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 2i5c_1_A DATA FIRST_RESID 244 DATA SEQUENCE VIIKQGCLLK QGHRRKNWKV RKFILREDPA YLHYYDPAGA EDPLGAIHLR DATA SEQUENCE GCVVTSVXXX XXXXXXXEEN LFEIITADEV HYFLQAATPK ERTEWIKAIQ DATA SEQUENCE MASR 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 244 V HA 0.000 nan 4.120 nan 0.000 0.244 244 V C 0.000 176.110 176.094 0.027 0.000 1.182 244 V CA 0.000 62.308 62.300 0.014 0.000 1.235 244 V CB 0.000 31.827 31.823 0.006 0.000 1.184 245 I N 7.418 128.004 120.570 0.027 0.000 2.321 245 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 245 I C 0.713 176.847 176.117 0.029 0.000 0.998 245 I CA -0.405 60.922 61.300 0.046 0.000 1.227 245 I CB 1.795 39.821 38.000 0.044 0.000 1.368 245 I HN 0.643 nan 8.210 nan 0.000 0.466 246 I N 5.130 125.721 120.570 0.036 0.000 2.333 246 I HA 0.007 4.177 4.170 -0.000 0.000 0.246 246 I C 0.852 176.945 176.117 -0.041 0.000 1.106 246 I CA 1.277 62.578 61.300 0.001 0.000 1.411 246 I CB -0.268 37.739 38.000 0.011 0.000 1.082 246 I HN 0.490 nan 8.210 nan 0.000 0.420 247 K N 0.340 120.728 120.400 -0.021 0.000 2.557 247 K HA 0.409 4.729 4.320 -0.000 0.000 0.261 247 K C -1.617 175.015 176.600 0.052 0.000 0.932 247 K CA -0.694 55.517 56.287 -0.127 0.000 0.829 247 K CB 1.517 33.754 32.500 -0.438 0.000 1.358 247 K HN 0.127 nan 8.250 nan 0.000 0.430 248 Q N 1.508 121.361 119.800 0.087 0.000 2.456 248 Q HA 0.861 5.201 4.340 -0.000 0.000 0.283 248 Q C -0.591 175.634 176.000 0.376 0.000 1.084 248 Q CA -1.293 54.698 55.803 0.313 0.000 0.801 248 Q CB 2.682 31.551 28.738 0.219 0.000 1.434 248 Q HN 0.733 nan 8.270 nan 0.000 0.419 249 G N -0.292 108.857 108.800 0.581 0.000 2.316 249 G HA2 0.368 4.328 3.960 -0.000 0.000 0.296 249 G HA3 0.368 4.328 3.960 -0.000 0.000 0.296 249 G C -1.381 173.834 174.900 0.524 0.000 1.399 249 G CA -0.698 44.713 45.100 0.519 0.000 0.833 249 G HN 0.775 nan 8.290 nan 0.000 0.565 250 C N -0.221 119.310 119.300 0.384 0.000 2.370 250 C HA 0.922 5.382 4.460 -0.000 0.000 0.354 250 C C 0.347 175.485 174.990 0.246 0.000 1.218 250 C CA -0.283 58.934 59.018 0.331 0.000 2.154 250 C CB 0.022 27.897 27.740 0.225 0.000 2.391 250 C HN 0.666 nan 8.230 nan 0.000 0.540 251 L N 1.661 123.026 121.223 0.236 0.000 2.409 251 L HA 0.580 4.919 4.340 -0.000 0.000 0.255 251 L C -0.851 176.115 176.870 0.160 0.000 1.027 251 L CA -0.622 54.233 54.840 0.025 0.000 0.834 251 L CB 1.246 43.022 42.059 -0.473 0.000 1.426 251 L HN 0.464 nan 8.230 nan 0.000 0.411 252 L N 1.539 122.821 121.223 0.099 0.000 2.375 252 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 252 L C -0.274 176.801 176.870 0.341 0.000 1.107 252 L CA -0.333 54.648 54.840 0.235 0.000 0.806 252 L CB 1.172 43.356 42.059 0.208 0.000 1.146 252 L HN 0.484 nan 8.230 nan 0.000 0.447 253 K N 2.397 123.008 120.400 0.351 0.000 2.397 253 K HA 0.315 4.635 4.320 -0.000 0.000 0.253 253 K C -1.067 175.445 176.600 -0.146 0.000 0.932 253 K CA -0.660 55.711 56.287 0.141 0.000 0.795 253 K CB 2.046 34.581 32.500 0.060 0.000 1.159 253 K HN 0.553 nan 8.250 nan 0.000 0.424 254 Q N 1.993 121.416 119.800 -0.628 0.000 2.259 254 Q HA 0.360 4.700 4.340 -0.000 0.000 0.249 254 Q C -0.128 175.473 176.000 -0.665 0.000 0.914 254 Q CA -0.549 54.588 55.803 -1.111 0.000 0.904 254 Q CB 1.268 29.041 28.738 -1.607 0.000 1.213 254 Q HN 0.843 nan 8.270 nan 0.000 0.428 255 G N 1.394 109.847 108.800 -0.579 0.000 2.539 255 G HA2 0.034 3.994 3.960 -0.000 0.000 0.258 255 G HA3 0.034 3.994 3.960 -0.000 0.000 0.258 255 G C 0.167 174.789 174.900 -0.463 0.000 1.202 255 G CA -0.275 44.540 45.100 -0.475 0.000 0.851 255 G HN 0.858 nan 8.290 nan 0.000 0.556 256 H N 0.706 119.692 119.070 -0.141 0.000 2.415 256 H HA 0.055 4.610 4.556 -0.000 0.000 0.297 256 H C 2.445 177.697 175.328 -0.127 0.000 1.048 256 H CA 1.016 56.987 56.048 -0.129 0.000 1.365 256 H CB 0.613 30.311 29.762 -0.108 0.000 1.421 256 H HN 0.476 nan 8.280 nan 0.000 0.533 257 R N 0.097 120.590 120.500 -0.011 0.000 2.142 257 R HA 0.174 4.514 4.340 -0.000 0.000 0.204 257 R C 1.955 178.208 176.300 -0.077 0.000 1.059 257 R CA 0.158 56.236 56.100 -0.037 0.000 1.055 257 R CB 0.500 30.788 30.300 -0.019 0.000 0.976 257 R HN 0.068 nan 8.270 nan 0.000 0.483 258 R N 0.378 120.819 120.500 -0.099 0.000 2.334 258 R HA 0.137 4.477 4.340 -0.000 0.000 0.216 258 R C -0.009 176.203 176.300 -0.147 0.000 0.905 258 R CA -0.009 56.029 56.100 -0.102 0.000 1.064 258 R CB 0.588 30.842 30.300 -0.076 0.000 1.046 258 R HN -0.076 nan 8.270 nan 0.000 0.508 259 K N -0.460 119.803 120.400 -0.228 0.000 3.426 259 K HA -0.207 4.113 4.320 -0.000 0.000 0.315 259 K C -0.852 175.527 176.600 -0.367 0.000 1.293 259 K CA 0.892 56.985 56.287 -0.323 0.000 0.955 259 K CB -2.283 30.083 32.500 -0.223 0.000 1.238 259 K HN 0.404 nan 8.250 nan 0.000 0.441 260 N N -0.650 117.882 118.700 -0.280 0.000 2.483 260 N HA 0.350 5.090 4.740 -0.000 0.000 0.269 260 N C -0.396 174.921 175.510 -0.321 0.000 1.209 260 N CA -0.312 52.630 53.050 -0.179 0.000 0.969 260 N CB 0.371 38.816 38.487 -0.071 0.000 1.173 260 N HN 0.074 nan 8.380 nan 0.000 0.475 261 W N 0.883 122.157 121.300 -0.044 0.000 2.529 261 W HA 0.450 5.110 4.660 -0.001 0.000 0.321 261 W C -0.211 176.295 176.519 -0.022 0.000 1.047 261 W CA -0.605 56.717 57.345 -0.039 0.000 1.216 261 W CB 1.085 30.526 29.460 -0.032 0.000 1.357 261 W HN 0.083 nan 8.180 nan 0.000 0.489 262 K N 2.074 122.588 120.400 0.189 0.000 2.324 262 K HA 0.542 4.862 4.320 -0.000 0.000 0.253 262 K C -0.893 175.799 176.600 0.153 0.000 0.932 262 K CA -1.132 55.231 56.287 0.126 0.000 0.799 262 K CB 2.448 34.978 32.500 0.051 0.000 1.154 262 K HN 0.121 nan 8.250 nan 0.000 0.425 263 V N 3.316 123.309 119.914 0.131 0.000 2.572 263 V HA 0.163 4.283 4.120 -0.000 0.000 0.291 263 V C 0.068 176.238 176.094 0.127 0.000 1.039 263 V CA 0.046 62.431 62.300 0.141 0.000 1.055 263 V CB 0.470 32.361 31.823 0.114 0.000 0.969 263 V HN 0.629 nan 8.190 nan 0.000 0.482 264 R N 2.893 123.494 120.500 0.168 0.000 2.807 264 R HA 0.490 4.830 4.340 -0.000 0.000 0.276 264 R C -0.532 175.830 176.300 0.103 0.000 0.979 264 R CA -0.871 55.259 56.100 0.051 0.000 0.928 264 R CB 1.597 31.765 30.300 -0.219 0.000 1.191 264 R HN 0.702 nan 8.270 nan 0.000 0.471 265 K N 2.079 122.517 120.400 0.062 0.000 2.234 265 K HA 0.339 4.659 4.320 -0.000 0.000 0.282 265 K C -1.142 175.513 176.600 0.092 0.000 1.039 265 K CA -0.098 56.293 56.287 0.174 0.000 0.928 265 K CB 0.505 33.100 32.500 0.159 0.000 1.039 265 K HN 0.320 nan 8.250 nan 0.000 0.470 266 F N 4.631 124.742 119.950 0.267 0.000 2.480 266 F HA 0.477 5.002 4.527 -0.002 0.000 0.329 266 F C 0.015 176.062 175.800 0.412 0.000 1.091 266 F CA -0.768 57.408 58.000 0.295 0.000 0.972 266 F CB 1.411 40.422 39.000 0.018 0.000 1.150 266 F HN 0.263 nan 8.300 nan 0.000 0.467 267 I N 4.653 125.567 120.570 0.573 0.000 2.439 267 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 267 I C -1.332 175.063 176.117 0.463 0.000 1.021 267 I CA -0.881 60.699 61.300 0.466 0.000 1.091 267 I CB 1.887 40.101 38.000 0.357 0.000 1.242 267 I HN 0.306 nan 8.210 nan 0.000 0.439 268 L N 7.937 129.420 121.223 0.434 0.000 2.275 268 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 268 L C -0.380 176.630 176.870 0.234 0.000 1.046 268 L CA 0.221 55.276 54.840 0.359 0.000 0.805 268 L CB 0.606 42.886 42.059 0.368 0.000 1.193 268 L HN 0.519 nan 8.230 nan 0.000 0.426 269 R N 3.523 124.159 120.500 0.227 0.000 2.832 269 R HA 0.427 4.766 4.340 -0.000 0.000 0.271 269 R C 0.023 176.369 176.300 0.078 0.000 0.996 269 R CA -0.611 55.575 56.100 0.143 0.000 0.977 269 R CB 1.757 32.157 30.300 0.168 0.000 1.168 269 R HN 0.678 nan 8.270 nan 0.000 0.482 270 E N -0.137 120.078 120.200 0.026 0.000 2.465 270 E HA -0.006 4.343 4.350 -0.000 0.000 0.209 270 E C -0.505 176.060 176.600 -0.059 0.000 0.951 270 E CA 0.263 56.655 56.400 -0.014 0.000 0.997 270 E CB 0.723 30.422 29.700 -0.002 0.000 1.025 270 E HN 0.320 nan 8.360 nan 0.000 0.500 271 D N 1.944 122.306 120.400 -0.065 0.000 2.441 271 D HA 0.148 4.787 4.640 -0.000 0.000 0.287 271 D C -2.089 174.140 176.300 -0.118 0.000 1.198 271 D CA -1.434 52.515 54.000 -0.084 0.000 0.894 271 D CB 0.754 41.528 40.800 -0.043 0.000 1.070 271 D HN 0.017 nan 8.370 nan 0.000 0.499 272 P HA 0.450 nan 4.420 nan 0.000 0.275 272 P C -0.767 176.250 177.300 -0.470 0.000 1.266 272 P CA -0.668 62.213 63.100 -0.365 0.000 0.793 272 P CB 0.839 32.210 31.700 -0.547 0.000 1.074 273 A N 1.198 123.811 122.820 -0.346 0.000 2.310 273 A HA 0.476 4.795 4.320 -0.000 0.000 0.300 273 A C -0.813 176.700 177.584 -0.120 0.000 1.269 273 A CA -0.323 51.615 52.037 -0.164 0.000 0.909 273 A CB -0.638 18.337 19.000 -0.042 0.000 1.144 273 A HN 0.540 nan 8.150 nan 0.000 0.540 274 Y N 1.156 121.485 120.300 0.049 0.000 2.512 274 Y HA 0.518 5.067 4.550 -0.001 0.000 0.348 274 Y C -0.493 175.466 175.900 0.098 0.000 0.990 274 Y CA -1.154 56.942 58.100 -0.007 0.000 1.033 274 Y CB 2.444 40.931 38.460 0.045 0.000 1.259 274 Y HN 0.519 nan 8.280 nan 0.000 0.461 275 L N 3.771 125.126 121.223 0.220 0.000 2.337 275 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 275 L C -1.053 175.910 176.870 0.156 0.000 1.018 275 L CA -0.396 54.615 54.840 0.285 0.000 0.876 275 L CB -0.199 42.026 42.059 0.276 0.000 1.236 275 L HN 0.589 nan 8.230 nan 0.000 0.436 276 H N 3.469 122.594 119.070 0.093 0.000 2.551 276 H HA 0.544 5.100 4.556 0.000 0.000 0.358 276 H C -0.994 174.186 175.328 -0.248 0.000 1.151 276 H CA 0.682 56.600 56.048 -0.217 0.000 1.374 276 H CB 0.883 30.522 29.762 -0.205 0.000 1.473 276 H HN 0.558 nan 8.280 nan 0.000 0.574 277 Y N -0.506 119.468 120.300 -0.543 0.000 2.553 277 Y HA 0.619 5.168 4.550 -0.001 0.000 0.347 277 Y C -1.746 173.730 175.900 -0.708 0.000 1.019 277 Y CA -1.397 56.287 58.100 -0.694 0.000 1.032 277 Y CB 0.920 38.706 38.460 -1.123 0.000 1.284 277 Y HN 0.459 nan 8.280 nan 0.000 0.466 278 Y N -0.103 120.108 120.300 -0.147 0.000 2.581 278 Y HA 0.366 4.918 4.550 0.003 0.000 0.345 278 Y C -0.801 175.075 175.900 -0.039 0.000 1.036 278 Y CA -1.364 56.685 58.100 -0.086 0.000 1.042 278 Y CB 1.657 40.079 38.460 -0.064 0.000 1.289 278 Y HN 0.685 nan 8.280 nan 0.000 0.471 279 D N 2.475 122.957 120.400 0.137 0.000 2.312 279 D HA 0.223 4.863 4.640 -0.000 0.000 0.252 279 D C -1.860 174.497 176.300 0.094 0.000 1.150 279 D CA -2.204 51.851 54.000 0.091 0.000 0.870 279 D CB 1.596 42.436 40.800 0.066 0.000 1.153 279 D HN 0.191 nan 8.370 nan 0.000 0.457 280 P HA 0.021 nan 4.420 nan 0.000 0.223 280 P C 0.297 177.628 177.300 0.052 0.000 1.151 280 P CA 0.677 63.819 63.100 0.070 0.000 0.787 280 P CB 0.371 32.116 31.700 0.075 0.000 0.788 281 A N -1.607 121.242 122.820 0.049 0.000 2.431 281 A HA 0.566 4.886 4.320 -0.000 0.000 0.239 281 A C 1.335 178.939 177.584 0.033 0.000 1.230 281 A CA 0.611 52.670 52.037 0.037 0.000 0.928 281 A CB -0.180 18.840 19.000 0.035 0.000 1.006 281 A HN 0.284 nan 8.150 nan 0.000 0.520 282 G N -0.599 108.225 108.800 0.041 0.000 3.356 282 G HA2 0.519 4.479 3.960 -0.000 0.000 0.178 282 G HA3 0.519 4.479 3.960 -0.000 0.000 0.178 282 G C 0.318 175.242 174.900 0.040 0.000 1.175 282 G CA 0.119 45.241 45.100 0.037 0.000 0.840 282 G HN 0.726 nan 8.290 nan 0.000 0.658 283 A N 0.073 122.918 122.820 0.042 0.000 2.531 283 A HA 0.361 4.681 4.320 -0.000 0.000 0.236 283 A C 1.333 178.958 177.584 0.070 0.000 1.062 283 A CA 0.980 53.043 52.037 0.043 0.000 0.760 283 A CB -0.029 18.991 19.000 0.032 0.000 0.995 283 A HN 0.754 nan 8.150 nan 0.000 0.501 284 E N 1.651 121.882 120.200 0.053 0.000 2.077 284 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 284 E C -0.381 176.303 176.600 0.140 0.000 0.989 284 E CA 1.066 57.501 56.400 0.057 0.000 0.800 284 E CB -0.349 29.363 29.700 0.020 0.000 0.746 284 E HN 0.656 nan 8.360 nan 0.000 0.452 285 D N 2.947 123.405 120.400 0.096 0.000 2.443 285 D HA 0.064 4.704 4.640 -0.000 0.000 0.239 285 D C -2.023 174.309 176.300 0.053 0.000 1.136 285 D CA -1.522 52.525 54.000 0.077 0.000 0.879 285 D CB 0.377 41.186 40.800 0.015 0.000 1.195 285 D HN 0.119 nan 8.370 nan 0.000 0.443 286 P HA 0.049 nan 4.420 nan 0.000 0.272 286 P C 0.657 177.713 177.300 -0.406 0.000 1.223 286 P CA -0.288 62.481 63.100 -0.550 0.000 0.784 286 P CB 1.060 32.367 31.700 -0.655 0.000 0.923 287 L N 0.405 121.326 121.223 -0.505 0.000 2.240 287 L HA 0.177 4.516 4.340 -0.000 0.000 0.211 287 L C 1.443 178.023 176.870 -0.484 0.000 1.106 287 L CA 1.272 55.912 54.840 -0.334 0.000 0.793 287 L CB -0.516 41.472 42.059 -0.119 0.000 0.927 287 L HN 0.639 nan 8.230 nan 0.000 0.446 288 G N -1.312 106.861 108.800 -1.044 0.000 2.441 288 G HA2 0.619 4.579 3.960 -0.000 0.000 0.294 288 G HA3 0.619 4.579 3.960 -0.000 0.000 0.294 288 G C -2.213 171.944 174.900 -1.239 0.000 1.393 288 G CA 0.078 44.589 45.100 -0.983 0.000 0.796 288 G HN 0.052 nan 8.290 nan 0.000 0.494 289 A N -0.412 121.977 122.820 -0.719 0.000 2.520 289 A HA 0.774 5.093 4.320 -0.000 0.000 0.298 289 A C -1.184 176.230 177.584 -0.283 0.000 1.051 289 A CA -0.526 51.060 52.037 -0.752 0.000 0.690 289 A CB 1.602 19.755 19.000 -1.411 0.000 1.281 289 A HN 1.541 nan 8.150 nan 0.000 0.402 290 I N 2.623 123.087 120.570 -0.177 0.000 2.354 290 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 290 I C -0.596 175.556 176.117 0.058 0.000 0.989 290 I CA -0.509 60.778 61.300 -0.021 0.000 1.188 290 I CB 0.734 38.612 38.000 -0.205 0.000 1.342 290 I HN 0.721 nan 8.210 nan 0.000 0.457 291 H N 8.151 127.277 119.070 0.093 0.000 2.800 291 H HA 0.196 4.752 4.556 0.000 0.000 0.291 291 H C 0.447 175.849 175.328 0.123 0.000 1.076 291 H CA -0.277 55.884 56.048 0.188 0.000 1.452 291 H CB 1.640 31.500 29.762 0.163 0.000 1.461 291 H HN 0.651 nan 8.280 nan 0.000 0.488 292 L N 1.770 123.101 121.223 0.180 0.000 2.477 292 L HA 0.096 4.435 4.340 -0.000 0.000 0.220 292 L C 1.422 178.347 176.870 0.091 0.000 1.106 292 L CA 0.031 54.944 54.840 0.121 0.000 0.851 292 L CB -0.027 42.094 42.059 0.104 0.000 0.994 292 L HN 0.354 nan 8.230 nan 0.000 0.462 293 R N 1.552 122.102 120.500 0.084 0.000 2.480 293 R HA 0.072 4.411 4.340 -0.000 0.000 0.303 293 R C 1.039 177.373 176.300 0.056 0.000 0.985 293 R CA 1.085 57.218 56.100 0.055 0.000 1.051 293 R CB 0.073 30.401 30.300 0.047 0.000 0.935 293 R HN 0.413 nan 8.270 nan 0.000 0.410 294 G N 2.233 111.057 108.800 0.040 0.000 2.179 294 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 294 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 294 G C 0.582 175.500 174.900 0.031 0.000 0.977 294 G CA 0.303 45.423 45.100 0.032 0.000 0.641 294 G HN 0.842 nan 8.290 nan 0.000 0.533 295 C N -0.328 118.998 119.300 0.043 0.000 2.580 295 C HA 0.834 5.294 4.460 -0.000 0.000 0.371 295 C C 0.843 175.846 174.990 0.022 0.000 1.308 295 C CA -0.754 58.285 59.018 0.036 0.000 2.428 295 C CB 1.312 29.087 27.740 0.060 0.000 2.529 295 C HN 0.755 nan 8.230 nan 0.000 0.657 296 V N 2.670 122.585 119.914 0.003 0.000 2.495 296 V HA 0.674 4.794 4.120 -0.000 0.000 0.298 296 V C 0.131 176.229 176.094 0.006 0.000 1.031 296 V CA -0.272 62.028 62.300 0.001 0.000 0.871 296 V CB 1.296 33.109 31.823 -0.016 0.000 0.988 296 V HN 1.134 nan 8.190 nan 0.000 0.432 297 V N 2.107 122.042 119.914 0.034 0.000 2.540 297 V HA 0.924 5.044 4.120 -0.000 0.000 0.302 297 V C -0.438 175.698 176.094 0.070 0.000 1.035 297 V CA 0.045 62.388 62.300 0.071 0.000 0.873 297 V CB 2.029 33.924 31.823 0.120 0.000 0.992 297 V HN 0.876 nan 8.190 nan 0.000 0.428 298 T N 3.592 118.203 114.554 0.095 0.000 2.912 298 T HA 0.464 4.814 4.350 -0.000 0.000 0.299 298 T C -0.284 174.503 174.700 0.146 0.000 1.052 298 T CA -0.389 61.764 62.100 0.090 0.000 0.996 298 T CB 1.662 70.569 68.868 0.065 0.000 1.070 298 T HN 0.983 nan 8.240 nan 0.000 0.465 299 S N 1.380 117.145 115.700 0.109 0.000 2.564 299 S HA 0.571 5.040 4.470 -0.000 0.000 0.278 299 S C 0.024 174.707 174.600 0.139 0.000 1.333 299 S CA -0.400 57.878 58.200 0.130 0.000 1.048 299 S CB 0.179 63.417 63.200 0.064 0.000 0.900 299 S HN 0.476 nan 8.310 nan 0.000 0.505 312 E N 2.388 122.509 120.200 -0.132 0.000 2.408 312 E HA 0.355 4.705 4.350 -0.000 0.000 0.266 312 E C -0.652 175.918 176.600 -0.050 0.000 1.025 312 E CA -0.752 55.610 56.400 -0.064 0.000 0.881 312 E CB 0.550 30.233 29.700 -0.028 0.000 1.660 312 E HN 0.351 nan 8.360 nan 0.000 0.458 313 N N 0.060 118.767 118.700 0.011 0.000 2.721 313 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 313 N C -0.304 175.290 175.510 0.139 0.000 1.072 313 N CA 1.001 54.091 53.050 0.067 0.000 0.710 313 N CB -1.800 36.721 38.487 0.056 0.000 0.993 313 N HN 0.405 nan 8.380 nan 0.000 0.547 314 L N 0.128 121.422 121.223 0.119 0.000 2.417 314 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 314 L C 0.783 177.877 176.870 0.374 0.000 1.158 314 L CA -0.289 54.661 54.840 0.183 0.000 0.819 314 L CB 0.217 42.370 42.059 0.157 0.000 1.112 314 L HN 0.185 nan 8.230 nan 0.000 0.458 315 F N -0.590 119.418 119.950 0.097 0.000 2.662 315 F HA 0.704 5.230 4.527 -0.001 0.000 0.312 315 F C -0.813 175.018 175.800 0.051 0.000 1.113 315 F CA -1.050 56.992 58.000 0.068 0.000 0.951 315 F CB 1.765 40.779 39.000 0.024 0.000 1.344 315 F HN 0.419 nan 8.300 nan 0.000 0.462 316 E N 1.845 122.106 120.200 0.102 0.000 2.272 316 E HA 0.582 4.932 4.350 -0.000 0.000 0.269 316 E C -1.865 174.672 176.600 -0.104 0.000 0.877 316 E CA -0.798 55.486 56.400 -0.193 0.000 0.755 316 E CB 2.329 31.851 29.700 -0.297 0.000 1.192 316 E HN 0.751 nan 8.360 nan 0.000 0.422 317 I N 5.404 125.887 120.570 -0.146 0.000 2.354 317 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 317 I C -0.273 175.774 176.117 -0.118 0.000 0.989 317 I CA -0.795 60.480 61.300 -0.041 0.000 1.188 317 I CB 1.400 39.429 38.000 0.048 0.000 1.342 317 I HN 0.458 nan 8.210 nan 0.000 0.457 318 I N 5.735 126.206 120.570 -0.165 0.000 2.354 318 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 318 I C 0.709 176.774 176.117 -0.086 0.000 1.007 318 I CA -0.452 60.683 61.300 -0.276 0.000 1.167 318 I CB 1.603 39.324 38.000 -0.465 0.000 1.320 318 I HN 0.613 nan 8.210 nan 0.000 0.458 319 T N 2.212 116.766 114.554 -0.000 0.000 2.754 319 T HA 0.362 4.712 4.350 -0.000 0.000 0.286 319 T C 1.366 176.080 174.700 0.024 0.000 0.997 319 T CA -0.080 62.058 62.100 0.063 0.000 0.982 319 T CB 1.625 70.583 68.868 0.150 0.000 1.027 319 T HN 0.600 nan 8.240 nan 0.000 0.529 320 A N 0.986 123.830 122.820 0.040 0.000 1.978 320 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 320 A C 1.804 179.394 177.584 0.010 0.000 1.170 320 A CA 1.614 53.664 52.037 0.022 0.000 0.636 320 A CB -0.915 18.102 19.000 0.028 0.000 0.810 320 A HN 0.974 nan 8.150 nan 0.000 0.448 321 D N -0.971 119.435 120.400 0.010 0.000 2.434 321 D HA 0.068 4.708 4.640 -0.000 0.000 0.232 321 D C 0.037 176.338 176.300 0.002 0.000 1.166 321 D CA 0.544 54.543 54.000 -0.002 0.000 0.830 321 D CB -0.670 40.119 40.800 -0.019 0.000 0.960 321 D HN 0.611 nan 8.370 nan 0.000 0.497 322 E N -1.611 118.591 120.200 0.003 0.000 3.628 322 E HA -0.150 4.200 4.350 -0.000 0.000 0.309 322 E C -0.403 176.225 176.600 0.046 0.000 0.839 322 E CA 0.304 56.713 56.400 0.014 0.000 1.123 322 E CB -1.621 28.103 29.700 0.040 0.000 1.568 322 E HN 0.210 nan 8.360 nan 0.000 0.440 323 V N 1.905 121.818 119.914 -0.001 0.000 2.614 323 V HA 0.105 4.225 4.120 -0.000 0.000 0.291 323 V C 0.605 176.623 176.094 -0.126 0.000 1.049 323 V CA 0.169 62.425 62.300 -0.074 0.000 1.038 323 V CB 0.837 32.570 31.823 -0.149 0.000 0.980 323 V HN 0.158 nan 8.190 nan 0.000 0.481 324 H N 4.015 122.890 119.070 -0.326 0.000 2.467 324 H HA 0.426 4.982 4.556 -0.000 0.000 0.326 324 H C -1.432 173.573 175.328 -0.539 0.000 1.094 324 H CA -0.343 55.489 56.048 -0.359 0.000 1.253 324 H CB 1.394 30.999 29.762 -0.262 0.000 1.439 324 H HN 0.561 nan 8.280 nan 0.000 0.479 325 Y N 2.139 122.301 120.300 -0.229 0.000 2.350 325 Y HA 0.229 4.779 4.550 0.001 0.000 0.338 325 Y C -0.659 174.963 175.900 -0.463 0.000 0.961 325 Y CA -0.758 57.227 58.100 -0.191 0.000 1.100 325 Y CB 1.126 39.508 38.460 -0.131 0.000 1.179 325 Y HN 0.457 nan 8.280 nan 0.000 0.454 326 F N 4.245 124.175 119.950 -0.033 0.000 2.427 326 F HA 0.639 5.166 4.527 -0.001 0.000 0.346 326 F C -0.408 175.350 175.800 -0.069 0.000 1.120 326 F CA -0.660 57.303 58.000 -0.061 0.000 1.033 326 F CB 0.963 39.919 39.000 -0.073 0.000 1.126 326 F HN 0.174 nan 8.300 nan 0.000 0.462 327 L N 2.695 123.880 121.223 -0.064 0.000 2.354 327 L HA 0.597 4.937 4.340 -0.000 0.000 0.264 327 L C -0.923 175.786 176.870 -0.267 0.000 1.008 327 L CA -0.922 53.731 54.840 -0.313 0.000 0.819 327 L CB 2.539 43.864 42.059 -1.225 0.000 1.339 327 L HN 0.525 nan 8.230 nan 0.000 0.420 328 Q N 1.292 120.989 119.800 -0.172 0.000 2.285 328 Q HA 0.703 5.043 4.340 -0.000 0.000 0.269 328 Q C -1.321 174.654 176.000 -0.041 0.000 1.030 328 Q CA -0.486 55.215 55.803 -0.170 0.000 0.788 328 Q CB 2.482 30.907 28.738 -0.522 0.000 1.266 328 Q HN 0.784 nan 8.270 nan 0.000 0.438 329 A N 2.129 125.023 122.820 0.123 0.000 2.252 329 A HA 0.742 5.062 4.320 -0.000 0.000 0.305 329 A C 0.542 178.163 177.584 0.061 0.000 1.097 329 A CA 0.327 52.446 52.037 0.136 0.000 0.849 329 A CB 0.776 19.913 19.000 0.229 0.000 1.142 329 A HN 0.935 nan 8.150 nan 0.000 0.499 330 A N -0.553 122.312 122.820 0.076 0.000 2.081 330 A HA 0.406 4.726 4.320 -0.000 0.000 0.214 330 A C 1.100 178.705 177.584 0.035 0.000 1.158 330 A CA 1.698 53.760 52.037 0.042 0.000 0.724 330 A CB -0.461 18.574 19.000 0.058 0.000 0.826 330 A HN 1.600 nan 8.150 nan 0.000 0.463 331 T N -6.345 108.241 114.554 0.053 0.000 2.883 331 T HA 0.521 4.870 4.350 -0.000 0.000 0.301 331 T C -2.771 171.952 174.700 0.039 0.000 1.158 331 T CA -1.393 60.729 62.100 0.037 0.000 1.007 331 T CB 1.762 70.650 68.868 0.034 0.000 1.186 331 T HN -0.163 nan 8.240 nan 0.000 0.499 332 P HA -0.027 nan 4.420 nan 0.000 0.217 332 P C 1.457 178.760 177.300 0.005 0.000 1.150 332 P CA 0.941 64.049 63.100 0.015 0.000 0.832 332 P CB 0.151 31.855 31.700 0.007 0.000 0.787 333 K N 0.467 120.871 120.400 0.006 0.000 2.057 333 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 333 K C 1.948 178.546 176.600 -0.003 0.000 1.049 333 K CA 1.515 57.798 56.287 -0.006 0.000 0.931 333 K CB -0.263 32.233 32.500 -0.006 0.000 0.714 333 K HN 0.069 nan 8.250 nan 0.000 0.440 334 E N 0.131 120.355 120.200 0.040 0.000 2.077 334 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 334 E C 2.201 178.887 176.600 0.144 0.000 0.989 334 E CA 1.027 57.494 56.400 0.111 0.000 0.800 334 E CB -0.043 29.774 29.700 0.195 0.000 0.746 334 E HN 0.282 nan 8.360 nan 0.000 0.452 335 R N 0.482 121.014 120.500 0.053 0.000 2.083 335 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 335 R C 2.234 178.399 176.300 -0.225 0.000 1.137 335 R CA 2.038 58.054 56.100 -0.140 0.000 0.951 335 R CB -0.298 29.959 30.300 -0.071 0.000 0.851 335 R HN 0.056 nan 8.270 nan 0.000 0.434 336 T N 0.723 115.208 114.554 -0.114 0.000 2.708 336 T HA -0.136 4.213 4.350 -0.000 0.000 0.266 336 T C 1.471 176.102 174.700 -0.115 0.000 1.037 336 T CA 1.765 63.800 62.100 -0.108 0.000 1.146 336 T CB -0.163 68.666 68.868 -0.065 0.000 0.865 336 T HN 0.448 nan 8.240 nan 0.000 0.435 337 E N -0.270 119.863 120.200 -0.111 0.000 2.077 337 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 337 E C 2.017 178.500 176.600 -0.195 0.000 0.989 337 E CA 1.104 57.405 56.400 -0.166 0.000 0.800 337 E CB -0.167 29.404 29.700 -0.215 0.000 0.746 337 E HN 0.609 nan 8.360 nan 0.000 0.452 338 W N 0.856 122.032 121.300 -0.206 0.000 2.381 338 W HA -0.069 4.591 4.660 -0.001 0.000 0.301 338 W C 2.111 178.477 176.519 -0.254 0.000 1.205 338 W CA 0.498 57.715 57.345 -0.213 0.000 1.285 338 W CB -0.125 29.170 29.460 -0.275 0.000 1.133 338 W HN 0.017 nan 8.180 nan 0.000 0.521 339 I N 0.278 120.749 120.570 -0.164 0.000 2.226 339 I HA -0.337 3.832 4.170 -0.000 0.000 0.245 339 I C 2.436 178.531 176.117 -0.037 0.000 1.100 339 I CA 1.492 62.709 61.300 -0.138 0.000 1.374 339 I CB -0.576 37.300 38.000 -0.208 0.000 1.057 339 I HN -0.069 nan 8.210 nan 0.000 0.413 340 K N 1.205 121.570 120.400 -0.059 0.000 2.032 340 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 340 K C 2.189 178.773 176.600 -0.027 0.000 1.048 340 K CA 1.696 57.956 56.287 -0.044 0.000 0.927 340 K CB -0.170 32.294 32.500 -0.061 0.000 0.712 340 K HN 0.297 nan 8.250 nan 0.000 0.441 341 A N 1.025 123.821 122.820 -0.041 0.000 1.902 341 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 341 A C 2.114 179.729 177.584 0.051 0.000 1.181 341 A CA 1.585 53.606 52.037 -0.028 0.000 0.623 341 A CB -0.599 18.334 19.000 -0.112 0.000 0.818 341 A HN 0.364 nan 8.150 nan 0.000 0.443 342 I N -0.604 120.037 120.570 0.117 0.000 2.226 342 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 342 I C 2.814 178.983 176.117 0.086 0.000 1.100 342 I CA 1.506 62.893 61.300 0.145 0.000 1.374 342 I CB -0.455 37.665 38.000 0.200 0.000 1.057 342 I HN 0.441 nan 8.210 nan 0.000 0.413 343 Q N 0.193 120.027 119.800 0.056 0.000 2.061 343 Q HA -0.230 4.109 4.340 -0.000 0.000 0.204 343 Q C 2.362 178.378 176.000 0.027 0.000 0.984 343 Q CA 1.677 57.502 55.803 0.036 0.000 0.846 343 Q CB -0.171 28.578 28.738 0.019 0.000 0.902 343 Q HN 0.528 nan 8.270 nan 0.000 0.421 344 M N -0.148 119.464 119.600 0.018 0.000 2.117 344 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 344 M C 2.255 178.564 176.300 0.016 0.000 1.065 344 M CA 1.476 56.782 55.300 0.010 0.000 1.114 344 M CB -0.288 32.311 32.600 -0.002 0.000 1.361 344 M HN 0.201 nan 8.290 nan 0.000 0.408 345 A N -0.036 122.802 122.820 0.030 0.000 2.168 345 A HA -0.074 4.245 4.320 -0.000 0.000 0.215 345 A C 2.142 179.743 177.584 0.029 0.000 1.152 345 A CA 1.587 53.643 52.037 0.032 0.000 0.716 345 A CB -0.687 18.348 19.000 0.059 0.000 0.794 345 A HN 0.583 nan 8.150 nan 0.000 0.465 346 S N -0.474 115.248 115.700 0.035 0.000 2.593 346 S HA 0.131 4.601 4.470 -0.000 0.000 0.217 346 S C 0.985 175.598 174.600 0.023 0.000 0.966 346 S CA -0.555 57.667 58.200 0.036 0.000 0.914 346 S CB -0.043 63.183 63.200 0.043 0.000 0.776 346 S HN 0.491 nan 8.310 nan 0.000 0.523 347 R N 0.000 120.509 120.500 0.015 0.000 2.786 347 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 347 R CA 0.000 56.106 56.100 0.009 0.000 0.921 347 R CB 0.000 30.303 30.300 0.006 0.000 0.687 347 R HN 0.000 nan 8.270 nan 0.000 0.535