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 1r8h_1_D DATA FIRST_RESID 281 DATA SEQUENCE SSATPIVQFQ GESNCLKCFR YRLDKHRHLF DLISSTWHWA SPKAPHKHAI DATA SEQUENCE VTVTYHSEEQ RQQFLNVVKI PPTIRHKLGF MSMHLL 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 281 S HA 0.000 nan 4.470 nan 0.000 0.327 281 S C 0.000 174.625 174.600 0.042 0.000 1.055 281 S CA 0.000 58.223 58.200 0.039 0.000 1.107 281 S CB 0.000 63.209 63.200 0.015 0.000 0.593 282 S N 1.694 117.408 115.700 0.023 0.000 2.496 282 S HA 0.599 5.069 4.470 0.000 0.000 0.224 282 S C 0.605 175.240 174.600 0.058 0.000 0.996 282 S CA 0.359 58.578 58.200 0.032 0.000 0.927 282 S CB -0.326 62.880 63.200 0.009 0.000 0.774 282 S HN 1.418 nan 8.310 nan 0.000 0.524 283 A N 1.140 123.997 122.820 0.060 0.000 2.343 283 A HA 0.673 4.993 4.320 0.000 0.000 0.316 283 A C -0.274 177.484 177.584 0.290 0.000 1.104 283 A CA -0.585 51.535 52.037 0.140 0.000 0.768 283 A CB 1.226 20.215 19.000 -0.018 0.000 1.213 283 A HN 0.226 nan 8.150 nan 0.000 0.456 284 T N 5.257 119.993 114.554 0.303 0.000 2.771 284 T HA 0.527 4.877 4.350 0.000 0.000 0.291 284 T C -2.612 172.230 174.700 0.238 0.000 0.954 284 T CA -0.890 61.364 62.100 0.257 0.000 1.045 284 T CB 0.958 69.918 68.868 0.153 0.000 0.917 284 T HN 0.480 nan 8.240 nan 0.000 0.484 285 P HA 0.365 nan 4.420 nan 0.000 0.276 285 P C -0.564 176.684 177.300 -0.087 0.000 1.230 285 P CA -0.370 62.527 63.100 -0.338 0.000 0.776 285 P CB 0.287 31.845 31.700 -0.237 0.000 0.888 286 I N -0.501 119.945 120.570 -0.206 0.000 2.969 286 I HA 0.714 4.884 4.170 0.000 0.000 0.307 286 I C -1.233 174.829 176.117 -0.091 0.000 1.149 286 I CA -1.522 59.763 61.300 -0.024 0.000 1.008 286 I CB 2.528 40.511 38.000 -0.028 0.000 1.232 286 I HN -0.071 nan 8.210 nan 0.000 0.435 287 V N 2.809 122.704 119.914 -0.032 0.000 2.487 287 V HA 0.405 4.525 4.120 0.000 0.000 0.298 287 V C -0.453 175.461 176.094 -0.300 0.000 1.028 287 V CA -0.412 61.731 62.300 -0.262 0.000 0.860 287 V CB 1.543 33.136 31.823 -0.382 0.000 0.991 287 V HN 0.834 nan 8.190 nan 0.000 0.427 288 Q N 3.262 122.872 119.800 -0.317 0.000 2.290 288 Q HA 0.599 4.939 4.340 0.000 0.000 0.259 288 Q C -1.723 174.074 176.000 -0.338 0.000 0.941 288 Q CA -0.447 55.247 55.803 -0.181 0.000 0.912 288 Q CB 1.245 29.961 28.738 -0.036 0.000 1.244 288 Q HN 0.642 nan 8.270 nan 0.000 0.441 289 F N 2.054 122.030 119.950 0.043 0.000 2.443 289 F HA 0.398 4.925 4.527 -0.000 0.000 0.335 289 F C 0.167 175.940 175.800 -0.045 0.000 1.104 289 F CA -0.537 57.488 58.000 0.041 0.000 1.013 289 F CB 1.708 40.786 39.000 0.131 0.000 1.136 289 F HN 0.403 nan 8.300 nan 0.000 0.470 290 Q N 1.498 121.349 119.800 0.085 0.000 2.375 290 Q HA 0.797 5.137 4.340 0.000 0.000 0.271 290 Q C -0.260 175.666 176.000 -0.124 0.000 1.074 290 Q CA -1.019 54.759 55.803 -0.042 0.000 0.808 290 Q CB 2.935 31.593 28.738 -0.133 0.000 1.327 290 Q HN 0.940 nan 8.270 nan 0.000 0.441 291 G N 0.666 109.390 108.800 -0.125 0.000 2.321 291 G HA2 0.057 4.017 3.960 0.000 0.000 0.296 291 G HA3 0.057 4.017 3.960 0.000 0.000 0.296 291 G C -1.603 173.254 174.900 -0.072 0.000 1.287 291 G CA -0.750 44.234 45.100 -0.193 0.000 0.846 291 G HN 0.430 nan 8.290 nan 0.000 0.508 292 E N 0.250 120.411 120.200 -0.065 0.000 2.392 292 E HA 0.216 4.566 4.350 0.000 0.000 0.264 292 E C 1.839 178.433 176.600 -0.010 0.000 1.024 292 E CA 0.526 56.917 56.400 -0.014 0.000 0.903 292 E CB 1.190 30.877 29.700 -0.022 0.000 0.963 292 E HN 0.554 nan 8.360 nan 0.000 0.432 293 S N 3.815 119.512 115.700 -0.004 0.000 2.368 293 S HA -0.223 4.247 4.470 0.000 0.000 0.225 293 S C 1.413 176.016 174.600 0.005 0.000 1.030 293 S CA 1.674 59.874 58.200 0.001 0.000 0.999 293 S CB -0.290 62.908 63.200 -0.004 0.000 0.844 293 S HN 0.595 nan 8.310 nan 0.000 0.459 294 N N 0.800 119.498 118.700 -0.003 0.000 2.142 294 N HA 0.015 4.755 4.740 0.000 0.000 0.186 294 N C 1.727 177.238 175.510 0.002 0.000 1.023 294 N CA 1.441 54.488 53.050 -0.005 0.000 0.852 294 N CB -0.534 37.945 38.487 -0.013 0.000 0.998 294 N HN 0.406 nan 8.380 nan 0.000 0.424 295 C N 0.091 119.388 119.300 -0.005 0.000 2.422 295 C HA 0.029 4.489 4.460 0.000 0.000 0.279 295 C C 2.478 177.485 174.990 0.029 0.000 1.305 295 C CA 0.136 59.152 59.018 -0.003 0.000 1.757 295 C CB -0.998 26.722 27.740 -0.034 0.000 1.962 295 C HN 0.431 nan 8.230 nan 0.000 0.499 296 L N 1.156 122.398 121.223 0.031 0.000 2.095 296 L HA -0.005 4.335 4.340 0.000 0.000 0.204 296 L C 2.388 179.314 176.870 0.093 0.000 1.080 296 L CA 1.795 56.679 54.840 0.073 0.000 0.759 296 L CB -0.703 41.383 42.059 0.044 0.000 0.914 296 L HN 0.230 nan 8.230 nan 0.000 0.439 297 K N -1.481 118.954 120.400 0.058 0.000 2.097 297 K HA -0.219 4.101 4.320 0.000 0.000 0.206 297 K C 2.319 178.962 176.600 0.072 0.000 1.049 297 K CA 1.529 57.848 56.287 0.053 0.000 0.933 297 K CB -0.690 31.828 32.500 0.030 0.000 0.717 297 K HN 0.503 nan 8.250 nan 0.000 0.442 298 C N 0.625 119.966 119.300 0.069 0.000 2.429 298 C HA -0.136 4.324 4.460 0.000 0.000 0.277 298 C C 2.407 177.502 174.990 0.175 0.000 1.262 298 C CA 0.476 59.550 59.018 0.093 0.000 1.733 298 C CB -1.047 26.727 27.740 0.056 0.000 2.010 298 C HN 0.491 nan 8.230 nan 0.000 0.483 299 F N 2.025 121.962 119.950 -0.022 0.000 2.134 299 F HA -0.050 4.477 4.527 0.000 0.000 0.299 299 F C 2.574 178.331 175.800 -0.073 0.000 1.097 299 F CA 2.198 60.149 58.000 -0.081 0.000 1.264 299 F CB -0.846 38.042 39.000 -0.187 0.000 1.001 299 F HN 0.247 nan 8.300 nan 0.000 0.479 300 R N -1.096 119.328 120.500 -0.126 0.000 2.073 300 R HA -0.275 4.065 4.340 0.000 0.000 0.234 300 R C 2.394 178.643 176.300 -0.086 0.000 1.134 300 R CA 1.994 57.976 56.100 -0.196 0.000 0.952 300 R CB -1.220 29.048 30.300 -0.054 0.000 0.850 300 R HN 0.403 nan 8.270 nan 0.000 0.433 301 Y N 1.208 121.458 120.300 -0.084 0.000 2.151 301 Y HA -0.323 4.227 4.550 0.000 0.000 0.284 301 Y C 2.493 178.370 175.900 -0.038 0.000 1.166 301 Y CA 2.415 60.493 58.100 -0.037 0.000 1.163 301 Y CB -0.245 38.208 38.460 -0.012 0.000 0.974 301 Y HN 0.068 nan 8.280 nan 0.000 0.511 302 R N 0.645 121.149 120.500 0.007 0.000 2.066 302 R HA -0.069 4.271 4.340 0.000 0.000 0.232 302 R C 1.675 177.933 176.300 -0.070 0.000 1.131 302 R CA 1.610 57.685 56.100 -0.040 0.000 0.955 302 R CB -0.840 29.489 30.300 0.049 0.000 0.851 302 R HN 0.477 nan 8.270 nan 0.000 0.432 303 L N 1.572 122.673 121.223 -0.205 0.000 2.885 303 L HA -0.094 4.246 4.340 0.000 0.000 0.258 303 L C 0.942 177.910 176.870 0.162 0.000 1.146 303 L CA 0.831 55.635 54.840 -0.061 0.000 0.922 303 L CB -1.056 40.770 42.059 -0.388 0.000 1.138 303 L HN 0.398 nan 8.230 nan 0.000 0.431 304 D N 0.965 121.238 120.400 -0.211 0.000 5.173 304 D HA -0.339 4.301 4.640 0.000 0.000 0.280 304 D C 1.709 177.920 176.300 -0.148 0.000 1.851 304 D CA 2.394 56.248 54.000 -0.244 0.000 0.994 304 D CB 0.068 40.656 40.800 -0.353 0.000 0.545 304 D HN 0.226 nan 8.370 nan 0.000 1.129 305 K N -1.809 118.501 120.400 -0.151 0.000 2.399 305 K HA 0.138 4.458 4.320 0.000 0.000 0.196 305 K C 0.755 177.108 176.600 -0.412 0.000 1.103 305 K CA 0.416 56.517 56.287 -0.309 0.000 0.986 305 K CB 0.433 32.664 32.500 -0.449 0.000 0.952 305 K HN 0.533 nan 8.250 nan 0.000 0.541 306 H N -0.175 118.905 119.070 0.018 0.000 2.575 306 H HA 0.298 4.854 4.556 0.000 0.000 0.256 306 H C 1.073 176.320 175.328 -0.134 0.000 1.162 306 H CA -0.222 55.763 56.048 -0.105 0.000 0.969 306 H CB 0.810 30.509 29.762 -0.105 0.000 1.796 306 H HN -0.027 nan 8.280 nan 0.000 0.607 307 R N 0.655 121.125 120.500 -0.051 0.000 2.170 307 R HA -0.145 4.195 4.340 0.000 0.000 0.242 307 R C 1.450 177.449 176.300 -0.502 0.000 1.145 307 R CA 1.647 57.487 56.100 -0.433 0.000 0.984 307 R CB -0.089 30.093 30.300 -0.196 0.000 0.869 307 R HN 0.661 nan 8.270 nan 0.000 0.455 308 H N -2.232 116.717 119.070 -0.203 0.000 2.548 308 H HA 0.114 4.670 4.556 0.000 0.000 0.268 308 H C 1.433 176.763 175.328 0.003 0.000 0.975 308 H CA 0.206 56.193 56.048 -0.103 0.000 1.195 308 H CB -0.010 29.730 29.762 -0.038 0.000 1.397 308 H HN 0.094 nan 8.280 nan 0.000 0.572 309 L N 0.379 121.453 121.223 -0.247 0.000 2.607 309 L HA 0.249 4.589 4.340 0.000 0.000 0.228 309 L C -0.642 176.526 176.870 0.497 0.000 1.123 309 L CA -0.423 54.509 54.840 0.154 0.000 0.890 309 L CB 0.057 42.225 42.059 0.181 0.000 1.103 309 L HN 0.316 nan 8.230 nan 0.000 0.468 310 F N -4.627 115.376 119.950 0.088 0.000 2.745 310 F HA 0.522 5.049 4.527 0.000 0.000 0.316 310 F C 0.034 175.647 175.800 -0.312 0.000 1.155 310 F CA -1.137 56.731 58.000 -0.220 0.000 0.937 310 F CB 0.907 39.655 39.000 -0.420 0.000 1.361 310 F HN -0.292 nan 8.300 nan 0.000 0.472 311 D N 0.627 120.868 120.400 -0.264 0.000 2.733 311 D HA 0.334 4.974 4.640 0.000 0.000 0.262 311 D C -0.022 176.267 176.300 -0.018 0.000 1.497 311 D CA 0.850 54.663 54.000 -0.313 0.000 1.101 311 D CB 0.144 40.632 40.800 -0.519 0.000 1.014 311 D HN 0.486 nan 8.370 nan 0.000 0.319 312 L N 0.754 121.983 121.223 0.010 0.000 2.352 312 L HA 0.528 4.868 4.340 0.000 0.000 0.269 312 L C -0.170 176.744 176.870 0.074 0.000 1.034 312 L CA -0.922 53.958 54.840 0.067 0.000 0.806 312 L CB 2.123 44.188 42.059 0.009 0.000 1.244 312 L HN 0.221 nan 8.230 nan 0.000 0.447 313 I N 0.461 121.073 120.570 0.070 0.000 2.656 313 I HA 0.320 4.490 4.170 0.000 0.000 0.292 313 I C -0.068 176.058 176.117 0.015 0.000 1.144 313 I CA -0.124 61.157 61.300 -0.032 0.000 1.038 313 I CB 2.216 40.139 38.000 -0.128 0.000 1.244 313 I HN 0.788 nan 8.210 nan 0.000 0.420 314 S N 4.377 120.098 115.700 0.035 0.000 2.669 314 S HA 0.547 5.017 4.470 0.000 0.000 0.270 314 S C 0.244 174.900 174.600 0.093 0.000 1.225 314 S CA -0.232 58.008 58.200 0.067 0.000 0.991 314 S CB 1.377 64.648 63.200 0.117 0.000 0.987 314 S HN 0.778 nan 8.310 nan 0.000 0.552 315 S N 0.810 116.568 115.700 0.096 0.000 2.596 315 S HA 0.345 4.815 4.470 0.000 0.000 0.260 315 S C 0.450 175.176 174.600 0.209 0.000 1.336 315 S CA -0.206 58.064 58.200 0.116 0.000 0.993 315 S CB -0.541 62.712 63.200 0.088 0.000 0.923 315 S HN 1.209 nan 8.310 nan 0.000 0.567 316 T N 0.472 115.124 114.554 0.165 0.000 2.884 316 T HA 0.463 4.813 4.350 0.000 0.000 0.298 316 T C -0.031 174.822 174.700 0.254 0.000 0.998 316 T CA -0.793 61.402 62.100 0.159 0.000 1.124 316 T CB -0.135 68.785 68.868 0.085 0.000 0.931 316 T HN 0.898 nan 8.240 nan 0.000 0.531 317 W N 3.095 124.403 121.300 0.014 0.000 3.003 317 W HA 0.635 5.295 4.660 0.000 0.000 0.362 317 W C -0.952 175.568 176.519 0.002 0.000 1.213 317 W CA -1.009 56.318 57.345 -0.029 0.000 1.157 317 W CB 0.657 30.012 29.460 -0.175 0.000 1.493 317 W HN 1.007 nan 8.180 nan 0.000 0.589 318 H N -2.333 116.724 119.070 -0.022 0.000 2.948 318 H HA 0.395 4.951 4.556 0.000 0.000 0.315 318 H C -1.986 173.268 175.328 -0.123 0.000 1.360 318 H CA -1.212 54.674 56.048 -0.271 0.000 1.125 318 H CB 0.774 30.472 29.762 -0.108 0.000 1.844 318 H HN 0.572 nan 8.280 nan 0.000 0.529 319 W N 1.107 122.394 121.300 -0.021 0.000 2.338 319 W HA 0.649 5.309 4.660 -0.000 0.000 0.307 319 W C 0.291 176.801 176.519 -0.015 0.000 1.167 319 W CA -0.464 56.865 57.345 -0.027 0.000 1.208 319 W CB 1.376 30.784 29.460 -0.088 0.000 1.228 319 W HN 0.748 nan 8.180 nan 0.000 0.499 320 A N 3.842 126.778 122.820 0.194 0.000 2.286 320 A HA 0.769 5.089 4.320 0.000 0.000 0.286 320 A C 0.397 178.068 177.584 0.144 0.000 1.097 320 A CA 0.369 52.488 52.037 0.136 0.000 0.821 320 A CB 0.656 19.688 19.000 0.053 0.000 1.076 320 A HN 1.351 nan 8.150 nan 0.000 0.490 321 S N -0.054 115.720 115.700 0.123 0.000 3.883 321 S HA -0.075 4.395 4.470 0.000 0.000 0.706 321 S C -2.380 172.256 174.600 0.060 0.000 1.196 321 S CA 0.178 58.424 58.200 0.076 0.000 1.261 321 S CB -1.950 61.284 63.200 0.056 0.000 0.459 321 S HN 0.523 nan 8.310 nan 0.000 0.760 322 P HA 0.154 nan 4.420 nan 0.000 0.229 322 P C 0.314 177.613 177.300 -0.001 0.000 1.160 322 P CA 1.001 64.111 63.100 0.016 0.000 0.777 322 P CB -0.005 31.701 31.700 0.010 0.000 0.814 323 K N 0.917 121.315 120.400 -0.003 0.000 2.183 323 K HA 0.516 4.836 4.320 0.000 0.000 0.272 323 K C -0.900 175.668 176.600 -0.053 0.000 1.113 323 K CA -0.352 55.917 56.287 -0.031 0.000 0.949 323 K CB -0.320 32.162 32.500 -0.029 0.000 1.365 323 K HN -0.070 nan 8.250 nan 0.000 0.420 324 A N 4.161 126.931 122.820 -0.083 0.000 2.594 324 A HA 0.411 4.731 4.320 0.000 0.000 0.296 324 A C -2.325 175.158 177.584 -0.169 0.000 1.061 324 A CA -1.018 50.935 52.037 -0.140 0.000 0.689 324 A CB 1.148 20.133 19.000 -0.025 0.000 1.280 324 A HN 0.589 nan 8.150 nan 0.000 0.406 325 P HA 0.059 nan 4.420 nan 0.000 0.222 325 P C 0.104 177.412 177.300 0.014 0.000 1.153 325 P CA 1.527 64.561 63.100 -0.111 0.000 0.798 325 P CB 0.009 31.658 31.700 -0.085 0.000 0.796 326 H N -3.326 115.733 119.070 -0.017 0.000 2.917 326 H HA 0.362 4.918 4.556 -0.000 0.000 0.299 326 H C -0.712 174.577 175.328 -0.064 0.000 1.418 326 H CA -0.743 55.242 56.048 -0.105 0.000 1.138 326 H CB 0.406 30.050 29.762 -0.196 0.000 1.830 326 H HN -0.365 nan 8.280 nan 0.000 0.514 327 K N 0.961 121.279 120.400 -0.137 0.000 2.537 327 K HA 0.156 4.476 4.320 0.000 0.000 0.206 327 K C -0.124 176.493 176.600 0.027 0.000 1.041 327 K CA -0.365 55.885 56.287 -0.062 0.000 1.090 327 K CB -0.025 32.452 32.500 -0.040 0.000 0.833 327 K HN 0.486 nan 8.250 nan 0.000 0.493 328 H N 0.780 120.078 119.070 0.381 0.000 2.679 328 H HA 0.237 4.793 4.556 -0.000 0.000 0.369 328 H C 0.550 175.939 175.328 0.101 0.000 1.178 328 H CA -0.423 55.742 56.048 0.195 0.000 1.419 328 H CB 0.597 30.418 29.762 0.098 0.000 1.458 328 H HN 0.116 nan 8.280 nan 0.000 0.605 329 A N 2.279 125.179 122.820 0.134 0.000 2.366 329 A HA 0.491 4.811 4.320 0.000 0.000 0.249 329 A C 0.193 177.725 177.584 -0.086 0.000 1.084 329 A CA -0.160 51.875 52.037 -0.003 0.000 0.794 329 A CB 0.047 19.043 19.000 -0.007 0.000 1.034 329 A HN 0.631 nan 8.150 nan 0.000 0.491 330 I N 0.404 120.786 120.570 -0.313 0.000 2.722 330 I HA 0.426 4.596 4.170 0.000 0.000 0.295 330 I C -1.126 174.765 176.117 -0.376 0.000 1.161 330 I CA -0.712 60.287 61.300 -0.501 0.000 1.032 330 I CB 2.390 39.627 38.000 -1.272 0.000 1.244 330 I HN 0.305 nan 8.210 nan 0.000 0.421 331 V N 3.484 123.369 119.914 -0.049 0.000 2.588 331 V HA 0.439 4.559 4.120 0.000 0.000 0.304 331 V C -0.239 176.010 176.094 0.259 0.000 1.042 331 V CA -0.433 61.964 62.300 0.161 0.000 0.877 331 V CB 2.291 34.210 31.823 0.159 0.000 0.996 331 V HN 0.758 nan 8.190 nan 0.000 0.425 332 T N 4.433 119.181 114.554 0.322 0.000 2.799 332 T HA 0.626 4.976 4.350 0.000 0.000 0.286 332 T C -0.373 174.366 174.700 0.064 0.000 0.973 332 T CA -0.314 61.917 62.100 0.217 0.000 1.035 332 T CB 1.469 70.484 68.868 0.245 0.000 0.932 332 T HN 0.365 nan 8.240 nan 0.000 0.469 333 V N 3.731 123.631 119.914 -0.024 0.000 2.540 333 V HA 0.663 4.783 4.120 0.000 0.000 0.302 333 V C 0.480 176.373 176.094 -0.333 0.000 1.035 333 V CA -0.920 61.229 62.300 -0.252 0.000 0.873 333 V CB 1.997 33.582 31.823 -0.396 0.000 0.992 333 V HN 1.100 nan 8.190 nan 0.000 0.428 334 T N 1.337 115.646 114.554 -0.408 0.000 2.950 334 T HA 0.820 5.170 4.350 0.000 0.000 0.288 334 T C -1.119 173.182 174.700 -0.665 0.000 1.035 334 T CA -0.574 61.333 62.100 -0.321 0.000 1.028 334 T CB 1.764 70.563 68.868 -0.116 0.000 1.109 334 T HN 0.356 nan 8.240 nan 0.000 0.514 335 Y N -0.910 119.337 120.300 -0.089 0.000 2.576 335 Y HA 0.450 5.000 4.550 -0.000 0.000 0.346 335 Y C 1.374 177.228 175.900 -0.077 0.000 1.018 335 Y CA -1.136 56.894 58.100 -0.117 0.000 1.050 335 Y CB 1.450 39.862 38.460 -0.081 0.000 1.280 335 Y HN 0.713 nan 8.280 nan 0.000 0.474 336 H N 0.070 119.256 119.070 0.193 0.000 2.462 336 H HA 0.073 4.629 4.556 0.000 0.000 0.292 336 H C 0.278 175.689 175.328 0.139 0.000 1.049 336 H CA 1.112 57.240 56.048 0.132 0.000 1.334 336 H CB 0.247 30.070 29.762 0.101 0.000 1.404 336 H HN 0.501 nan 8.280 nan 0.000 0.544 337 S N -1.332 114.521 115.700 0.254 0.000 2.588 337 S HA 0.240 4.710 4.470 0.000 0.000 0.269 337 S C 0.545 175.218 174.600 0.122 0.000 1.157 337 S CA -0.919 57.391 58.200 0.183 0.000 0.824 337 S CB 2.322 65.619 63.200 0.162 0.000 1.126 337 S HN 0.084 nan 8.310 nan 0.000 0.464 338 E N 0.562 120.823 120.200 0.102 0.000 2.106 338 E HA -0.141 4.209 4.350 0.000 0.000 0.192 338 E C 1.214 177.820 176.600 0.011 0.000 0.984 338 E CA 1.495 57.919 56.400 0.039 0.000 0.806 338 E CB -0.166 29.591 29.700 0.095 0.000 0.750 338 E HN 0.705 nan 8.360 nan 0.000 0.458 339 E N 0.980 121.211 120.200 0.051 0.000 2.085 339 E HA -0.239 4.111 4.350 0.000 0.000 0.194 339 E C 1.926 178.559 176.600 0.055 0.000 0.994 339 E CA 1.140 57.571 56.400 0.052 0.000 0.801 339 E CB -0.172 29.569 29.700 0.068 0.000 0.743 339 E HN 0.239 nan 8.360 nan 0.000 0.453 340 Q N 0.378 120.228 119.800 0.085 0.000 2.119 340 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 340 Q C 2.311 178.339 176.000 0.046 0.000 0.972 340 Q CA 1.184 57.069 55.803 0.136 0.000 0.847 340 Q CB 0.031 28.907 28.738 0.231 0.000 0.903 340 Q HN 0.149 nan 8.270 nan 0.000 0.433 341 R N 0.012 120.380 120.500 -0.219 0.000 2.073 341 R HA -0.227 4.113 4.340 0.000 0.000 0.234 341 R C 2.307 178.451 176.300 -0.260 0.000 1.134 341 R CA 1.910 57.563 56.100 -0.745 0.000 0.952 341 R CB -0.100 29.692 30.300 -0.847 0.000 0.850 341 R HN 0.173 nan 8.270 nan 0.000 0.433 342 Q N 0.358 120.092 119.800 -0.110 0.000 2.084 342 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 342 Q C 1.948 177.979 176.000 0.052 0.000 0.978 342 Q CA 1.872 57.664 55.803 -0.018 0.000 0.844 342 Q CB -0.135 28.601 28.738 -0.002 0.000 0.898 342 Q HN 0.282 nan 8.270 nan 0.000 0.426 343 Q N -0.802 119.044 119.800 0.077 0.000 2.084 343 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 343 Q C 1.708 177.802 176.000 0.156 0.000 0.978 343 Q CA 1.691 57.561 55.803 0.111 0.000 0.844 343 Q CB -0.548 28.261 28.738 0.118 0.000 0.898 343 Q HN 0.543 nan 8.270 nan 0.000 0.426 344 F N -0.203 119.773 119.950 0.044 0.000 2.091 344 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 344 F C 1.500 177.329 175.800 0.048 0.000 1.103 344 F CA 1.390 59.440 58.000 0.084 0.000 1.228 344 F CB -0.019 39.105 39.000 0.207 0.000 0.984 344 F HN 0.079 nan 8.300 nan 0.000 0.477 345 L N 0.000 121.446 121.223 0.371 0.000 2.141 345 L HA -0.204 4.136 4.340 0.000 0.000 0.209 345 L C 1.918 178.849 176.870 0.102 0.000 1.094 345 L CA 1.524 56.521 54.840 0.262 0.000 0.763 345 L CB -0.869 41.305 42.059 0.192 0.000 0.908 345 L HN 0.245 nan 8.230 nan 0.000 0.437 346 N N -0.826 117.918 118.700 0.074 0.000 2.244 346 N HA -0.137 4.603 4.740 0.000 0.000 0.183 346 N C 1.708 177.223 175.510 0.009 0.000 1.016 346 N CA 0.793 53.867 53.050 0.040 0.000 0.866 346 N CB 0.214 38.728 38.487 0.045 0.000 0.980 346 N HN 0.078 nan 8.380 nan 0.000 0.430 347 V N 0.456 120.356 119.914 -0.024 0.000 2.581 347 V HA 0.049 4.169 4.120 0.000 0.000 0.240 347 V C 0.726 176.741 176.094 -0.131 0.000 1.054 347 V CA 0.474 62.745 62.300 -0.047 0.000 1.076 347 V CB 0.371 32.182 31.823 -0.020 0.000 0.748 347 V HN -0.040 nan 8.190 nan 0.000 0.474 348 V N 2.447 122.162 119.914 -0.333 0.000 2.555 348 V HA 0.216 4.336 4.120 0.000 0.000 0.286 348 V C 0.144 176.115 176.094 -0.205 0.000 1.044 348 V CA -0.503 61.502 62.300 -0.492 0.000 1.026 348 V CB 0.978 32.197 31.823 -1.006 0.000 0.981 348 V HN 0.289 nan 8.190 nan 0.000 0.480 349 K N 5.636 125.956 120.400 -0.132 0.000 2.267 349 K HA 0.488 4.808 4.320 0.000 0.000 0.282 349 K C -0.520 176.030 176.600 -0.084 0.000 1.078 349 K CA -0.142 56.100 56.287 -0.074 0.000 0.903 349 K CB 1.057 33.534 32.500 -0.038 0.000 1.111 349 K HN 0.504 nan 8.250 nan 0.000 0.475 350 I N 5.505 125.985 120.570 -0.150 0.000 2.325 350 I HA 0.135 4.305 4.170 0.000 0.000 0.291 350 I C -1.838 174.091 176.117 -0.313 0.000 1.019 350 I CA -2.097 59.009 61.300 -0.322 0.000 1.302 350 I CB 0.799 38.618 38.000 -0.301 0.000 1.401 350 I HN 0.222 nan 8.210 nan 0.000 0.485 351 P HA 0.075 nan 4.420 nan 0.000 0.265 351 P C -2.071 175.097 177.300 -0.219 0.000 1.193 351 P CA -0.936 62.013 63.100 -0.252 0.000 0.765 351 P CB 0.062 31.607 31.700 -0.257 0.000 0.823 352 P HA -0.197 nan 4.420 nan 0.000 0.217 352 P C 1.176 178.407 177.300 -0.115 0.000 1.151 352 P CA 1.780 64.813 63.100 -0.112 0.000 0.849 352 P CB -0.497 31.156 31.700 -0.079 0.000 0.787 353 T N -3.857 110.622 114.554 -0.124 0.000 3.163 353 T HA 0.038 4.388 4.350 0.000 0.000 0.260 353 T C 0.726 175.328 174.700 -0.164 0.000 1.156 353 T CA 0.467 62.490 62.100 -0.128 0.000 1.072 353 T CB -0.740 68.061 68.868 -0.112 0.000 0.937 353 T HN 0.032 nan 8.240 nan 0.000 0.528 354 I N 1.863 122.321 120.570 -0.187 0.000 2.355 354 I HA 0.369 4.539 4.170 0.000 0.000 0.288 354 I C 0.269 176.326 176.117 -0.100 0.000 0.999 354 I CA -0.984 60.209 61.300 -0.178 0.000 1.163 354 I CB 1.568 39.381 38.000 -0.313 0.000 1.316 354 I HN -0.058 nan 8.210 nan 0.000 0.454 355 R N 5.069 125.531 120.500 -0.062 0.000 2.500 355 R HA 0.439 4.779 4.340 0.000 0.000 0.275 355 R C -0.646 175.729 176.300 0.125 0.000 1.051 355 R CA -0.621 55.487 56.100 0.014 0.000 1.088 355 R CB 1.110 31.374 30.300 -0.060 0.000 1.063 355 R HN 0.589 nan 8.270 nan 0.000 0.511 356 H N -0.141 118.873 119.070 -0.093 0.000 2.851 356 H HA 0.520 5.076 4.556 -0.000 0.000 0.372 356 H C -1.353 173.851 175.328 -0.207 0.000 1.158 356 H CA -1.176 54.727 56.048 -0.240 0.000 1.159 356 H CB 1.570 31.120 29.762 -0.353 0.000 1.757 356 H HN 0.398 nan 8.280 nan 0.000 0.546 357 K N 2.410 122.565 120.400 -0.409 0.000 2.427 357 K HA 0.466 4.786 4.320 0.000 0.000 0.252 357 K C -0.619 175.775 176.600 -0.344 0.000 0.931 357 K CA -0.742 55.332 56.287 -0.355 0.000 0.793 357 K CB 2.737 35.132 32.500 -0.175 0.000 1.211 357 K HN 0.397 nan 8.250 nan 0.000 0.426 358 L N 1.637 122.675 121.223 -0.309 0.000 2.343 358 L HA 0.713 5.053 4.340 0.000 0.000 0.275 358 L C 0.611 177.367 176.870 -0.189 0.000 1.056 358 L CA -0.409 54.269 54.840 -0.270 0.000 0.804 358 L CB 1.384 43.284 42.059 -0.265 0.000 1.203 358 L HN 0.932 nan 8.230 nan 0.000 0.440 359 G N 1.175 109.834 108.800 -0.236 0.000 2.588 359 G HA2 0.575 4.535 3.960 0.000 0.000 0.281 359 G HA3 0.575 4.535 3.960 0.000 0.000 0.281 359 G C -1.966 172.713 174.900 -0.369 0.000 1.223 359 G CA -0.379 44.638 45.100 -0.138 0.000 0.871 359 G HN 0.285 nan 8.290 nan 0.000 0.492 360 F N 0.216 120.183 119.950 0.028 0.000 2.626 360 F HA 0.790 5.317 4.527 -0.000 0.000 0.311 360 F C 0.315 176.144 175.800 0.048 0.000 1.088 360 F CA -0.797 57.226 58.000 0.039 0.000 0.949 360 F CB 2.604 41.623 39.000 0.032 0.000 1.322 360 F HN 0.650 nan 8.300 nan 0.000 0.461 361 M N -0.312 119.436 119.600 0.247 0.000 2.550 361 M HA 0.630 5.110 4.480 0.000 0.000 0.292 361 M C -1.105 175.287 176.300 0.153 0.000 1.221 361 M CA -0.855 54.543 55.300 0.163 0.000 0.873 361 M CB 2.076 34.736 32.600 0.099 0.000 1.727 361 M HN 0.353 nan 8.290 nan 0.000 0.459 362 S N 2.484 118.250 115.700 0.110 0.000 2.673 362 S HA -0.001 4.469 4.470 0.000 0.000 0.308 362 S C 0.884 175.547 174.600 0.104 0.000 1.246 362 S CA -0.208 58.055 58.200 0.105 0.000 1.077 362 S CB 0.380 63.639 63.200 0.098 0.000 0.814 362 S HN 0.886 nan 8.310 nan 0.000 0.503 363 M N 2.850 122.524 119.600 0.122 0.000 2.267 363 M HA -0.198 4.282 4.480 0.000 0.000 0.263 363 M C 2.052 178.427 176.300 0.125 0.000 1.063 363 M CA 1.673 57.043 55.300 0.116 0.000 1.090 363 M CB -0.252 32.417 32.600 0.114 0.000 1.392 363 M HN 0.953 nan 8.290 nan 0.000 0.422 364 H N 0.642 119.732 119.070 0.034 0.000 2.457 364 H HA -0.128 4.428 4.556 0.000 0.000 0.297 364 H C 1.486 176.823 175.328 0.016 0.000 1.092 364 H CA 1.858 57.919 56.048 0.022 0.000 1.309 364 H CB -0.504 29.268 29.762 0.018 0.000 1.382 364 H HN 0.484 nan 8.280 nan 0.000 0.535 365 L N -0.102 121.041 121.223 -0.134 0.000 2.291 365 L HA -0.011 4.329 4.340 0.000 0.000 0.214 365 L C 1.119 177.929 176.870 -0.100 0.000 1.120 365 L CA 0.082 54.807 54.840 -0.191 0.000 0.799 365 L CB -0.276 41.712 42.059 -0.117 0.000 0.925 365 L HN 0.141 nan 8.230 nan 0.000 0.446 366 L N 0.000 121.205 121.223 -0.031 0.000 2.949 366 L HA 0.000 4.340 4.340 0.000 0.000 0.249 366 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 366 L CB 0.000 42.072 42.059 0.021 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502