 0.000 1.027 226 G CA 0.060 45.119 45.100 -0.068 0.000 0.619 226 G HN 0.527 nan 8.290 nan 0.000 0.513 227 N N -0.442 118.238 118.700 -0.033 0.000 2.424 227 N HA 0.437 5.178 4.740 0.002 0.000 0.257 227 N C -0.659 174.734 175.510 -0.194 0.000 1.250 227 N CA -0.145 52.847 53.050 -0.096 0.000 0.946 227 N CB 0.481 38.848 38.487 -0.201 0.000 1.175 227 N HN 0.325 nan 8.380 nan 0.000 0.477 228 W N 1.096 122.329 121.300 -0.112 0.000 2.433 228 W HA 0.372 5.033 4.660 0.001 0.000 0.315 228 W C -0.760 175.768 176.519 0.016 0.000 1.087 228 W CA -0.315 57.080 57.345 0.083 0.000 1.205 228 W CB 0.581 30.105 29.460 0.107 0.000 1.288 228 W HN 0.383 nan 8.180 nan 0.000 0.504 229 Y N 1.479 122.108 120.300 0.549 0.000 2.485 229 Y HA 0.460 5.011 4.550 0.001 0.000 0.345 229 Y C -0.677 175.205 175.900 -0.029 0.000 0.998 229 Y CA -1.284 56.909 58.100 0.155 0.000 1.059 229 Y CB 1.632 40.101 38.460 0.016 0.000 1.234 229 Y HN 0.417 nan 8.280 nan 0.000 0.461 230 W N 3.300 124.098 121.300 -0.837 0.000 2.844 230 W HA 0.723 5.383 4.660 0.001 0.000 0.340 230 W C -2.298 173.412 176.519 -1.349 0.000 1.093 230 W CA -1.541 55.156 57.345 -1.080 0.000 1.212 230 W CB 1.267 29.881 29.460 -1.409 0.000 1.422 230 W HN 0.290 nan 8.180 nan 0.000 0.515 231 F N 4.959 124.199 119.950 -1.185 0.000 2.507 231 F HA 0.216 4.744 4.527 0.001 0.000 0.328 231 F C 0.693 175.568 175.800 -1.541 0.000 1.136 231 F CA -1.006 56.401 58.000 -0.988 0.000 0.930 231 F CB 0.879 39.521 39.000 -0.596 0.000 1.166 231 F HN 0.321 nan 8.300 nan 0.000 0.436 232 D N 0.908 120.736 120.400 -0.954 0.000 2.169 232 D HA -0.106 4.535 4.640 0.002 0.000 0.253 232 D C 1.031 177.079 176.300 -0.420 0.000 1.257 232 D CA 0.065 53.621 54.000 -0.740 0.000 0.976 232 D CB 0.173 40.873 40.800 -0.166 0.000 1.195 232 D HN 0.563 nan 8.370 nan 0.000 0.534 233 N N -1.258 117.340 118.700 -0.170 0.000 2.149 233 N HA -0.180 4.561 4.740 0.002 0.000 0.188 233 N C 1.014 176.480 175.510 -0.073 0.000 1.019 233 N CA 1.457 54.453 53.050 -0.090 0.000 0.857 233 N CB -0.030 38.447 38.487 -0.016 0.000 0.997 233 N HN 0.493 nan 8.380 nan 0.000 0.426 234 S N -1.172 114.498 115.700 -0.051 0.000 2.614 234 S HA 0.330 4.801 4.470 0.002 0.000 0.230 234 S C 1.149 175.779 174.600 0.050 0.000 0.952 234 S CA 0.205 58.408 58.200 0.004 0.000 0.949 234 S CB 0.532 63.755 63.200 0.037 0.000 0.786 234 S HN 0.458 nan 8.310 nan 0.000 0.478 235 G N 1.312 110.088 108.800 -0.040 0.000 2.184 235 G HA2 -0.339 3.622 3.960 0.002 0.000 0.264 235 G HA3 -0.339 3.622 3.960 0.002 0.000 0.264 235 G C -0.129 174.715 174.900 -0.095 0.000 0.975 235 G CA 0.338 45.433 45.100 -0.008 0.000 0.642 235 G HN 0.750 nan 8.290 nan 0.000 0.536 236 E N 0.376 120.464 120.200 -0.187 0.000 2.376 236 E HA 0.413 4.764 4.350 0.002 0.000 0.266 236 E C 1.122 177.620 176.600 -0.169 0.000 1.009 236 E CA -0.643 55.563 56.400 -0.322 0.000 0.902 236 E CB 0.220 29.802 29.700 -0.197 0.000 0.972 236 E HN 0.415 nan 8.360 nan 0.000 0.439 237 M N 3.650 123.195 119.600 -0.091 0.000 2.250 237 M HA 0.098 4.578 4.480 0.002 0.000 0.337 237 M C -0.427 175.696 176.300 -0.295 0.000 1.161 237 M CA 0.034 55.226 55.300 -0.180 0.000 1.088 237 M CB 0.471 33.101 32.600 0.050 0.000 1.639 237 M HN 0.640 nan 8.290 nan 0.000 0.447 238 A N 4.070 126.564 122.820 -0.542 0.000 2.388 238 A HA 0.523 4.844 4.320 0.002 0.000 0.257 238 A C -0.170 177.144 177.584 -0.450 0.000 1.095 238 A CA -0.126 51.595 52.037 -0.527 0.000 0.791 238 A CB 0.604 19.023 19.000 -0.969 0.000 1.029 238 A HN 0.838 nan 8.150 nan 0.000 0.489 239 T N 0.341 114.788 114.554 -0.179 0.000 2.993 239 T HA 0.630 4.981 4.350 0.002 0.000 0.312 239 T C 0.195 174.876 174.700 -0.031 0.000 1.115 239 T CA 0.972 63.027 62.100 -0.075 0.000 1.027 239 T CB 1.016 69.860 68.868 -0.041 0.000 1.116 239 T HN 2.576 nan 8.240 nan 0.000 0.464 240 G N 2.495 111.178 108.800 -0.196 0.000 2.584 240 G HA2 -0.183 3.778 3.960 0.002 0.000 0.229 240 G HA3 -0.183 3.778 3.960 0.002 0.000 0.229 240 G C -0.819 173.955 174.900 -0.210 0.000 1.320 240 G CA -0.158 44.788 45.100 -0.257 0.000 0.891 240 G HN 0.770 nan 8.290 nan 0.000 0.573 241 W N 0.867 122.261 121.300 0.156 0.000 2.184 241 W HA 0.701 5.361 4.660 0.001 0.000 0.338 241 W C 0.571 177.308 176.519 0.363 0.000 1.257 241 W CA 0.077 57.600 57.345 0.297 0.000 1.243 241 W CB 0.941 30.542 29.460 0.235 0.000 1.122 241 W HN 0.332 nan 8.180 nan 0.000 0.585 242 K N 2.231 123.009 120.400 0.629 0.000 2.619 242 K HA 0.098 4.419 4.320 0.002 0.000 0.251 242 K C -1.251 175.274 176.600 -0.124 0.000 0.987 242 K CA -1.022 55.387 56.287 0.205 0.000 0.844 242 K CB 1.844 34.401 32.500 0.095 0.000 1.237 242 K HN 0.429 nan 8.250 nan 0.000 0.447 243 K N 4.486 124.434 120.400 -0.753 0.000 2.220 243 K HA 0.299 4.620 4.320 0.002 0.000 0.283 243 K C -0.438 175.821 176.600 -0.568 0.000 1.098 243 K CA -0.186 55.448 56.287 -1.089 0.000 0.928 243 K CB 0.030 31.539 32.500 -1.650 0.000 1.214 243 K HN 0.502 nan 8.250 nan 0.000 0.442 244 I N 3.747 124.091 120.570 -0.376 0.000 2.307 244 I HA 0.177 4.348 4.170 0.002 0.000 0.289 244 I C 0.246 176.272 176.117 -0.152 0.000 1.021 244 I CA -0.370 60.645 61.300 -0.475 0.000 1.224 244 I CB 1.413 38.832 38.000 -0.969 0.000 1.376 244 I HN 0.780 nan 8.210 nan 0.000 0.470 245 A N 5.772 128.516 122.820 -0.126 0.000 2.416 245 A HA -0.221 4.100 4.320 0.002 0.000 0.293 245 A C 0.960 178.523 177.584 -0.035 0.000 1.452 245 A CA 1.146 53.164 52.037 -0.032 0.000 0.738 245 A CB -1.633 17.395 19.000 0.046 0.000 1.123 245 A HN 1.306 nan 8.150 nan 0.000 0.389 246 D N -2.853 117.486 120.400 -0.102 0.000 2.837 246 D HA -0.227 4.413 4.640 0.002 0.000 0.195 246 D C -0.004 176.227 176.300 -0.116 0.000 1.033 246 D CA 2.424 56.365 54.000 -0.098 0.000 1.021 246 D CB -1.423 39.354 40.800 -0.039 0.000 1.101 246 D HN 1.040 nan 8.370 nan 0.000 0.431 247 K N -0.698 119.635 120.400 -0.112 0.000 2.318 247 K HA 0.547 4.867 4.320 0.002 0.000 0.249 247 K C -0.928 175.532 176.600 -0.233 0.000 0.942 247 K CA -0.831 55.368 56.287 -0.147 0.000 0.808 247 K CB 1.193 33.606 32.500 -0.145 0.000 1.189 247 K HN 0.051 nan 8.250 nan 0.000 0.428 248 W N 1.725 122.879 121.300 -0.243 0.000 2.365 248 W HA 0.328 4.989 4.660 0.001 0.000 0.316 248 W C -0.435 175.914 176.519 -0.283 0.000 1.164 248 W CA -0.035 57.246 57.345 -0.107 0.000 1.204 248 W CB 0.682 30.110 29.460 -0.053 0.000 1.213 248 W HN 0.444 nan 8.180 nan 0.000 0.539 249 Y N 1.313 121.795 120.300 0.304 0.000 2.605 249 Y HA 0.441 4.992 4.550 0.001 0.000 0.343 249 Y C -1.036 174.717 175.900 -0.245 0.000 1.036 249 Y CA -1.692 56.383 58.100 -0.041 0.000 1.065 249 Y CB 1.483 39.823 38.460 -0.199 0.000 1.288 249 Y HN 0.288 nan 8.280 nan 0.000 0.481 250 Y N 1.193 121.095 120.300 -0.664 0.000 2.425 250 Y HA 0.694 5.245 4.550 0.001 0.000 0.344 250 Y C -1.985 173.425 175.900 -0.817 0.000 0.969 250 Y CA -1.837 55.692 58.100 -0.952 0.000 1.052 250 Y CB 0.998 38.653 38.460 -1.343 0.000 1.215 250 Y HN 0.460 nan 8.280 nan 0.000 0.451 251 F N 4.430 123.787 119.950 -0.988 0.000 2.532 251 F HA 0.375 4.903 4.527 0.001 0.000 0.321 251 F C -0.092 175.272 175.800 -0.727 0.000 1.089 251 F CA -1.034 56.614 58.000 -0.586 0.000 0.926 251 F CB 1.401 40.200 39.000 -0.336 0.000 1.168 251 F HN 0.620 nan 8.300 nan 0.000 0.459 252 N N 0.668 119.263 118.700 -0.175 0.000 2.379 252 N HA 0.098 4.839 4.740 0.002 0.000 0.260 252 N C 0.616 176.088 175.510 -0.063 0.000 1.254 252 N CA -0.408 52.581 53.050 -0.101 0.000 0.958 252 N CB 0.385 38.881 38.487 0.014 0.000 1.208 252 N HN 0.498 nan 8.380 nan 0.000 0.532 253 E N -0.296 119.893 120.200 -0.019 0.000 2.233 253 E HA -0.191 4.160 4.350 0.002 0.000 0.199 253 E C 0.377 176.958 176.600 -0.032 0.000 1.004 253 E CA 1.197 57.593 56.400 -0.008 0.000 0.819 253 E CB -0.181 29.532 29.700 0.021 0.000 0.738 253 E HN 0.641 nan 8.360 nan 0.000 0.478 254 E N -0.602 119.570 120.200 -0.048 0.000 2.489 254 E HA 0.111 4.462 4.350 0.002 0.000 0.193 254 E C 1.335 177.889 176.600 -0.077 0.000 1.057 254 E CA 0.566 56.902 56.400 -0.106 0.000 0.866 254 E CB 0.346 29.994 29.700 -0.086 0.000 0.916 254 E HN 0.371 nan 8.360 nan 0.000 0.500 255 G N 1.051 109.836 108.800 -0.025 0.000 2.199 255 G HA2 -0.316 3.645 3.960 0.002 0.000 0.254 255 G HA3 -0.316 3.645 3.960 0.002 0.000 0.254 255 G C 0.593 175.518 174.900 0.042 0.000 0.982 255 G CA 0.167 45.287 45.100 0.033 0.000 0.632 255 G HN 0.550 nan 8.290 nan 0.000 0.529 256 A N 0.783 123.565 122.820 -0.065 0.000 2.440 256 A HA 0.667 4.988 4.320 0.002 0.000 0.251 256 A C 0.672 178.271 177.584 0.026 0.000 1.089 256 A CA 0.616 52.486 52.037 -0.280 0.000 0.779 256 A CB 0.355 19.248 19.000 -0.180 0.000 1.022 256 A HN 1.152 nan 8.150 nan 0.000 0.492 257 M N 3.118 122.766 119.600 0.081 0.000 2.188 257 M HA 0.204 4.685 4.480 0.002 0.000 0.354 257 M C -0.413 175.813 176.300 -0.123 0.000 1.342 257 M CA -0.020 55.216 55.300 -0.106 0.000 1.117 257 M CB 0.330 32.939 32.600 0.015 0.000 1.670 257 M HN 0.516 nan 8.290 nan 0.000 0.466 258 K N 3.084 123.374 120.400 -0.184 0.000 2.106 258 K HA 0.639 4.960 4.320 0.002 0.000 0.246 258 K C -0.129 176.388 176.600 -0.138 0.000 0.987 258 K CA -0.282 55.955 56.287 -0.084 0.000 0.904 258 K CB 1.834 34.356 32.500 0.037 0.000 1.071 258 K HN 0.854 nan 8.250 nan 0.000 0.453 259 T N -3.293 111.182 114.554 -0.131 0.000 2.804 259 T HA 0.761 5.112 4.350 0.002 0.000 0.290 259 T C 0.387 174.938 174.700 -0.248 0.000 1.099 259 T CA -0.154 61.809 62.100 -0.229 0.000 1.011 259 T CB 1.739 70.489 68.868 -0.196 0.000 1.291 259 T HN 0.773 nan 8.240 nan 0.000 0.523 260 G N -0.379 108.131 108.800 -0.483 0.000 2.681 260 G HA2 -0.094 3.867 3.960 0.002 0.000 0.220 260 G HA3 -0.094 3.867 3.960 0.002 0.000 0.220 260 G C -1.129 173.577 174.900 -0.323 0.000 1.353 260 G CA -0.435 44.451 45.100 -0.357 0.000 0.872 260 G HN 0.947 nan 8.290 nan 0.000 0.557 261 W N -0.482 120.901 121.300 0.139 0.000 2.266 261 W HA 0.519 5.179 4.660 0.001 0.000 0.317 261 W C 0.618 177.331 176.519 0.324 0.000 1.310 261 W CA 0.420 57.934 57.345 0.281 0.000 1.207 261 W CB 1.287 30.844 29.460 0.161 0.000 1.199 261 W HN 0.683 nan 8.180 nan 0.000 0.544 262 V N 4.897 125.110 119.914 0.498 0.000 2.656 262 V HA 0.490 4.611 4.120 0.002 0.000 0.307 262 V C -0.674 175.533 176.094 0.189 0.000 1.051 262 V CA -1.469 60.928 62.300 0.162 0.000 0.893 262 V CB 1.584 33.190 31.823 -0.362 0.000 0.999 262 V HN 0.511 nan 8.190 nan 0.000 0.426 263 K N 4.882 125.121 120.400 -0.268 0.000 2.130 263 K HA 0.482 4.803 4.320 0.002 0.000 0.268 263 K C -1.966 174.567 176.600 -0.111 0.000 0.983 263 K CA -0.608 55.303 56.287 -0.625 0.000 0.893 263 K CB 1.293 33.063 32.500 -1.217 0.000 1.066 263 K HN 0.792 nan 8.250 nan 0.000 0.450 264 Y N 3.266 123.484 120.300 -0.138 0.000 2.361 264 Y HA 0.182 4.733 4.550 0.002 0.000 0.328 264 Y C -0.938 174.927 175.900 -0.060 0.000 1.044 264 Y CA -0.601 57.489 58.100 -0.017 0.000 1.085 264 Y CB 1.189 39.668 38.460 0.031 0.000 1.194 264 Y HN 0.758 nan 8.280 nan 0.000 0.438 265 K N 6.240 126.298 120.400 -0.571 0.000 3.490 265 K HA -0.284 4.037 4.320 0.002 0.000 0.273 265 K C -0.522 175.959 176.600 -0.199 0.000 0.916 265 K CA 1.445 57.485 56.287 -0.411 0.000 0.718 265 K CB -0.878 31.335 32.500 -0.478 0.000 1.477 265 K HN 1.000 nan 8.250 nan 0.000 0.452 266 D N -1.869 118.411 120.400 -0.200 0.000 3.077 266 D HA -0.180 4.461 4.640 0.002 0.000 0.217 266 D C 0.332 176.549 176.300 -0.139 0.000 1.162 266 D CA 2.126 56.032 54.000 -0.158 0.000 0.943 266 D CB -0.970 39.774 40.800 -0.094 0.000 1.122 266 D HN 0.701 nan 8.370 nan 0.000 0.413 267 T N -2.897 111.563 114.554 -0.156 0.000 2.901 267 T HA 0.595 4.946 4.350 0.002 0.000 0.293 267 T C -1.169 173.426 174.700 -0.175 0.000 1.084 267 T CA -0.692 61.347 62.100 -0.101 0.000 1.008 267 T CB 2.006 70.837 68.868 -0.063 0.000 1.170 267 T HN 0.114 nan 8.240 nan 0.000 0.509 268 W N 0.525 121.793 121.300 -0.054 0.000 2.639 268 W HA 0.741 5.402 4.660 0.002 0.000 0.347 268 W C -1.133 175.319 176.519 -0.112 0.000 1.067 268 W CA -0.546 56.855 57.345 0.093 0.000 1.218 268 W CB 1.366 30.948 29.460 0.204 0.000 1.393 268 W HN 0.638 nan 8.180 nan 0.000 0.557 269 Y N 0.461 121.070 120.300 0.516 0.000 2.581 269 Y HA 0.403 4.954 4.550 0.002 0.000 0.345 269 Y C -1.240 174.688 175.900 0.047 0.000 1.036 269 Y CA -1.521 56.708 58.100 0.214 0.000 1.042 269 Y CB 1.881 40.427 38.460 0.142 0.000 1.289 269 Y HN 0.295 nan 8.280 nan 0.000 0.471 270 Y N 2.612 122.767 120.300 -0.242 0.000 2.361 270 Y HA 0.674 5.224 4.550 0.002 0.000 0.337 270 Y C -1.700 174.018 175.900 -0.303 0.000 0.965 270 Y CA -1.254 56.454 58.100 -0.652 0.000 1.091 270 Y CB 0.995 38.716 38.460 -1.231 0.000 1.182 270 Y HN 0.495 nan 8.280 nan 0.000 0.450 271 L N 5.891 126.607 121.223 -0.845 0.000 2.272 271 L HA 0.288 4.629 4.340 0.002 0.000 0.289 271 L C 0.023 176.436 176.870 -0.762 0.000 1.032 271 L CA -0.902 53.589 54.840 -0.583 0.000 0.810 271 L CB 0.964 42.791 42.059 -0.386 0.000 1.205 271 L HN 0.633 nan 8.230 nan 0.000 0.422 272 D N 2.316 122.449 120.400 -0.444 0.000 2.658 272 D HA -0.082 4.559 4.640 0.002 0.000 0.230 272 D C 0.957 177.110 176.300 -0.245 0.000 1.118 272 D CA 0.513 54.355 54.000 -0.264 0.000 0.848 272 D CB 1.430 42.142 40.800 -0.146 0.000 1.160 272 D HN 0.739 nan 8.370 nan 0.000 0.497 273 A N 6.112 128.841 122.820 -0.151 0.000 1.908 273 A HA -0.209 4.112 4.320 0.002 0.000 0.218 273 A C 2.023 179.565 177.584 -0.071 0.000 1.181 273 A CA 1.127 53.110 52.037 -0.090 0.000 0.627 273 A CB -0.032 18.976 19.000 0.012 0.000 0.818 273 A HN 0.524 nan 8.150 nan 0.000 0.445 274 K N 0.068 120.434 120.400 -0.057 0.000 1.984 274 K HA -0.033 4.288 4.320 0.002 0.000 0.219 274 K C 1.327 177.846 176.600 -0.136 0.000 1.033 274 K CA 1.084 57.332 56.287 -0.065 0.000 0.983 274 K CB -0.743 31.729 32.500 -0.046 0.000 0.762 274 K HN 0.415 nan 8.250 nan 0.000 0.445 275 E N 0.385 120.487 120.200 -0.162 0.000 2.463 275 E HA 0.060 4.411 4.350 0.002 0.000 0.191 275 E C 0.956 177.418 176.600 -0.230 0.000 1.083 275 E CA 0.484 56.735 56.400 -0.248 0.000 0.872 275 E CB -0.150 29.427 29.700 -0.204 0.000 0.966 275 E HN 0.624 nan 8.360 nan 0.000 0.491 276 G N 1.421 110.100 108.800 -0.202 0.000 2.238 276 G HA2 -0.396 3.565 3.960 0.002 0.000 0.270 276 G HA3 -0.396 3.565 3.960 0.002 0.000 0.270 276 G C 0.682 175.461 174.900 -0.201 0.000 0.977 276 G CA 0.625 45.628 45.100 -0.162 0.000 0.639 276 G HN 0.584 nan 8.290 nan 0.000 0.544 277 A N 0.324 122.958 122.820 -0.311 0.000 2.407 277 A HA 0.645 4.966 4.320 0.002 0.000 0.248 277 A C 0.809 178.179 177.584 -0.358 0.000 1.082 277 A CA 0.572 52.236 52.037 -0.621 0.000 0.785 277 A CB 0.295 18.994 19.000 -0.501 0.000 1.020 277 A HN 1.204 nan 8.150 nan 0.000 0.489 278 M N 3.485 122.912 119.600 -0.289 0.000 2.284 278 M HA 0.168 4.649 4.480 0.002 0.000 0.351 278 M C -0.522 175.731 176.300 -0.079 0.000 1.443 278 M CA 0.178 55.422 55.300 -0.093 0.000 1.031 278 M CB -0.070 32.559 32.600 0.048 0.000 1.893 278 M HN 0.464 nan 8.290 nan 0.000 0.456 279 V N 4.691 124.576 119.914 -0.049 0.000 2.924 279 V HA 0.305 4.426 4.120 0.002 0.000 0.305 279 V C 0.209 176.277 176.094 -0.044 0.000 1.073 279 V CA -0.014 62.273 62.300 -0.022 0.000 1.098 279 V CB 1.519 33.384 31.823 0.069 0.000 1.000 279 V HN 0.923 nan 8.190 nan 0.000 0.484 280 S N 3.660 119.318 115.700 -0.071 0.000 2.566 280 S HA 0.372 4.843 4.470 0.002 0.000 0.273 280 S C -0.235 174.282 174.600 -0.140 0.000 1.157 280 S CA -0.420 57.718 58.200 -0.103 0.000 0.938 280 S CB 0.516 63.684 63.200 -0.054 0.000 1.087 280 S HN 1.022 nan 8.310 nan 0.000 0.474 281 N N 2.055 120.607 118.700 -0.248 0.000 2.681 281 N HA -0.180 4.560 4.740 0.002 0.000 0.259 281 N C -0.598 174.764 175.510 -0.246 0.000 1.066 281 N CA 0.596 53.494 53.050 -0.254 0.000 0.717 281 N CB -1.111 37.341 38.487 -0.058 0.000 0.885 281 N HN 0.927 nan 8.380 nan 0.000 0.547 282 A N 1.029 123.578 122.820 -0.451 0.000 2.599 282 A HA 0.725 5.046 4.320 0.002 0.000 0.290 282 A C -1.430 175.950 177.584 -0.339 0.000 1.101 282 A CA -0.574 51.313 52.037 -0.250 0.000 0.674 282 A CB 0.868 19.824 19.000 -0.074 0.000 1.277 282 A HN 0.208 nan 8.150 nan 0.000 0.419 283 F N 1.183 121.204 119.950 0.118 0.000 2.388 283 F HA 0.520 5.048 4.527 0.002 0.000 0.358 283 F C 0.051 176.051 175.800 0.334 0.000 1.122 283 F CA -0.532 57.616 58.000 0.247 0.000 1.056 283 F CB 1.494 40.569 39.000 0.124 0.000 1.155 283 F HN 0.216 nan 8.300 nan 0.000 0.461 284 I N 3.376 124.212 120.570 0.444 0.000 2.336 284 I HA 0.180 4.351 4.170 0.002 0.000 0.292 284 I C 0.173 176.480 176.117 0.317 0.000 0.991 284 I CA -0.700 60.732 61.300 0.220 0.000 1.227 284 I CB 1.315 39.148 38.000 -0.277 0.000 1.366 284 I HN 0.650 nan 8.210 nan 0.000 0.466 285 Q N 4.316 124.155 119.800 0.064 0.000 2.395 285 Q HA 0.109 4.450 4.340 0.002 0.000 0.271 285 Q C 0.222 176.114 176.000 -0.179 0.000 1.026 285 Q CA -0.102 55.415 55.803 -0.476 0.000 0.900 285 Q CB 0.858 29.158 28.738 -0.730 0.000 1.266 285 Q HN 0.786 nan 8.270 nan 0.000 0.430 286 S N 2.612 118.153 115.700 -0.265 0.000 2.592 286 S HA 0.368 4.839 4.470 0.002 0.000 0.271 286 S C 1.096 175.644 174.600 -0.085 0.000 1.326 286 S CA -0.267 57.891 58.200 -0.070 0.000 1.024 286 S CB 1.371 64.480 63.200 -0.151 0.000 0.921 286 S HN 0.840 nan 8.310 nan 0.000 0.527 287 A N 2.481 125.286 122.820 -0.025 0.000 1.893 287 A HA -0.293 4.028 4.320 0.002 0.000 0.222 287 A C 1.691 179.240 177.584 -0.057 0.000 1.309 287 A CA 2.454 54.476 52.037 -0.026 0.000 0.681 287 A CB -1.768 17.209 19.000 -0.037 0.000 0.842 287 A HN 1.067 nan 8.150 nan 0.000 0.468 288 D N -1.214 119.139 120.400 -0.078 0.000 2.378 288 D HA 0.273 4.914 4.640 0.002 0.000 0.227 288 D C 1.091 177.321 176.300 -0.117 0.000 1.012 288 D CA 0.918 54.869 54.000 -0.083 0.000 0.905 288 D CB -1.226 39.528 40.800 -0.078 0.000 0.895 288 D HN 1.192 nan 8.370 nan 0.000 0.532 289 G N -0.596 108.104 108.800 -0.167 0.000 2.323 289 G HA2 -0.317 3.644 3.960 0.002 0.000 0.292 289 G HA3 -0.317 3.644 3.960 0.002 0.000 0.292 289 G C 0.758 175.512 174.900 -0.243 0.000 1.040 289 G CA 0.798 45.755 45.100 -0.238 0.000 0.942 289 G HN 0.414 nan 8.290 nan 0.000 0.506 290 T N -1.549 112.853 114.554 -0.253 0.000 2.955 290 T HA 0.518 4.869 4.350 0.002 0.000 0.251 290 T C 1.308 175.861 174.700 -0.246 0.000 1.002 290 T CA 1.514 63.494 62.100 -0.200 0.000 0.970 290 T CB 0.377 69.162 68.868 -0.140 0.000 1.091 290 T HN 1.328 nan 8.240 nan 0.000 0.495 291 G N -0.584 107.984 108.800 -0.386 0.000 2.782 291 G HA2 0.562 4.523 3.960 0.002 0.000 0.304 291 G HA3 0.562 4.523 3.960 0.002 0.000 0.304 291 G C -2.192 172.312 174.900 -0.661 0.000 1.315 291 G CA -0.826 44.049 45.100 -0.375 0.000 0.791 291 G HN 0.216 nan 8.290 nan 0.000 0.519 292 W N -1.558 119.612 121.300 -0.216 0.000 3.029 292 W HA 0.735 5.396 4.660 0.002 0.000 0.339 292 W C -1.543 174.845 176.519 -0.218 0.000 1.198 292 W CA -0.829 56.459 57.345 -0.095 0.000 1.148 292 W CB 1.611 31.122 29.460 0.085 0.000 1.451 292 W HN 0.434 nan 8.180 nan 0.000 0.564 293 Y N 1.071 121.653 120.300 0.469 0.000 2.391 293 Y HA 0.339 4.890 4.550 0.002 0.000 0.341 293 Y C -0.747 175.400 175.900 0.412 0.000 0.965 293 Y CA -1.313 56.998 58.100 0.351 0.000 1.067 293 Y CB 1.721 40.302 38.460 0.202 0.000 1.199 293 Y HN 0.342 nan 8.280 nan 0.000 0.450 294 Y N 4.071 124.580 120.300 0.348 0.000 2.323 294 Y HA 0.617 5.168 4.550 0.002 0.000 0.331 294 Y C -1.301 174.610 175.900 0.018 0.000 1.092 294 Y CA -1.085 57.014 58.100 -0.002 0.000 1.150 294 Y CB 0.741 39.108 38.460 -0.155 0.000 1.200 294 Y HN 0.517 nan 8.280 nan 0.000 0.472 295 L N 7.342 127.995 121.223 -0.951 0.000 2.280 295 L HA 0.408 4.749 4.340 0.002 0.000 0.287 295 L C 0.031 176.322 176.870 -0.964 0.000 1.023 295 L CA -0.797 53.660 54.840 -0.639 0.000 0.819 295 L CB 1.207 43.054 42.059 -0.353 0.000 1.212 295 L HN 0.660 nan 8.230 nan 0.000 0.420 296 K N 3.531 123.651 120.400 -0.466 0.000 2.229 296 K HA 0.007 4.328 4.320 0.002 0.000 0.250 296 K C -1.555 174.946 176.600 -0.165 0.000 1.016 296 K CA -0.958 55.222 56.287 -0.177 0.000 0.866 296 K CB 0.165 32.656 32.500 -0.015 0.000 1.028 296 K HN 0.253 nan 8.250 nan 0.000 0.514 297 P HA -0.149 nan 4.420 nan 0.000 0.220 297 P C 0.039 177.317 177.300 -0.037 0.000 1.148 297 P CA 1.289 64.369 63.100 -0.034 0.000 0.803 297 P CB 0.080 31.784 31.700 0.005 0.000 0.782 298 D N -2.181 118.197 120.400 -0.038 0.000 2.328 298 D HA 0.119 4.760 4.640 0.002 0.000 0.221 298 D C 1.436 177.722 176.300 -0.024 0.000 1.072 298 D CA 0.372 54.355 54.000 -0.029 0.000 0.850 298 D CB -0.885 39.897 40.800 -0.030 0.000 0.922 298 D HN 0.189 nan 8.370 nan 0.000 0.516 299 G N 0.243 109.011 108.800 -0.053 0.000 2.253 299 G HA2 -0.302 3.659 3.960 0.002 0.000 0.251 299 G HA3 -0.302 3.659 3.960 0.002 0.000 0.251 299 G C 0.586 175.372 174.900 -0.189 0.000 0.998 299 G CA 0.522 45.609 45.100 -0.022 0.000 0.621 299 G HN 0.759 nan 8.290 nan 0.000 0.524 300 T N -0.323 114.060 114.554 -0.285 0.000 2.918 300 T HA 0.568 4.919 4.350 0.002 0.000 0.302 300 T C 0.501 175.064 174.700 -0.228 0.000 1.045 300 T CA -0.060 61.757 62.100 -0.472 0.000 1.114 300 T CB 2.296 70.986 68.868 -0.295 0.000 0.965 300 T HN 1.191 nan 8.240 nan 0.000 0.540 301 L N 2.334 123.475 121.223 -0.137 0.000 2.410 301 L HA 0.504 4.845 4.340 0.002 0.000 0.273 301 L C 0.417 177.325 176.870 0.063 0.000 1.152 301 L CA -0.144 54.730 54.840 0.058 0.000 0.855 301 L CB -0.306 41.861 42.059 0.180 0.000 1.129 301 L HN 0.916 nan 8.230 nan 0.000 0.463 302 A N 4.142 127.038 122.820 0.127 0.000 2.350 302 A HA 0.297 4.618 4.320 0.002 0.000 0.293 302 A C 0.464 178.145 177.584 0.161 0.000 1.231 302 A CA -0.095 52.038 52.037 0.162 0.000 0.883 302 A CB -0.288 18.907 19.000 0.325 0.000 1.133 302 A HN 0.829 nan 8.150 nan 0.000 0.533 303 D N 1.946 122.411 120.400 0.108 0.000 2.340 303 D HA 0.028 4.669 4.640 0.002 0.000 0.217 303 D C 0.447 176.800 176.300 0.088 0.000 1.081 303 D CA 0.143 54.211 54.000 0.113 0.000 0.842 303 D CB 0.224 41.078 40.800 0.090 0.000 0.934 303 D HN 0.573 nan 8.370 nan 0.000 0.511 304 R N 1.051 121.589 120.500 0.062 0.000 2.522 304 R HA 0.199 4.540 4.340 0.002 0.000 0.314 304 R C -2.638 173.648 176.300 -0.024 0.000 1.178 304 R CA -0.891 55.227 56.100 0.030 0.000 1.294 304 R CB 1.339 31.649 30.300 0.016 0.000 1.345 304 R HN 0.137 nan 8.270 nan 0.000 0.710 305 P HA -0.032 nan 4.420 nan 0.000 0.267 305 P C -0.717 176.357 177.300 -0.376 0.000 1.200 305 P CA 0.396 63.338 63.100 -0.264 0.000 0.772 305 P CB 0.943 32.466 31.700 -0.295 0.000 0.855 306 E N 1.551 121.456 120.200 -0.492 0.000 2.199 306 E HA 0.491 4.842 4.350 0.002 0.000 0.269 306 E C -0.903 175.402 176.600 -0.491 0.000 0.899 306 E CA -0.498 55.701 56.400 -0.335 0.000 0.772 306 E CB 1.201 30.799 29.700 -0.171 0.000 1.155 306 E HN 0.342 nan 8.360 nan 0.000 0.408 307 F N 0.739 120.660 119.950 -0.047 0.000 2.469 307 F HA 0.408 4.936 4.527 0.001 0.000 0.332 307 F C 0.341 176.114 175.800 -0.045 0.000 1.103 307 F CA -0.649 57.320 58.000 -0.051 0.000 0.979 307 F CB 2.280 41.251 39.000 -0.049 0.000 1.137 307 F HN 0.189 nan 8.300 nan 0.000 0.463 308 T N 2.812 117.456 114.554 0.151 0.000 2.840 308 T HA 0.508 4.858 4.350 0.002 0.000 0.287 308 T C -1.009 173.729 174.700 0.062 0.000 0.991 308 T CA -0.537 61.606 62.100 0.071 0.000 0.964 308 T CB 1.450 70.334 68.868 0.027 0.000 0.954 308 T HN 0.252 nan 8.240 nan 0.000 0.438 309 V N 4.531 124.464 119.914 0.031 0.000 2.357 309 V HA 0.337 4.458 4.120 0.002 0.000 0.284 309 V C 0.263 176.354 176.094 -0.004 0.000 1.018 309 V CA -0.821 61.481 62.300 0.004 0.000 0.841 309 V CB 1.393 33.201 31.823 -0.025 0.000 0.991 309 V HN 0.833 nan 8.190 nan 0.000 0.437 310 E N 7.077 127.274 120.200 -0.004 0.000 2.349 310 E HA 0.227 4.578 4.350 0.002 0.000 0.265 310 E C -1.329 175.263 176.600 -0.013 0.000 1.064 310 E CA -1.577 54.819 56.400 -0.007 0.000 0.886 310 E CB 0.871 30.568 29.700 -0.004 0.000 1.036 310 E HN 0.408 nan 8.360 nan 0.000 0.413 311 P HA -0.287 nan 4.420 nan 0.000 0.222 311 P C 0.709 177.998 177.300 -0.019 0.000 1.157 311 P CA 1.789 64.880 63.100 -0.015 0.000 0.905 311 P CB 0.017 31.710 31.700 -0.012 0.000 0.792 312 D N -1.734 118.656 120.400 -0.017 0.000 2.324 312 D HA 0.090 4.731 4.640 0.002 0.000 0.235 312 D C 1.395 177.679 176.300 -0.026 0.000 1.095 312 D CA 0.566 54.554 54.000 -0.020 0.000 0.871 312 D CB -0.713 40.078 40.800 -0.015 0.000 0.906 312 D HN 0.388 nan 8.370 nan 0.000 0.522 313 G N 0.093 108.875 108.800 -0.031 0.000 2.194 313 G HA2 -0.265 3.695 3.960 0.002 0.000 0.236 313 G HA3 -0.265 3.695 3.960 0.002 0.000 0.236 313 G C 0.042 174.917 174.900 -0.041 0.000 0.987 313 G CA 0.018 45.092 45.100 -0.043 0.000 0.635 313 G HN 0.463 nan 8.290 nan 0.000 0.520 314 L N 1.885 123.094 121.223 -0.023 0.000 2.559 314 L HA 0.536 4.877 4.340 0.002 0.000 0.274 314 L C 0.486 177.355 176.870 -0.002 0.000 1.205 314 L CA 0.386 55.219 54.840 -0.011 0.000 0.907 314 L CB 0.239 42.297 42.059 -0.001 0.000 1.153 314 L HN 0.225 nan 8.230 nan 0.000 0.490 315 I N 4.212 124.789 120.570 0.011 0.000 2.441 315 I HA 0.442 4.613 4.170 0.002 0.000 0.295 315 I C 0.002 176.176 176.117 0.094 0.000 0.994 315 I CA -0.468 60.864 61.300 0.053 0.000 1.144 315 I CB 1.782 39.800 38.000 0.031 0.000 1.314 315 I HN 0.692 nan 8.210 nan 0.000 0.445 316 T N 3.078 117.691 114.554 0.099 0.000 2.861 316 T HA 0.783 5.134 4.350 0.002 0.000 0.287 316 T C -0.506 174.179 174.700 -0.024 0.000 1.003 316 T CA -0.662 61.464 62.100 0.043 0.000 0.977 316 T CB 1.746 70.619 68.868 0.007 0.000 0.996 316 T HN 0.215 nan 8.240 nan 0.000 0.448 317 V N 2.080 121.894 119.914 -0.167 0.000 3.177 317 V HA 0.798 4.919 4.120 0.002 0.000 0.319 317 V C 0.064 175.901 176.094 -0.427 0.000 1.125 317 V CA -1.001 61.000 62.300 -0.499 0.000 1.029 317 V CB 1.825 33.022 31.823 -1.043 0.000 1.119 317 V HN 1.050 nan 8.190 nan 0.000 0.452 318 K N 0.000 120.096 120.400 -0.507 0.000 2.780 318 K HA 0.000 4.321 4.320 0.002 0.000 0.191 318 K CA 0.000 56.126 56.287 -0.268 0.000 0.838 318 K CB 0.000 32.392 32.500 -0.180 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543