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_C 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 0.000 176.113 176.094 0.031 0.000 1.182 244 V CA 0.000 62.310 62.300 0.017 0.000 1.235 244 V CB 0.000 31.828 31.823 0.009 0.000 1.184 245 I N 6.710 127.298 120.570 0.030 0.000 2.325 245 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 245 I C 0.702 176.837 176.117 0.029 0.000 1.019 245 I CA -0.254 61.075 61.300 0.047 0.000 1.302 245 I CB 1.609 39.635 38.000 0.044 0.000 1.401 245 I HN 0.629 nan 8.210 nan 0.000 0.485 246 I N 5.134 125.726 120.570 0.036 0.000 2.333 246 I HA 0.035 4.204 4.170 -0.001 0.000 0.246 246 I C 0.844 176.937 176.117 -0.040 0.000 1.106 246 I CA 1.188 62.489 61.300 0.002 0.000 1.411 246 I CB -0.331 37.678 38.000 0.015 0.000 1.082 246 I HN 0.505 nan 8.210 nan 0.000 0.420 247 K N 0.366 120.753 120.400 -0.020 0.000 2.557 247 K HA 0.414 4.733 4.320 -0.001 0.000 0.261 247 K C -1.620 175.006 176.600 0.043 0.000 0.932 247 K CA -0.672 55.541 56.287 -0.124 0.000 0.829 247 K CB 1.621 33.864 32.500 -0.428 0.000 1.358 247 K HN 0.147 nan 8.250 nan 0.000 0.430 248 Q N 1.407 121.252 119.800 0.074 0.000 2.495 248 Q HA 0.866 5.205 4.340 -0.001 0.000 0.287 248 Q C -0.582 175.639 176.000 0.369 0.000 1.078 248 Q CA -1.255 54.730 55.803 0.304 0.000 0.793 248 Q CB 2.652 31.521 28.738 0.218 0.000 1.459 248 Q HN 0.738 nan 8.270 nan 0.000 0.422 249 G N -0.423 108.718 108.800 0.568 0.000 2.313 249 G HA2 0.369 4.328 3.960 -0.001 0.000 0.296 249 G HA3 0.369 4.328 3.960 -0.001 0.000 0.296 249 G C -1.402 173.801 174.900 0.504 0.000 1.356 249 G CA -0.658 44.741 45.100 0.498 0.000 0.833 249 G HN 0.780 nan 8.290 nan 0.000 0.552 250 C N -0.353 119.171 119.300 0.373 0.000 2.364 250 C HA 0.938 5.397 4.460 -0.001 0.000 0.356 250 C C 0.261 175.399 174.990 0.246 0.000 1.201 250 C CA -0.259 58.956 59.018 0.328 0.000 2.227 250 C CB 0.126 27.997 27.740 0.220 0.000 2.387 250 C HN 0.672 nan 8.230 nan 0.000 0.546 251 L N 1.537 122.906 121.223 0.245 0.000 2.469 251 L HA 0.549 4.888 4.340 -0.001 0.000 0.256 251 L C -0.952 176.019 176.870 0.168 0.000 1.006 251 L CA -0.585 54.277 54.840 0.036 0.000 0.832 251 L CB 1.251 43.037 42.059 -0.455 0.000 1.421 251 L HN 0.463 nan 8.230 nan 0.000 0.410 252 L N 1.724 123.009 121.223 0.102 0.000 2.350 252 L HA 0.502 4.841 4.340 -0.001 0.000 0.275 252 L C -0.260 176.813 176.870 0.338 0.000 1.099 252 L CA -0.261 54.714 54.840 0.225 0.000 0.808 252 L CB 1.097 43.258 42.059 0.170 0.000 1.149 252 L HN 0.486 nan 8.230 nan 0.000 0.442 253 K N 2.595 123.207 120.400 0.355 0.000 2.378 253 K HA 0.326 4.645 4.320 -0.001 0.000 0.252 253 K C -1.092 175.453 176.600 -0.092 0.000 0.931 253 K CA -0.660 55.721 56.287 0.157 0.000 0.794 253 K CB 2.053 34.593 32.500 0.067 0.000 1.181 253 K HN 0.554 nan 8.250 nan 0.000 0.425 254 Q N 2.071 121.546 119.800 -0.541 0.000 2.235 254 Q HA 0.377 4.717 4.340 -0.001 0.000 0.250 254 Q C -0.137 175.478 176.000 -0.642 0.000 0.909 254 Q CA -0.638 54.533 55.803 -1.053 0.000 0.910 254 Q CB 1.340 29.087 28.738 -1.651 0.000 1.223 254 Q HN 0.857 nan 8.270 nan 0.000 0.432 255 G N 1.468 109.934 108.800 -0.558 0.000 2.569 255 G HA2 0.010 3.969 3.960 -0.001 0.000 0.249 255 G HA3 0.010 3.969 3.960 -0.001 0.000 0.249 255 G C 0.211 174.839 174.900 -0.452 0.000 1.216 255 G CA -0.255 44.571 45.100 -0.456 0.000 0.845 255 G HN 0.854 nan 8.290 nan 0.000 0.568 256 H N 0.714 119.701 119.070 -0.137 0.000 2.403 256 H HA 0.051 4.606 4.556 -0.001 0.000 0.298 256 H C 2.501 177.754 175.328 -0.124 0.000 1.059 256 H CA 1.039 57.012 56.048 -0.125 0.000 1.363 256 H CB 0.545 30.245 29.762 -0.103 0.000 1.410 256 H HN 0.475 nan 8.280 nan 0.000 0.528 257 R N 0.105 120.602 120.500 -0.006 0.000 2.142 257 R HA 0.171 4.510 4.340 -0.001 0.000 0.204 257 R C 1.935 178.189 176.300 -0.076 0.000 1.059 257 R CA 0.209 56.289 56.100 -0.034 0.000 1.055 257 R CB 0.515 30.805 30.300 -0.017 0.000 0.976 257 R HN 0.084 nan 8.270 nan 0.000 0.483 258 R N 0.148 120.588 120.500 -0.101 0.000 2.365 258 R HA 0.137 4.476 4.340 -0.001 0.000 0.223 258 R C -0.022 176.189 176.300 -0.149 0.000 0.899 258 R CA -0.055 55.984 56.100 -0.103 0.000 1.059 258 R CB 0.674 30.927 30.300 -0.078 0.000 1.086 258 R HN -0.092 nan 8.270 nan 0.000 0.522 259 K N -0.183 120.079 120.400 -0.231 0.000 3.472 259 K HA -0.159 4.160 4.320 -0.001 0.000 0.315 259 K C -0.626 175.745 176.600 -0.381 0.000 1.320 259 K CA 0.761 56.849 56.287 -0.332 0.000 0.962 259 K CB -1.880 30.480 32.500 -0.233 0.000 1.251 259 K HN 0.255 nan 8.250 nan 0.000 0.443 260 N N -0.139 118.390 118.700 -0.284 0.000 2.483 260 N HA 0.263 5.002 4.740 -0.001 0.000 0.269 260 N C -0.034 175.288 175.510 -0.314 0.000 1.209 260 N CA 0.098 53.035 53.050 -0.187 0.000 0.969 260 N CB 0.335 38.783 38.487 -0.066 0.000 1.173 260 N HN 0.051 nan 8.380 nan 0.000 0.475 261 W N 0.690 121.964 121.300 -0.044 0.000 2.529 261 W HA 0.412 5.071 4.660 -0.001 0.000 0.321 261 W C 0.108 176.613 176.519 -0.023 0.000 1.047 261 W CA -0.669 56.653 57.345 -0.039 0.000 1.216 261 W CB 1.156 30.597 29.460 -0.032 0.000 1.357 261 W HN 0.054 nan 8.180 nan 0.000 0.489 262 K N 2.296 122.812 120.400 0.192 0.000 2.270 262 K HA 0.552 4.871 4.320 -0.001 0.000 0.255 262 K C -0.814 175.875 176.600 0.148 0.000 0.936 262 K CA -1.146 55.215 56.287 0.123 0.000 0.809 262 K CB 2.328 34.857 32.500 0.048 0.000 1.131 262 K HN 0.126 nan 8.250 nan 0.000 0.427 263 V N 3.376 123.365 119.914 0.125 0.000 2.572 263 V HA 0.142 4.262 4.120 -0.001 0.000 0.291 263 V C 0.091 176.255 176.094 0.117 0.000 1.039 263 V CA 0.021 62.401 62.300 0.132 0.000 1.055 263 V CB 0.307 32.194 31.823 0.108 0.000 0.969 263 V HN 0.632 nan 8.190 nan 0.000 0.482 264 R N 2.895 123.486 120.500 0.151 0.000 2.807 264 R HA 0.495 4.834 4.340 -0.001 0.000 0.276 264 R C -0.534 175.817 176.300 0.085 0.000 0.979 264 R CA -0.904 55.213 56.100 0.029 0.000 0.928 264 R CB 1.522 31.673 30.300 -0.250 0.000 1.191 264 R HN 0.705 nan 8.270 nan 0.000 0.471 265 K N 2.025 122.457 120.400 0.053 0.000 2.258 265 K HA 0.353 4.673 4.320 -0.001 0.000 0.284 265 K C -1.129 175.526 176.600 0.092 0.000 1.051 265 K CA -0.091 56.294 56.287 0.164 0.000 0.923 265 K CB 0.492 33.080 32.500 0.146 0.000 1.046 265 K HN 0.324 nan 8.250 nan 0.000 0.474 266 F N 4.580 124.693 119.950 0.271 0.000 2.480 266 F HA 0.488 5.014 4.527 -0.002 0.000 0.329 266 F C 0.035 176.083 175.800 0.413 0.000 1.091 266 F CA -0.785 57.398 58.000 0.305 0.000 0.972 266 F CB 1.432 40.457 39.000 0.042 0.000 1.150 266 F HN 0.258 nan 8.300 nan 0.000 0.467 267 I N 4.472 125.397 120.570 0.591 0.000 2.468 267 I HA 0.267 4.436 4.170 -0.001 0.000 0.285 267 I C -1.354 175.044 176.117 0.468 0.000 1.039 267 I CA -0.880 60.702 61.300 0.469 0.000 1.074 267 I CB 1.974 40.185 38.000 0.351 0.000 1.228 267 I HN 0.310 nan 8.210 nan 0.000 0.436 268 L N 7.944 129.425 121.223 0.430 0.000 2.264 268 L HA 0.530 4.869 4.340 -0.001 0.000 0.289 268 L C -0.352 176.657 176.870 0.233 0.000 1.044 268 L CA 0.255 55.308 54.840 0.355 0.000 0.807 268 L CB 0.515 42.786 42.059 0.353 0.000 1.192 268 L HN 0.524 nan 8.230 nan 0.000 0.425 269 R N 3.468 124.105 120.500 0.227 0.000 2.832 269 R HA 0.566 4.906 4.340 -0.001 0.000 0.271 269 R C -0.948 175.399 176.300 0.079 0.000 0.996 269 R CA -0.813 55.372 56.100 0.142 0.000 0.977 269 R CB 1.932 32.331 30.300 0.164 0.000 1.168 269 R HN 0.745 nan 8.270 nan 0.000 0.482 270 E N 0.419 120.636 120.200 0.028 0.000 2.263 270 E HA 0.174 4.523 4.350 -0.001 0.000 0.264 270 E C -0.998 175.571 176.600 -0.051 0.000 0.923 270 E CA -0.685 55.708 56.400 -0.012 0.000 0.802 270 E CB 1.453 31.153 29.700 0.001 0.000 1.228 270 E HN 0.528 nan 8.360 nan 0.000 0.417 271 D N 1.447 121.803 120.400 -0.074 0.000 2.803 271 D HA -0.103 4.536 4.640 -0.001 0.000 0.233 271 D C -2.077 174.165 176.300 -0.098 0.000 1.182 271 D CA 0.357 54.312 54.000 -0.076 0.000 0.726 271 D CB -0.460 40.317 40.800 -0.038 0.000 0.987 271 D HN 0.490 nan 8.370 nan 0.000 0.412 272 P HA 0.553 nan 4.420 nan 0.000 0.284 272 P C -0.962 176.075 177.300 -0.440 0.000 1.258 272 P CA -0.726 62.176 63.100 -0.331 0.000 0.824 272 P CB 1.529 32.928 31.700 -0.502 0.000 1.038 273 A N 2.932 125.572 122.820 -0.301 0.000 2.376 273 A HA 0.420 4.739 4.320 -0.001 0.000 0.298 273 A C -0.771 176.725 177.584 -0.146 0.000 1.271 273 A CA -0.194 51.752 52.037 -0.151 0.000 0.926 273 A CB -0.718 18.260 19.000 -0.037 0.000 1.141 273 A HN 0.566 nan 8.150 nan 0.000 0.539 274 Y N 1.163 121.490 120.300 0.045 0.000 2.512 274 Y HA 0.481 5.030 4.550 -0.001 0.000 0.348 274 Y C -0.133 175.824 175.900 0.094 0.000 0.990 274 Y CA -0.976 57.112 58.100 -0.020 0.000 1.033 274 Y CB 2.342 40.814 38.460 0.021 0.000 1.259 274 Y HN 0.476 nan 8.280 nan 0.000 0.461 275 L N 4.292 125.650 121.223 0.225 0.000 2.313 275 L HA 0.384 4.723 4.340 -0.001 0.000 0.273 275 L C -0.959 176.015 176.870 0.172 0.000 1.028 275 L CA -0.446 54.567 54.840 0.289 0.000 0.871 275 L CB 0.103 42.324 42.059 0.270 0.000 1.242 275 L HN 0.767 nan 8.230 nan 0.000 0.434 276 H N 2.666 121.802 119.070 0.110 0.000 2.551 276 H HA 0.412 4.967 4.556 -0.001 0.000 0.358 276 H C -0.898 174.290 175.328 -0.233 0.000 1.151 276 H CA 0.423 56.353 56.048 -0.197 0.000 1.374 276 H CB 0.972 30.606 29.762 -0.214 0.000 1.473 276 H HN 0.399 nan 8.280 nan 0.000 0.574 277 Y N -0.759 119.217 120.300 -0.540 0.000 2.562 277 Y HA 0.615 5.164 4.550 -0.001 0.000 0.345 277 Y C -1.765 173.702 175.900 -0.721 0.000 1.045 277 Y CA -1.401 56.287 58.100 -0.686 0.000 1.028 277 Y CB 0.912 38.703 38.460 -1.114 0.000 1.297 277 Y HN 0.458 nan 8.280 nan 0.000 0.463 278 Y N -0.112 120.098 120.300 -0.150 0.000 2.581 278 Y HA 0.344 4.893 4.550 -0.001 0.000 0.345 278 Y C -0.709 175.165 175.900 -0.044 0.000 1.036 278 Y CA -1.389 56.659 58.100 -0.087 0.000 1.042 278 Y CB 1.610 40.030 38.460 -0.066 0.000 1.289 278 Y HN 0.680 nan 8.280 nan 0.000 0.471 279 D N 3.314 123.791 120.400 0.129 0.000 2.343 279 D HA 0.148 4.787 4.640 -0.001 0.000 0.255 279 D C -1.659 174.696 176.300 0.091 0.000 1.187 279 D CA -1.976 52.075 54.000 0.086 0.000 0.875 279 D CB 1.441 42.279 40.800 0.063 0.000 1.136 279 D HN 0.220 nan 8.370 nan 0.000 0.469 280 P HA -0.078 nan 4.420 nan 0.000 0.221 280 P C 0.265 177.594 177.300 0.048 0.000 1.145 280 P CA 0.823 63.963 63.100 0.066 0.000 0.795 280 P CB 0.317 32.060 31.700 0.072 0.000 0.775 281 A N -1.537 121.310 122.820 0.045 0.000 2.571 281 A HA 0.603 4.923 4.320 -0.001 0.000 0.274 281 A C 0.889 178.491 177.584 0.030 0.000 1.196 281 A CA 0.320 52.377 52.037 0.034 0.000 0.957 281 A CB 0.202 19.222 19.000 0.034 0.000 1.150 281 A HN 0.305 nan 8.150 nan 0.000 0.539 282 G N -2.957 105.865 108.800 0.035 0.000 2.827 282 G HA2 0.614 4.574 3.960 -0.001 0.000 0.296 282 G HA3 0.614 4.574 3.960 -0.001 0.000 0.296 282 G C 0.148 175.069 174.900 0.035 0.000 1.362 282 G CA -0.127 44.993 45.100 0.034 0.000 0.809 282 G HN 1.640 nan 8.290 nan 0.000 0.522 283 A N -0.283 122.556 122.820 0.033 0.000 2.251 283 A HA -0.146 4.173 4.320 -0.001 0.000 0.283 283 A C 1.477 179.103 177.584 0.071 0.000 1.415 283 A CA 1.698 53.761 52.037 0.043 0.000 0.742 283 A CB -1.568 17.459 19.000 0.046 0.000 1.151 283 A HN 1.469 nan 8.150 nan 0.000 0.354 284 E N 0.433 120.662 120.200 0.048 0.000 2.108 284 E HA -0.253 4.096 4.350 -0.001 0.000 0.203 284 E C 0.271 176.945 176.600 0.124 0.000 1.022 284 E CA 1.685 58.117 56.400 0.052 0.000 0.823 284 E CB -0.218 29.493 29.700 0.019 0.000 0.744 284 E HN 0.789 nan 8.360 nan 0.000 0.456 285 D N 2.802 123.252 120.400 0.084 0.000 2.455 285 D HA 0.092 4.731 4.640 -0.001 0.000 0.241 285 D C -2.111 174.211 176.300 0.038 0.000 1.138 285 D CA -1.103 52.934 54.000 0.063 0.000 0.877 285 D CB 0.755 41.558 40.800 0.005 0.000 1.187 285 D HN 0.198 nan 8.370 nan 0.000 0.451 286 P HA 0.021 nan 4.420 nan 0.000 0.269 286 P C 0.615 177.666 177.300 -0.414 0.000 1.209 286 P CA -0.166 62.592 63.100 -0.570 0.000 0.776 286 P CB 0.958 32.279 31.700 -0.632 0.000 0.876 287 L N 0.413 121.329 121.223 -0.512 0.000 2.270 287 L HA 0.218 4.557 4.340 -0.001 0.000 0.210 287 L C 1.420 177.999 176.870 -0.485 0.000 1.104 287 L CA 1.087 55.730 54.840 -0.328 0.000 0.804 287 L CB -0.419 41.575 42.059 -0.109 0.000 0.937 287 L HN 0.630 nan 8.230 nan 0.000 0.450 288 G N -1.132 107.034 108.800 -1.057 0.000 2.441 288 G HA2 0.619 4.578 3.960 -0.001 0.000 0.294 288 G HA3 0.619 4.578 3.960 -0.001 0.000 0.294 288 G C -2.209 171.938 174.900 -1.254 0.000 1.393 288 G CA 0.087 44.587 45.100 -0.999 0.000 0.796 288 G HN 0.034 nan 8.290 nan 0.000 0.494 289 A N -0.461 121.907 122.820 -0.753 0.000 2.486 289 A HA 0.771 5.090 4.320 -0.001 0.000 0.300 289 A C -1.187 176.201 177.584 -0.327 0.000 1.048 289 A CA -0.524 51.048 52.037 -0.776 0.000 0.696 289 A CB 1.598 19.739 19.000 -1.431 0.000 1.278 289 A HN 1.439 nan 8.150 nan 0.000 0.405 290 I N 1.773 122.222 120.570 -0.200 0.000 2.336 290 I HA 0.406 4.575 4.170 -0.001 0.000 0.292 290 I C -0.683 175.443 176.117 0.014 0.000 0.991 290 I CA -0.626 60.625 61.300 -0.081 0.000 1.227 290 I CB 0.800 38.670 38.000 -0.217 0.000 1.366 290 I HN 0.819 nan 8.210 nan 0.000 0.466 291 H N 7.051 126.184 119.070 0.104 0.000 2.742 291 H HA 0.221 4.776 4.556 -0.001 0.000 0.302 291 H C 0.658 176.059 175.328 0.122 0.000 1.069 291 H CA -0.007 56.154 56.048 0.188 0.000 1.446 291 H CB 1.154 31.014 29.762 0.163 0.000 1.462 291 H HN 0.565 nan 8.280 nan 0.000 0.499 292 L N 2.174 123.513 121.223 0.193 0.000 2.477 292 L HA 0.137 4.476 4.340 -0.001 0.000 0.220 292 L C 1.125 178.055 176.870 0.100 0.000 1.106 292 L CA -0.107 54.809 54.840 0.127 0.000 0.851 292 L CB 0.002 42.124 42.059 0.105 0.000 0.994 292 L HN 0.395 nan 8.230 nan 0.000 0.462 293 R N 1.568 122.127 120.500 0.098 0.000 2.480 293 R HA 0.189 4.529 4.340 -0.001 0.000 0.303 293 R C 1.035 177.370 176.300 0.058 0.000 0.985 293 R CA 1.019 57.156 56.100 0.062 0.000 1.051 293 R CB -0.050 30.282 30.300 0.053 0.000 0.935 293 R HN 0.307 nan 8.270 nan 0.000 0.410 294 G N 2.822 111.646 108.800 0.041 0.000 2.162 294 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.260 294 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.260 294 G C 0.453 175.372 174.900 0.032 0.000 0.976 294 G CA 0.272 45.391 45.100 0.032 0.000 0.655 294 G HN 1.049 nan 8.290 nan 0.000 0.533 295 C N -0.599 118.728 119.300 0.044 0.000 2.480 295 C HA 0.869 5.328 4.460 -0.001 0.000 0.358 295 C C 0.783 175.787 174.990 0.023 0.000 1.309 295 C CA -0.792 58.248 59.018 0.037 0.000 2.465 295 C CB 1.424 29.201 27.740 0.061 0.000 2.379 295 C HN 0.764 nan 8.230 nan 0.000 0.642 296 V N 2.168 122.084 119.914 0.003 0.000 2.604 296 V HA 0.679 4.798 4.120 -0.001 0.000 0.305 296 V C 0.081 176.178 176.094 0.006 0.000 1.043 296 V CA -0.294 62.007 62.300 0.001 0.000 0.888 296 V CB 1.289 33.102 31.823 -0.016 0.000 0.995 296 V HN 1.138 nan 8.190 nan 0.000 0.429 297 V N 1.937 121.872 119.914 0.035 0.000 2.540 297 V HA 0.944 5.063 4.120 -0.001 0.000 0.302 297 V C -0.411 175.725 176.094 0.071 0.000 1.035 297 V CA 0.027 62.371 62.300 0.073 0.000 0.873 297 V CB 1.986 33.886 31.823 0.128 0.000 0.992 297 V HN 0.888 nan 8.190 nan 0.000 0.428 298 T N 3.414 118.025 114.554 0.096 0.000 2.909 298 T HA 0.478 4.827 4.350 -0.001 0.000 0.299 298 T C -0.286 174.505 174.700 0.151 0.000 1.073 298 T CA -0.408 61.746 62.100 0.090 0.000 0.999 298 T CB 1.664 70.572 68.868 0.065 0.000 1.098 298 T HN 1.005 nan 8.240 nan 0.000 0.477 299 S N 1.183 116.951 115.700 0.114 0.000 2.576 299 S HA 0.616 5.085 4.470 -0.001 0.000 0.276 299 S C -0.084 174.603 174.600 0.144 0.000 1.339 299 S CA -0.372 57.908 58.200 0.135 0.000 1.039 299 S CB 0.198 63.436 63.200 0.063 0.000 0.902 299 S HN 0.492 nan 8.310 nan 0.000 0.516 312 E N 1.645 121.754 120.200 -0.152 0.000 2.412 312 E HA 0.295 4.644 4.350 -0.001 0.000 0.279 312 E C -0.942 175.624 176.600 -0.055 0.000 0.984 312 E CA -0.738 55.619 56.400 -0.072 0.000 0.788 312 E CB 1.133 30.799 29.700 -0.057 0.000 1.277 312 E HN 0.530 nan 8.360 nan 0.000 0.455 313 N N 1.133 119.837 118.700 0.007 0.000 2.735 313 N HA -0.199 4.541 4.740 -0.001 0.000 0.248 313 N C -0.625 174.970 175.510 0.143 0.000 1.083 313 N CA 0.818 53.907 53.050 0.064 0.000 0.703 313 N CB -1.570 36.949 38.487 0.053 0.000 1.005 313 N HN 0.387 nan 8.380 nan 0.000 0.550 314 L N 0.152 121.452 121.223 0.128 0.000 2.417 314 L HA 0.576 4.915 4.340 -0.001 0.000 0.268 314 L C 0.742 177.847 176.870 0.392 0.000 1.158 314 L CA -0.397 54.563 54.840 0.200 0.000 0.819 314 L CB 0.300 42.459 42.059 0.166 0.000 1.112 314 L HN 0.197 nan 8.230 nan 0.000 0.458 315 F N -0.806 119.206 119.950 0.103 0.000 2.686 315 F HA 0.695 5.221 4.527 -0.001 0.000 0.311 315 F C -0.909 174.921 175.800 0.050 0.000 1.128 315 F CA -1.024 57.018 58.000 0.071 0.000 0.946 315 F CB 1.771 40.786 39.000 0.025 0.000 1.336 315 F HN 0.411 nan 8.300 nan 0.000 0.457 316 E N 1.894 122.146 120.200 0.086 0.000 2.256 316 E HA 0.576 4.925 4.350 -0.001 0.000 0.268 316 E C -1.827 174.701 176.600 -0.121 0.000 0.877 316 E CA -0.789 55.482 56.400 -0.216 0.000 0.757 316 E CB 2.281 31.797 29.700 -0.306 0.000 1.183 316 E HN 0.737 nan 8.360 nan 0.000 0.418 317 I N 5.476 125.950 120.570 -0.160 0.000 2.354 317 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 317 I C -0.324 175.719 176.117 -0.125 0.000 0.989 317 I CA -0.729 60.543 61.300 -0.047 0.000 1.188 317 I CB 1.359 39.387 38.000 0.047 0.000 1.342 317 I HN 0.458 nan 8.210 nan 0.000 0.457 318 I N 5.783 126.252 120.570 -0.169 0.000 2.354 318 I HA 0.210 4.379 4.170 -0.001 0.000 0.286 318 I C 0.731 176.796 176.117 -0.086 0.000 1.007 318 I CA -0.454 60.677 61.300 -0.282 0.000 1.167 318 I CB 1.561 39.271 38.000 -0.484 0.000 1.320 318 I HN 0.607 nan 8.210 nan 0.000 0.458 319 T N 2.259 116.817 114.554 0.007 0.000 2.754 319 T HA 0.328 4.677 4.350 -0.001 0.000 0.286 319 T C 1.412 176.131 174.700 0.032 0.000 0.997 319 T CA -0.053 62.089 62.100 0.070 0.000 0.982 319 T CB 1.449 70.413 68.868 0.160 0.000 1.027 319 T HN 0.600 nan 8.240 nan 0.000 0.529 320 A N 0.931 123.778 122.820 0.045 0.000 1.978 320 A HA -0.072 4.247 4.320 -0.001 0.000 0.220 320 A C 1.805 179.398 177.584 0.015 0.000 1.170 320 A CA 1.651 53.703 52.037 0.024 0.000 0.636 320 A CB -0.879 18.136 19.000 0.024 0.000 0.810 320 A HN 0.975 nan 8.150 nan 0.000 0.448 321 D N -1.319 119.095 120.400 0.023 0.000 2.395 321 D HA 0.098 4.737 4.640 -0.001 0.000 0.226 321 D C 0.077 176.386 176.300 0.016 0.000 1.146 321 D CA 0.487 54.495 54.000 0.013 0.000 0.830 321 D CB -0.549 40.254 40.800 0.006 0.000 0.958 321 D HN 0.586 nan 8.370 nan 0.000 0.501 322 E N -1.426 118.783 120.200 0.015 0.000 3.801 322 E HA -0.146 4.203 4.350 -0.001 0.000 0.319 322 E C -0.397 176.238 176.600 0.059 0.000 0.784 322 E CA 0.339 56.756 56.400 0.027 0.000 1.183 322 E CB -1.520 28.209 29.700 0.048 0.000 1.601 322 E HN 0.207 nan 8.360 nan 0.000 0.441 323 V N 2.102 122.021 119.914 0.009 0.000 2.555 323 V HA 0.072 4.191 4.120 -0.001 0.000 0.286 323 V C 0.629 176.643 176.094 -0.133 0.000 1.044 323 V CA 0.286 62.542 62.300 -0.074 0.000 1.026 323 V CB 0.686 32.427 31.823 -0.137 0.000 0.981 323 V HN 0.151 nan 8.190 nan 0.000 0.480 324 H N 4.257 123.132 119.070 -0.326 0.000 2.489 324 H HA 0.405 4.961 4.556 -0.001 0.000 0.322 324 H C -1.362 173.644 175.328 -0.536 0.000 1.091 324 H CA -0.309 55.525 56.048 -0.356 0.000 1.291 324 H CB 1.212 30.826 29.762 -0.247 0.000 1.436 324 H HN 0.568 nan 8.280 nan 0.000 0.480 325 Y N 2.293 122.465 120.300 -0.214 0.000 2.350 325 Y HA 0.221 4.771 4.550 -0.001 0.000 0.338 325 Y C -0.639 175.006 175.900 -0.425 0.000 0.961 325 Y CA -0.767 57.228 58.100 -0.174 0.000 1.100 325 Y CB 1.114 39.495 38.460 -0.132 0.000 1.179 325 Y HN 0.460 nan 8.280 nan 0.000 0.454 326 F N 4.318 124.247 119.950 -0.036 0.000 2.427 326 F HA 0.630 5.156 4.527 -0.002 0.000 0.346 326 F C -0.430 175.331 175.800 -0.065 0.000 1.120 326 F CA -0.671 57.288 58.000 -0.067 0.000 1.033 326 F CB 0.906 39.863 39.000 -0.071 0.000 1.126 326 F HN 0.170 nan 8.300 nan 0.000 0.462 327 L N 2.609 123.787 121.223 -0.075 0.000 2.333 327 L HA 0.620 4.959 4.340 -0.001 0.000 0.263 327 L C -0.904 175.819 176.870 -0.244 0.000 1.014 327 L CA -0.963 53.697 54.840 -0.300 0.000 0.820 327 L CB 2.513 43.846 42.059 -1.210 0.000 1.352 327 L HN 0.520 nan 8.230 nan 0.000 0.421 328 Q N 1.195 120.901 119.800 -0.156 0.000 2.285 328 Q HA 0.718 5.057 4.340 -0.001 0.000 0.269 328 Q C -1.377 174.607 176.000 -0.028 0.000 1.030 328 Q CA -0.478 55.235 55.803 -0.150 0.000 0.788 328 Q CB 2.425 30.876 28.738 -0.479 0.000 1.266 328 Q HN 0.778 nan 8.270 nan 0.000 0.438 329 A N 2.168 125.065 122.820 0.129 0.000 2.252 329 A HA 0.764 5.083 4.320 -0.001 0.000 0.305 329 A C 0.495 178.115 177.584 0.060 0.000 1.097 329 A CA 0.258 52.376 52.037 0.135 0.000 0.849 329 A CB 0.844 19.980 19.000 0.227 0.000 1.142 329 A HN 0.944 nan 8.150 nan 0.000 0.499 330 A N -0.499 122.365 122.820 0.073 0.000 2.081 330 A HA 0.406 4.725 4.320 -0.001 0.000 0.214 330 A C 1.086 178.691 177.584 0.034 0.000 1.158 330 A CA 1.682 53.743 52.037 0.040 0.000 0.724 330 A CB -0.450 18.581 19.000 0.053 0.000 0.826 330 A HN 1.575 nan 8.150 nan 0.000 0.463 331 T N -6.249 108.335 114.554 0.050 0.000 2.883 331 T HA 0.520 4.869 4.350 -0.001 0.000 0.301 331 T C -2.702 172.019 174.700 0.035 0.000 1.158 331 T CA -1.441 60.679 62.100 0.034 0.000 1.007 331 T CB 1.784 70.671 68.868 0.032 0.000 1.186 331 T HN -0.166 nan 8.240 nan 0.000 0.499 332 P HA -0.068 nan 4.420 nan 0.000 0.216 332 P C 1.463 178.764 177.300 0.001 0.000 1.150 332 P CA 1.076 64.183 63.100 0.010 0.000 0.843 332 P CB 0.156 31.858 31.700 0.004 0.000 0.787 333 K N 0.135 120.536 120.400 0.002 0.000 2.057 333 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 333 K C 1.991 178.587 176.600 -0.008 0.000 1.049 333 K CA 1.459 57.739 56.287 -0.010 0.000 0.931 333 K CB -0.219 32.276 32.500 -0.010 0.000 0.714 333 K HN 0.097 nan 8.250 nan 0.000 0.440 334 E N 0.024 120.245 120.200 0.035 0.000 2.077 334 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 334 E C 2.166 178.845 176.600 0.132 0.000 0.989 334 E CA 1.044 57.508 56.400 0.106 0.000 0.800 334 E CB -0.039 29.777 29.700 0.192 0.000 0.746 334 E HN 0.256 nan 8.360 nan 0.000 0.452 335 R N 0.433 120.956 120.500 0.038 0.000 2.091 335 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 335 R C 2.193 178.349 176.300 -0.240 0.000 1.136 335 R CA 1.943 57.944 56.100 -0.165 0.000 0.959 335 R CB -0.221 30.018 30.300 -0.101 0.000 0.856 335 R HN 0.068 nan 8.270 nan 0.000 0.437 336 T N 0.729 115.209 114.554 -0.123 0.000 2.746 336 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 336 T C 1.430 176.057 174.700 -0.121 0.000 1.039 336 T CA 1.682 63.712 62.100 -0.116 0.000 1.142 336 T CB -0.136 68.689 68.868 -0.072 0.000 0.866 336 T HN 0.447 nan 8.240 nan 0.000 0.444 337 E N -0.071 120.058 120.200 -0.118 0.000 2.051 337 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 337 E C 2.027 178.503 176.600 -0.206 0.000 0.991 337 E CA 1.140 57.437 56.400 -0.173 0.000 0.799 337 E CB -0.204 29.362 29.700 -0.222 0.000 0.748 337 E HN 0.601 nan 8.360 nan 0.000 0.449 338 W N 0.965 122.146 121.300 -0.199 0.000 2.358 338 W HA -0.104 4.556 4.660 -0.001 0.000 0.303 338 W C 2.134 178.503 176.519 -0.249 0.000 1.208 338 W CA 0.575 57.796 57.345 -0.208 0.000 1.274 338 W CB -0.159 29.149 29.460 -0.253 0.000 1.138 338 W HN 0.026 nan 8.180 nan 0.000 0.515 339 I N 0.263 120.735 120.570 -0.164 0.000 2.252 339 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 339 I C 2.565 178.659 176.117 -0.038 0.000 1.102 339 I CA 1.423 62.642 61.300 -0.134 0.000 1.385 339 I CB -0.616 37.260 38.000 -0.207 0.000 1.064 339 I HN -0.061 nan 8.210 nan 0.000 0.414 340 K N 1.545 121.908 120.400 -0.061 0.000 2.026 340 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 340 K C 2.190 178.773 176.600 -0.028 0.000 1.048 340 K CA 1.703 57.963 56.287 -0.045 0.000 0.929 340 K CB -0.127 32.335 32.500 -0.063 0.000 0.713 340 K HN 0.283 nan 8.250 nan 0.000 0.439 341 A N 1.485 124.280 122.820 -0.043 0.000 1.902 341 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 341 A C 2.140 179.753 177.584 0.049 0.000 1.181 341 A CA 1.487 53.507 52.037 -0.030 0.000 0.623 341 A CB -0.542 18.385 19.000 -0.121 0.000 0.818 341 A HN 0.364 nan 8.150 nan 0.000 0.443 342 I N -0.498 120.142 120.570 0.116 0.000 2.179 342 I HA -0.329 3.840 4.170 -0.001 0.000 0.242 342 I C 2.814 178.981 176.117 0.085 0.000 1.088 342 I CA 1.605 62.991 61.300 0.143 0.000 1.357 342 I CB -0.472 37.647 38.000 0.198 0.000 1.051 342 I HN 0.438 nan 8.210 nan 0.000 0.409 343 Q N 0.010 119.843 119.800 0.056 0.000 2.096 343 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 343 Q C 2.377 178.393 176.000 0.027 0.000 0.982 343 Q CA 1.488 57.313 55.803 0.036 0.000 0.850 343 Q CB -0.148 28.602 28.738 0.019 0.000 0.901 343 Q HN 0.530 nan 8.270 nan 0.000 0.422 344 M N -0.274 119.338 119.600 0.019 0.000 2.117 344 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 344 M C 2.222 178.532 176.300 0.017 0.000 1.065 344 M CA 1.314 56.620 55.300 0.010 0.000 1.114 344 M CB -0.357 32.241 32.600 -0.002 0.000 1.361 344 M HN 0.225 nan 8.290 nan 0.000 0.408 345 A N -0.052 122.786 122.820 0.031 0.000 2.119 345 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 345 A C 2.138 179.741 177.584 0.032 0.000 1.153 345 A CA 1.613 53.670 52.037 0.034 0.000 0.692 345 A CB -0.608 18.428 19.000 0.060 0.000 0.799 345 A HN 0.595 nan 8.150 nan 0.000 0.458 346 S N -0.709 115.014 115.700 0.038 0.000 2.562 346 S HA 0.138 4.607 4.470 -0.001 0.000 0.221 346 S C 0.981 175.597 174.600 0.025 0.000 0.975 346 S CA -0.305 57.918 58.200 0.039 0.000 0.918 346 S CB -0.102 63.125 63.200 0.044 0.000 0.772 346 S HN 0.523 nan 8.310 nan 0.000 0.531 347 R N 0.000 120.510 120.500 0.017 0.000 2.786 347 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 347 R CA 0.000 56.107 56.100 0.011 0.000 0.921 347 R CB 0.000 30.305 30.300 0.008 0.000 0.687 347 R HN 0.000 nan 8.270 nan 0.000 0.535