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 2g2l_1_B DATA FIRST_RESID 316 DATA SEQUENCE KIMEIKLIKG PKGLGFSIAG GVGNQHIPGD NSIYVTKIIE GGAAHKDGKL DATA SEQUENCE QIGDKLLAVN SVCLEEVTHE EAVTALKNTS DFVYLKVAKP 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 316 K HA 0.000 nan 4.320 nan 0.000 0.191 316 K C 0.000 176.599 176.600 -0.001 0.000 0.988 316 K CA 0.000 56.289 56.287 0.004 0.000 0.838 316 K CB 0.000 32.504 32.500 0.007 0.000 1.064 317 I N 3.514 124.082 120.570 -0.004 0.000 2.395 317 I HA 0.731 4.901 4.170 0.001 0.000 0.289 317 I C 0.549 176.663 176.117 -0.005 0.000 1.023 317 I CA -0.516 60.779 61.300 -0.008 0.000 1.350 317 I CB 0.532 38.526 38.000 -0.010 0.000 1.409 317 I HN 0.817 nan 8.210 nan 0.000 0.507 318 M N 3.286 122.883 119.600 -0.006 0.000 2.691 318 M HA 0.689 5.170 4.480 0.001 0.000 0.293 318 M C -0.040 176.267 176.300 0.011 0.000 1.259 318 M CA -0.640 54.661 55.300 0.002 0.000 0.827 318 M CB 2.117 34.716 32.600 -0.001 0.000 1.753 318 M HN 0.696 nan 8.290 nan 0.000 0.465 319 E N 1.439 121.657 120.200 0.030 0.000 2.199 319 E HA 0.793 5.143 4.350 0.001 0.000 0.269 319 E C -1.410 175.227 176.600 0.061 0.000 0.899 319 E CA -0.659 55.780 56.400 0.065 0.000 0.772 319 E CB 1.681 31.444 29.700 0.106 0.000 1.155 319 E HN 0.645 nan 8.360 nan 0.000 0.408 320 I N 1.305 121.913 120.570 0.064 0.000 2.466 320 I HA 0.383 4.553 4.170 0.001 0.000 0.289 320 I C -0.533 175.606 176.117 0.038 0.000 1.026 320 I CA -1.247 60.073 61.300 0.033 0.000 1.078 320 I CB 2.492 40.488 38.000 -0.006 0.000 1.249 320 I HN 0.268 nan 8.210 nan 0.000 0.429 321 K N 7.118 127.516 120.400 -0.004 0.000 2.293 321 K HA 0.740 5.060 4.320 0.001 0.000 0.267 321 K C -0.700 175.876 176.600 -0.040 0.000 1.010 321 K CA -0.483 55.751 56.287 -0.089 0.000 0.875 321 K CB 1.622 34.034 32.500 -0.148 0.000 1.106 321 K HN 0.463 nan 8.250 nan 0.000 0.450 322 L N 2.066 123.277 121.223 -0.020 0.000 2.354 322 L HA 0.658 4.998 4.340 0.001 0.000 0.264 322 L C -0.278 176.593 176.870 0.000 0.000 1.008 322 L CA -1.213 53.636 54.840 0.014 0.000 0.819 322 L CB 1.956 44.054 42.059 0.066 0.000 1.339 322 L HN 0.443 nan 8.230 nan 0.000 0.420 323 I N 1.527 122.082 120.570 -0.026 0.000 2.378 323 I HA 0.301 4.471 4.170 0.001 0.000 0.291 323 I C 0.105 176.170 176.117 -0.087 0.000 0.992 323 I CA -0.835 60.401 61.300 -0.105 0.000 1.154 323 I CB 1.716 39.632 38.000 -0.141 0.000 1.315 323 I HN 0.541 nan 8.210 nan 0.000 0.448 324 K N 3.559 123.892 120.400 -0.112 0.000 2.469 324 K HA 0.206 4.527 4.320 0.001 0.000 0.274 324 K C 0.356 176.901 176.600 -0.092 0.000 0.983 324 K CA 0.128 56.361 56.287 -0.090 0.000 0.974 324 K CB 0.977 33.417 32.500 -0.100 0.000 0.913 324 K HN 0.880 nan 8.250 nan 0.000 0.493 325 G N 1.143 109.904 108.800 -0.065 0.000 2.887 325 G HA2 0.433 4.393 3.960 0.001 0.000 0.277 325 G HA3 0.433 4.393 3.960 0.001 0.000 0.277 325 G C -1.439 173.429 174.900 -0.054 0.000 1.346 325 G CA -0.340 44.726 45.100 -0.055 0.000 1.058 325 G HN 0.483 nan 8.290 nan 0.000 0.535 326 P HA 0.028 nan 4.420 nan 0.000 0.216 326 P C 1.501 178.779 177.300 -0.038 0.000 1.153 326 P CA 2.932 66.009 63.100 -0.038 0.000 0.858 326 P CB -0.331 31.351 31.700 -0.029 0.000 0.789 327 K N -0.877 119.503 120.400 -0.034 0.000 2.504 327 K HA 0.517 4.837 4.320 0.001 0.000 0.199 327 K C 1.469 178.034 176.600 -0.059 0.000 1.028 327 K CA 1.148 57.413 56.287 -0.038 0.000 1.164 327 K CB -1.321 31.165 32.500 -0.023 0.000 0.877 327 K HN 0.877 nan 8.250 nan 0.000 0.508 328 G N 0.165 108.925 108.800 -0.067 0.000 2.536 328 G HA2 -0.320 3.640 3.960 0.001 0.000 0.280 328 G HA3 -0.320 3.640 3.960 0.001 0.000 0.280 328 G C 0.985 175.829 174.900 -0.094 0.000 1.152 328 G CA 0.466 45.510 45.100 -0.092 0.000 0.970 328 G HN 0.541 nan 8.290 nan 0.000 0.549 329 L N 1.802 122.924 121.223 -0.167 0.000 2.249 329 L HA 0.445 4.785 4.340 0.001 0.000 0.207 329 L C 2.248 179.089 176.870 -0.048 0.000 1.090 329 L CA 1.331 56.080 54.840 -0.152 0.000 0.802 329 L CB -0.133 41.709 42.059 -0.362 0.000 0.947 329 L HN 2.174 nan 8.230 nan 0.000 0.453 330 G N 0.496 109.228 108.800 -0.113 0.000 2.204 330 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 330 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 330 G C -0.123 174.874 174.900 0.162 0.000 1.062 330 G CA 0.195 45.313 45.100 0.031 0.000 0.798 330 G HN 0.311 nan 8.290 nan 0.000 0.496 331 F N -1.810 118.145 119.950 0.007 0.000 2.678 331 F HA 0.853 5.380 4.527 0.001 0.000 0.308 331 F C -0.344 175.458 175.800 0.004 0.000 1.118 331 F CA -1.286 56.717 58.000 0.004 0.000 0.959 331 F CB 0.907 39.911 39.000 0.006 0.000 1.305 331 F HN 0.106 nan 8.300 nan 0.000 0.443 332 S N 1.903 117.734 115.700 0.219 0.000 2.578 332 S HA 0.853 5.323 4.470 0.001 0.000 0.301 332 S C -0.521 174.208 174.600 0.216 0.000 1.091 332 S CA -0.728 57.552 58.200 0.133 0.000 1.032 332 S CB 1.611 64.861 63.200 0.082 0.000 1.064 332 S HN 0.759 nan 8.310 nan 0.000 0.508 333 I N -0.679 119.993 120.570 0.170 0.000 2.957 333 I HA 1.036 5.206 4.170 0.001 0.000 0.310 333 I C -0.472 175.781 176.117 0.227 0.000 1.063 333 I CA -1.142 60.260 61.300 0.169 0.000 1.033 333 I CB 1.913 39.993 38.000 0.133 0.000 1.230 333 I HN 0.663 nan 8.210 nan 0.000 0.447 334 A N 2.047 124.962 122.820 0.157 0.000 2.602 334 A HA 0.999 5.319 4.320 0.001 0.000 0.290 334 A C -0.208 177.505 177.584 0.216 0.000 1.114 334 A CA -0.235 51.911 52.037 0.182 0.000 0.683 334 A CB 0.994 19.975 19.000 -0.033 0.000 1.281 334 A HN 2.173 nan 8.150 nan 0.000 0.416 335 G N -1.294 107.685 108.800 0.298 0.000 2.434 335 G HA2 0.641 4.601 3.960 0.001 0.000 0.671 335 G HA3 0.641 4.601 3.960 0.001 0.000 0.671 335 G C 0.682 175.750 174.900 0.279 0.000 1.280 335 G CA 0.670 45.962 45.100 0.320 0.000 0.975 335 G HN 3.080 nan 8.290 nan 0.000 0.510 336 G N -2.250 106.666 108.800 0.193 0.000 3.014 336 G HA2 0.421 4.381 3.960 0.001 0.000 0.683 336 G HA3 0.421 4.381 3.960 0.001 0.000 0.683 336 G C -0.093 174.874 174.900 0.111 0.000 1.271 336 G CA 0.274 45.462 45.100 0.147 0.000 0.843 336 G HN 2.031 nan 8.290 nan 0.000 0.612 337 V N 2.120 122.082 119.914 0.080 0.000 2.886 337 V HA 0.227 4.348 4.120 0.001 0.000 0.294 337 V C 2.094 178.227 176.094 0.065 0.000 1.219 337 V CA 2.640 64.978 62.300 0.062 0.000 1.334 337 V CB 0.281 32.132 31.823 0.046 0.000 0.828 337 V HN 2.851 nan 8.190 nan 0.000 0.480 338 G N 4.140 112.972 108.800 0.054 0.000 2.195 338 G HA2 -0.294 3.667 3.960 0.001 0.000 0.246 338 G HA3 -0.294 3.667 3.960 0.001 0.000 0.246 338 G C 0.264 175.189 174.900 0.041 0.000 0.984 338 G CA 0.470 45.597 45.100 0.044 0.000 0.633 338 G HN 1.183 nan 8.290 nan 0.000 0.525 339 N N -0.041 118.693 118.700 0.057 0.000 2.498 339 N HA 0.136 4.876 4.740 0.001 0.000 0.272 339 N C 0.155 175.718 175.510 0.088 0.000 1.534 339 N CA -0.046 53.031 53.050 0.046 0.000 0.873 339 N CB 0.185 38.683 38.487 0.018 0.000 1.415 339 N HN 0.463 nan 8.380 nan 0.000 0.496 340 Q N 0.340 120.193 119.800 0.088 0.000 2.436 340 Q HA -0.155 4.185 4.340 0.001 0.000 0.326 340 Q C 0.386 176.460 176.000 0.123 0.000 1.079 340 Q CA 0.771 56.643 55.803 0.115 0.000 1.049 340 Q CB 0.496 29.277 28.738 0.071 0.000 1.047 340 Q HN 0.525 nan 8.270 nan 0.000 0.386 341 H N 2.930 122.054 119.070 0.089 0.000 2.482 341 H HA 0.191 4.747 4.556 0.000 0.000 0.286 341 H C -0.190 175.104 175.328 -0.056 0.000 1.017 341 H CA 0.834 56.901 56.048 0.031 0.000 1.322 341 H CB 0.526 30.348 29.762 0.101 0.000 1.426 341 H HN 0.489 nan 8.280 nan 0.000 0.546 342 I N 1.640 122.163 120.570 -0.078 0.000 2.478 342 I HA 0.269 4.440 4.170 0.001 0.000 0.287 342 I C -2.378 173.719 176.117 -0.034 0.000 1.042 342 I CA -2.534 58.680 61.300 -0.142 0.000 1.067 342 I CB 2.242 40.155 38.000 -0.145 0.000 1.233 342 I HN -0.030 nan 8.210 nan 0.000 0.431 343 P HA -0.106 nan 4.420 nan 0.000 0.255 343 P C 0.847 178.153 177.300 0.011 0.000 1.132 343 P CA 1.339 64.430 63.100 -0.015 0.000 0.766 343 P CB 0.138 31.822 31.700 -0.027 0.000 0.715 344 G N 1.923 110.738 108.800 0.026 0.000 2.157 344 G HA2 -0.206 3.755 3.960 0.001 0.000 0.248 344 G HA3 -0.206 3.755 3.960 0.001 0.000 0.248 344 G C -0.133 174.800 174.900 0.056 0.000 0.979 344 G CA -0.023 45.098 45.100 0.034 0.000 0.650 344 G HN 0.627 nan 8.290 nan 0.000 0.529 345 D N 0.129 120.579 120.400 0.083 0.000 2.481 345 D HA 0.427 5.067 4.640 0.001 0.000 0.246 345 D C 0.834 177.225 176.300 0.152 0.000 1.109 345 D CA -0.754 53.324 54.000 0.131 0.000 0.845 345 D CB 0.456 41.378 40.800 0.204 0.000 1.160 345 D HN 0.000 nan 8.370 nan 0.000 0.534 346 N N 1.408 120.176 118.700 0.113 0.000 2.398 346 N HA -0.001 4.739 4.740 0.001 0.000 0.188 346 N C 0.119 175.687 175.510 0.096 0.000 1.122 346 N CA -0.037 53.075 53.050 0.104 0.000 0.866 346 N CB 0.367 38.893 38.487 0.066 0.000 0.970 346 N HN 0.191 nan 8.380 nan 0.000 0.462 347 S N 1.177 116.929 115.700 0.087 0.000 2.579 347 S HA 0.191 4.662 4.470 0.001 0.000 0.275 347 S C 0.622 175.165 174.600 -0.096 0.000 1.345 347 S CA -0.286 57.868 58.200 -0.078 0.000 1.031 347 S CB 0.986 64.021 63.200 -0.275 0.000 0.892 347 S HN 0.060 nan 8.310 nan 0.000 0.529 348 I N 2.657 123.117 120.570 -0.182 0.000 2.395 348 I HA 0.295 4.465 4.170 0.001 0.000 0.289 348 I C -0.543 175.399 176.117 -0.293 0.000 1.023 348 I CA -0.018 61.218 61.300 -0.106 0.000 1.350 348 I CB 0.044 38.005 38.000 -0.065 0.000 1.409 348 I HN 0.571 nan 8.210 nan 0.000 0.507 349 Y N 3.806 124.077 120.300 -0.049 0.000 2.512 349 Y HA 0.430 4.980 4.550 0.000 0.000 0.348 349 Y C 0.043 175.877 175.900 -0.110 0.000 0.990 349 Y CA -0.871 57.168 58.100 -0.102 0.000 1.033 349 Y CB 2.035 40.378 38.460 -0.195 0.000 1.259 349 Y HN 0.169 nan 8.280 nan 0.000 0.461 350 V N 2.099 122.065 119.914 0.087 0.000 2.432 350 V HA 0.206 4.326 4.120 0.001 0.000 0.275 350 V C 0.507 176.629 176.094 0.046 0.000 1.043 350 V CA 0.356 62.684 62.300 0.045 0.000 0.925 350 V CB 0.913 32.687 31.823 -0.081 0.000 0.985 350 V HN 1.085 nan 8.190 nan 0.000 0.466 351 T N 1.017 115.605 114.554 0.057 0.000 3.058 351 T HA 0.365 4.715 4.350 0.001 0.000 0.247 351 T C 0.610 175.343 174.700 0.055 0.000 0.987 351 T CA 0.598 62.720 62.100 0.037 0.000 1.062 351 T CB 0.200 69.078 68.868 0.016 0.000 1.048 351 T HN 0.765 nan 8.240 nan 0.000 0.468 352 K N 0.852 121.298 120.400 0.077 0.000 2.375 352 K HA 0.808 5.128 4.320 0.001 0.000 0.249 352 K C -1.203 175.456 176.600 0.098 0.000 0.942 352 K CA -0.974 55.351 56.287 0.063 0.000 0.806 352 K CB 1.263 33.791 32.500 0.045 0.000 1.227 352 K HN 0.447 nan 8.250 nan 0.000 0.430 353 I N 2.963 123.563 120.570 0.049 0.000 2.389 353 I HA 0.422 4.592 4.170 0.001 0.000 0.288 353 I C -0.373 175.736 176.117 -0.013 0.000 0.999 353 I CA -0.922 60.412 61.300 0.057 0.000 1.129 353 I CB 1.617 39.623 38.000 0.009 0.000 1.288 353 I HN 0.585 nan 8.210 nan 0.000 0.444 354 I N 5.460 126.052 120.570 0.037 0.000 2.365 354 I HA 0.110 4.281 4.170 0.001 0.000 0.291 354 I C 0.730 176.873 176.117 0.043 0.000 1.004 354 I CA -0.652 60.658 61.300 0.016 0.000 1.311 354 I CB 0.660 38.678 38.000 0.030 0.000 1.401 354 I HN 0.481 nan 8.210 nan 0.000 0.491 355 E N 5.108 125.319 120.200 0.020 0.000 3.197 355 E HA -0.162 4.188 4.350 0.001 0.000 0.251 355 E C 1.179 177.944 176.600 0.275 0.000 0.912 355 E CA 1.100 57.599 56.400 0.166 0.000 0.960 355 E CB 0.077 29.829 29.700 0.087 0.000 0.897 355 E HN 0.990 nan 8.360 nan 0.000 0.550 356 G N 3.083 112.184 108.800 0.502 0.000 2.200 356 G HA2 -0.308 3.652 3.960 0.001 0.000 0.267 356 G HA3 -0.308 3.652 3.960 0.001 0.000 0.267 356 G C 0.718 175.671 174.900 0.087 0.000 0.993 356 G CA 0.495 45.668 45.100 0.121 0.000 0.701 356 G HN 0.759 nan 8.290 nan 0.000 0.524 357 G N -1.538 107.352 108.800 0.149 0.000 2.616 357 G HA2 0.657 4.617 3.960 0.001 0.000 0.268 357 G HA3 0.657 4.617 3.960 0.001 0.000 0.268 357 G C 1.409 176.362 174.900 0.088 0.000 1.213 357 G CA 0.856 46.013 45.100 0.094 0.000 0.926 357 G HN 1.273 nan 8.290 nan 0.000 0.523 358 A N 0.599 123.455 122.820 0.061 0.000 1.882 358 A HA -0.137 4.183 4.320 0.001 0.000 0.220 358 A C 2.802 180.447 177.584 0.103 0.000 1.253 358 A CA 3.684 55.758 52.037 0.061 0.000 0.664 358 A CB -1.229 17.803 19.000 0.053 0.000 0.838 358 A HN 1.577 nan 8.150 nan 0.000 0.460 359 A N -2.050 120.878 122.820 0.179 0.000 1.902 359 A HA -0.188 4.132 4.320 0.001 0.000 0.217 359 A C 2.105 179.793 177.584 0.174 0.000 1.181 359 A CA 1.888 54.039 52.037 0.189 0.000 0.623 359 A CB -1.041 18.139 19.000 0.300 0.000 0.818 359 A HN 0.850 nan 8.150 nan 0.000 0.443 360 H N -0.285 118.827 119.070 0.070 0.000 2.290 360 H HA -0.141 4.415 4.556 0.001 0.000 0.298 360 H C 2.038 177.383 175.328 0.028 0.000 1.087 360 H CA 1.629 57.702 56.048 0.043 0.000 1.291 360 H CB -0.016 29.771 29.762 0.041 0.000 1.369 360 H HN 0.302 nan 8.280 nan 0.000 0.492 361 K N 0.359 120.732 120.400 -0.046 0.000 2.015 361 K HA -0.214 4.106 4.320 0.001 0.000 0.216 361 K C 2.037 178.605 176.600 -0.055 0.000 1.052 361 K CA 1.725 57.941 56.287 -0.119 0.000 0.937 361 K CB -0.705 31.755 32.500 -0.067 0.000 0.719 361 K HN 0.569 nan 8.250 nan 0.000 0.446 362 D N -0.435 119.965 120.400 -0.001 0.000 2.221 362 D HA -0.178 4.463 4.640 0.001 0.000 0.204 362 D C 1.347 177.654 176.300 0.013 0.000 0.982 362 D CA 1.704 55.708 54.000 0.006 0.000 0.857 362 D CB 0.057 40.868 40.800 0.017 0.000 0.934 362 D HN 0.444 nan 8.370 nan 0.000 0.475 363 G N 1.189 110.011 108.800 0.037 0.000 2.328 363 G HA2 -0.421 3.539 3.960 0.001 0.000 0.256 363 G HA3 -0.421 3.539 3.960 0.001 0.000 0.256 363 G C 1.371 176.297 174.900 0.043 0.000 1.014 363 G CA 0.876 46.010 45.100 0.057 0.000 0.620 363 G HN 0.461 nan 8.290 nan 0.000 0.530 364 K N -0.373 120.039 120.400 0.021 0.000 2.002 364 K HA 0.164 4.484 4.320 0.001 0.000 0.209 364 K C 1.404 177.998 176.600 -0.011 0.000 1.048 364 K CA 0.850 57.141 56.287 0.005 0.000 0.930 364 K CB -0.104 32.396 32.500 -0.000 0.000 0.714 364 K HN 0.401 nan 8.250 nan 0.000 0.438 365 L N 2.001 123.204 121.223 -0.034 0.000 2.490 365 L HA -0.062 4.278 4.340 0.001 0.000 0.274 365 L C -0.619 176.217 176.870 -0.058 0.000 1.201 365 L CA 0.872 55.658 54.840 -0.090 0.000 0.869 365 L CB 0.422 42.366 42.059 -0.192 0.000 1.123 365 L HN 0.150 nan 8.230 nan 0.000 0.484 366 Q N 3.985 123.748 119.800 -0.063 0.000 2.484 366 Q HA 0.520 4.860 4.340 0.001 0.000 0.285 366 Q C -0.931 175.053 176.000 -0.027 0.000 1.097 366 Q CA -1.050 54.736 55.803 -0.029 0.000 0.802 366 Q CB 2.146 30.880 28.738 -0.007 0.000 1.444 366 Q HN 0.562 nan 8.270 nan 0.000 0.429 367 I N 1.132 121.700 120.570 -0.004 0.000 2.710 367 I HA 0.042 4.212 4.170 0.001 0.000 0.286 367 I C 1.226 177.367 176.117 0.039 0.000 1.181 367 I CA 1.262 62.572 61.300 0.017 0.000 1.430 367 I CB -0.018 37.993 38.000 0.018 0.000 1.367 367 I HN 1.051 nan 8.210 nan 0.000 0.577 368 G N 3.867 112.712 108.800 0.076 0.000 2.199 368 G HA2 -0.230 3.731 3.960 0.001 0.000 0.254 368 G HA3 -0.230 3.731 3.960 0.001 0.000 0.254 368 G C 0.103 175.126 174.900 0.205 0.000 0.982 368 G CA -0.297 44.884 45.100 0.135 0.000 0.632 368 G HN 0.627 nan 8.290 nan 0.000 0.529 369 D N 0.798 121.257 120.400 0.099 0.000 2.472 369 D HA 0.314 4.954 4.640 0.001 0.000 0.237 369 D C 0.533 176.851 176.300 0.029 0.000 1.141 369 D CA 0.533 54.557 54.000 0.040 0.000 0.875 369 D CB 0.803 41.571 40.800 -0.053 0.000 1.192 369 D HN 0.357 nan 8.370 nan 0.000 0.450 370 K N 2.894 123.252 120.400 -0.070 0.000 2.240 370 K HA 0.275 4.595 4.320 0.001 0.000 0.271 370 K C -0.460 176.017 176.600 -0.206 0.000 1.018 370 K CA -0.614 55.499 56.287 -0.290 0.000 0.874 370 K CB 0.593 32.899 32.500 -0.325 0.000 1.098 370 K HN 0.366 nan 8.250 nan 0.000 0.458 371 L N 7.285 128.386 121.223 -0.203 0.000 2.342 371 L HA 0.102 4.442 4.340 0.001 0.000 0.285 371 L C 1.189 177.993 176.870 -0.111 0.000 1.095 371 L CA -0.181 54.583 54.840 -0.127 0.000 0.843 371 L CB 0.487 42.499 42.059 -0.079 0.000 1.201 371 L HN 0.706 nan 8.230 nan 0.000 0.445 372 L N 3.612 124.784 121.223 -0.085 0.000 2.179 372 L HA 0.207 4.547 4.340 0.001 0.000 0.208 372 L C 0.881 177.727 176.870 -0.040 0.000 1.096 372 L CA 0.424 55.225 54.840 -0.065 0.000 0.779 372 L CB -0.206 41.821 42.059 -0.054 0.000 0.922 372 L HN 0.724 nan 8.230 nan 0.000 0.443 373 A N -0.901 121.905 122.820 -0.023 0.000 2.586 373 A HA 0.604 4.924 4.320 0.001 0.000 0.291 373 A C -1.710 175.888 177.584 0.024 0.000 1.062 373 A CA -0.388 51.647 52.037 -0.004 0.000 0.666 373 A CB 1.771 20.766 19.000 -0.008 0.000 1.281 373 A HN -0.247 nan 8.150 nan 0.000 0.421 374 V N 1.831 121.768 119.914 0.039 0.000 2.488 374 V HA 0.593 4.713 4.120 0.001 0.000 0.293 374 V C -0.701 175.439 176.094 0.077 0.000 1.027 374 V CA -0.278 62.068 62.300 0.077 0.000 0.862 374 V CB 0.977 32.850 31.823 0.084 0.000 1.008 374 V HN 1.210 nan 8.190 nan 0.000 0.428 375 N N 4.804 123.571 118.700 0.113 0.000 2.708 375 N HA -0.197 4.544 4.740 0.001 0.000 0.255 375 N C 0.893 176.426 175.510 0.039 0.000 1.046 375 N CA 1.990 55.107 53.050 0.110 0.000 0.715 375 N CB -1.221 37.346 38.487 0.133 0.000 0.895 375 N HN 1.890 nan 8.380 nan 0.000 0.545 376 S N -4.554 111.144 115.700 -0.004 0.000 2.675 376 S HA -0.299 4.171 4.470 0.001 0.000 0.258 376 S C 0.173 174.769 174.600 -0.007 0.000 1.282 376 S CA 1.240 59.428 58.200 -0.021 0.000 1.471 376 S CB -1.584 61.602 63.200 -0.022 0.000 1.848 376 S HN 0.495 nan 8.310 nan 0.000 0.655 377 V N 2.656 122.575 119.914 0.007 0.000 2.427 377 V HA 0.384 4.504 4.120 0.001 0.000 0.268 377 V C 1.361 177.455 176.094 -0.000 0.000 1.046 377 V CA -0.193 62.110 62.300 0.005 0.000 0.970 377 V CB 0.321 32.151 31.823 0.012 0.000 1.001 377 V HN 0.694 nan 8.190 nan 0.000 0.476 378 C N 6.620 125.916 119.300 -0.007 0.000 2.632 378 C HA 0.339 4.800 4.460 0.001 0.000 0.415 378 C C 1.319 176.302 174.990 -0.013 0.000 1.332 378 C CA -0.296 58.715 59.018 -0.012 0.000 1.874 378 C CB -0.750 26.982 27.740 -0.014 0.000 2.596 378 C HN 0.921 nan 8.230 nan 0.000 0.590 379 L N 4.717 125.928 121.223 -0.020 0.000 2.857 379 L HA 0.245 4.585 4.340 0.001 0.000 0.249 379 L C 0.762 177.613 176.870 -0.032 0.000 1.172 379 L CA 0.199 55.024 54.840 -0.025 0.000 0.980 379 L CB -0.403 41.638 42.059 -0.029 0.000 1.299 379 L HN 0.734 nan 8.230 nan 0.000 0.535 380 E N 1.727 121.910 120.200 -0.028 0.000 2.290 380 E HA 0.064 4.414 4.350 0.001 0.000 0.277 380 E C -0.208 176.385 176.600 -0.011 0.000 1.035 380 E CA -0.251 56.133 56.400 -0.026 0.000 0.873 380 E CB 0.597 30.283 29.700 -0.023 0.000 1.029 380 E HN 0.055 nan 8.360 nan 0.000 0.419 381 E N -0.331 119.867 120.200 -0.004 0.000 2.252 381 E HA -0.177 4.173 4.350 0.001 0.000 0.218 381 E C -0.440 176.167 176.600 0.012 0.000 1.253 381 E CA 0.745 57.151 56.400 0.010 0.000 0.705 381 E CB -2.006 27.699 29.700 0.009 0.000 1.172 381 E HN 0.419 nan 8.360 nan 0.000 0.369 382 V N -2.255 117.667 119.914 0.013 0.000 2.864 382 V HA 0.785 4.906 4.120 0.001 0.000 0.314 382 V C 0.779 176.893 176.094 0.034 0.000 1.073 382 V CA -0.215 62.094 62.300 0.015 0.000 0.956 382 V CB 2.200 34.024 31.823 0.001 0.000 1.023 382 V HN 0.271 nan 8.190 nan 0.000 0.435 383 T N -0.380 114.198 114.554 0.040 0.000 2.913 383 T HA 0.232 4.582 4.350 0.001 0.000 0.297 383 T C 0.953 175.703 174.700 0.083 0.000 1.029 383 T CA 0.976 63.118 62.100 0.070 0.000 1.104 383 T CB 0.491 69.396 68.868 0.062 0.000 0.964 383 T HN 1.000 nan 8.240 nan 0.000 0.532 384 H N 1.468 120.557 119.070 0.030 0.000 2.255 384 H HA -0.220 4.336 4.556 0.000 0.000 0.290 384 H C 2.443 177.785 175.328 0.023 0.000 1.087 384 H CA 3.718 59.784 56.048 0.031 0.000 1.213 384 H CB -0.463 29.321 29.762 0.037 0.000 1.349 384 H HN 0.851 nan 8.280 nan 0.000 0.487 385 E N -0.132 120.138 120.200 0.116 0.000 2.097 385 E HA -0.259 4.091 4.350 0.001 0.000 0.196 385 E C 2.304 178.897 176.600 -0.012 0.000 1.000 385 E CA 2.053 58.480 56.400 0.046 0.000 0.804 385 E CB -1.343 28.400 29.700 0.071 0.000 0.740 385 E HN 0.874 nan 8.360 nan 0.000 0.454 386 E N 0.646 120.844 120.200 -0.002 0.000 2.160 386 E HA 0.040 4.390 4.350 0.001 0.000 0.195 386 E C 2.260 178.839 176.600 -0.035 0.000 0.991 386 E CA 1.855 58.248 56.400 -0.011 0.000 0.810 386 E CB -1.002 28.699 29.700 0.001 0.000 0.742 386 E HN 0.889 nan 8.360 nan 0.000 0.466 387 A N -0.136 122.642 122.820 -0.070 0.000 2.016 387 A HA 0.234 4.555 4.320 0.001 0.000 0.217 387 A C 2.584 180.097 177.584 -0.118 0.000 1.162 387 A CA 1.297 53.278 52.037 -0.093 0.000 0.662 387 A CB 0.035 18.961 19.000 -0.123 0.000 0.812 387 A HN 0.404 nan 8.150 nan 0.000 0.450 388 V N -0.868 118.952 119.914 -0.156 0.000 2.535 388 V HA -0.135 3.986 4.120 0.001 0.000 0.246 388 V C 2.664 178.718 176.094 -0.067 0.000 1.045 388 V CA 2.202 64.423 62.300 -0.132 0.000 1.058 388 V CB -0.753 30.987 31.823 -0.139 0.000 0.689 388 V HN 0.551 nan 8.190 nan 0.000 0.461 389 T N 0.788 115.314 114.554 -0.046 0.000 2.607 389 T HA -0.250 4.100 4.350 0.001 0.000 0.267 389 T C 2.084 176.771 174.700 -0.021 0.000 1.049 389 T CA 1.968 64.053 62.100 -0.025 0.000 1.162 389 T CB -0.494 68.365 68.868 -0.014 0.000 0.863 389 T HN 0.559 nan 8.240 nan 0.000 0.424 390 A N 0.757 123.565 122.820 -0.020 0.000 1.948 390 A HA -0.054 4.267 4.320 0.001 0.000 0.220 390 A C 2.164 179.749 177.584 0.001 0.000 1.177 390 A CA 1.495 53.528 52.037 -0.006 0.000 0.636 390 A CB -0.767 18.230 19.000 -0.005 0.000 0.815 390 A HN 0.513 nan 8.150 nan 0.000 0.449 391 L N -1.371 119.845 121.223 -0.012 0.000 2.558 391 L HA -0.004 4.336 4.340 0.001 0.000 0.225 391 L C 2.286 179.136 176.870 -0.034 0.000 1.128 391 L CA 0.552 55.387 54.840 -0.009 0.000 0.868 391 L CB 0.186 42.237 42.059 -0.014 0.000 1.006 391 L HN 0.171 nan 8.230 nan 0.000 0.454 392 K N -1.208 119.171 120.400 -0.034 0.000 2.334 392 K HA 0.173 4.494 4.320 0.001 0.000 0.195 392 K C 0.695 177.283 176.600 -0.020 0.000 1.045 392 K CA 0.186 56.451 56.287 -0.037 0.000 1.004 392 K CB -0.135 32.342 32.500 -0.038 0.000 0.837 392 K HN 0.326 nan 8.250 nan 0.000 0.510 393 N N 2.167 120.863 118.700 -0.008 0.000 2.802 393 N HA 0.036 4.776 4.740 0.001 0.000 0.288 393 N C -0.124 175.395 175.510 0.016 0.000 1.268 393 N CA 0.117 53.169 53.050 0.003 0.000 1.035 393 N CB 0.293 38.784 38.487 0.006 0.000 1.353 393 N HN 0.519 nan 8.380 nan 0.000 0.522 394 T N -3.296 111.266 114.554 0.015 0.000 2.950 394 T HA 0.568 4.918 4.350 0.001 0.000 0.288 394 T C 0.747 175.463 174.700 0.027 0.000 1.035 394 T CA -0.683 61.438 62.100 0.034 0.000 1.028 394 T CB 1.558 70.451 68.868 0.042 0.000 1.109 394 T HN -0.002 nan 8.240 nan 0.000 0.514 395 S N 0.675 116.408 115.700 0.054 0.000 2.602 395 S HA 0.120 4.590 4.470 0.001 0.000 0.257 395 S C 0.810 175.394 174.600 -0.026 0.000 1.250 395 S CA -0.686 57.541 58.200 0.044 0.000 0.986 395 S CB -0.026 63.262 63.200 0.147 0.000 1.040 395 S HN 0.820 nan 8.310 nan 0.000 0.562 396 D N -0.338 119.981 120.400 -0.136 0.000 2.355 396 D HA 0.076 4.716 4.640 0.001 0.000 0.218 396 D C -0.481 175.617 176.300 -0.336 0.000 1.004 396 D CA 0.679 54.519 54.000 -0.266 0.000 0.880 396 D CB -0.109 40.457 40.800 -0.390 0.000 0.911 396 D HN 0.242 nan 8.370 nan 0.000 0.528 397 F N 1.222 121.155 119.950 -0.028 0.000 2.411 397 F HA 0.252 4.780 4.527 0.000 0.000 0.355 397 F C 0.330 176.101 175.800 -0.049 0.000 1.117 397 F CA -0.691 57.273 58.000 -0.059 0.000 1.139 397 F CB 1.442 40.405 39.000 -0.063 0.000 1.120 397 F HN -0.381 nan 8.300 nan 0.000 0.493 398 V N 4.760 124.726 119.914 0.086 0.000 2.447 398 V HA 0.278 4.398 4.120 0.001 0.000 0.292 398 V C -0.889 175.219 176.094 0.024 0.000 1.021 398 V CA -1.184 61.162 62.300 0.076 0.000 0.850 398 V CB 1.042 32.920 31.823 0.091 0.000 1.005 398 V HN 0.511 nan 8.190 nan 0.000 0.426 399 Y N 5.240 125.590 120.300 0.084 0.000 2.327 399 Y HA 0.654 5.204 4.550 0.000 0.000 0.336 399 Y C 0.079 176.004 175.900 0.041 0.000 1.035 399 Y CA -0.408 57.724 58.100 0.053 0.000 1.165 399 Y CB 1.404 39.884 38.460 0.034 0.000 1.181 399 Y HN 0.471 nan 8.280 nan 0.000 0.494 400 L N 4.699 126.036 121.223 0.189 0.000 2.376 400 L HA 0.445 4.785 4.340 0.001 0.000 0.275 400 L C -0.551 176.357 176.870 0.063 0.000 0.987 400 L CA -0.896 54.002 54.840 0.097 0.000 0.828 400 L CB 1.839 43.919 42.059 0.036 0.000 1.249 400 L HN 0.460 nan 8.230 nan 0.000 0.409 401 K N 3.495 123.916 120.400 0.035 0.000 2.285 401 K HA 0.536 4.856 4.320 0.001 0.000 0.286 401 K C -0.452 176.133 176.600 -0.025 0.000 1.072 401 K CA -0.501 55.789 56.287 0.005 0.000 0.913 401 K CB 1.082 33.578 32.500 -0.007 0.000 1.067 401 K HN 0.487 nan 8.250 nan 0.000 0.479 402 V N 0.504 120.397 119.914 -0.035 0.000 3.177 402 V HA 0.933 5.054 4.120 0.001 0.000 0.319 402 V C -0.822 175.244 176.094 -0.046 0.000 1.125 402 V CA -0.946 61.318 62.300 -0.060 0.000 1.029 402 V CB 1.629 33.404 31.823 -0.081 0.000 1.119 402 V HN 0.774 nan 8.190 nan 0.000 0.452 403 A N 1.001 123.790 122.820 -0.051 0.000 2.359 403 A HA 0.915 5.235 4.320 0.001 0.000 0.303 403 A C -0.183 177.394 177.584 -0.012 0.000 1.066 403 A CA -0.208 51.812 52.037 -0.029 0.000 0.730 403 A CB 1.258 20.239 19.000 -0.031 0.000 1.211 403 A HN 1.780 nan 8.150 nan 0.000 0.439 404 K N 3.364 123.764 120.400 0.000 0.000 2.265 404 K HA 0.813 5.133 4.320 0.001 0.000 0.267 404 K C -2.841 173.775 176.600 0.026 0.000 0.994 404 K CA -1.517 54.779 56.287 0.014 0.000 0.860 404 K CB 0.650 nan 32.500 nan 0.000 1.099 404 K HN 0.703 nan 8.250 nan 0.000 0.448 405 P HA 0.000 nan 4.420 nan 0.000 0.216 405 P CA 0.000 63.125 63.100 0.042 0.000 0.800 405 P CB 0.000 31.738 31.700 0.063 0.000 0.726