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_F DATA FIRST_RESID 185 DATA SEQUENCE GGIVHSDGSY PKDKFEKING TWYYFDSSGY MLADRWRKHT DGNWYWFDNS DATA SEQUENCE GEMATGWKKI ADKWYYFNEE GAMKTGWVKY KDTWYYLDAK EGAMVSNAFI DATA SEQUENCE QSADGTGWYY LKPDGTLADR PEFTVEPDGL ITVK 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 185 G HA2 0.000 nan 3.960 nan 0.000 0.244 185 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 185 G C 0.000 174.817 174.900 -0.139 0.000 0.946 185 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 186 G N -0.363 108.361 108.800 -0.128 0.000 2.474 186 G HA2 0.535 4.494 3.960 -0.001 0.000 0.205 186 G HA3 0.535 4.494 3.960 -0.001 0.000 0.205 186 G C -0.038 174.652 174.900 -0.350 0.000 1.934 186 G CA -0.103 44.855 45.100 -0.237 0.000 0.713 186 G HN 0.612 nan 8.290 nan 0.000 0.773 187 I N 0.677 120.925 120.570 -0.536 0.000 2.577 187 I HA 0.609 4.779 4.170 -0.001 0.000 0.305 187 I C -0.916 174.931 176.117 -0.450 0.000 0.986 187 I CA -0.972 60.047 61.300 -0.468 0.000 1.189 187 I CB 2.280 39.974 38.000 -0.510 0.000 1.355 187 I HN -0.062 nan 8.210 nan 0.000 0.476 188 V N 3.717 123.385 119.914 -0.410 0.000 2.711 188 V HA 0.268 4.388 4.120 -0.001 0.000 0.304 188 V C -0.676 175.203 176.094 -0.358 0.000 1.097 188 V CA -0.803 61.297 62.300 -0.332 0.000 0.906 188 V CB 1.719 33.433 31.823 -0.181 0.000 1.015 188 V HN 0.694 nan 8.190 nan 0.000 0.427 189 H N 1.346 120.381 119.070 -0.059 0.000 2.509 189 H HA 0.295 4.851 4.556 -0.001 0.000 0.360 189 H C 1.573 176.872 175.328 -0.048 0.000 1.398 189 H CA 0.282 56.294 56.048 -0.060 0.000 1.429 189 H CB 0.697 30.420 29.762 -0.065 0.000 1.611 189 H HN 0.710 nan 8.280 nan 0.000 0.606 190 S N -0.116 115.641 115.700 0.095 0.000 2.383 190 S HA -0.210 4.260 4.470 -0.001 0.000 0.227 190 S C 1.624 176.240 174.600 0.027 0.000 1.026 190 S CA 1.236 59.455 58.200 0.032 0.000 0.981 190 S CB -0.243 62.966 63.200 0.016 0.000 0.818 190 S HN 0.855 nan 8.310 nan 0.000 0.472 191 D N 1.366 121.788 120.400 0.036 0.000 2.350 191 D HA 0.085 4.724 4.640 -0.001 0.000 0.216 191 D C 1.557 177.867 176.300 0.016 0.000 0.968 191 D CA 1.203 55.209 54.000 0.010 0.000 0.894 191 D CB -0.795 39.995 40.800 -0.018 0.000 0.909 191 D HN 0.719 nan 8.370 nan 0.000 0.520 192 G N -0.145 108.681 108.800 0.043 0.000 2.213 192 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.226 192 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.226 192 G C 0.415 175.358 174.900 0.072 0.000 0.992 192 G CA 0.454 45.581 45.100 0.046 0.000 0.632 192 G HN 0.840 nan 8.290 nan 0.000 0.511 193 S N 0.237 115.962 115.700 0.042 0.000 2.600 193 S HA 0.697 5.166 4.470 -0.001 0.000 0.265 193 S C -0.143 174.493 174.600 0.060 0.000 1.325 193 S CA 0.454 58.609 58.200 -0.076 0.000 1.002 193 S CB 1.002 64.153 63.200 -0.082 0.000 0.921 193 S HN 1.666 nan 8.310 nan 0.000 0.554 194 Y N -3.265 117.040 120.300 0.008 0.000 2.562 194 Y HA 0.726 5.276 4.550 -0.001 0.000 0.345 194 Y C -3.365 172.475 175.900 -0.101 0.000 1.045 194 Y CA -3.288 54.732 58.100 -0.134 0.000 1.028 194 Y CB -0.302 38.014 38.460 -0.239 0.000 1.297 194 Y HN 0.387 nan 8.280 nan 0.000 0.463 195 P HA 0.142 nan 4.420 nan 0.000 0.261 195 P C -1.209 176.098 177.300 0.012 0.000 1.183 195 P CA 0.102 63.168 63.100 -0.057 0.000 0.761 195 P CB 0.418 31.964 31.700 -0.255 0.000 0.785 196 K N 2.316 122.724 120.400 0.013 0.000 2.292 196 K HA 0.244 4.563 4.320 -0.001 0.000 0.257 196 K C -0.567 176.024 176.600 -0.015 0.000 0.940 196 K CA -0.748 55.564 56.287 0.042 0.000 0.811 196 K CB 1.094 33.613 32.500 0.032 0.000 1.120 196 K HN 0.336 nan 8.250 nan 0.000 0.428 197 D N 2.758 123.124 120.400 -0.057 0.000 2.890 197 D HA -0.214 4.425 4.640 -0.001 0.000 0.226 197 D C -1.210 174.987 176.300 -0.173 0.000 1.207 197 D CA 1.472 55.414 54.000 -0.098 0.000 0.764 197 D CB -0.334 40.511 40.800 0.075 0.000 0.948 197 D HN 0.590 nan 8.370 nan 0.000 0.404 198 K N -0.170 119.844 120.400 -0.644 0.000 2.660 198 K HA 0.309 4.629 4.320 -0.001 0.000 0.285 198 K C -0.878 175.461 176.600 -0.435 0.000 0.997 198 K CA -0.976 55.115 56.287 -0.327 0.000 0.861 198 K CB 0.195 32.711 32.500 0.026 0.000 1.469 198 K HN -0.067 nan 8.250 nan 0.000 0.395 199 F N 1.127 121.149 119.950 0.121 0.000 2.472 199 F HA 0.332 4.859 4.527 -0.001 0.000 0.312 199 F C 0.282 176.318 175.800 0.393 0.000 1.256 199 F CA 1.036 59.229 58.000 0.323 0.000 1.275 199 F CB 0.634 39.824 39.000 0.316 0.000 1.228 199 F HN 0.741 nan 8.300 nan 0.000 0.567 200 E N 0.973 121.640 120.200 0.778 0.000 2.879 200 E HA 0.125 4.475 4.350 -0.001 0.000 0.345 200 E C -1.433 175.258 176.600 0.152 0.000 0.955 200 E CA -0.634 56.016 56.400 0.418 0.000 0.801 200 E CB 0.873 30.802 29.700 0.383 0.000 1.324 200 E HN 0.407 nan 8.360 nan 0.000 0.417 201 K N 5.189 125.291 120.400 -0.497 0.000 2.264 201 K HA 0.485 4.805 4.320 -0.001 0.000 0.277 201 K C -0.697 175.714 176.600 -0.314 0.000 1.067 201 K CA -0.341 55.423 56.287 -0.872 0.000 0.900 201 K CB 0.410 31.855 32.500 -1.758 0.000 1.124 201 K HN 0.494 nan 8.250 nan 0.000 0.469 202 I N 4.024 124.569 120.570 -0.042 0.000 2.377 202 I HA 0.126 4.296 4.170 -0.001 0.000 0.293 202 I C 0.251 176.390 176.117 0.038 0.000 0.987 202 I CA -0.752 60.565 61.300 0.029 0.000 1.185 202 I CB 1.454 39.516 38.000 0.104 0.000 1.341 202 I HN 0.857 nan 8.210 nan 0.000 0.455 203 N N 4.436 123.125 118.700 -0.019 0.000 2.678 203 N HA -0.259 4.480 4.740 -0.001 0.000 0.249 203 N C 0.944 176.440 175.510 -0.023 0.000 1.119 203 N CA 0.563 53.607 53.050 -0.011 0.000 0.718 203 N CB -0.572 37.928 38.487 0.020 0.000 1.060 203 N HN 1.173 nan 8.380 nan 0.000 0.552 204 G N -2.086 106.663 108.800 -0.085 0.000 2.213 204 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.236 204 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.236 204 G C 0.116 174.928 174.900 -0.145 0.000 0.991 204 G CA 0.479 45.516 45.100 -0.104 0.000 0.629 204 G HN 0.367 nan 8.290 nan 0.000 0.517 205 T N 0.516 114.978 114.554 -0.154 0.000 2.807 205 T HA 0.491 4.840 4.350 -0.001 0.000 0.279 205 T C -0.506 173.947 174.700 -0.412 0.000 0.993 205 T CA -0.376 61.576 62.100 -0.246 0.000 0.970 205 T CB 0.917 69.621 68.868 -0.273 0.000 0.950 205 T HN 0.285 nan 8.240 nan 0.000 0.441 206 W N 3.650 124.813 121.300 -0.228 0.000 2.368 206 W HA 0.442 5.102 4.660 -0.001 0.000 0.316 206 W C -0.355 176.036 176.519 -0.214 0.000 1.375 206 W CA -0.281 57.017 57.345 -0.078 0.000 1.261 206 W CB 0.209 29.696 29.460 0.046 0.000 1.298 206 W HN 0.620 nan 8.180 nan 0.000 0.539 207 Y N 1.630 122.166 120.300 0.393 0.000 2.633 207 Y HA 0.464 5.014 4.550 -0.001 0.000 0.339 207 Y C -0.953 174.903 175.900 -0.074 0.000 1.045 207 Y CA -1.724 56.411 58.100 0.060 0.000 1.098 207 Y CB 1.434 39.735 38.460 -0.265 0.000 1.296 207 Y HN 0.257 nan 8.280 nan 0.000 0.494 208 Y N 1.271 121.168 120.300 -0.672 0.000 2.361 208 Y HA 0.596 5.145 4.550 -0.001 0.000 0.337 208 Y C -1.944 173.355 175.900 -1.001 0.000 0.965 208 Y CA -1.716 55.821 58.100 -0.939 0.000 1.091 208 Y CB 0.795 38.388 38.460 -1.445 0.000 1.182 208 Y HN 0.441 nan 8.280 nan 0.000 0.450 209 F N 5.140 124.534 119.950 -0.926 0.000 2.415 209 F HA 0.287 4.814 4.527 -0.000 0.000 0.348 209 F C 0.360 175.827 175.800 -0.554 0.000 1.119 209 F CA -0.995 56.670 58.000 -0.558 0.000 1.069 209 F CB 0.734 39.514 39.000 -0.367 0.000 1.124 209 F HN 0.576 nan 8.300 nan 0.000 0.472 210 D N 0.232 120.561 120.400 -0.119 0.000 2.356 210 D HA 0.032 4.671 4.640 -0.001 0.000 0.258 210 D C 1.181 177.518 176.300 0.062 0.000 1.279 210 D CA -0.118 53.888 54.000 0.010 0.000 1.016 210 D CB -0.055 40.781 40.800 0.060 0.000 1.107 210 D HN 0.391 nan 8.370 nan 0.000 0.544 211 S N -1.201 114.555 115.700 0.093 0.000 2.419 211 S HA -0.141 4.329 4.470 -0.001 0.000 0.233 211 S C 1.714 176.408 174.600 0.157 0.000 1.016 211 S CA 0.942 59.204 58.200 0.103 0.000 0.974 211 S CB -0.471 62.780 63.200 0.086 0.000 0.786 211 S HN 0.430 nan 8.310 nan 0.000 0.492 212 S N 0.279 116.096 115.700 0.195 0.000 2.575 212 S HA 0.453 4.923 4.470 -0.001 0.000 0.215 212 S C 1.424 176.184 174.600 0.267 0.000 0.966 212 S CA 0.344 58.715 58.200 0.285 0.000 0.911 212 S CB 0.253 63.630 63.200 0.296 0.000 0.780 212 S HN 0.902 nan 8.310 nan 0.000 0.514 213 G N 0.657 109.573 108.800 0.194 0.000 2.141 213 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.242 213 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.242 213 G C -0.252 174.572 174.900 -0.127 0.000 0.982 213 G CA -0.304 44.791 45.100 -0.008 0.000 0.662 213 G HN 0.477 nan 8.290 nan 0.000 0.527 214 Y N 0.672 120.958 120.300 -0.022 0.000 2.334 214 Y HA 0.623 5.173 4.550 -0.000 0.000 0.328 214 Y C 1.202 177.010 175.900 -0.153 0.000 1.130 214 Y CA -0.715 57.351 58.100 -0.057 0.000 1.163 214 Y CB 0.970 39.370 38.460 -0.100 0.000 1.207 214 Y HN 0.377 nan 8.280 nan 0.000 0.471 215 M N 3.106 122.603 119.600 -0.172 0.000 2.219 215 M HA 0.357 4.837 4.480 -0.001 0.000 0.353 215 M C -1.204 174.860 176.300 -0.393 0.000 1.304 215 M CA 0.080 55.014 55.300 -0.610 0.000 1.115 215 M CB 0.276 32.448 32.600 -0.714 0.000 1.664 215 M HN 0.463 nan 8.290 nan 0.000 0.459 216 L N 4.156 125.062 121.223 -0.528 0.000 2.455 216 L HA 0.523 4.862 4.340 -0.001 0.000 0.272 216 L C 0.177 176.818 176.870 -0.383 0.000 1.174 216 L CA -0.256 54.318 54.840 -0.444 0.000 0.869 216 L CB 0.551 42.211 42.059 -0.665 0.000 1.130 216 L HN 0.990 nan 8.230 nan 0.000 0.474 217 A N 2.086 124.768 122.820 -0.231 0.000 2.422 217 A HA 0.499 4.818 4.320 -0.001 0.000 0.302 217 A C -0.266 177.202 177.584 -0.193 0.000 1.041 217 A CA -0.501 51.415 52.037 -0.201 0.000 0.708 217 A CB 1.140 20.055 19.000 -0.141 0.000 1.257 217 A HN 0.823 nan 8.150 nan 0.000 0.414 218 D N -0.173 120.037 120.400 -0.316 0.000 2.689 218 D HA -0.147 4.493 4.640 -0.001 0.000 0.237 218 D C -0.029 176.220 176.300 -0.085 0.000 1.148 218 D CA 1.864 55.737 54.000 -0.213 0.000 0.656 218 D CB -0.881 39.902 40.800 -0.028 0.000 1.050 218 D HN 0.674 nan 8.370 nan 0.000 0.426 219 R N -0.836 119.529 120.500 -0.225 0.000 2.707 219 R HA 0.563 4.903 4.340 -0.001 0.000 0.272 219 R C -1.029 175.380 176.300 0.180 0.000 1.011 219 R CA -0.789 55.356 56.100 0.075 0.000 0.893 219 R CB 1.206 31.554 30.300 0.079 0.000 1.233 219 R HN 0.032 nan 8.270 nan 0.000 0.464 220 W N 1.062 122.596 121.300 0.389 0.000 2.448 220 W HA 0.517 5.177 4.660 -0.001 0.000 0.339 220 W C 0.115 176.888 176.519 0.424 0.000 1.124 220 W CA -0.210 57.444 57.345 0.514 0.000 1.262 220 W CB 1.293 31.087 29.460 0.557 0.000 1.251 220 W HN 0.233 nan 8.180 nan 0.000 0.597 221 R N 2.469 123.379 120.500 0.684 0.000 2.510 221 R HA 0.271 4.611 4.340 -0.001 0.000 0.294 221 R C -1.201 175.118 176.300 0.031 0.000 1.056 221 R CA -0.860 55.408 56.100 0.280 0.000 0.918 221 R CB 0.796 31.188 30.300 0.154 0.000 1.187 221 R HN 0.116 nan 8.270 nan 0.000 0.437 222 K N 3.320 123.455 120.400 -0.440 0.000 2.183 222 K HA 0.150 4.469 4.320 -0.001 0.000 0.272 222 K C -0.928 175.528 176.600 -0.240 0.000 1.113 222 K CA -0.220 55.562 56.287 -0.843 0.000 0.949 222 K CB -0.368 31.409 32.500 -1.205 0.000 1.365 222 K HN 0.601 nan 8.250 nan 0.000 0.420 223 H N 1.375 120.375 119.070 -0.117 0.000 2.679 223 H HA 0.039 4.595 4.556 -0.001 0.000 0.369 223 H C 0.760 176.082 175.328 -0.010 0.000 1.178 223 H CA 0.815 56.853 56.048 -0.016 0.000 1.419 223 H CB 1.081 30.942 29.762 0.165 0.000 1.458 223 H HN 0.672 nan 8.280 nan 0.000 0.605 224 T N -0.915 113.365 114.554 -0.457 0.000 3.228 224 T HA -0.113 4.237 4.350 -0.001 0.000 0.261 224 T C 0.720 175.266 174.700 -0.257 0.000 1.171 224 T CA 0.655 62.558 62.100 -0.327 0.000 1.056 224 T CB -0.272 68.413 68.868 -0.305 0.000 0.938 224 T HN 0.702 nan 8.240 nan 0.000 0.539 225 D N 0.158 120.441 120.400 -0.195 0.000 2.363 225 D HA 0.203 4.843 4.640 -0.001 0.000 0.214 225 D C 1.574 177.898 176.300 0.040 0.000 1.093 225 D CA 0.306 54.302 54.000 -0.008 0.000 0.837 225 D CB -0.531 40.361 40.800 0.154 0.000 0.948 225 D HN 0.497 nan 8.370 nan 0.000 0.507 226 G N 0.436 109.241 108.800 0.007 0.000 2.179 226 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 226 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 226 G C -0.075 174.832 174.900 0.012 0.000 0.977 226 G CA 0.129 45.229 45.100 -0.001 0.000 0.641 226 G HN 0.528 nan 8.290 nan 0.000 0.533 227 N N -1.134 117.605 118.700 0.066 0.000 2.443 227 N HA 0.609 5.349 4.740 -0.001 0.000 0.293 227 N C -0.871 174.628 175.510 -0.019 0.000 1.159 227 N CA -0.745 52.314 53.050 0.014 0.000 0.904 227 N CB 0.931 39.356 38.487 -0.103 0.000 1.214 227 N HN 0.210 nan 8.380 nan 0.000 0.513 228 W N 1.226 122.516 121.300 -0.017 0.000 2.433 228 W HA 0.388 5.047 4.660 -0.000 0.000 0.315 228 W C -0.721 175.830 176.519 0.053 0.000 1.087 228 W CA -0.238 57.215 57.345 0.180 0.000 1.205 228 W CB 0.553 30.155 29.460 0.237 0.000 1.288 228 W HN 0.411 nan 8.180 nan 0.000 0.504 229 Y N 1.193 121.762 120.300 0.448 0.000 2.587 229 Y HA 0.545 5.095 4.550 -0.001 0.000 0.337 229 Y C -0.757 175.021 175.900 -0.204 0.000 1.065 229 Y CA -1.362 56.734 58.100 -0.006 0.000 1.126 229 Y CB 1.636 39.969 38.460 -0.212 0.000 1.279 229 Y HN 0.392 nan 8.280 nan 0.000 0.489 230 W N 2.227 122.928 121.300 -0.998 0.000 3.138 230 W HA 0.679 5.338 4.660 -0.001 0.000 0.331 230 W C -2.500 173.301 176.519 -1.197 0.000 1.166 230 W CA -1.488 55.174 57.345 -1.139 0.000 1.212 230 W CB 1.229 29.763 29.460 -1.543 0.000 1.399 230 W HN 0.255 nan 8.180 nan 0.000 0.514 231 F N 4.972 124.226 119.950 -1.161 0.000 2.493 231 F HA 0.275 4.801 4.527 -0.001 0.000 0.329 231 F C 0.720 175.610 175.800 -1.516 0.000 1.126 231 F CA -0.933 56.487 58.000 -0.966 0.000 0.937 231 F CB 1.034 39.707 39.000 -0.545 0.000 1.146 231 F HN 0.338 nan 8.300 nan 0.000 0.442 232 D N 0.348 120.124 120.400 -1.040 0.000 2.228 232 D HA -0.050 4.589 4.640 -0.001 0.000 0.259 232 D C 0.920 176.962 176.300 -0.431 0.000 1.249 232 D CA -0.075 53.383 54.000 -0.903 0.000 0.997 232 D CB 0.285 40.885 40.800 -0.333 0.000 1.151 232 D HN 0.390 nan 8.370 nan 0.000 0.536 233 N N -1.243 117.338 118.700 -0.197 0.000 2.331 233 N HA -0.138 4.601 4.740 -0.001 0.000 0.180 233 N C 1.219 176.688 175.510 -0.070 0.000 1.019 233 N CA 1.083 54.073 53.050 -0.099 0.000 0.881 233 N CB -0.080 38.392 38.487 -0.026 0.000 0.972 233 N HN 0.503 nan 8.380 nan 0.000 0.435 234 S N -1.052 114.618 115.700 -0.050 0.000 2.605 234 S HA 0.229 4.698 4.470 -0.001 0.000 0.217 234 S C 1.197 175.844 174.600 0.078 0.000 0.958 234 S CA 0.498 58.707 58.200 0.016 0.000 0.919 234 S CB 0.107 63.334 63.200 0.045 0.000 0.780 234 S HN 0.357 nan 8.310 nan 0.000 0.507 235 G N 1.274 110.068 108.800 -0.011 0.000 2.155 235 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 235 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 235 G C -0.201 174.768 174.900 0.116 0.000 0.983 235 G CA 0.380 45.506 45.100 0.043 0.000 0.676 235 G HN 0.871 nan 8.290 nan 0.000 0.528 236 E N 0.118 120.289 120.200 -0.048 0.000 2.229 236 E HA 0.539 4.888 4.350 -0.001 0.000 0.283 236 E C 1.025 177.542 176.600 -0.139 0.000 1.030 236 E CA -0.973 55.309 56.400 -0.197 0.000 0.836 236 E CB 0.379 29.963 29.700 -0.193 0.000 1.068 236 E HN 0.364 nan 8.360 nan 0.000 0.401 237 M N 4.299 123.871 119.600 -0.047 0.000 2.290 237 M HA 0.070 4.550 4.480 -0.001 0.000 0.356 237 M C -0.256 175.871 176.300 -0.289 0.000 1.448 237 M CA 0.060 55.231 55.300 -0.214 0.000 0.993 237 M CB 0.276 32.894 32.600 0.029 0.000 1.934 237 M HN 0.744 nan 8.290 nan 0.000 0.461 238 A N 4.543 127.059 122.820 -0.506 0.000 2.466 238 A HA 0.439 4.759 4.320 -0.001 0.000 0.238 238 A C 0.050 177.420 177.584 -0.357 0.000 1.074 238 A CA 0.082 51.842 52.037 -0.462 0.000 0.774 238 A CB 0.438 18.873 19.000 -0.941 0.000 1.015 238 A HN 0.856 nan 8.150 nan 0.000 0.498 239 T N -0.226 114.250 114.554 -0.129 0.000 3.012 239 T HA 0.613 4.963 4.350 -0.001 0.000 0.330 239 T C 0.205 174.909 174.700 0.007 0.000 1.321 239 T CA 0.990 63.055 62.100 -0.058 0.000 1.067 239 T CB 1.015 69.864 68.868 -0.033 0.000 1.235 239 T HN 2.619 nan 8.240 nan 0.000 0.479 240 G N 2.257 110.972 108.800 -0.142 0.000 2.553 240 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.242 240 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.242 240 G C -1.032 173.818 174.900 -0.084 0.000 1.277 240 G CA 0.007 45.068 45.100 -0.064 0.000 0.910 240 G HN 0.761 nan 8.290 nan 0.000 0.576 241 W N 1.220 122.643 121.300 0.207 0.000 2.376 241 W HA 0.735 5.395 4.660 -0.001 0.000 0.322 241 W C 0.458 177.170 176.519 0.322 0.000 1.160 241 W CA -0.299 57.194 57.345 0.247 0.000 1.218 241 W CB 1.377 30.886 29.460 0.082 0.000 1.205 241 W HN 0.321 nan 8.180 nan 0.000 0.559 242 K N 2.381 123.107 120.400 0.542 0.000 2.513 242 K HA 0.195 4.515 4.320 -0.001 0.000 0.251 242 K C -1.185 175.360 176.600 -0.091 0.000 0.939 242 K CA -1.240 55.182 56.287 0.226 0.000 0.793 242 K CB 2.266 34.832 32.500 0.110 0.000 1.241 242 K HN 0.413 nan 8.250 nan 0.000 0.431 243 K N 4.021 124.054 120.400 -0.612 0.000 2.219 243 K HA 0.310 4.630 4.320 -0.001 0.000 0.280 243 K C -0.548 175.723 176.600 -0.548 0.000 1.104 243 K CA -0.216 55.444 56.287 -1.045 0.000 0.925 243 K CB 0.026 31.614 32.500 -1.520 0.000 1.261 243 K HN 0.501 nan 8.250 nan 0.000 0.445 244 I N 4.032 124.380 120.570 -0.371 0.000 2.337 244 I HA 0.196 4.365 4.170 -0.001 0.000 0.285 244 I C 0.269 176.313 176.117 -0.121 0.000 1.041 244 I CA -0.302 60.760 61.300 -0.397 0.000 1.199 244 I CB 1.358 38.909 38.000 -0.748 0.000 1.370 244 I HN 0.838 nan 8.210 nan 0.000 0.470 245 A N 4.708 127.458 122.820 -0.117 0.000 2.846 245 A HA -0.219 4.100 4.320 -0.001 0.000 0.287 245 A C 0.800 178.353 177.584 -0.052 0.000 1.469 245 A CA 0.828 52.842 52.037 -0.040 0.000 0.757 245 A CB -1.595 17.423 19.000 0.029 0.000 1.033 245 A HN 0.902 nan 8.150 nan 0.000 0.516 246 D N -2.426 117.895 120.400 -0.131 0.000 2.876 246 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 246 D C 0.149 176.356 176.300 -0.154 0.000 1.014 246 D CA 2.158 56.077 54.000 -0.135 0.000 1.012 246 D CB -0.914 39.852 40.800 -0.056 0.000 1.080 246 D HN 0.955 nan 8.370 nan 0.000 0.438 247 K N -0.293 120.016 120.400 -0.151 0.000 2.270 247 K HA 0.441 4.761 4.320 -0.001 0.000 0.255 247 K C -0.430 176.004 176.600 -0.277 0.000 0.936 247 K CA -0.617 55.563 56.287 -0.179 0.000 0.809 247 K CB 1.372 33.776 32.500 -0.159 0.000 1.131 247 K HN -0.119 nan 8.250 nan 0.000 0.427 248 W N 1.911 123.081 121.300 -0.216 0.000 2.315 248 W HA 0.300 4.959 4.660 -0.001 0.000 0.316 248 W C -0.343 175.997 176.519 -0.298 0.000 1.211 248 W CA -0.026 57.272 57.345 -0.079 0.000 1.201 248 W CB 0.587 30.050 29.460 0.005 0.000 1.184 248 W HN 0.435 nan 8.180 nan 0.000 0.544 249 Y N 1.712 122.135 120.300 0.205 0.000 2.512 249 Y HA 0.344 4.893 4.550 -0.001 0.000 0.348 249 Y C -0.977 174.627 175.900 -0.493 0.000 0.990 249 Y CA -1.616 56.370 58.100 -0.190 0.000 1.033 249 Y CB 1.578 39.854 38.460 -0.308 0.000 1.259 249 Y HN 0.314 nan 8.280 nan 0.000 0.461 250 Y N 2.567 122.321 120.300 -0.910 0.000 2.364 250 Y HA 0.702 5.251 4.550 -0.001 0.000 0.340 250 Y C -1.965 173.324 175.900 -1.018 0.000 0.975 250 Y CA -1.839 55.508 58.100 -1.255 0.000 1.089 250 Y CB 0.795 38.183 38.460 -1.787 0.000 1.192 250 Y HN 0.457 nan 8.280 nan 0.000 0.454 251 F N 5.208 124.442 119.950 -1.193 0.000 2.507 251 F HA 0.346 4.873 4.527 -0.001 0.000 0.325 251 F C 0.067 175.245 175.800 -1.036 0.000 1.116 251 F CA -1.084 56.435 58.000 -0.802 0.000 0.930 251 F CB 1.167 39.894 39.000 -0.455 0.000 1.146 251 F HN 0.642 nan 8.300 nan 0.000 0.447 252 N N 0.840 119.280 118.700 -0.434 0.000 2.285 252 N HA 0.072 4.812 4.740 -0.001 0.000 0.262 252 N C 0.638 176.067 175.510 -0.136 0.000 1.299 252 N CA -0.257 52.657 53.050 -0.226 0.000 0.930 252 N CB 0.406 38.867 38.487 -0.044 0.000 1.157 252 N HN 0.515 nan 8.380 nan 0.000 0.532 253 E N -0.737 119.435 120.200 -0.047 0.000 2.118 253 E HA -0.129 4.221 4.350 -0.001 0.000 0.195 253 E C 0.732 177.285 176.600 -0.079 0.000 0.992 253 E CA 1.254 57.635 56.400 -0.032 0.000 0.804 253 E CB -0.160 29.546 29.700 0.010 0.000 0.741 253 E HN 0.568 nan 8.360 nan 0.000 0.458 254 E N -0.420 119.720 120.200 -0.100 0.000 2.485 254 E HA 0.061 4.410 4.350 -0.001 0.000 0.194 254 E C 1.047 177.542 176.600 -0.175 0.000 1.098 254 E CA 0.637 56.935 56.400 -0.171 0.000 0.878 254 E CB -0.022 29.598 29.700 -0.133 0.000 0.939 254 E HN 0.373 nan 8.360 nan 0.000 0.503 255 G N 0.972 109.688 108.800 -0.140 0.000 2.184 255 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.264 255 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.264 255 G C 0.561 175.339 174.900 -0.203 0.000 0.975 255 G CA 0.349 45.380 45.100 -0.116 0.000 0.642 255 G HN 0.558 nan 8.290 nan 0.000 0.536 256 A N 0.396 123.059 122.820 -0.262 0.000 2.354 256 A HA 0.718 5.037 4.320 -0.001 0.000 0.269 256 A C 0.642 178.179 177.584 -0.078 0.000 1.109 256 A CA 0.362 52.157 52.037 -0.404 0.000 0.800 256 A CB 0.497 19.334 19.000 -0.272 0.000 1.045 256 A HN 1.036 nan 8.150 nan 0.000 0.489 257 M N 2.654 122.282 119.600 0.046 0.000 2.200 257 M HA 0.192 4.672 4.480 -0.001 0.000 0.355 257 M C -0.088 176.136 176.300 -0.126 0.000 1.283 257 M CA 0.351 55.608 55.300 -0.072 0.000 1.124 257 M CB 0.256 32.952 32.600 0.160 0.000 1.625 257 M HN 0.727 nan 8.290 nan 0.000 0.463 258 K N 2.063 122.339 120.400 -0.207 0.000 2.209 258 K HA 0.628 4.948 4.320 -0.001 0.000 0.238 258 K C -0.178 176.340 176.600 -0.137 0.000 1.028 258 K CA -0.494 55.737 56.287 -0.093 0.000 0.935 258 K CB 1.547 34.066 32.500 0.032 0.000 1.162 258 K HN 0.815 nan 8.250 nan 0.000 0.485 259 T N -3.001 111.475 114.554 -0.130 0.000 2.787 259 T HA 0.669 5.019 4.350 -0.001 0.000 0.297 259 T C 0.293 174.832 174.700 -0.268 0.000 1.221 259 T CA -0.168 61.795 62.100 -0.227 0.000 1.006 259 T CB 1.577 70.339 68.868 -0.177 0.000 1.328 259 T HN 0.864 nan 8.240 nan 0.000 0.509 260 G N 0.048 108.524 108.800 -0.540 0.000 2.542 260 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.235 260 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.235 260 G C -0.966 173.634 174.900 -0.500 0.000 1.286 260 G CA -0.213 44.577 45.100 -0.517 0.000 0.904 260 G HN 1.002 nan 8.290 nan 0.000 0.577 261 W N -0.562 120.819 121.300 0.135 0.000 2.272 261 W HA 0.588 5.247 4.660 -0.001 0.000 0.318 261 W C 0.514 177.263 176.519 0.383 0.000 1.255 261 W CA 0.261 57.756 57.345 0.251 0.000 1.200 261 W CB 1.453 30.873 29.460 -0.066 0.000 1.170 261 W HN 0.592 nan 8.180 nan 0.000 0.549 262 V N 3.842 124.181 119.914 0.708 0.000 2.971 262 V HA 0.506 4.625 4.120 -0.001 0.000 0.309 262 V C -1.214 175.104 176.094 0.374 0.000 1.130 262 V CA -1.476 61.063 62.300 0.398 0.000 0.964 262 V CB 2.055 33.881 31.823 0.006 0.000 1.029 262 V HN 0.498 nan 8.190 nan 0.000 0.427 263 K N 4.654 124.973 120.400 -0.135 0.000 2.358 263 K HA 0.489 4.808 4.320 -0.001 0.000 0.260 263 K C -2.202 174.348 176.600 -0.083 0.000 0.956 263 K CA -0.550 55.481 56.287 -0.427 0.000 0.834 263 K CB 1.484 33.289 32.500 -1.158 0.000 1.102 263 K HN 0.750 nan 8.250 nan 0.000 0.431 264 Y N 3.392 123.681 120.300 -0.019 0.000 2.376 264 Y HA 0.212 4.762 4.550 -0.001 0.000 0.340 264 Y C -0.378 175.492 175.900 -0.049 0.000 0.965 264 Y CA -0.338 57.735 58.100 -0.046 0.000 1.078 264 Y CB 1.353 39.669 38.460 -0.239 0.000 1.193 264 Y HN 0.771 nan 8.280 nan 0.000 0.452 265 K N 5.210 125.277 120.400 -0.554 0.000 3.071 265 K HA -0.302 4.017 4.320 -0.001 0.000 0.262 265 K C -0.420 176.076 176.600 -0.173 0.000 0.977 265 K CA 1.254 57.340 56.287 -0.335 0.000 0.721 265 K CB -0.905 31.476 32.500 -0.199 0.000 1.293 265 K HN 0.993 nan 8.250 nan 0.000 0.475 266 D N -2.125 118.149 120.400 -0.209 0.000 2.978 266 D HA -0.166 4.474 4.640 -0.001 0.000 0.205 266 D C 0.304 176.470 176.300 -0.223 0.000 1.093 266 D CA 2.267 56.143 54.000 -0.207 0.000 1.006 266 D CB -0.819 39.897 40.800 -0.140 0.000 1.116 266 D HN 0.646 nan 8.370 nan 0.000 0.419 267 T N -1.811 112.640 114.554 -0.172 0.000 2.888 267 T HA 0.503 4.852 4.350 -0.001 0.000 0.284 267 T C -0.358 174.208 174.700 -0.222 0.000 1.017 267 T CA -0.566 61.429 62.100 -0.176 0.000 1.022 267 T CB 1.147 69.924 68.868 -0.151 0.000 1.013 267 T HN 0.136 nan 8.240 nan 0.000 0.465 268 W N 2.304 123.516 121.300 -0.147 0.000 2.303 268 W HA 0.598 5.258 4.660 -0.001 0.000 0.334 268 W C -0.753 175.622 176.519 -0.240 0.000 1.197 268 W CA -0.334 57.000 57.345 -0.018 0.000 1.262 268 W CB 0.768 30.269 29.460 0.069 0.000 1.153 268 W HN 0.615 nan 8.180 nan 0.000 0.596 269 Y N 0.721 121.384 120.300 0.605 0.000 2.588 269 Y HA 0.376 4.925 4.550 -0.001 0.000 0.343 269 Y C -1.186 174.847 175.900 0.223 0.000 1.065 269 Y CA -1.623 56.666 58.100 0.317 0.000 1.038 269 Y CB 1.475 40.025 38.460 0.149 0.000 1.297 269 Y HN 0.287 nan 8.280 nan 0.000 0.467 270 Y N 2.078 122.302 120.300 -0.127 0.000 2.425 270 Y HA 0.722 5.272 4.550 -0.001 0.000 0.344 270 Y C -1.708 174.017 175.900 -0.292 0.000 0.969 270 Y CA -1.441 56.282 58.100 -0.628 0.000 1.052 270 Y CB 1.239 38.928 38.460 -1.284 0.000 1.215 270 Y HN 0.513 nan 8.280 nan 0.000 0.451 271 L N 5.595 126.248 121.223 -0.950 0.000 2.295 271 L HA 0.297 4.636 4.340 -0.001 0.000 0.281 271 L C -0.487 175.886 176.870 -0.828 0.000 1.018 271 L CA -0.976 53.475 54.840 -0.647 0.000 0.841 271 L CB 1.201 43.009 42.059 -0.418 0.000 1.218 271 L HN 0.679 nan 8.230 nan 0.000 0.424 272 D N 2.461 122.556 120.400 -0.508 0.000 3.139 272 D HA -0.124 4.516 4.640 -0.001 0.000 0.212 272 D C 1.222 177.354 176.300 -0.280 0.000 1.084 272 D CA 0.814 54.642 54.000 -0.287 0.000 0.777 272 D CB 1.089 41.797 40.800 -0.153 0.000 1.156 272 D HN 0.677 nan 8.370 nan 0.000 0.537 273 A N 3.720 126.439 122.820 -0.168 0.000 2.125 273 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 273 A C 1.839 179.381 177.584 -0.071 0.000 1.156 273 A CA 1.301 53.276 52.037 -0.103 0.000 0.671 273 A CB -0.072 18.933 19.000 0.008 0.000 0.794 273 A HN 0.497 nan 8.150 nan 0.000 0.459 274 K N -0.901 119.456 120.400 -0.071 0.000 2.167 274 K HA 0.129 4.449 4.320 -0.001 0.000 0.214 274 K C 2.043 178.561 176.600 -0.136 0.000 1.024 274 K CA 0.875 57.122 56.287 -0.068 0.000 0.951 274 K CB -0.310 32.166 32.500 -0.041 0.000 0.907 274 K HN 0.228 nan 8.250 nan 0.000 0.459 275 E N -0.264 119.840 120.200 -0.159 0.000 2.152 275 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 275 E C 0.705 177.159 176.600 -0.242 0.000 0.983 275 E CA 1.300 57.560 56.400 -0.234 0.000 0.818 275 E CB 0.307 29.903 29.700 -0.174 0.000 0.758 275 E HN 0.497 nan 8.360 nan 0.000 0.467 276 G N 0.044 108.725 108.800 -0.199 0.000 2.213 276 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.226 276 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.226 276 G C 0.418 175.139 174.900 -0.299 0.000 0.992 276 G CA 0.374 45.370 45.100 -0.173 0.000 0.632 276 G HN 0.613 nan 8.290 nan 0.000 0.511 277 A N 1.068 123.620 122.820 -0.446 0.000 2.388 277 A HA 0.701 5.021 4.320 -0.001 0.000 0.257 277 A C 0.776 178.150 177.584 -0.350 0.000 1.095 277 A CA 0.551 52.161 52.037 -0.713 0.000 0.791 277 A CB 0.361 18.999 19.000 -0.603 0.000 1.029 277 A HN 1.296 nan 8.150 nan 0.000 0.489 278 M N 3.694 123.155 119.600 -0.231 0.000 2.327 278 M HA 0.184 4.663 4.480 -0.001 0.000 0.353 278 M C -0.776 175.503 176.300 -0.036 0.000 1.539 278 M CA 0.215 55.485 55.300 -0.050 0.000 1.039 278 M CB -0.152 32.508 32.600 0.100 0.000 1.967 278 M HN 0.434 nan 8.290 nan 0.000 0.459 279 V N 5.549 125.455 119.914 -0.013 0.000 2.732 279 V HA 0.417 4.537 4.120 -0.001 0.000 0.297 279 V C 0.107 176.202 176.094 0.000 0.000 1.060 279 V CA -0.189 62.121 62.300 0.017 0.000 1.038 279 V CB 1.338 33.217 31.823 0.093 0.000 1.003 279 V HN 1.006 nan 8.190 nan 0.000 0.481 280 S N 3.163 118.851 115.700 -0.021 0.000 2.546 280 S HA 0.459 4.929 4.470 -0.001 0.000 0.272 280 S C -0.282 174.270 174.600 -0.079 0.000 1.140 280 S CA -0.641 57.522 58.200 -0.062 0.000 0.920 280 S CB 1.148 64.334 63.200 -0.024 0.000 1.083 280 S HN 1.038 nan 8.310 nan 0.000 0.476 281 N N 0.889 119.477 118.700 -0.187 0.000 2.641 281 N HA -0.190 4.549 4.740 -0.001 0.000 0.267 281 N C -0.387 175.119 175.510 -0.005 0.000 1.087 281 N CA 0.681 53.664 53.050 -0.112 0.000 0.731 281 N CB -1.196 37.319 38.487 0.046 0.000 0.886 281 N HN 1.430 nan 8.380 nan 0.000 0.547 282 A N 1.442 124.170 122.820 -0.153 0.000 2.586 282 A HA 0.666 4.986 4.320 -0.001 0.000 0.291 282 A C -1.465 176.124 177.584 0.007 0.000 1.062 282 A CA -0.641 51.443 52.037 0.078 0.000 0.666 282 A CB 0.742 19.801 19.000 0.099 0.000 1.281 282 A HN 0.210 nan 8.150 nan 0.000 0.421 283 F N 1.030 121.132 119.950 0.253 0.000 2.420 283 F HA 0.625 5.151 4.527 -0.001 0.000 0.342 283 F C 0.218 176.301 175.800 0.472 0.000 1.113 283 F CA -0.594 57.624 58.000 0.363 0.000 1.059 283 F CB 1.567 40.645 39.000 0.132 0.000 1.128 283 F HN 0.237 nan 8.300 nan 0.000 0.475 284 I N 2.976 123.891 120.570 0.575 0.000 2.389 284 I HA 0.195 4.365 4.170 -0.001 0.000 0.288 284 I C -0.094 176.188 176.117 0.275 0.000 0.999 284 I CA -0.814 60.651 61.300 0.275 0.000 1.129 284 I CB 1.461 39.295 38.000 -0.277 0.000 1.288 284 I HN 0.618 nan 8.210 nan 0.000 0.444 285 Q N 4.408 124.140 119.800 -0.112 0.000 2.330 285 Q HA 0.119 4.459 4.340 -0.001 0.000 0.279 285 Q C 0.333 176.241 176.000 -0.153 0.000 1.024 285 Q CA -0.031 55.434 55.803 -0.564 0.000 0.900 285 Q CB 0.859 29.131 28.738 -0.776 0.000 1.221 285 Q HN 0.789 nan 8.270 nan 0.000 0.396 286 S N 2.826 118.456 115.700 -0.118 0.000 2.589 286 S HA 0.245 4.714 4.470 -0.001 0.000 0.265 286 S C 1.060 175.657 174.600 -0.006 0.000 1.342 286 S CA -0.284 57.959 58.200 0.073 0.000 1.005 286 S CB 1.069 64.299 63.200 0.049 0.000 0.909 286 S HN 0.806 nan 8.310 nan 0.000 0.555 287 A N 1.410 124.249 122.820 0.032 0.000 1.908 287 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 287 A C 1.682 179.255 177.584 -0.019 0.000 1.181 287 A CA 1.726 53.774 52.037 0.017 0.000 0.627 287 A CB -1.201 17.813 19.000 0.023 0.000 0.818 287 A HN 0.975 nan 8.150 nan 0.000 0.445 288 D N -1.432 118.949 120.400 -0.031 0.000 2.352 288 D HA 0.223 4.863 4.640 -0.001 0.000 0.232 288 D C 1.210 177.467 176.300 -0.072 0.000 1.055 288 D CA 0.826 54.801 54.000 -0.043 0.000 0.891 288 D CB -1.028 39.750 40.800 -0.037 0.000 0.897 288 D HN 0.747 nan 8.370 nan 0.000 0.529 289 G N 0.702 109.434 108.800 -0.113 0.000 2.200 289 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.268 289 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.268 289 G C 1.173 175.970 174.900 -0.171 0.000 0.986 289 G CA 1.425 46.421 45.100 -0.174 0.000 0.677 289 G HN 0.590 nan 8.290 nan 0.000 0.532 290 T N -2.865 111.611 114.554 -0.131 0.000 3.055 290 T HA 0.480 4.829 4.350 -0.001 0.000 0.265 290 T C 1.449 176.085 174.700 -0.108 0.000 1.111 290 T CA 1.377 63.418 62.100 -0.098 0.000 1.118 290 T CB 0.589 69.415 68.868 -0.070 0.000 0.909 290 T HN 1.655 nan 8.240 nan 0.000 0.501 291 G N -0.805 107.882 108.800 -0.189 0.000 2.793 291 G HA2 0.535 4.495 3.960 -0.001 0.000 0.248 291 G HA3 0.535 4.495 3.960 -0.001 0.000 0.248 291 G C -2.027 172.653 174.900 -0.366 0.000 1.198 291 G CA -1.162 43.856 45.100 -0.136 0.000 0.865 291 G HN 0.295 nan 8.290 nan 0.000 0.534 292 W N -1.966 119.276 121.300 -0.097 0.000 3.039 292 W HA 0.774 5.433 4.660 -0.001 0.000 0.354 292 W C -1.678 174.744 176.519 -0.160 0.000 1.206 292 W CA -0.756 56.608 57.345 0.033 0.000 1.134 292 W CB 1.328 30.929 29.460 0.235 0.000 1.493 292 W HN 0.463 nan 8.180 nan 0.000 0.591 293 Y N 0.537 121.106 120.300 0.449 0.000 2.470 293 Y HA 0.365 4.914 4.550 -0.001 0.000 0.341 293 Y C -1.191 174.867 175.900 0.262 0.000 1.021 293 Y CA -1.262 56.991 58.100 0.255 0.000 1.025 293 Y CB 2.022 40.540 38.460 0.096 0.000 1.266 293 Y HN 0.297 nan 8.280 nan 0.000 0.448 294 Y N 3.983 124.350 120.300 0.111 0.000 2.335 294 Y HA 0.704 5.254 4.550 -0.001 0.000 0.338 294 Y C -1.775 174.070 175.900 -0.092 0.000 0.977 294 Y CA -1.258 56.683 58.100 -0.266 0.000 1.114 294 Y CB 0.793 38.880 38.460 -0.621 0.000 1.182 294 Y HN 0.537 nan 8.280 nan 0.000 0.463 295 L N 6.886 127.601 121.223 -0.847 0.000 2.282 295 L HA 0.427 4.767 4.340 -0.001 0.000 0.288 295 L C 0.183 176.406 176.870 -1.077 0.000 1.033 295 L CA -0.499 53.964 54.840 -0.629 0.000 0.807 295 L CB 1.210 43.114 42.059 -0.259 0.000 1.209 295 L HN 0.613 nan 8.230 nan 0.000 0.423 296 K N 3.384 123.402 120.400 -0.637 0.000 2.159 296 K HA 0.106 4.426 4.320 -0.001 0.000 0.242 296 K C -1.579 174.900 176.600 -0.202 0.000 1.043 296 K CA -1.204 54.874 56.287 -0.348 0.000 0.856 296 K CB -0.056 32.388 32.500 -0.093 0.000 1.072 296 K HN 0.266 nan 8.250 nan 0.000 0.514 297 P HA -0.160 nan 4.420 nan 0.000 0.222 297 P C 0.262 177.543 177.300 -0.032 0.000 1.147 297 P CA 1.332 64.418 63.100 -0.024 0.000 0.790 297 P CB 0.030 31.739 31.700 0.015 0.000 0.780 298 D N -2.098 118.274 120.400 -0.046 0.000 2.339 298 D HA 0.099 4.738 4.640 -0.001 0.000 0.217 298 D C 1.483 177.760 176.300 -0.037 0.000 1.050 298 D CA 0.486 54.462 54.000 -0.039 0.000 0.856 298 D CB -0.697 40.078 40.800 -0.042 0.000 0.922 298 D HN 0.206 nan 8.370 nan 0.000 0.518 299 G N 0.250 109.016 108.800 -0.057 0.000 2.268 299 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.240 299 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.240 299 G C 0.632 175.467 174.900 -0.109 0.000 1.010 299 G CA 0.467 45.559 45.100 -0.014 0.000 0.618 299 G HN 0.784 nan 8.290 nan 0.000 0.516 300 T N -0.299 114.122 114.554 -0.222 0.000 2.856 300 T HA 0.557 4.906 4.350 -0.001 0.000 0.306 300 T C 0.473 175.055 174.700 -0.198 0.000 1.062 300 T CA 0.193 62.068 62.100 -0.375 0.000 1.083 300 T CB 2.091 70.783 68.868 -0.293 0.000 0.984 300 T HN 1.309 nan 8.240 nan 0.000 0.542 301 L N 1.605 122.759 121.223 -0.114 0.000 2.349 301 L HA 0.609 4.949 4.340 -0.001 0.000 0.275 301 L C 0.270 177.143 176.870 0.005 0.000 1.115 301 L CA -0.462 54.386 54.840 0.014 0.000 0.820 301 L CB 0.141 42.267 42.059 0.111 0.000 1.135 301 L HN 0.922 nan 8.230 nan 0.000 0.445 302 A N 4.016 126.858 122.820 0.035 0.000 2.350 302 A HA 0.225 4.545 4.320 -0.001 0.000 0.293 302 A C 0.710 178.340 177.584 0.078 0.000 1.231 302 A CA -0.331 51.748 52.037 0.069 0.000 0.883 302 A CB -0.316 18.785 19.000 0.167 0.000 1.133 302 A HN 0.909 nan 8.150 nan 0.000 0.533 303 D N 1.935 122.365 120.400 0.050 0.000 2.183 303 D HA -0.044 4.595 4.640 -0.001 0.000 0.203 303 D C 0.188 176.516 176.300 0.046 0.000 0.969 303 D CA 1.166 55.197 54.000 0.051 0.000 0.842 303 D CB 0.258 41.080 40.800 0.037 0.000 0.957 303 D HN 0.654 nan 8.370 nan 0.000 0.484 304 R N 0.906 121.424 120.500 0.031 0.000 2.850 304 R HA 0.302 4.642 4.340 -0.001 0.000 0.266 304 R C -2.747 173.543 176.300 -0.017 0.000 1.782 304 R CA -1.098 55.016 56.100 0.023 0.000 1.310 304 R CB 1.712 32.021 30.300 0.015 0.000 1.337 304 R HN -0.073 nan 8.270 nan 0.000 0.546 305 P HA 0.169 nan 4.420 nan 0.000 0.287 305 P C -0.830 176.224 177.300 -0.409 0.000 1.281 305 P CA -0.436 62.510 63.100 -0.257 0.000 0.781 305 P CB 1.027 32.546 31.700 -0.301 0.000 0.903 306 E N 2.553 122.502 120.200 -0.418 0.000 2.156 306 E HA 0.390 4.740 4.350 -0.001 0.000 0.279 306 E C -0.540 175.781 176.600 -0.466 0.000 0.965 306 E CA -0.462 55.775 56.400 -0.273 0.000 0.789 306 E CB 0.719 30.351 29.700 -0.114 0.000 1.098 306 E HN 0.298 nan 8.360 nan 0.000 0.397 307 F N 0.531 120.456 119.950 -0.042 0.000 2.461 307 F HA 0.522 5.049 4.527 -0.001 0.000 0.332 307 F C 0.649 176.420 175.800 -0.047 0.000 1.073 307 F CA -0.700 57.269 58.000 -0.052 0.000 1.017 307 F CB 1.477 40.446 39.000 -0.052 0.000 1.301 307 F HN 0.132 nan 8.300 nan 0.000 0.492 308 T N 0.863 115.506 114.554 0.149 0.000 3.842 308 T HA 0.352 4.701 4.350 -0.001 0.000 0.336 308 T C -1.339 173.385 174.700 0.039 0.000 0.900 308 T CA -0.521 61.616 62.100 0.062 0.000 1.022 308 T CB 0.957 69.836 68.868 0.017 0.000 1.068 308 T HN 0.316 nan 8.240 nan 0.000 0.464 309 V N 4.114 124.041 119.914 0.021 0.000 2.465 309 V HA 0.487 4.607 4.120 -0.001 0.000 0.279 309 V C 0.248 176.336 176.094 -0.009 0.000 1.045 309 V CA -0.653 61.644 62.300 -0.005 0.000 0.938 309 V CB 1.409 33.218 31.823 -0.025 0.000 0.986 309 V HN 0.693 nan 8.190 nan 0.000 0.467 310 E N 6.119 126.310 120.200 -0.014 0.000 2.232 310 E HA 0.380 4.729 4.350 -0.001 0.000 0.264 310 E C -1.655 174.934 176.600 -0.017 0.000 0.973 310 E CA -1.977 54.415 56.400 -0.013 0.000 0.849 310 E CB 1.425 31.117 29.700 -0.012 0.000 1.198 310 E HN 0.339 nan 8.360 nan 0.000 0.407 311 P HA -0.266 nan 4.420 nan 0.000 0.216 311 P C 0.709 177.998 177.300 -0.019 0.000 1.167 311 P CA 1.935 65.025 63.100 -0.016 0.000 0.914 311 P CB 0.032 31.724 31.700 -0.013 0.000 0.793 312 D N -0.386 120.003 120.400 -0.017 0.000 2.200 312 D HA -0.175 4.465 4.640 -0.001 0.000 0.192 312 D C 1.728 178.014 176.300 -0.024 0.000 1.008 312 D CA 2.456 56.445 54.000 -0.018 0.000 0.872 312 D CB -1.372 39.418 40.800 -0.016 0.000 0.923 312 D HN 0.489 nan 8.370 nan 0.000 0.447 313 G N -1.290 107.494 108.800 -0.028 0.000 2.273 313 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.162 313 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.162 313 G C -0.070 174.804 174.900 -0.044 0.000 1.006 313 G CA -0.068 45.009 45.100 -0.038 0.000 0.704 313 G HN 0.442 nan 8.290 nan 0.000 0.487 314 L N 1.461 122.664 121.223 -0.033 0.000 2.473 314 L HA 0.688 5.027 4.340 -0.001 0.000 0.268 314 L C 0.376 177.228 176.870 -0.031 0.000 1.215 314 L CA 0.239 55.060 54.840 -0.032 0.000 0.823 314 L CB 0.588 42.636 42.059 -0.019 0.000 1.099 314 L HN 0.202 nan 8.230 nan 0.000 0.483 315 I N 1.755 122.308 120.570 -0.029 0.000 2.478 315 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 315 I C -0.596 175.531 176.117 0.017 0.000 1.042 315 I CA -0.576 60.721 61.300 -0.006 0.000 1.067 315 I CB 1.882 39.858 38.000 -0.039 0.000 1.233 315 I HN 0.598 nan 8.210 nan 0.000 0.431 316 T N 3.036 117.602 114.554 0.021 0.000 2.823 316 T HA 0.748 5.098 4.350 -0.001 0.000 0.279 316 T C -0.571 174.081 174.700 -0.080 0.000 0.998 316 T CA -0.726 61.362 62.100 -0.019 0.000 0.994 316 T CB 1.837 70.689 68.868 -0.026 0.000 0.960 316 T HN 0.197 nan 8.240 nan 0.000 0.448 317 V N 3.071 122.869 119.914 -0.194 0.000 2.417 317 V HA 0.725 4.845 4.120 -0.001 0.000 0.291 317 V C 0.064 175.944 176.094 -0.356 0.000 1.024 317 V CA -0.814 61.217 62.300 -0.448 0.000 0.861 317 V CB 1.347 32.679 31.823 -0.819 0.000 0.985 317 V HN 1.082 nan 8.190 nan 0.000 0.436 318 K N 0.000 120.203 120.400 -0.328 0.000 2.780 318 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 318 K CA 0.000 56.175 56.287 -0.186 0.000 0.838 318 K CB 0.000 32.425 32.500 -0.126 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543