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 3g76_1_D DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHSLEECL DATA SEQUENCE VRTTH 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.607 174.600 0.012 0.000 1.055 253 S CA 0.000 58.206 58.200 0.011 0.000 1.107 253 S CB 0.000 63.205 63.200 0.008 0.000 0.593 254 T N 2.600 117.162 114.554 0.013 0.000 3.291 254 T HA 0.567 4.918 4.350 0.000 0.000 0.344 254 T C -1.797 172.913 174.700 0.017 0.000 1.293 254 T CA -0.487 61.621 62.100 0.013 0.000 1.108 254 T CB 1.696 70.566 68.868 0.004 0.000 1.231 254 T HN 0.233 nan 8.240 nan 0.000 0.474 255 N N 3.248 121.966 118.700 0.030 0.000 2.640 255 N HA 0.567 5.307 4.740 0.000 0.000 0.262 255 N C -1.437 174.109 175.510 0.060 0.000 1.174 255 N CA -0.358 52.723 53.050 0.051 0.000 0.791 255 N CB 0.465 39.003 38.487 0.086 0.000 1.279 255 N HN 0.549 nan 8.380 nan 0.000 0.535 256 L N 2.135 123.327 121.223 -0.052 0.000 2.333 256 L HA 0.740 5.080 4.340 0.000 0.000 0.263 256 L C -2.015 174.559 176.870 -0.494 0.000 1.014 256 L CA -2.203 52.557 54.840 -0.134 0.000 0.820 256 L CB 2.454 44.472 42.059 -0.070 0.000 1.352 256 L HN 0.360 nan 8.230 nan 0.000 0.421 257 P HA 0.112 nan 4.420 nan 0.000 0.267 257 P C -0.110 176.947 177.300 -0.405 0.000 1.205 257 P CA -0.133 62.482 63.100 -0.809 0.000 0.765 257 P CB 0.769 32.250 31.700 -0.366 0.000 0.828 258 R N 1.771 122.042 120.500 -0.382 0.000 2.237 258 R HA -0.051 4.290 4.340 0.000 0.000 0.219 258 R C 0.528 176.768 176.300 -0.099 0.000 1.080 258 R CA 0.773 56.759 56.100 -0.189 0.000 0.995 258 R CB -0.037 30.173 30.300 -0.150 0.000 0.875 258 R HN 0.459 nan 8.270 nan 0.000 0.462 259 N N -0.586 118.065 118.700 -0.081 0.000 2.722 259 N HA 0.147 4.887 4.740 0.000 0.000 0.242 259 N C -2.433 173.106 175.510 0.048 0.000 1.398 259 N CA -1.810 51.231 53.050 -0.016 0.000 0.755 259 N CB 1.427 39.918 38.487 0.006 0.000 1.268 259 N HN -0.242 nan 8.380 nan 0.000 0.522 260 P HA -0.134 nan 4.420 nan 0.000 0.218 260 P C 1.490 178.780 177.300 -0.016 0.000 1.148 260 P CA 0.957 64.090 63.100 0.055 0.000 0.822 260 P CB 0.382 32.090 31.700 0.014 0.000 0.784 261 S N -1.329 114.332 115.700 -0.066 0.000 2.407 261 S HA -0.174 4.296 4.470 0.000 0.000 0.235 261 S C 1.431 175.915 174.600 -0.194 0.000 1.036 261 S CA 1.300 59.425 58.200 -0.124 0.000 1.013 261 S CB -0.709 62.411 63.200 -0.133 0.000 0.820 261 S HN -0.058 nan 8.310 nan 0.000 0.476 262 M N 0.505 119.971 119.600 -0.224 0.000 2.560 262 M HA 0.408 4.888 4.480 0.000 0.000 0.297 262 M C 1.535 177.642 176.300 -0.321 0.000 1.201 262 M CA 0.025 55.119 55.300 -0.344 0.000 0.973 262 M CB -0.610 31.551 32.600 -0.731 0.000 1.401 262 M HN 0.418 nan 8.290 nan 0.000 0.497 263 A N -0.288 122.395 122.820 -0.228 0.000 2.014 263 A HA -0.041 4.279 4.320 0.000 0.000 0.218 263 A C 1.060 178.350 177.584 -0.490 0.000 1.163 263 A CA 0.861 52.614 52.037 -0.474 0.000 0.652 263 A CB -0.164 18.820 19.000 -0.025 0.000 0.808 263 A HN 0.335 nan 8.150 nan 0.000 0.449 264 D N -2.469 117.768 120.400 -0.272 0.000 2.360 264 D HA 0.167 4.808 4.640 0.000 0.000 0.242 264 D C 0.460 176.675 176.300 -0.141 0.000 1.184 264 D CA -0.019 53.885 54.000 -0.160 0.000 0.930 264 D CB 0.580 41.322 40.800 -0.096 0.000 1.161 264 D HN 0.332 nan 8.370 nan 0.000 0.447 265 Y N 1.293 121.511 120.300 -0.137 0.000 2.347 265 Y HA -0.070 4.481 4.550 0.001 0.000 0.294 265 Y C 1.857 177.745 175.900 -0.020 0.000 1.117 265 Y CA 1.182 59.236 58.100 -0.077 0.000 1.184 265 Y CB 0.345 38.787 38.460 -0.030 0.000 1.047 265 Y HN 0.317 nan 8.280 nan 0.000 0.546 266 E N 0.809 121.044 120.200 0.059 0.000 2.153 266 E HA -0.138 4.212 4.350 0.000 0.000 0.194 266 E C 2.269 178.847 176.600 -0.037 0.000 0.988 266 E CA 1.274 57.688 56.400 0.024 0.000 0.811 266 E CB -0.536 29.211 29.700 0.077 0.000 0.746 266 E HN 0.548 nan 8.360 nan 0.000 0.466 267 A N 0.762 123.523 122.820 -0.099 0.000 2.019 267 A HA -0.173 4.148 4.320 0.000 0.000 0.219 267 A C 1.982 179.490 177.584 -0.127 0.000 1.164 267 A CA 1.383 53.331 52.037 -0.149 0.000 0.644 267 A CB -0.192 18.688 19.000 -0.199 0.000 0.805 267 A HN 0.078 nan 8.150 nan 0.000 0.449 268 R N -0.757 119.641 120.500 -0.170 0.000 2.064 268 R HA 0.035 4.376 4.340 0.000 0.000 0.221 268 R C 1.891 178.135 176.300 -0.094 0.000 1.136 268 R CA 1.242 57.259 56.100 -0.138 0.000 0.980 268 R CB -0.533 29.702 30.300 -0.108 0.000 0.876 268 R HN 0.616 nan 8.270 nan 0.000 0.437 269 I N -0.774 119.655 120.570 -0.235 0.000 2.700 269 I HA -0.164 4.006 4.170 0.000 0.000 0.261 269 I C 1.939 178.070 176.117 0.022 0.000 1.219 269 I CA 1.194 62.456 61.300 -0.064 0.000 1.463 269 I CB -0.664 37.179 38.000 -0.263 0.000 1.092 269 I HN -0.035 nan 8.210 nan 0.000 0.452 270 F N 2.473 122.349 119.950 -0.125 0.000 2.171 270 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 270 F C 2.760 178.491 175.800 -0.116 0.000 1.090 270 F CA 2.161 60.106 58.000 -0.091 0.000 1.293 270 F CB -0.364 38.578 39.000 -0.096 0.000 1.013 270 F HN 0.262 nan 8.300 nan 0.000 0.486 271 T N -1.985 112.548 114.554 -0.035 0.000 2.759 271 T HA -0.261 4.089 4.350 0.000 0.000 0.269 271 T C 1.401 175.882 174.700 -0.365 0.000 1.042 271 T CA 1.280 63.234 62.100 -0.243 0.000 1.140 271 T CB -1.230 67.377 68.868 -0.435 0.000 0.864 271 T HN 0.242 nan 8.240 nan 0.000 0.455 272 F N 1.892 121.788 119.950 -0.090 0.000 2.696 272 F HA 0.494 5.021 4.527 0.001 0.000 0.296 272 F C 2.113 177.900 175.800 -0.022 0.000 1.181 272 F CA -0.672 57.276 58.000 -0.086 0.000 1.411 272 F CB -0.418 38.365 39.000 -0.361 0.000 1.014 272 F HN 0.245 nan 8.300 nan 0.000 0.512 273 G N -0.364 108.431 108.800 -0.008 0.000 2.509 273 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 273 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 273 G C 1.328 176.227 174.900 -0.002 0.000 1.124 273 G CA 1.296 46.333 45.100 -0.106 0.000 0.776 273 G HN 0.362 nan 8.290 nan 0.000 0.547 274 T N -1.600 113.012 114.554 0.096 0.000 3.487 274 T HA 0.200 4.550 4.350 0.000 0.000 0.287 274 T C -0.553 174.269 174.700 0.203 0.000 1.004 274 T CA -0.810 61.351 62.100 0.100 0.000 0.977 274 T CB -0.547 68.350 68.868 0.048 0.000 1.180 274 T HN 0.290 nan 8.240 nan 0.000 0.490 275 W N 3.272 124.599 121.300 0.045 0.000 2.433 275 W HA 0.303 4.963 4.660 -0.000 0.000 0.331 275 W C 0.571 177.071 176.519 -0.031 0.000 1.110 275 W CA -0.953 56.446 57.345 0.091 0.000 1.450 275 W CB 0.396 29.964 29.460 0.180 0.000 1.348 275 W HN 0.538 nan 8.180 nan 0.000 0.415 276 I N 2.864 123.153 120.570 -0.468 0.000 3.793 276 I HA 0.140 4.310 4.170 0.000 0.000 0.315 276 I C -0.395 175.278 176.117 -0.740 0.000 1.275 276 I CA -0.040 60.931 61.300 -0.549 0.000 1.214 276 I CB -0.515 37.140 38.000 -0.576 0.000 1.018 276 I HN 0.125 nan 8.210 nan 0.000 0.439 277 Y N 1.223 121.061 120.300 -0.771 0.000 2.403 277 Y HA 0.334 4.884 4.550 -0.000 0.000 0.323 277 Y C 2.009 177.733 175.900 -0.293 0.000 1.226 277 Y CA -0.147 57.566 58.100 -0.644 0.000 1.235 277 Y CB 1.331 39.206 38.460 -0.976 0.000 1.248 277 Y HN 0.025 nan 8.280 nan 0.000 0.489 278 S N -0.613 115.121 115.700 0.057 0.000 2.345 278 S HA -0.085 4.386 4.470 0.000 0.000 0.220 278 S C 0.501 175.171 174.600 0.118 0.000 1.031 278 S CA 0.503 58.747 58.200 0.073 0.000 0.996 278 S CB -1.060 62.182 63.200 0.071 0.000 0.882 278 S HN 0.403 nan 8.310 nan 0.000 0.445 279 V N 4.434 124.425 119.914 0.129 0.000 2.699 279 V HA -0.052 4.068 4.120 0.000 0.000 0.296 279 V C 0.781 176.921 176.094 0.077 0.000 1.030 279 V CA -0.152 62.180 62.300 0.052 0.000 1.219 279 V CB -1.446 30.301 31.823 -0.126 0.000 0.848 279 V HN 0.597 nan 8.190 nan 0.000 0.468 280 N N 5.495 124.171 118.700 -0.041 0.000 2.359 280 N HA -0.053 4.687 4.740 0.000 0.000 0.261 280 N C 1.213 176.529 175.510 -0.324 0.000 1.267 280 N CA 0.422 53.420 53.050 -0.087 0.000 0.864 280 N CB 0.759 39.209 38.487 -0.061 0.000 1.063 280 N HN 0.841 nan 8.380 nan 0.000 0.474 281 K N 3.023 123.190 120.400 -0.388 0.000 2.155 281 K HA -0.091 4.229 4.320 0.000 0.000 0.203 281 K C 1.116 177.282 176.600 -0.723 0.000 1.052 281 K CA 1.033 56.755 56.287 -0.941 0.000 0.948 281 K CB 0.122 32.206 32.500 -0.694 0.000 0.728 281 K HN 0.439 nan 8.250 nan 0.000 0.448 282 E N 1.617 121.642 120.200 -0.293 0.000 2.046 282 E HA -0.124 4.227 4.350 0.000 0.000 0.190 282 E C 2.162 178.734 176.600 -0.045 0.000 0.982 282 E CA 1.243 57.605 56.400 -0.064 0.000 0.800 282 E CB 0.004 29.735 29.700 0.050 0.000 0.756 282 E HN 0.312 nan 8.360 nan 0.000 0.449 283 Q N 0.105 119.839 119.800 -0.111 0.000 2.030 283 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 283 Q C 2.300 178.195 176.000 -0.174 0.000 0.986 283 Q CA 1.484 57.238 55.803 -0.083 0.000 0.843 283 Q CB -0.279 28.423 28.738 -0.061 0.000 0.904 283 Q HN 0.262 nan 8.270 nan 0.000 0.420 284 L N 0.227 121.244 121.223 -0.344 0.000 1.990 284 L HA -0.268 4.072 4.340 0.000 0.000 0.213 284 L C 2.583 179.423 176.870 -0.051 0.000 1.072 284 L CA 1.228 55.883 54.840 -0.308 0.000 0.755 284 L CB -0.831 40.743 42.059 -0.808 0.000 0.889 284 L HN 0.251 nan 8.230 nan 0.000 0.432 285 A N -0.101 122.609 122.820 -0.183 0.000 1.892 285 A HA -0.262 4.058 4.320 0.000 0.000 0.218 285 A C 2.439 180.143 177.584 0.200 0.000 1.188 285 A CA 1.991 54.061 52.037 0.055 0.000 0.631 285 A CB -0.614 18.288 19.000 -0.164 0.000 0.822 285 A HN 0.345 nan 8.150 nan 0.000 0.447 286 R N -1.007 119.651 120.500 0.264 0.000 2.148 286 R HA 0.017 4.357 4.340 0.000 0.000 0.223 286 R C 2.052 178.422 176.300 0.116 0.000 1.088 286 R CA 0.864 57.140 56.100 0.293 0.000 0.985 286 R CB -0.282 30.164 30.300 0.243 0.000 0.880 286 R HN 0.501 nan 8.270 nan 0.000 0.451 287 A N -0.239 122.444 122.820 -0.228 0.000 2.235 287 A HA 0.165 4.485 4.320 0.000 0.000 0.208 287 A C 1.224 178.755 177.584 -0.087 0.000 1.172 287 A CA 0.903 52.469 52.037 -0.786 0.000 0.786 287 A CB -0.061 18.442 19.000 -0.829 0.000 0.804 287 A HN 0.458 nan 8.150 nan 0.000 0.479 288 G N -2.409 106.441 108.800 0.084 0.000 2.159 288 G HA2 -0.199 3.761 3.960 0.000 0.000 0.227 288 G HA3 -0.199 3.761 3.960 0.000 0.000 0.227 288 G C -0.153 174.738 174.900 -0.014 0.000 0.986 288 G CA -0.045 45.076 45.100 0.034 0.000 0.651 288 G HN 0.276 nan 8.290 nan 0.000 0.523 289 F N 0.731 120.808 119.950 0.211 0.000 2.399 289 F HA 0.738 5.265 4.527 0.000 0.000 0.334 289 F C 0.516 176.514 175.800 0.329 0.000 1.097 289 F CA -1.161 56.963 58.000 0.208 0.000 1.076 289 F CB 1.149 40.217 39.000 0.113 0.000 1.162 289 F HN 0.280 nan 8.300 nan 0.000 0.495 290 Y N 0.154 120.613 120.300 0.265 0.000 2.492 290 Y HA 0.844 5.394 4.550 -0.000 0.000 0.346 290 Y C -0.517 175.208 175.900 -0.292 0.000 0.997 290 Y CA -1.943 56.051 58.100 -0.176 0.000 1.025 290 Y CB 0.439 38.801 38.460 -0.163 0.000 1.263 290 Y HN 0.780 nan 8.280 nan 0.000 0.454 291 A N 3.031 125.355 122.820 -0.827 0.000 2.346 291 A HA 0.500 4.820 4.320 0.000 0.000 0.255 291 A C 0.167 177.662 177.584 -0.148 0.000 1.113 291 A CA -0.383 51.418 52.037 -0.393 0.000 0.798 291 A CB 0.231 19.021 19.000 -0.351 0.000 1.073 291 A HN 1.030 nan 8.150 nan 0.000 0.502 292 L N -0.290 120.930 121.223 -0.005 0.000 3.217 292 L HA 0.315 4.655 4.340 0.000 0.000 0.288 292 L C 1.510 178.421 176.870 0.068 0.000 1.202 292 L CA 0.638 55.495 54.840 0.028 0.000 1.027 292 L CB 0.304 42.364 42.059 0.001 0.000 1.427 292 L HN 1.214 nan 8.230 nan 0.000 0.600 293 G N 0.509 109.370 108.800 0.102 0.000 2.454 293 G HA2 -0.277 3.684 3.960 0.000 0.000 0.225 293 G HA3 -0.277 3.684 3.960 0.000 0.000 0.225 293 G C 0.251 175.220 174.900 0.114 0.000 1.138 293 G CA -0.197 44.965 45.100 0.104 0.000 0.667 293 G HN 0.330 nan 8.290 nan 0.000 0.512 294 E N 1.705 121.965 120.200 0.100 0.000 2.316 294 E HA 0.489 4.840 4.350 0.000 0.000 0.275 294 E C 1.468 178.143 176.600 0.125 0.000 1.029 294 E CA 1.135 57.589 56.400 0.090 0.000 0.871 294 E CB 0.435 30.169 29.700 0.058 0.000 1.022 294 E HN 1.169 nan 8.360 nan 0.000 0.418 295 G N 4.311 113.184 108.800 0.123 0.000 2.668 295 G HA2 -0.429 3.531 3.960 0.000 0.000 0.429 295 G HA3 -0.429 3.531 3.960 0.000 0.000 0.429 295 G C 0.532 175.515 174.900 0.139 0.000 1.182 295 G CA 1.209 46.401 45.100 0.153 0.000 0.911 295 G HN 0.756 nan 8.290 nan 0.000 0.631 296 D N 0.572 120.880 120.400 -0.154 0.000 2.388 296 D HA 0.178 4.818 4.640 0.000 0.000 0.221 296 D C 0.524 177.009 176.300 0.309 0.000 1.133 296 D CA -0.078 53.834 54.000 -0.146 0.000 0.831 296 D CB -0.065 40.348 40.800 -0.645 0.000 0.962 296 D HN 0.486 nan 8.370 nan 0.000 0.502 297 K N 0.770 121.286 120.400 0.192 0.000 2.484 297 K HA 0.255 4.575 4.320 0.000 0.000 0.280 297 K C 0.090 176.785 176.600 0.158 0.000 1.013 297 K CA 0.128 56.501 56.287 0.142 0.000 1.029 297 K CB 1.200 33.742 32.500 0.070 0.000 0.902 297 K HN 0.151 nan 8.250 nan 0.000 0.481 298 V N -0.373 119.608 119.914 0.112 0.000 3.012 298 V HA 0.512 4.632 4.120 0.000 0.000 0.307 298 V C -0.876 175.218 176.094 0.000 0.000 1.166 298 V CA -1.222 61.092 62.300 0.023 0.000 0.974 298 V CB 2.172 34.061 31.823 0.110 0.000 1.040 298 V HN 0.595 nan 8.190 nan 0.000 0.428 299 K N 1.384 121.648 120.400 -0.225 0.000 2.267 299 K HA 0.643 4.963 4.320 0.000 0.000 0.246 299 K C -0.979 175.635 176.600 0.023 0.000 0.954 299 K CA -0.494 55.712 56.287 -0.134 0.000 0.824 299 K CB 2.251 34.568 32.500 -0.306 0.000 1.167 299 K HN 1.021 nan 8.250 nan 0.000 0.431 300 C N 3.433 122.761 119.300 0.046 0.000 2.527 300 C HA 0.255 4.715 4.460 0.000 0.000 0.396 300 C C 1.839 176.922 174.990 0.154 0.000 1.289 300 C CA -0.661 58.301 59.018 -0.092 0.000 2.047 300 C CB -1.257 26.301 27.740 -0.303 0.000 2.568 300 C HN 0.925 nan 8.230 nan 0.000 0.573 301 F N 3.503 123.523 119.950 0.117 0.000 2.604 301 F HA 0.049 4.576 4.527 0.000 0.000 0.298 301 F C 1.920 177.725 175.800 0.009 0.000 1.131 301 F CA 1.626 59.679 58.000 0.089 0.000 1.457 301 F CB -0.602 38.352 39.000 -0.077 0.000 1.095 301 F HN 0.833 nan 8.300 nan 0.000 0.574 302 H N 0.320 118.727 119.070 -1.105 0.000 2.393 302 H HA 0.052 4.608 4.556 0.001 0.000 0.301 302 H C 1.934 177.029 175.328 -0.387 0.000 1.019 302 H CA 1.537 56.983 56.048 -1.004 0.000 1.311 302 H CB 0.005 29.136 29.762 -1.051 0.000 1.475 302 H HN 0.408 nan 8.280 nan 0.000 0.572 303 C N 0.054 119.307 119.300 -0.079 0.000 2.791 303 C HA 0.503 4.963 4.460 0.000 0.000 0.270 303 C C 1.682 176.579 174.990 -0.155 0.000 1.257 303 C CA 0.394 59.381 59.018 -0.051 0.000 1.699 303 C CB -0.537 27.236 27.740 0.055 0.000 1.904 303 C HN 0.740 nan 8.230 nan 0.000 0.603 304 G N 0.776 109.488 108.800 -0.146 0.000 2.187 304 G HA2 0.006 3.966 3.960 0.000 0.000 0.261 304 G HA3 0.006 3.966 3.960 0.000 0.000 0.261 304 G C 0.444 175.218 174.900 -0.210 0.000 1.000 304 G CA 0.328 45.354 45.100 -0.122 0.000 0.718 304 G HN 1.251 nan 8.290 nan 0.000 0.519 305 G N -0.485 108.072 108.800 -0.404 0.000 2.415 305 G HA2 0.695 4.655 3.960 0.000 0.000 0.269 305 G HA3 0.695 4.655 3.960 0.000 0.000 0.269 305 G C 0.343 175.212 174.900 -0.051 0.000 1.209 305 G CA 0.333 44.989 45.100 -0.741 0.000 0.835 305 G HN 1.228 nan 8.290 nan 0.000 0.534 306 G N 0.143 109.035 108.800 0.153 0.000 2.513 306 G HA2 0.599 4.559 3.960 0.000 0.000 0.317 306 G HA3 0.599 4.559 3.960 0.000 0.000 0.317 306 G C -0.908 174.052 174.900 0.100 0.000 1.277 306 G CA -0.646 44.538 45.100 0.141 0.000 0.955 306 G HN 0.612 nan 8.290 nan 0.000 0.484 307 L N 1.558 122.775 121.223 -0.010 0.000 2.386 307 L HA 0.728 5.068 4.340 0.000 0.000 0.271 307 L C 0.404 177.123 176.870 -0.251 0.000 0.993 307 L CA -0.835 53.833 54.840 -0.286 0.000 0.819 307 L CB 2.702 44.403 42.059 -0.598 0.000 1.294 307 L HN 0.783 nan 8.230 nan 0.000 0.414 308 T N -3.151 111.180 114.554 -0.371 0.000 2.864 308 T HA 0.471 4.821 4.350 0.000 0.000 0.289 308 T C -0.475 174.020 174.700 -0.342 0.000 1.082 308 T CA -0.606 61.350 62.100 -0.239 0.000 1.009 308 T CB 1.790 70.580 68.868 -0.130 0.000 1.234 308 T HN 0.584 nan 8.240 nan 0.000 0.526 309 D N -0.242 120.056 120.400 -0.170 0.000 2.699 309 D HA -0.112 4.528 4.640 0.000 0.000 0.239 309 D C -0.887 175.340 176.300 -0.121 0.000 1.136 309 D CA 0.746 54.667 54.000 -0.132 0.000 0.668 309 D CB -1.703 39.013 40.800 -0.141 0.000 1.060 309 D HN 0.576 nan 8.370 nan 0.000 0.429 310 W N 0.528 121.751 121.300 -0.128 0.000 2.131 310 W HA 0.150 4.810 4.660 -0.000 0.000 0.357 310 W C 1.316 177.814 176.519 -0.035 0.000 1.312 310 W CA 0.186 57.490 57.345 -0.069 0.000 1.334 310 W CB 0.436 29.860 29.460 -0.061 0.000 1.238 310 W HN -0.246 nan 8.180 nan 0.000 0.626 311 K N 1.118 121.693 120.400 0.292 0.000 2.208 311 K HA 0.276 4.596 4.320 0.000 0.000 0.247 311 K C -1.721 174.996 176.600 0.194 0.000 0.953 311 K CA -2.346 54.053 56.287 0.187 0.000 0.837 311 K CB 0.546 33.132 32.500 0.145 0.000 1.131 311 K HN -0.045 nan 8.250 nan 0.000 0.431 312 P HA -0.128 nan 4.420 nan 0.000 0.218 312 P C 0.944 178.309 177.300 0.108 0.000 1.149 312 P CA 1.203 64.369 63.100 0.110 0.000 0.817 312 P CB 0.345 32.094 31.700 0.081 0.000 0.785 313 S N -1.930 113.837 115.700 0.112 0.000 2.458 313 S HA 0.010 4.481 4.470 0.000 0.000 0.223 313 S C 0.938 175.623 174.600 0.142 0.000 1.019 313 S CA -0.091 58.174 58.200 0.108 0.000 0.937 313 S CB -0.923 62.332 63.200 0.091 0.000 0.788 313 S HN 0.104 nan 8.310 nan 0.000 0.511 314 E N 1.976 122.289 120.200 0.188 0.000 2.508 314 E HA -0.034 4.316 4.350 0.000 0.000 0.266 314 E C -0.766 176.004 176.600 0.283 0.000 1.010 314 E CA 0.391 56.946 56.400 0.259 0.000 0.955 314 E CB 0.287 30.209 29.700 0.369 0.000 0.946 314 E HN 0.299 nan 8.360 nan 0.000 0.454 315 D N 3.225 123.815 120.400 0.317 0.000 2.303 315 D HA 0.153 4.793 4.640 0.000 0.000 0.236 315 D C -2.010 174.561 176.300 0.452 0.000 1.068 315 D CA -2.236 51.959 54.000 0.326 0.000 0.830 315 D CB 1.583 42.573 40.800 0.317 0.000 1.109 315 D HN 0.088 nan 8.370 nan 0.000 0.496 316 P HA -0.066 nan 4.420 nan 0.000 0.219 316 P C 0.994 178.614 177.300 0.532 0.000 1.146 316 P CA 1.056 64.376 63.100 0.367 0.000 0.808 316 P CB 0.188 31.872 31.700 -0.028 0.000 0.779 317 W N -0.088 121.502 121.300 0.484 0.000 2.441 317 W HA 0.002 4.663 4.660 0.001 0.000 0.302 317 W C 2.486 179.312 176.519 0.510 0.000 1.191 317 W CA 0.397 58.035 57.345 0.488 0.000 1.327 317 W CB -0.375 29.278 29.460 0.322 0.000 1.128 317 W HN -0.044 nan 8.180 nan 0.000 0.522 318 E N -0.042 120.557 120.200 0.665 0.000 2.077 318 E HA -0.258 4.092 4.350 0.000 0.000 0.193 318 E C 2.243 179.029 176.600 0.311 0.000 0.989 318 E CA 1.200 57.832 56.400 0.387 0.000 0.800 318 E CB -0.085 29.767 29.700 0.253 0.000 0.746 318 E HN 0.169 nan 8.360 nan 0.000 0.452 319 Q N -0.374 119.658 119.800 0.387 0.000 2.050 319 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 319 Q C 2.009 178.298 176.000 0.481 0.000 0.980 319 Q CA 1.495 57.498 55.803 0.334 0.000 0.840 319 Q CB -0.694 28.179 28.738 0.224 0.000 0.898 319 Q HN 0.556 nan 8.270 nan 0.000 0.424 320 H N 0.102 119.515 119.070 0.570 0.000 2.289 320 H HA -0.185 4.371 4.556 0.001 0.000 0.294 320 H C 1.810 177.425 175.328 0.477 0.000 1.095 320 H CA 1.665 58.118 56.048 0.676 0.000 1.256 320 H CB 0.211 30.399 29.762 0.711 0.000 1.359 320 H HN 0.316 nan 8.280 nan 0.000 0.487 321 A N 0.634 123.778 122.820 0.541 0.000 1.968 321 A HA -0.107 4.213 4.320 0.000 0.000 0.217 321 A C 2.241 179.944 177.584 0.197 0.000 1.169 321 A CA 1.070 53.296 52.037 0.315 0.000 0.638 321 A CB -0.334 18.799 19.000 0.221 0.000 0.812 321 A HN 0.362 nan 8.150 nan 0.000 0.446 322 K N -1.207 119.204 120.400 0.018 0.000 2.097 322 K HA -0.183 4.137 4.320 0.000 0.000 0.206 322 K C 1.580 177.838 176.600 -0.570 0.000 1.049 322 K CA 1.734 57.786 56.287 -0.391 0.000 0.933 322 K CB -0.190 31.909 32.500 -0.669 0.000 0.717 322 K HN 0.748 nan 8.250 nan 0.000 0.442 323 W N -1.204 120.064 121.300 -0.054 0.000 2.699 323 W HA 0.098 4.759 4.660 0.001 0.000 0.265 323 W C 0.226 176.496 176.519 -0.416 0.000 1.210 323 W CA -0.360 56.771 57.345 -0.357 0.000 1.414 323 W CB 0.367 29.408 29.460 -0.698 0.000 1.043 323 W HN -0.102 nan 8.180 nan 0.000 0.599 324 Y N 1.284 121.859 120.300 0.458 0.000 2.747 324 Y HA 0.254 4.804 4.550 0.000 0.000 0.362 324 Y C -1.672 174.389 175.900 0.268 0.000 1.026 324 Y CA -2.192 56.127 58.100 0.365 0.000 1.135 324 Y CB 0.457 39.178 38.460 0.435 0.000 1.175 324 Y HN -0.218 nan 8.280 nan 0.000 0.643 325 P HA -0.094 nan 4.420 nan 0.000 0.222 325 P C 1.622 178.952 177.300 0.050 0.000 1.153 325 P CA 1.299 64.424 63.100 0.042 0.000 0.798 325 P CB 0.391 31.898 31.700 -0.320 0.000 0.796 326 G N 0.242 109.101 108.800 0.097 0.000 2.448 326 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 326 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 326 G C 0.728 175.686 174.900 0.098 0.000 1.127 326 G CA 0.160 45.308 45.100 0.080 0.000 0.766 326 G HN 0.443 nan 8.290 nan 0.000 0.552 327 C N 0.828 120.222 119.300 0.157 0.000 2.563 327 C HA 0.269 4.729 4.460 0.000 0.000 0.411 327 C C 1.973 177.000 174.990 0.061 0.000 1.386 327 C CA -0.099 59.008 59.018 0.150 0.000 1.703 327 C CB 0.508 28.384 27.740 0.227 0.000 2.596 327 C HN 0.367 nan 8.230 nan 0.000 0.605 328 K N 3.137 123.556 120.400 0.032 0.000 2.137 328 K HA 0.020 4.341 4.320 0.000 0.000 0.202 328 K C 1.503 178.002 176.600 -0.169 0.000 1.052 328 K CA 1.452 57.700 56.287 -0.065 0.000 0.961 328 K CB -0.649 31.841 32.500 -0.017 0.000 0.741 328 K HN 0.917 nan 8.250 nan 0.000 0.452 329 Y N 0.586 120.616 120.300 -0.451 0.000 2.352 329 Y HA -0.126 4.424 4.550 0.001 0.000 0.292 329 Y C 1.650 177.529 175.900 -0.035 0.000 1.136 329 Y CA 1.010 58.940 58.100 -0.283 0.000 1.227 329 Y CB -0.091 38.218 38.460 -0.253 0.000 0.991 329 Y HN 0.031 nan 8.280 nan 0.000 0.545 330 L N -0.128 121.026 121.223 -0.114 0.000 2.201 330 L HA -0.098 4.242 4.340 0.000 0.000 0.212 330 L C 1.975 178.745 176.870 -0.166 0.000 1.105 330 L CA 1.415 56.181 54.840 -0.125 0.000 0.775 330 L CB -0.531 41.453 42.059 -0.126 0.000 0.913 330 L HN 0.451 nan 8.230 nan 0.000 0.440 331 L N -0.814 120.326 121.223 -0.139 0.000 2.307 331 L HA -0.049 4.292 4.340 0.000 0.000 0.211 331 L C 2.258 179.040 176.870 -0.146 0.000 1.099 331 L CA 1.294 56.068 54.840 -0.110 0.000 0.816 331 L CB -0.343 41.678 42.059 -0.064 0.000 0.952 331 L HN 0.527 nan 8.230 nan 0.000 0.455 332 E N -0.378 119.714 120.200 -0.180 0.000 2.072 332 E HA -0.216 4.134 4.350 0.000 0.000 0.190 332 E C 1.501 177.970 176.600 -0.218 0.000 0.982 332 E CA 0.910 57.213 56.400 -0.161 0.000 0.803 332 E CB 0.196 29.822 29.700 -0.124 0.000 0.755 332 E HN 0.552 nan 8.360 nan 0.000 0.453 333 Q N -0.807 118.785 119.800 -0.346 0.000 2.392 333 Q HA 0.067 4.408 4.340 0.000 0.000 0.203 333 Q C 1.163 176.853 176.000 -0.515 0.000 0.917 333 Q CA 0.314 55.878 55.803 -0.399 0.000 0.939 333 Q CB 0.924 29.387 28.738 -0.458 0.000 1.063 333 Q HN 0.078 nan 8.270 nan 0.000 0.516 334 K N -0.678 119.459 120.400 -0.439 0.000 2.550 334 K HA 0.204 4.525 4.320 0.000 0.000 0.205 334 K C 0.497 176.963 176.600 -0.223 0.000 1.429 334 K CA 0.887 56.896 56.287 -0.463 0.000 0.997 334 K CB 1.380 33.585 32.500 -0.492 0.000 1.328 334 K HN 0.199 nan 8.250 nan 0.000 0.546 335 G N 2.335 111.048 108.800 -0.144 0.000 2.716 335 G HA2 -0.212 3.749 3.960 0.000 0.000 0.686 335 G HA3 -0.212 3.749 3.960 0.000 0.000 0.686 335 G C 0.338 175.226 174.900 -0.020 0.000 1.337 335 G CA -0.206 44.849 45.100 -0.075 0.000 0.829 335 G HN -0.009 nan 8.290 nan 0.000 0.599 336 Q N 0.225 120.012 119.800 -0.022 0.000 2.112 336 Q HA -0.123 4.217 4.340 0.000 0.000 0.206 336 Q C 2.588 178.585 176.000 -0.004 0.000 0.987 336 Q CA 2.337 58.131 55.803 -0.015 0.000 0.858 336 Q CB -0.171 28.553 28.738 -0.023 0.000 0.905 336 Q HN 0.866 nan 8.270 nan 0.000 0.420 337 E N -0.529 119.672 120.200 0.003 0.000 2.058 337 E HA -0.216 4.134 4.350 0.000 0.000 0.194 337 E C 1.893 178.507 176.600 0.022 0.000 0.997 337 E CA 1.078 57.482 56.400 0.006 0.000 0.801 337 E CB -0.345 29.358 29.700 0.005 0.000 0.746 337 E HN 0.354 nan 8.360 nan 0.000 0.450 338 Y N 1.779 122.036 120.300 -0.073 0.000 2.049 338 Y HA -0.276 4.274 4.550 0.000 0.000 0.277 338 Y C 2.202 178.078 175.900 -0.041 0.000 1.143 338 Y CA 1.754 59.810 58.100 -0.074 0.000 1.115 338 Y CB -0.559 37.824 38.460 -0.128 0.000 0.975 338 Y HN -0.089 nan 8.280 nan 0.000 0.487 339 I N 0.515 121.062 120.570 -0.038 0.000 2.091 339 I HA -0.493 3.677 4.170 0.000 0.000 0.240 339 I C 2.110 178.165 176.117 -0.103 0.000 1.046 339 I CA 1.945 63.195 61.300 -0.084 0.000 1.306 339 I CB -0.750 37.246 38.000 -0.006 0.000 1.018 339 I HN 0.345 nan 8.210 nan 0.000 0.404 340 N N 1.079 119.738 118.700 -0.069 0.000 2.069 340 N HA -0.180 4.560 4.740 0.000 0.000 0.191 340 N C 1.548 177.023 175.510 -0.058 0.000 1.031 340 N CA 1.540 54.564 53.050 -0.045 0.000 0.852 340 N CB -0.810 37.655 38.487 -0.036 0.000 1.018 340 N HN 0.382 nan 8.380 nan 0.000 0.423 341 N N 0.773 119.409 118.700 -0.106 0.000 2.104 341 N HA -0.098 4.642 4.740 0.000 0.000 0.190 341 N C 1.622 177.030 175.510 -0.171 0.000 1.024 341 N CA 0.655 53.629 53.050 -0.127 0.000 0.853 341 N CB -0.444 37.964 38.487 -0.131 0.000 1.008 341 N HN 0.177 nan 8.380 nan 0.000 0.424 342 I N 0.643 121.059 120.570 -0.256 0.000 2.179 342 I HA -0.217 3.953 4.170 0.000 0.000 0.242 342 I C 2.071 178.085 176.117 -0.172 0.000 1.088 342 I CA 1.249 62.397 61.300 -0.253 0.000 1.357 342 I CB -0.807 37.005 38.000 -0.313 0.000 1.051 342 I HN 0.357 nan 8.210 nan 0.000 0.409 343 H N -0.524 118.430 119.070 -0.193 0.000 2.559 343 H HA -0.022 4.534 4.556 0.000 0.000 0.273 343 H C 2.013 177.261 175.328 -0.132 0.000 1.000 343 H CA 0.503 56.456 56.048 -0.158 0.000 1.195 343 H CB 0.369 30.062 29.762 -0.114 0.000 1.368 343 H HN 0.143 nan 8.280 nan 0.000 0.592 344 L N 0.399 121.577 121.223 -0.074 0.000 2.093 344 L HA -0.076 4.265 4.340 0.000 0.000 0.208 344 L C 0.820 177.603 176.870 -0.144 0.000 1.085 344 L CA 1.305 56.094 54.840 -0.085 0.000 0.755 344 L CB -0.277 41.738 42.059 -0.075 0.000 0.904 344 L HN 0.008 nan 8.230 nan 0.000 0.435 345 T N -0.056 114.354 114.554 -0.240 0.000 2.794 345 T HA 0.166 4.517 4.350 0.000 0.000 0.296 345 T C -0.569 173.892 174.700 -0.398 0.000 0.949 345 T CA -0.367 61.496 62.100 -0.395 0.000 1.101 345 T CB 0.114 68.682 68.868 -0.499 0.000 0.905 345 T HN 0.224 nan 8.240 nan 0.000 0.516 346 H N 1.531 120.486 119.070 -0.192 0.000 2.514 346 H HA -0.181 4.375 4.556 0.000 0.000 0.318 346 H C 1.616 176.752 175.328 -0.319 0.000 0.994 346 H CA 0.300 56.208 56.048 -0.234 0.000 1.056 346 H CB -1.854 27.747 29.762 -0.269 0.000 1.621 346 H HN 0.849 nan 8.280 nan 0.000 0.360 347 S N 1.874 117.495 115.700 -0.132 0.000 2.429 347 S HA -0.321 4.149 4.470 0.000 0.000 0.251 347 S C 1.606 176.106 174.600 -0.165 0.000 1.104 347 S CA 1.774 59.877 58.200 -0.162 0.000 1.130 347 S CB -0.356 62.828 63.200 -0.027 0.000 1.000 347 S HN 0.669 nan 8.310 nan 0.000 0.449 348 L N 1.115 122.272 121.223 -0.111 0.000 4.061 348 L HA -0.235 4.105 4.340 0.000 0.000 0.466 348 L C 1.190 178.089 176.870 0.047 0.000 1.140 348 L CA 0.992 55.810 54.840 -0.036 0.000 0.764 348 L CB -2.005 40.002 42.059 -0.086 0.000 1.688 348 L HN 0.739 nan 8.230 nan 0.000 0.855 349 E N -0.964 119.270 120.200 0.057 0.000 2.461 349 E HA -0.138 4.212 4.350 0.000 0.000 0.196 349 E C 1.177 177.835 176.600 0.096 0.000 1.129 349 E CA 0.578 57.037 56.400 0.098 0.000 0.902 349 E CB 0.033 29.783 29.700 0.084 0.000 0.963 349 E HN 0.648 nan 8.360 nan 0.000 0.503 350 E N -0.242 120.023 120.200 0.109 0.000 2.463 350 E HA -0.129 4.221 4.350 0.000 0.000 0.201 350 E C 1.135 177.795 176.600 0.101 0.000 1.045 350 E CA 0.526 56.985 56.400 0.099 0.000 0.872 350 E CB -0.071 29.692 29.700 0.105 0.000 0.797 350 E HN 0.464 nan 8.360 nan 0.000 0.538 351 C N -0.050 119.332 119.300 0.137 0.000 2.476 351 C HA -0.062 4.398 4.460 0.000 0.000 0.278 351 C C 2.428 177.472 174.990 0.089 0.000 1.274 351 C CA 0.201 59.306 59.018 0.144 0.000 1.713 351 C CB -0.696 27.177 27.740 0.221 0.000 2.039 351 C HN 0.459 nan 8.230 nan 0.000 0.484 352 L N 0.383 121.646 121.223 0.067 0.000 1.944 352 L HA -0.197 4.143 4.340 0.000 0.000 0.218 352 L C 2.453 179.276 176.870 -0.078 0.000 1.075 352 L CA 1.978 56.821 54.840 0.005 0.000 0.767 352 L CB -0.779 41.286 42.059 0.009 0.000 0.890 352 L HN 0.219 nan 8.230 nan 0.000 0.434 353 V N -0.513 119.357 119.914 -0.074 0.000 2.254 353 V HA -0.422 3.698 4.120 0.000 0.000 0.242 353 V C 2.439 178.445 176.094 -0.146 0.000 1.024 353 V CA 2.283 64.493 62.300 -0.150 0.000 1.009 353 V CB -0.937 30.907 31.823 0.035 0.000 0.653 353 V HN 0.403 nan 8.190 nan 0.000 0.474 354 R N 0.819 121.332 120.500 0.022 0.000 2.190 354 R HA -0.219 4.121 4.340 0.000 0.000 0.255 354 R C 2.393 178.718 176.300 0.041 0.000 1.143 354 R CA 2.571 58.711 56.100 0.066 0.000 0.965 354 R CB -1.155 29.179 30.300 0.058 0.000 0.889 354 R HN 0.887 nan 8.270 nan 0.000 0.448 355 T N -4.257 110.298 114.554 0.003 0.000 3.044 355 T HA 0.036 4.386 4.350 0.000 0.000 0.250 355 T C 1.161 175.847 174.700 -0.024 0.000 1.081 355 T CA 0.641 62.748 62.100 0.011 0.000 1.040 355 T CB 0.141 69.030 68.868 0.035 0.000 0.962 355 T HN 0.325 nan 8.240 nan 0.000 0.506 356 T N -0.039 114.441 114.554 -0.122 0.000 3.273 356 T HA 0.298 4.649 4.350 0.000 0.000 0.254 356 T C 0.002 174.588 174.700 -0.190 0.000 1.002 356 T CA -0.581 61.428 62.100 -0.151 0.000 0.913 356 T CB -0.296 68.465 68.868 -0.178 0.000 1.056 356 T HN 0.344 nan 8.240 nan 0.000 0.576 357 H N 0.000 119.086 119.070 0.026 0.000 2.539 357 H HA 0.000 4.556 4.556 0.000 0.000 0.296 357 H CA 0.000 56.060 56.048 0.021 0.000 1.023 357 H CB 0.000 29.774 29.762 0.020 0.000 1.292 357 H HN 0.000 nan 8.280 nan 0.000 0.496