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 3i4w_1_D DATA FIRST_RESID 305 DATA SEQUENCE EDIPREPRRI VIHRGSTGLG FNIVGGEXGE GIFISFILAG GPADLSGELR DATA SEQUENCE KGDQILSVNG VDLRNASHEQ AAIALKNAGQ TVTIIAQYKP EEYSRFEA 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 305 E HA 0.000 nan 4.350 nan 0.000 0.291 305 E C 0.000 176.587 176.600 -0.022 0.000 1.382 305 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 305 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 306 D N 0.103 120.480 120.400 -0.039 0.000 2.388 306 D HA 0.220 4.858 4.640 -0.003 0.000 0.221 306 D C 0.090 176.358 176.300 -0.053 0.000 1.133 306 D CA -0.200 53.777 54.000 -0.038 0.000 0.831 306 D CB -0.060 40.716 40.800 -0.039 0.000 0.962 306 D HN 0.200 nan 8.370 nan 0.000 0.502 307 I N 2.871 123.400 120.570 -0.068 0.000 2.301 307 I HA 0.238 4.407 4.170 -0.003 0.000 0.292 307 I C -2.014 174.096 176.117 -0.012 0.000 1.046 307 I CA -2.161 59.085 61.300 -0.090 0.000 1.282 307 I CB 0.492 38.356 38.000 -0.227 0.000 1.409 307 I HN -0.084 nan 8.210 nan 0.000 0.484 308 P HA 0.222 nan 4.420 nan 0.000 0.276 308 P C 0.204 177.543 177.300 0.065 0.000 1.252 308 P CA -0.533 62.583 63.100 0.026 0.000 0.802 308 P CB 0.860 32.565 31.700 0.010 0.000 1.035 309 R N 0.129 120.666 120.500 0.062 0.000 2.119 309 R HA -0.009 4.329 4.340 -0.003 0.000 0.222 309 R C 0.604 176.938 176.300 0.056 0.000 1.088 309 R CA 0.827 56.970 56.100 0.072 0.000 0.984 309 R CB 0.177 30.506 30.300 0.049 0.000 0.884 309 R HN 0.550 nan 8.270 nan 0.000 0.447 310 E N 0.824 121.045 120.200 0.035 0.000 2.369 310 E HA 0.167 4.516 4.350 -0.003 0.000 0.255 310 E C -2.342 174.269 176.600 0.018 0.000 1.172 310 E CA -2.147 54.266 56.400 0.022 0.000 0.932 310 E CB 0.439 30.146 29.700 0.013 0.000 1.040 310 E HN 0.135 nan 8.360 nan 0.000 0.454 311 P HA -0.006 nan 4.420 nan 0.000 0.269 311 P C -0.912 176.381 177.300 -0.011 0.000 1.209 311 P CA 0.443 63.540 63.100 -0.005 0.000 0.776 311 P CB 0.515 32.208 31.700 -0.013 0.000 0.876 312 R N 1.534 122.021 120.500 -0.021 0.000 2.919 312 R HA 0.711 5.050 4.340 -0.003 0.000 0.260 312 R C -0.538 175.741 176.300 -0.036 0.000 1.067 312 R CA -1.168 54.915 56.100 -0.028 0.000 1.003 312 R CB 1.877 32.156 30.300 -0.036 0.000 1.192 312 R HN 0.344 nan 8.270 nan 0.000 0.488 313 R N 1.446 121.925 120.500 -0.035 0.000 2.437 313 R HA 0.482 4.820 4.340 -0.003 0.000 0.310 313 R C -1.395 174.881 176.300 -0.040 0.000 0.955 313 R CA -0.594 55.485 56.100 -0.036 0.000 0.851 313 R CB 1.085 31.369 30.300 -0.027 0.000 1.161 313 R HN 0.624 nan 8.270 nan 0.000 0.446 314 I N 4.070 124.612 120.570 -0.047 0.000 2.533 314 I HA 0.300 4.468 4.170 -0.003 0.000 0.290 314 I C -0.800 175.286 176.117 -0.052 0.000 1.056 314 I CA -0.783 60.487 61.300 -0.050 0.000 1.057 314 I CB 2.382 40.344 38.000 -0.063 0.000 1.240 314 I HN 0.260 nan 8.210 nan 0.000 0.423 315 V N 6.999 126.877 119.914 -0.059 0.000 2.417 315 V HA 0.543 4.661 4.120 -0.003 0.000 0.291 315 V C -0.113 175.894 176.094 -0.146 0.000 1.024 315 V CA -0.422 61.814 62.300 -0.106 0.000 0.861 315 V CB 1.525 33.289 31.823 -0.099 0.000 0.985 315 V HN 0.465 nan 8.190 nan 0.000 0.436 316 I N 4.176 124.629 120.570 -0.195 0.000 2.740 316 I HA 0.540 4.708 4.170 -0.003 0.000 0.303 316 I C -0.531 175.369 176.117 -0.362 0.000 1.044 316 I CA -0.676 60.528 61.300 -0.159 0.000 1.064 316 I CB 2.079 40.079 38.000 0.000 0.000 1.249 316 I HN 0.521 nan 8.210 nan 0.000 0.433 317 H N 3.991 123.074 119.070 0.022 0.000 2.489 317 H HA 0.394 4.949 4.556 -0.003 0.000 0.343 317 H C -0.592 174.741 175.328 0.008 0.000 1.086 317 H CA -0.735 55.320 56.048 0.012 0.000 1.198 317 H CB 1.932 31.698 29.762 0.007 0.000 1.490 317 H HN 0.446 nan 8.280 nan 0.000 0.504 318 R N 1.403 121.955 120.500 0.088 0.000 2.594 318 R HA 0.351 4.689 4.340 -0.003 0.000 0.272 318 R C 0.072 176.399 176.300 0.046 0.000 1.074 318 R CA -0.027 56.096 56.100 0.038 0.000 1.105 318 R CB 0.496 30.803 30.300 0.011 0.000 1.008 318 R HN 0.834 nan 8.270 nan 0.000 0.472 319 G N -0.395 108.419 108.800 0.024 0.000 3.166 319 G HA2 0.106 4.064 3.960 -0.003 0.000 0.267 319 G HA3 0.106 4.064 3.960 -0.003 0.000 0.267 319 G C 0.171 175.076 174.900 0.008 0.000 1.256 319 G CA -0.001 45.112 45.100 0.021 0.000 0.859 319 G HN 0.600 nan 8.290 nan 0.000 0.590 320 S N -1.214 114.492 115.700 0.010 0.000 2.481 320 S HA -0.046 4.422 4.470 -0.003 0.000 0.231 320 S C 1.520 176.123 174.600 0.006 0.000 0.996 320 S CA 1.756 59.960 58.200 0.006 0.000 0.942 320 S CB -0.375 62.830 63.200 0.008 0.000 0.768 320 S HN 1.006 nan 8.310 nan 0.000 0.520 321 T N -1.567 112.992 114.554 0.008 0.000 3.258 321 T HA 0.614 4.962 4.350 -0.003 0.000 0.263 321 T C 1.157 175.850 174.700 -0.012 0.000 0.983 321 T CA 0.054 62.160 62.100 0.010 0.000 0.907 321 T CB -0.306 68.581 68.868 0.032 0.000 1.096 321 T HN 0.919 nan 8.240 nan 0.000 0.556 322 G N 2.293 111.077 108.800 -0.027 0.000 2.527 322 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.268 322 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.268 322 G C 0.446 175.298 174.900 -0.080 0.000 1.175 322 G CA 0.039 45.099 45.100 -0.066 0.000 0.962 322 G HN 0.505 nan 8.290 nan 0.000 0.560 323 L N 2.023 123.137 121.223 -0.181 0.000 2.558 323 L HA 0.394 4.733 4.340 -0.003 0.000 0.225 323 L C 2.239 179.049 176.870 -0.100 0.000 1.128 323 L CA 0.989 55.720 54.840 -0.181 0.000 0.868 323 L CB -0.312 41.499 42.059 -0.413 0.000 1.006 323 L HN 2.084 nan 8.230 nan 0.000 0.454 324 G N 0.948 109.692 108.800 -0.092 0.000 2.137 324 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.237 324 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.237 324 G C -0.048 174.943 174.900 0.151 0.000 1.002 324 G CA 0.343 45.467 45.100 0.041 0.000 0.702 324 G HN 0.379 nan 8.290 nan 0.000 0.515 325 F N -1.939 118.056 119.950 0.076 0.000 2.686 325 F HA 0.781 5.306 4.527 -0.004 0.000 0.311 325 F C -0.856 175.037 175.800 0.156 0.000 1.128 325 F CA -2.024 56.039 58.000 0.105 0.000 0.946 325 F CB 0.808 39.828 39.000 0.034 0.000 1.336 325 F HN -0.031 nan 8.300 nan 0.000 0.457 326 N N 1.327 120.325 118.700 0.497 0.000 2.265 326 N HA 0.698 5.437 4.740 -0.003 0.000 0.300 326 N C -1.389 174.372 175.510 0.418 0.000 1.148 326 N CA -0.519 52.745 53.050 0.357 0.000 0.772 326 N CB 2.998 41.656 38.487 0.284 0.000 1.434 326 N HN 0.829 nan 8.380 nan 0.000 0.481 327 I N -1.547 119.224 120.570 0.334 0.000 2.693 327 I HA 0.752 4.920 4.170 -0.003 0.000 0.303 327 I C 0.119 176.464 176.117 0.380 0.000 1.025 327 I CA -0.948 60.535 61.300 0.305 0.000 1.086 327 I CB 1.761 39.859 38.000 0.164 0.000 1.268 327 I HN 0.206 nan 8.210 nan 0.000 0.440 328 V N 1.369 121.510 119.914 0.378 0.000 3.155 328 V HA 1.088 5.206 4.120 -0.003 0.000 0.313 328 V C 0.387 176.699 176.094 0.363 0.000 1.162 328 V CA 0.067 62.598 62.300 0.386 0.000 1.048 328 V CB 0.609 32.602 31.823 0.283 0.000 1.092 328 V HN 1.677 nan 8.190 nan 0.000 0.447 329 G N -0.135 108.831 108.800 0.276 0.000 2.508 329 G HA2 0.388 4.346 3.960 -0.003 0.000 0.220 329 G HA3 0.388 4.346 3.960 -0.003 0.000 0.220 329 G C 0.951 175.947 174.900 0.160 0.000 1.287 329 G CA 0.482 45.679 45.100 0.162 0.000 0.916 329 G HN 2.907 nan 8.290 nan 0.000 0.574 330 G N -0.628 108.212 108.800 0.067 0.000 2.182 330 G HA2 0.298 4.257 3.960 -0.003 0.000 0.248 330 G HA3 0.298 4.257 3.960 -0.003 0.000 0.248 330 G C 0.164 175.081 174.900 0.027 0.000 1.042 330 G CA 1.874 47.001 45.100 0.045 0.000 0.775 330 G HN 2.127 nan 8.290 nan 0.000 0.501 334 E N 1.109 121.083 120.200 -0.377 0.000 2.133 334 E HA 0.574 4.922 4.350 -0.003 0.000 0.274 334 E C 1.037 177.550 176.600 -0.145 0.000 0.930 334 E CA -0.355 55.670 56.400 -0.625 0.000 0.770 334 E CB 1.066 30.139 29.700 -1.044 0.000 1.104 334 E HN 0.157 nan 8.360 nan 0.000 0.403 335 G N 3.758 112.557 108.800 -0.001 0.000 2.486 335 G HA2 0.166 4.125 3.960 -0.003 0.000 0.272 335 G HA3 0.166 4.125 3.960 -0.003 0.000 0.272 335 G C 0.034 174.898 174.900 -0.060 0.000 1.426 335 G CA -0.581 44.474 45.100 -0.076 0.000 1.058 335 G HN 0.538 nan 8.290 nan 0.000 0.531 336 I N 0.811 121.272 120.570 -0.182 0.000 2.301 336 I HA 0.316 4.484 4.170 -0.003 0.000 0.292 336 I C -0.827 175.170 176.117 -0.200 0.000 1.046 336 I CA -0.222 61.020 61.300 -0.096 0.000 1.282 336 I CB -0.045 37.897 38.000 -0.096 0.000 1.409 336 I HN 0.069 nan 8.210 nan 0.000 0.484 337 F N 5.816 125.816 119.950 0.083 0.000 2.492 337 F HA 0.500 5.025 4.527 -0.003 0.000 0.327 337 F C 0.711 176.565 175.800 0.090 0.000 1.079 337 F CA -0.749 57.318 58.000 0.111 0.000 0.967 337 F CB 1.563 40.736 39.000 0.289 0.000 1.169 337 F HN 0.190 nan 8.300 nan 0.000 0.472 338 I N 2.147 122.817 120.570 0.167 0.000 2.452 338 I HA 0.061 4.230 4.170 -0.003 0.000 0.287 338 I C 0.840 177.013 176.117 0.094 0.000 1.079 338 I CA 0.242 61.584 61.300 0.070 0.000 1.387 338 I CB 1.063 38.971 38.000 -0.152 0.000 1.404 338 I HN 0.762 nan 8.210 nan 0.000 0.522 339 S N 6.227 122.068 115.700 0.235 0.000 2.505 339 S HA 0.211 4.679 4.470 -0.003 0.000 0.216 339 S C -0.011 174.778 174.600 0.315 0.000 1.018 339 S CA -0.257 58.118 58.200 0.291 0.000 0.911 339 S CB 0.321 63.750 63.200 0.382 0.000 0.818 339 S HN 0.549 nan 8.310 nan 0.000 0.497 340 F N 0.842 120.866 119.950 0.123 0.000 2.650 340 F HA 0.606 5.132 4.527 -0.001 0.000 0.310 340 F C -2.253 173.625 175.800 0.129 0.000 1.112 340 F CA -1.225 56.841 58.000 0.109 0.000 0.986 340 F CB 1.227 40.295 39.000 0.115 0.000 1.285 340 F HN -0.092 nan 8.300 nan 0.000 0.440 341 I N 6.263 126.407 120.570 -0.710 0.000 2.389 341 I HA 0.314 4.483 4.170 -0.003 0.000 0.288 341 I C -0.875 174.663 176.117 -0.964 0.000 0.999 341 I CA -0.815 60.162 61.300 -0.538 0.000 1.129 341 I CB 1.424 39.247 38.000 -0.294 0.000 1.288 341 I HN 0.520 nan 8.210 nan 0.000 0.444 342 L N 6.230 127.180 121.223 -0.455 0.000 2.360 342 L HA 0.454 4.793 4.340 -0.003 0.000 0.276 342 L C 0.729 177.537 176.870 -0.103 0.000 1.121 342 L CA 0.110 54.852 54.840 -0.162 0.000 0.845 342 L CB 0.941 43.095 42.059 0.159 0.000 1.143 342 L HN 0.739 nan 8.230 nan 0.000 0.452 343 A N 4.150 126.931 122.820 -0.065 0.000 2.520 343 A HA 0.441 4.759 4.320 -0.003 0.000 0.245 343 A C 1.387 178.971 177.584 -0.001 0.000 1.072 343 A CA 0.337 52.353 52.037 -0.035 0.000 0.761 343 A CB -0.632 18.365 19.000 -0.005 0.000 1.004 343 A HN 1.780 nan 8.150 nan 0.000 0.499 344 G N 1.840 110.636 108.800 -0.007 0.000 2.186 344 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.266 344 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.266 344 G C 0.935 175.845 174.900 0.015 0.000 0.982 344 G CA 1.051 46.155 45.100 0.005 0.000 0.670 344 G HN 1.850 nan 8.290 nan 0.000 0.533 345 G N -0.272 108.539 108.800 0.017 0.000 2.621 345 G HA2 0.525 4.483 3.960 -0.003 0.000 0.271 345 G HA3 0.525 4.483 3.960 -0.003 0.000 0.271 345 G C -0.473 174.447 174.900 0.035 0.000 1.236 345 G CA -0.135 44.983 45.100 0.030 0.000 0.958 345 G HN 0.111 nan 8.290 nan 0.000 0.512 346 P HA -0.056 nan 4.420 nan 0.000 0.217 346 P C 1.954 179.294 177.300 0.066 0.000 1.150 346 P CA 1.935 65.072 63.100 0.062 0.000 0.832 346 P CB 0.129 31.873 31.700 0.072 0.000 0.787 347 A N -0.200 122.677 122.820 0.096 0.000 1.930 347 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 347 A C 2.207 179.799 177.584 0.013 0.000 1.175 347 A CA 1.951 54.042 52.037 0.090 0.000 0.627 347 A CB -1.504 17.619 19.000 0.205 0.000 0.815 347 A HN 0.114 nan 8.150 nan 0.000 0.443 348 D N -0.252 120.147 120.400 -0.001 0.000 2.097 348 D HA -0.118 4.521 4.640 -0.003 0.000 0.195 348 D C 1.668 177.955 176.300 -0.022 0.000 0.989 348 D CA 1.184 55.164 54.000 -0.033 0.000 0.827 348 D CB -0.171 40.603 40.800 -0.043 0.000 0.966 348 D HN 0.248 nan 8.370 nan 0.000 0.456 349 L N 0.540 121.762 121.223 -0.002 0.000 2.156 349 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 349 L C 2.598 179.468 176.870 0.001 0.000 1.095 349 L CA 1.357 56.198 54.840 0.002 0.000 0.770 349 L CB -0.900 41.168 42.059 0.015 0.000 0.914 349 L HN 0.116 nan 8.230 nan 0.000 0.439 350 S N 0.079 115.783 115.700 0.005 0.000 2.407 350 S HA -0.180 4.288 4.470 -0.003 0.000 0.235 350 S C 1.856 176.441 174.600 -0.026 0.000 1.036 350 S CA 1.066 59.263 58.200 -0.005 0.000 1.013 350 S CB -1.087 62.108 63.200 -0.008 0.000 0.820 350 S HN 0.589 nan 8.310 nan 0.000 0.476 351 G N 0.667 109.444 108.800 -0.038 0.000 2.187 351 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.261 351 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.261 351 G C 0.374 175.226 174.900 -0.079 0.000 1.000 351 G CA 0.747 45.813 45.100 -0.056 0.000 0.718 351 G HN 0.673 nan 8.290 nan 0.000 0.519 352 E N -1.270 118.880 120.200 -0.084 0.000 2.641 352 E HA 0.355 4.703 4.350 -0.003 0.000 0.224 352 E C 0.635 177.152 176.600 -0.138 0.000 0.951 352 E CA -0.229 56.109 56.400 -0.104 0.000 1.102 352 E CB 0.653 30.307 29.700 -0.077 0.000 1.091 352 E HN 0.478 nan 8.360 nan 0.000 0.507 353 L N 1.142 122.279 121.223 -0.144 0.000 2.342 353 L HA 0.591 4.929 4.340 -0.003 0.000 0.271 353 L C -0.157 176.598 176.870 -0.191 0.000 1.008 353 L CA -0.777 53.951 54.840 -0.186 0.000 0.818 353 L CB 1.726 43.657 42.059 -0.214 0.000 1.296 353 L HN -0.155 nan 8.230 nan 0.000 0.427 354 R N 1.068 121.450 120.500 -0.197 0.000 2.771 354 R HA 0.340 4.679 4.340 -0.003 0.000 0.274 354 R C -1.100 175.144 176.300 -0.093 0.000 0.987 354 R CA -1.179 54.825 56.100 -0.160 0.000 0.908 354 R CB 2.591 32.732 30.300 -0.265 0.000 1.213 354 R HN 0.432 nan 8.270 nan 0.000 0.468 355 K N 0.454 120.801 120.400 -0.087 0.000 2.511 355 K HA 0.004 4.323 4.320 -0.003 0.000 0.280 355 K C 0.720 177.220 176.600 -0.167 0.000 1.008 355 K CA 1.733 57.931 56.287 -0.149 0.000 1.050 355 K CB 0.115 32.547 32.500 -0.113 0.000 0.889 355 K HN 0.805 nan 8.250 nan 0.000 0.484 356 G N 2.985 111.528 108.800 -0.429 0.000 2.194 356 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.236 356 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.236 356 G C -0.330 174.695 174.900 0.208 0.000 0.987 356 G CA 0.047 44.984 45.100 -0.273 0.000 0.635 356 G HN 0.718 nan 8.290 nan 0.000 0.520 357 D N 0.920 121.442 120.400 0.203 0.000 2.424 357 D HA 0.345 4.984 4.640 -0.003 0.000 0.244 357 D C 0.594 176.915 176.300 0.035 0.000 1.134 357 D CA 0.330 54.425 54.000 0.160 0.000 0.881 357 D CB 0.951 41.750 40.800 -0.002 0.000 1.191 357 D HN 0.496 nan 8.370 nan 0.000 0.445 358 Q N 2.460 122.161 119.800 -0.165 0.000 2.256 358 Q HA 0.244 4.583 4.340 -0.003 0.000 0.254 358 Q C -0.598 175.220 176.000 -0.302 0.000 0.916 358 Q CA -0.737 54.736 55.803 -0.550 0.000 0.932 358 Q CB 0.831 29.147 28.738 -0.703 0.000 1.207 358 Q HN 0.347 nan 8.270 nan 0.000 0.426 359 I N 6.571 126.973 120.570 -0.279 0.000 2.337 359 I HA -0.010 4.158 4.170 -0.003 0.000 0.291 359 I C 0.845 176.871 176.117 -0.153 0.000 1.046 359 I CA 0.338 61.532 61.300 -0.177 0.000 1.324 359 I CB 0.697 38.620 38.000 -0.128 0.000 1.409 359 I HN 0.856 nan 8.210 nan 0.000 0.494 360 L N 3.819 124.972 121.223 -0.116 0.000 2.253 360 L HA 0.113 4.451 4.340 -0.003 0.000 0.205 360 L C 0.964 177.796 176.870 -0.063 0.000 1.078 360 L CA 0.743 55.529 54.840 -0.089 0.000 0.805 360 L CB -0.033 41.983 42.059 -0.071 0.000 0.963 360 L HN 0.623 nan 8.230 nan 0.000 0.459 361 S N -1.074 114.594 115.700 -0.053 0.000 2.537 361 S HA 0.523 4.992 4.470 -0.003 0.000 0.270 361 S C -1.561 173.022 174.600 -0.029 0.000 1.142 361 S CA -0.511 57.667 58.200 -0.037 0.000 0.870 361 S CB 2.315 65.497 63.200 -0.031 0.000 1.112 361 S HN -0.138 nan 8.310 nan 0.000 0.466 362 V N 4.565 124.468 119.914 -0.018 0.000 2.525 362 V HA 0.529 4.648 4.120 -0.003 0.000 0.299 362 V C -0.673 175.415 176.094 -0.010 0.000 1.034 362 V CA -0.375 61.921 62.300 -0.007 0.000 0.863 362 V CB 1.108 32.936 31.823 0.009 0.000 0.999 362 V HN 1.069 nan 8.190 nan 0.000 0.423 363 N N 4.986 123.678 118.700 -0.012 0.000 2.716 363 N HA -0.200 4.538 4.740 -0.003 0.000 0.250 363 N C 1.125 176.627 175.510 -0.012 0.000 1.033 363 N CA 2.008 55.051 53.050 -0.013 0.000 0.727 363 N CB -1.217 37.264 38.487 -0.011 0.000 0.950 363 N HN 1.802 nan 8.380 nan 0.000 0.541 364 G N -3.268 105.524 108.800 -0.014 0.000 2.199 364 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.254 364 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.254 364 G C 0.052 174.944 174.900 -0.013 0.000 0.982 364 G CA 0.228 45.320 45.100 -0.013 0.000 0.632 364 G HN 0.534 nan 8.290 nan 0.000 0.529 365 V N 1.984 121.890 119.914 -0.014 0.000 2.427 365 V HA 0.397 4.515 4.120 -0.003 0.000 0.268 365 V C 0.496 176.579 176.094 -0.019 0.000 1.046 365 V CA -0.338 61.954 62.300 -0.014 0.000 0.970 365 V CB 1.484 33.299 31.823 -0.013 0.000 1.001 365 V HN 0.381 nan 8.190 nan 0.000 0.476 366 D N 4.663 125.052 120.400 -0.019 0.000 2.371 366 D HA 0.128 4.766 4.640 -0.003 0.000 0.256 366 D C 0.488 176.772 176.300 -0.027 0.000 1.193 366 D CA 0.241 54.227 54.000 -0.024 0.000 0.881 366 D CB 0.945 41.734 40.800 -0.019 0.000 1.143 366 D HN 0.475 nan 8.370 nan 0.000 0.473 367 L N 3.954 125.154 121.223 -0.038 0.000 2.857 367 L HA 0.253 4.592 4.340 -0.003 0.000 0.249 367 L C 2.006 178.844 176.870 -0.054 0.000 1.172 367 L CA -0.243 54.570 54.840 -0.045 0.000 0.980 367 L CB 0.154 42.182 42.059 -0.053 0.000 1.299 367 L HN 0.287 nan 8.230 nan 0.000 0.535 368 R N 0.323 120.794 120.500 -0.049 0.000 2.189 368 R HA -0.081 4.257 4.340 -0.003 0.000 0.223 368 R C 0.954 177.233 176.300 -0.036 0.000 1.092 368 R CA 0.878 56.947 56.100 -0.051 0.000 0.989 368 R CB -0.042 30.234 30.300 -0.040 0.000 0.876 368 R HN 0.157 nan 8.270 nan 0.000 0.457 369 N N -0.053 118.632 118.700 -0.025 0.000 2.433 369 N HA 0.175 4.913 4.740 -0.003 0.000 0.270 369 N C -1.478 174.024 175.510 -0.013 0.000 1.354 369 N CA -0.185 52.856 53.050 -0.015 0.000 0.889 369 N CB 0.933 39.415 38.487 -0.008 0.000 1.285 369 N HN 0.103 nan 8.380 nan 0.000 0.503 370 A N -0.009 122.800 122.820 -0.019 0.000 2.293 370 A HA 0.613 4.931 4.320 -0.003 0.000 0.302 370 A C 0.638 178.221 177.584 -0.002 0.000 1.119 370 A CA -0.458 51.571 52.037 -0.013 0.000 0.823 370 A CB 0.384 19.370 19.000 -0.023 0.000 1.097 370 A HN 0.399 nan 8.150 nan 0.000 0.491 371 S N 0.237 115.945 115.700 0.013 0.000 2.624 371 S HA 0.147 4.616 4.470 -0.003 0.000 0.263 371 S C 0.967 175.604 174.600 0.062 0.000 1.287 371 S CA 0.637 58.863 58.200 0.042 0.000 0.990 371 S CB 0.174 63.401 63.200 0.045 0.000 0.950 371 S HN 0.873 nan 8.310 nan 0.000 0.561 372 H N 0.461 119.536 119.070 0.008 0.000 2.319 372 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 372 H C 2.033 177.373 175.328 0.019 0.000 1.092 372 H CA 2.433 58.493 56.048 0.020 0.000 1.302 372 H CB -0.151 29.625 29.762 0.023 0.000 1.373 372 H HN 0.813 nan 8.280 nan 0.000 0.497 373 E N 0.308 120.614 120.200 0.177 0.000 2.106 373 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 373 E C 2.230 178.849 176.600 0.031 0.000 0.984 373 E CA 1.319 57.783 56.400 0.107 0.000 0.806 373 E CB -0.046 29.709 29.700 0.091 0.000 0.750 373 E HN 0.639 nan 8.360 nan 0.000 0.458 374 Q N -0.428 119.383 119.800 0.018 0.000 2.084 374 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 374 Q C 2.157 178.143 176.000 -0.024 0.000 0.978 374 Q CA 1.625 57.428 55.803 -0.001 0.000 0.844 374 Q CB -0.233 28.505 28.738 -0.000 0.000 0.898 374 Q HN 0.389 nan 8.270 nan 0.000 0.426 375 A N 0.896 123.684 122.820 -0.053 0.000 1.898 375 A HA -0.063 4.255 4.320 -0.003 0.000 0.216 375 A C 2.282 179.817 177.584 -0.081 0.000 1.181 375 A CA 1.427 53.418 52.037 -0.077 0.000 0.620 375 A CB -0.755 18.169 19.000 -0.126 0.000 0.819 375 A HN 0.390 nan 8.150 nan 0.000 0.442 376 A N -0.078 122.677 122.820 -0.109 0.000 1.933 376 A HA -0.063 4.255 4.320 -0.003 0.000 0.218 376 A C 2.085 179.649 177.584 -0.033 0.000 1.175 376 A CA 1.511 53.504 52.037 -0.073 0.000 0.628 376 A CB -0.578 18.405 19.000 -0.029 0.000 0.814 376 A HN 0.503 nan 8.150 nan 0.000 0.444 377 I N -0.394 120.165 120.570 -0.018 0.000 2.252 377 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 377 I C 2.950 179.058 176.117 -0.015 0.000 1.102 377 I CA 0.899 62.192 61.300 -0.011 0.000 1.385 377 I CB -0.335 37.663 38.000 -0.003 0.000 1.064 377 I HN 0.335 nan 8.210 nan 0.000 0.414 378 A N 1.077 123.887 122.820 -0.017 0.000 1.908 378 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 378 A C 2.300 179.875 177.584 -0.014 0.000 1.181 378 A CA 1.538 53.566 52.037 -0.014 0.000 0.627 378 A CB -0.869 18.122 19.000 -0.014 0.000 0.818 378 A HN 0.375 nan 8.150 nan 0.000 0.445 379 L N -0.751 120.461 121.223 -0.018 0.000 2.056 379 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 379 L C 2.626 179.472 176.870 -0.040 0.000 1.078 379 L CA 1.938 56.765 54.840 -0.022 0.000 0.749 379 L CB -0.361 41.678 42.059 -0.033 0.000 0.901 379 L HN 0.480 nan 8.230 nan 0.000 0.433 380 K N -0.013 120.364 120.400 -0.039 0.000 2.148 380 K HA -0.124 4.195 4.320 -0.003 0.000 0.204 380 K C 1.018 177.603 176.600 -0.026 0.000 1.050 380 K CA 1.319 57.584 56.287 -0.038 0.000 0.942 380 K CB 0.152 32.636 32.500 -0.027 0.000 0.724 380 K HN 0.251 nan 8.250 nan 0.000 0.446 381 N N -0.077 118.612 118.700 -0.019 0.000 2.238 381 N HA 0.118 4.857 4.740 -0.003 0.000 0.222 381 N C 0.182 175.686 175.510 -0.010 0.000 1.133 381 N CA 0.284 53.327 53.050 -0.012 0.000 0.854 381 N CB 1.264 39.745 38.487 -0.009 0.000 1.041 381 N HN 0.202 nan 8.380 nan 0.000 0.510 382 A N 0.105 122.918 122.820 -0.013 0.000 2.208 382 A HA 0.504 4.823 4.320 -0.003 0.000 0.209 382 A C 1.217 178.796 177.584 -0.008 0.000 1.161 382 A CA 0.686 52.718 52.037 -0.010 0.000 0.782 382 A CB -0.214 18.780 19.000 -0.010 0.000 0.816 382 A HN 0.340 nan 8.150 nan 0.000 0.477 383 G N -1.495 107.301 108.800 -0.007 0.000 2.610 383 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.304 383 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.304 383 G C 0.176 175.079 174.900 0.005 0.000 1.309 383 G CA 0.060 45.160 45.100 0.001 0.000 0.906 383 G HN 0.055 nan 8.290 nan 0.000 0.521 384 Q N -0.503 119.310 119.800 0.022 0.000 2.245 384 Q HA 0.120 4.459 4.340 -0.003 0.000 0.201 384 Q C 1.229 177.265 176.000 0.060 0.000 0.955 384 Q CA 1.703 57.533 55.803 0.046 0.000 0.870 384 Q CB 0.082 28.858 28.738 0.064 0.000 0.945 384 Q HN 0.572 nan 8.270 nan 0.000 0.461 385 T N 1.149 115.718 114.554 0.025 0.000 2.791 385 T HA 0.498 4.847 4.350 -0.003 0.000 0.288 385 T C -0.640 174.007 174.700 -0.089 0.000 0.999 385 T CA -0.332 61.724 62.100 -0.072 0.000 0.952 385 T CB 1.880 70.744 68.868 -0.006 0.000 0.938 385 T HN -0.255 nan 8.240 nan 0.000 0.444 386 V N 3.702 123.538 119.914 -0.130 0.000 2.487 386 V HA 0.471 4.589 4.120 -0.003 0.000 0.298 386 V C 0.193 176.245 176.094 -0.070 0.000 1.028 386 V CA -0.794 61.467 62.300 -0.064 0.000 0.860 386 V CB 2.032 33.840 31.823 -0.025 0.000 0.991 386 V HN 0.896 nan 8.190 nan 0.000 0.427 387 T N 6.547 121.074 114.554 -0.045 0.000 2.753 387 T HA 0.618 4.967 4.350 -0.003 0.000 0.297 387 T C -0.221 174.463 174.700 -0.026 0.000 0.981 387 T CA 0.011 62.086 62.100 -0.042 0.000 0.956 387 T CB 0.333 69.180 68.868 -0.035 0.000 0.936 387 T HN 0.375 nan 8.240 nan 0.000 0.463 388 I N 4.226 124.778 120.570 -0.030 0.000 2.377 388 I HA 0.416 4.584 4.170 -0.003 0.000 0.293 388 I C -0.402 175.686 176.117 -0.048 0.000 0.987 388 I CA -1.047 60.233 61.300 -0.033 0.000 1.185 388 I CB 1.529 39.507 38.000 -0.038 0.000 1.341 388 I HN 0.336 nan 8.210 nan 0.000 0.455 389 I N 5.543 126.084 120.570 -0.050 0.000 2.321 389 I HA 0.553 4.722 4.170 -0.003 0.000 0.291 389 I C 0.305 176.380 176.117 -0.069 0.000 0.998 389 I CA -0.251 61.018 61.300 -0.052 0.000 1.227 389 I CB 1.010 38.985 38.000 -0.041 0.000 1.368 389 I HN 0.562 nan 8.210 nan 0.000 0.466 390 A N 6.388 129.166 122.820 -0.070 0.000 2.413 390 A HA 0.785 5.103 4.320 -0.003 0.000 0.307 390 A C -0.760 176.799 177.584 -0.042 0.000 1.087 390 A CA -0.598 51.389 52.037 -0.082 0.000 0.750 390 A CB 2.325 21.261 19.000 -0.108 0.000 1.296 390 A HN 0.688 nan 8.150 nan 0.000 0.423 391 Q N 0.478 120.262 119.800 -0.027 0.000 2.285 391 Q HA 0.421 4.759 4.340 -0.003 0.000 0.269 391 Q C -2.191 173.874 176.000 0.108 0.000 1.030 391 Q CA -0.617 55.203 55.803 0.029 0.000 0.788 391 Q CB 1.803 30.543 28.738 0.004 0.000 1.266 391 Q HN 0.744 nan 8.270 nan 0.000 0.438 392 Y N 3.759 124.057 120.300 -0.004 0.000 2.436 392 Y HA 0.283 4.833 4.550 -0.001 0.000 0.343 392 Y C -0.891 175.056 175.900 0.078 0.000 1.008 392 Y CA 0.040 58.153 58.100 0.022 0.000 1.241 392 Y CB 0.653 39.112 38.460 -0.001 0.000 1.153 392 Y HN 0.496 nan 8.280 nan 0.000 0.521 393 K N 8.584 128.915 120.400 -0.116 0.000 3.029 393 K HA 0.202 4.520 4.320 -0.003 0.000 0.169 393 K C -2.305 174.229 176.600 -0.110 0.000 1.090 393 K CA -1.422 54.838 56.287 -0.045 0.000 0.883 393 K CB 1.142 33.788 32.500 0.242 0.000 1.080 393 K HN 0.388 nan 8.250 nan 0.000 0.613 394 P HA -0.143 nan 4.420 nan 0.000 0.219 394 P C 0.611 177.861 177.300 -0.084 0.000 1.150 394 P CA 1.159 64.091 63.100 -0.280 0.000 0.814 394 P CB 0.486 31.925 31.700 -0.435 0.000 0.787 395 E N 0.277 120.418 120.200 -0.098 0.000 2.072 395 E HA -0.178 4.170 4.350 -0.003 0.000 0.190 395 E C 2.234 178.789 176.600 -0.075 0.000 0.982 395 E CA 0.817 57.176 56.400 -0.068 0.000 0.803 395 E CB -0.295 29.367 29.700 -0.064 0.000 0.755 395 E HN 0.371 nan 8.360 nan 0.000 0.453 396 E N 0.308 120.483 120.200 -0.040 0.000 2.077 396 E HA -0.250 4.098 4.350 -0.003 0.000 0.193 396 E C 1.961 178.491 176.600 -0.117 0.000 0.989 396 E CA 1.012 57.391 56.400 -0.036 0.000 0.800 396 E CB -0.159 29.637 29.700 0.160 0.000 0.746 396 E HN 0.288 nan 8.360 nan 0.000 0.452 397 Y N 1.009 121.111 120.300 -0.330 0.000 2.165 397 Y HA -0.210 4.339 4.550 -0.002 0.000 0.286 397 Y C 2.369 178.120 175.900 -0.247 0.000 1.155 397 Y CA 2.052 59.822 58.100 -0.549 0.000 1.164 397 Y CB -0.356 37.835 38.460 -0.448 0.000 0.978 397 Y HN 0.006 nan 8.280 nan 0.000 0.513 398 S N 0.241 115.849 115.700 -0.153 0.000 2.402 398 S HA -0.144 4.324 4.470 -0.003 0.000 0.229 398 S C 1.902 176.364 174.600 -0.230 0.000 1.021 398 S CA 1.228 59.324 58.200 -0.173 0.000 0.974 398 S CB -0.251 62.918 63.200 -0.052 0.000 0.800 398 S HN 0.471 nan 8.310 nan 0.000 0.484 399 R N -0.198 120.139 120.500 -0.271 0.000 2.092 399 R HA 0.010 4.348 4.340 -0.003 0.000 0.231 399 R C 1.565 177.640 176.300 -0.375 0.000 1.119 399 R CA 1.280 57.172 56.100 -0.347 0.000 0.970 399 R CB -0.277 29.733 30.300 -0.483 0.000 0.864 399 R HN 0.373 nan 8.270 nan 0.000 0.440 400 F N 0.232 120.016 119.950 -0.278 0.000 2.473 400 F HA 0.028 4.553 4.527 -0.003 0.000 0.294 400 F C 2.218 177.846 175.800 -0.286 0.000 1.103 400 F CA 0.787 58.636 58.000 -0.252 0.000 1.442 400 F CB 0.267 39.102 39.000 -0.275 0.000 1.097 400 F HN -0.101 nan 8.300 nan 0.000 0.547 401 E N -0.140 119.906 120.200 -0.256 0.000 2.279 401 E HA 0.292 4.640 4.350 -0.003 0.000 0.199 401 E C 1.291 177.762 176.600 -0.216 0.000 0.893 401 E CA 0.480 56.681 56.400 -0.333 0.000 0.978 401 E CB -0.678 28.554 29.700 -0.781 0.000 0.964 401 E HN 0.096 nan 8.360 nan 0.000 0.486 402 A N 0.000 122.688 122.820 -0.221 0.000 2.254 402 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 402 A CA 0.000 51.975 52.037 -0.104 0.000 0.836 402 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 402 A HN 0.000 nan 8.150 nan 0.000 0.486