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 1y8x_1_B DATA FIRST_RESID 349 DATA SEQUENCE LPQNIQFSPS AKLQEVLDYL TNSASLQXKS PAITATLEGK NRTLYXQSVT DATA SEQUENCE SIEERTRPNL SKTLKELGLV DGQELAVADV TTPQTVLFKL HF 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 349 L HA 0.000 nan 4.340 nan 0.000 0.249 349 L C 0.000 176.898 176.870 0.046 0.000 1.165 349 L CA 0.000 54.861 54.840 0.035 0.000 0.813 349 L CB 0.000 42.088 42.059 0.048 0.000 0.961 350 P HA 0.028 nan 4.420 nan 0.000 0.267 350 P C -1.025 176.388 177.300 0.189 0.000 1.205 350 P CA -0.168 62.991 63.100 0.099 0.000 0.765 350 P CB 1.024 32.787 31.700 0.105 0.000 0.828 351 Q N 3.289 123.256 119.800 0.279 0.000 2.286 351 Q HA 0.039 4.378 4.340 -0.002 0.000 0.265 351 Q C -0.162 176.100 176.000 0.436 0.000 1.080 351 Q CA -0.215 55.818 55.803 0.383 0.000 0.906 351 Q CB 0.169 29.224 28.738 0.528 0.000 1.227 351 Q HN 0.365 nan 8.270 nan 0.000 0.409 352 N N 5.437 124.314 118.700 0.296 0.000 2.429 352 N HA 0.018 4.757 4.740 -0.002 0.000 0.271 352 N C -0.428 175.210 175.510 0.214 0.000 1.272 352 N CA 0.476 53.725 53.050 0.332 0.000 0.921 352 N CB 0.429 39.128 38.487 0.353 0.000 1.128 352 N HN 0.466 nan 8.380 nan 0.000 0.481 353 I N 2.424 123.065 120.570 0.119 0.000 2.377 353 I HA 0.176 4.345 4.170 -0.002 0.000 0.293 353 I C 0.344 176.469 176.117 0.013 0.000 0.987 353 I CA -0.565 60.663 61.300 -0.119 0.000 1.185 353 I CB 1.573 39.357 38.000 -0.360 0.000 1.341 353 I HN 0.268 nan 8.210 nan 0.000 0.455 354 Q N 6.461 126.155 119.800 -0.176 0.000 2.341 354 Q HA 0.601 4.940 4.340 -0.002 0.000 0.268 354 Q C -1.531 174.278 176.000 -0.320 0.000 1.013 354 Q CA -0.467 55.287 55.803 -0.083 0.000 0.798 354 Q CB 2.227 30.920 28.738 -0.075 0.000 1.253 354 Q HN 0.344 nan 8.270 nan 0.000 0.457 355 F N 0.595 120.507 119.950 -0.064 0.000 2.593 355 F HA 0.364 4.891 4.527 -0.002 0.000 0.320 355 F C 0.404 176.193 175.800 -0.019 0.000 1.060 355 F CA -0.872 57.083 58.000 -0.075 0.000 0.940 355 F CB 2.115 41.053 39.000 -0.104 0.000 1.268 355 F HN 0.470 nan 8.300 nan 0.000 0.475 356 S N 1.079 116.894 115.700 0.192 0.000 2.537 356 S HA 0.334 4.803 4.470 -0.002 0.000 0.275 356 S C -2.233 172.429 174.600 0.103 0.000 1.272 356 S CA -1.184 57.087 58.200 0.118 0.000 1.050 356 S CB 1.469 64.714 63.200 0.075 0.000 0.961 356 S HN 0.364 nan 8.310 nan 0.000 0.496 357 P HA -0.197 nan 4.420 nan 0.000 0.218 357 P C 1.531 178.845 177.300 0.022 0.000 1.147 357 P CA 1.723 64.850 63.100 0.044 0.000 0.827 357 P CB -0.114 31.616 31.700 0.050 0.000 0.778 358 S N -1.620 114.098 115.700 0.030 0.000 2.436 358 S HA 0.158 4.627 4.470 -0.002 0.000 0.228 358 S C 1.227 175.832 174.600 0.008 0.000 1.014 358 S CA 0.227 58.437 58.200 0.016 0.000 0.950 358 S CB -1.089 62.123 63.200 0.020 0.000 0.784 358 S HN 0.191 nan 8.310 nan 0.000 0.504 359 A N 2.112 124.946 122.820 0.024 0.000 2.614 359 A HA 0.217 4.536 4.320 -0.002 0.000 0.231 359 A C 0.479 178.035 177.584 -0.047 0.000 1.076 359 A CA 0.337 52.382 52.037 0.013 0.000 0.767 359 A CB 0.027 19.062 19.000 0.059 0.000 1.012 359 A HN 0.556 nan 8.150 nan 0.000 0.512 360 K N 0.192 120.556 120.400 -0.061 0.000 2.245 360 K HA 0.470 4.789 4.320 -0.002 0.000 0.234 360 K C 1.062 177.578 176.600 -0.139 0.000 1.021 360 K CA -0.847 55.390 56.287 -0.084 0.000 0.898 360 K CB 1.068 33.531 32.500 -0.061 0.000 1.163 360 K HN 0.620 nan 8.250 nan 0.000 0.459 361 L N 1.236 122.377 121.223 -0.136 0.000 1.994 361 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 361 L C 2.376 179.151 176.870 -0.159 0.000 1.071 361 L CA 1.408 56.151 54.840 -0.161 0.000 0.745 361 L CB -0.229 41.747 42.059 -0.139 0.000 0.892 361 L HN 0.614 nan 8.230 nan 0.000 0.431 362 Q N -0.197 119.517 119.800 -0.144 0.000 2.224 362 Q HA -0.352 3.987 4.340 -0.002 0.000 0.213 362 Q C 1.913 177.875 176.000 -0.062 0.000 0.998 362 Q CA 2.290 58.023 55.803 -0.117 0.000 0.895 362 Q CB -0.313 28.369 28.738 -0.093 0.000 0.926 362 Q HN 0.559 nan 8.270 nan 0.000 0.417 363 E N -0.530 119.632 120.200 -0.062 0.000 2.058 363 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 363 E C 1.996 178.600 176.600 0.007 0.000 0.997 363 E CA 1.568 57.972 56.400 0.007 0.000 0.801 363 E CB 0.155 29.861 29.700 0.009 0.000 0.746 363 E HN 0.169 nan 8.360 nan 0.000 0.450 364 V N 0.837 120.590 119.914 -0.268 0.000 2.427 364 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 364 V C 2.336 178.455 176.094 0.042 0.000 1.051 364 V CA 1.281 63.395 62.300 -0.309 0.000 1.048 364 V CB -0.437 31.075 31.823 -0.519 0.000 0.666 364 V HN 0.318 nan 8.190 nan 0.000 0.456 365 L N 0.457 121.683 121.223 0.004 0.000 2.083 365 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 365 L C 2.070 178.993 176.870 0.088 0.000 1.083 365 L CA 1.965 56.838 54.840 0.056 0.000 0.752 365 L CB -0.795 41.267 42.059 0.005 0.000 0.899 365 L HN 0.308 nan 8.230 nan 0.000 0.433 366 D N -1.779 118.676 120.400 0.091 0.000 2.144 366 D HA -0.239 4.400 4.640 -0.002 0.000 0.200 366 D C 1.954 178.348 176.300 0.157 0.000 0.978 366 D CA 1.318 55.380 54.000 0.104 0.000 0.833 366 D CB -0.279 40.577 40.800 0.093 0.000 0.961 366 D HN 0.459 nan 8.370 nan 0.000 0.470 367 Y N 1.800 122.178 120.300 0.130 0.000 2.145 367 Y HA -0.161 4.388 4.550 -0.002 0.000 0.286 367 Y C 2.111 178.080 175.900 0.116 0.000 1.145 367 Y CA 1.323 59.511 58.100 0.147 0.000 1.148 367 Y CB -0.506 38.130 38.460 0.293 0.000 0.981 367 Y HN -0.106 nan 8.280 nan 0.000 0.507 368 L N -0.834 120.409 121.223 0.034 0.000 2.141 368 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 368 L C 2.150 178.997 176.870 -0.039 0.000 1.094 368 L CA 1.745 56.565 54.840 -0.033 0.000 0.763 368 L CB -0.819 41.329 42.059 0.147 0.000 0.908 368 L HN 0.200 nan 8.230 nan 0.000 0.437 369 T N -0.902 113.654 114.554 0.004 0.000 3.043 369 T HA 0.005 4.354 4.350 -0.002 0.000 0.263 369 T C 1.436 176.127 174.700 -0.015 0.000 1.094 369 T CA 0.809 62.913 62.100 0.007 0.000 1.127 369 T CB -0.024 68.863 68.868 0.031 0.000 0.905 369 T HN 0.330 nan 8.240 nan 0.000 0.490 370 N N 0.539 119.218 118.700 -0.034 0.000 2.257 370 N HA 0.111 4.850 4.740 -0.002 0.000 0.200 370 N C 0.573 176.043 175.510 -0.068 0.000 1.163 370 N CA 0.027 53.058 53.050 -0.031 0.000 0.891 370 N CB 0.305 38.795 38.487 0.006 0.000 1.067 370 N HN 0.203 nan 8.380 nan 0.000 0.497 371 S N 0.870 116.469 115.700 -0.169 0.000 2.544 371 S HA 0.195 4.664 4.470 -0.002 0.000 0.290 371 S C 1.318 175.859 174.600 -0.098 0.000 1.276 371 S CA -0.128 57.955 58.200 -0.196 0.000 1.075 371 S CB 0.748 63.657 63.200 -0.485 0.000 0.849 371 S HN 0.346 nan 8.310 nan 0.000 0.494 372 A N 4.262 127.053 122.820 -0.048 0.000 2.168 372 A HA 0.083 4.403 4.320 -0.002 0.000 0.215 372 A C 1.919 179.493 177.584 -0.016 0.000 1.152 372 A CA 1.134 53.158 52.037 -0.023 0.000 0.716 372 A CB -0.381 18.615 19.000 -0.007 0.000 0.794 372 A HN 0.873 nan 8.150 nan 0.000 0.465 373 S N -1.084 114.604 115.700 -0.020 0.000 2.575 373 S HA 0.446 4.915 4.470 -0.002 0.000 0.215 373 S C 0.889 175.487 174.600 -0.003 0.000 0.966 373 S CA 0.379 58.581 58.200 0.004 0.000 0.911 373 S CB -0.049 63.172 63.200 0.036 0.000 0.780 373 S HN 0.473 nan 8.310 nan 0.000 0.514 374 L N -0.411 120.787 121.223 -0.041 0.000 3.189 374 L HA 0.227 4.566 4.340 -0.002 0.000 0.167 374 L C -0.186 176.661 176.870 -0.037 0.000 1.284 374 L CA -0.692 54.129 54.840 -0.033 0.000 0.916 374 L CB -0.826 41.202 42.059 -0.053 0.000 1.792 374 L HN 0.239 nan 8.230 nan 0.000 0.559 378 S N 2.741 118.459 115.700 0.029 0.000 2.383 378 S HA 0.490 4.959 4.470 -0.002 0.000 0.196 378 S C -2.906 171.717 174.600 0.039 0.000 1.364 378 S CA -1.232 56.993 58.200 0.041 0.000 1.212 378 S CB 1.221 64.437 63.200 0.027 0.000 1.171 378 S HN 0.287 nan 8.310 nan 0.000 0.456 379 P HA 0.408 nan 4.420 nan 0.000 0.275 379 P C -0.990 176.348 177.300 0.062 0.000 1.227 379 P CA -0.391 62.747 63.100 0.062 0.000 0.781 379 P CB 1.136 32.890 31.700 0.090 0.000 0.906 380 A N 4.480 127.320 122.820 0.033 0.000 2.271 380 A HA 0.630 4.949 4.320 -0.002 0.000 0.317 380 A C -0.097 177.509 177.584 0.038 0.000 1.245 380 A CA -0.818 51.225 52.037 0.010 0.000 0.857 380 A CB 0.143 19.129 19.000 -0.024 0.000 1.175 380 A HN 0.499 nan 8.150 nan 0.000 0.512 381 I N 2.672 123.277 120.570 0.059 0.000 2.433 381 I HA 0.527 4.696 4.170 -0.002 0.000 0.292 381 I C 0.485 176.628 176.117 0.043 0.000 1.001 381 I CA -0.302 61.038 61.300 0.066 0.000 1.119 381 I CB 2.425 40.480 38.000 0.092 0.000 1.289 381 I HN 0.791 nan 8.210 nan 0.000 0.438 382 T N 2.420 116.993 114.554 0.031 0.000 2.864 382 T HA 0.963 5.312 4.350 -0.002 0.000 0.289 382 T C -0.748 173.960 174.700 0.013 0.000 1.082 382 T CA -0.857 61.253 62.100 0.016 0.000 1.009 382 T CB 2.420 71.291 68.868 0.005 0.000 1.234 382 T HN 0.854 nan 8.240 nan 0.000 0.526 383 A N 0.381 123.202 122.820 0.003 0.000 2.597 383 A HA 0.677 4.996 4.320 -0.002 0.000 0.292 383 A C -0.560 177.019 177.584 -0.009 0.000 1.057 383 A CA -0.970 51.064 52.037 -0.004 0.000 0.674 383 A CB 0.977 19.970 19.000 -0.012 0.000 1.278 383 A HN 0.922 nan 8.150 nan 0.000 0.416 384 T N 2.096 116.643 114.554 -0.012 0.000 2.728 384 T HA 0.557 4.906 4.350 -0.002 0.000 0.296 384 T C -0.424 174.267 174.700 -0.015 0.000 0.940 384 T CA 0.087 62.179 62.100 -0.012 0.000 1.013 384 T CB -0.156 68.706 68.868 -0.011 0.000 0.912 384 T HN 0.407 nan 8.240 nan 0.000 0.484 385 L N 3.415 124.630 121.223 -0.013 0.000 2.319 385 L HA 0.416 4.755 4.340 -0.002 0.000 0.281 385 L C 0.460 177.324 176.870 -0.011 0.000 1.005 385 L CA -0.688 54.144 54.840 -0.014 0.000 0.828 385 L CB 1.081 43.131 42.059 -0.014 0.000 1.227 385 L HN 0.787 nan 8.230 nan 0.000 0.415 386 E N 2.556 122.750 120.200 -0.010 0.000 2.320 386 E HA -0.255 4.094 4.350 -0.002 0.000 0.234 386 E C 1.038 177.634 176.600 -0.006 0.000 1.183 386 E CA 0.486 56.882 56.400 -0.007 0.000 0.713 386 E CB -1.194 28.502 29.700 -0.006 0.000 1.226 386 E HN 1.185 nan 8.360 nan 0.000 0.382 387 G N 0.004 108.800 108.800 -0.006 0.000 2.189 387 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.267 387 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.267 387 G C 0.190 175.087 174.900 -0.005 0.000 0.975 387 G CA 1.259 46.356 45.100 -0.005 0.000 0.644 387 G HN 0.391 nan 8.290 nan 0.000 0.537 388 K N -0.051 120.346 120.400 -0.006 0.000 2.350 388 K HA 0.514 4.833 4.320 -0.002 0.000 0.241 388 K C -0.474 176.122 176.600 -0.007 0.000 0.994 388 K CA -1.087 55.196 56.287 -0.006 0.000 0.839 388 K CB 1.219 33.716 32.500 -0.005 0.000 1.244 388 K HN 0.092 nan 8.250 nan 0.000 0.443 389 N N 1.651 120.348 118.700 -0.007 0.000 2.499 389 N HA 0.174 4.913 4.740 -0.002 0.000 0.281 389 N C -0.778 174.728 175.510 -0.006 0.000 1.098 389 N CA -0.384 52.662 53.050 -0.007 0.000 0.979 389 N CB 1.161 39.643 38.487 -0.007 0.000 1.121 389 N HN 0.293 nan 8.380 nan 0.000 0.466 390 R N 0.911 121.407 120.500 -0.005 0.000 2.409 390 R HA 0.225 4.564 4.340 -0.002 0.000 0.313 390 R C -1.036 175.265 176.300 0.001 0.000 0.953 390 R CA -0.409 55.689 56.100 -0.003 0.000 0.849 390 R CB 0.795 31.093 30.300 -0.004 0.000 1.171 390 R HN 0.366 nan 8.270 nan 0.000 0.458 391 T N 6.305 120.860 114.554 0.001 0.000 2.738 391 T HA 0.173 4.522 4.350 -0.002 0.000 0.294 391 T C 1.485 176.199 174.700 0.023 0.000 0.914 391 T CA -0.235 61.867 62.100 0.003 0.000 1.052 391 T CB 0.358 69.218 68.868 -0.013 0.000 0.897 391 T HN 0.475 nan 8.240 nan 0.000 0.522 392 L N 2.812 124.059 121.223 0.039 0.000 2.005 392 L HA 0.122 4.461 4.340 -0.002 0.000 0.207 392 L C 0.621 177.590 176.870 0.165 0.000 1.072 392 L CA 1.285 56.167 54.840 0.071 0.000 0.744 392 L CB -0.128 41.962 42.059 0.052 0.000 0.895 392 L HN 0.582 nan 8.230 nan 0.000 0.433 396 S N -0.241 115.398 115.700 -0.101 0.000 2.380 396 S HA -0.083 4.386 4.470 -0.002 0.000 0.229 396 S C 0.810 175.372 174.600 -0.063 0.000 1.043 396 S CA 1.309 59.472 58.200 -0.062 0.000 1.038 396 S CB -0.367 62.803 63.200 -0.050 0.000 0.872 396 S HN 0.170 nan 8.310 nan 0.000 0.456 397 V N 3.107 122.969 119.914 -0.087 0.000 2.328 397 V HA 0.284 4.403 4.120 -0.002 0.000 0.278 397 V C 1.638 177.686 176.094 -0.075 0.000 1.021 397 V CA -0.043 62.215 62.300 -0.069 0.000 0.838 397 V CB 0.758 32.542 31.823 -0.065 0.000 0.999 397 V HN 0.666 nan 8.190 nan 0.000 0.447 398 T N 0.843 115.368 114.554 -0.049 0.000 2.720 398 T HA -0.237 4.112 4.350 -0.002 0.000 0.268 398 T C 2.091 176.769 174.700 -0.035 0.000 1.037 398 T CA 1.870 63.947 62.100 -0.038 0.000 1.144 398 T CB -0.228 68.628 68.868 -0.019 0.000 0.864 398 T HN 0.577 nan 8.240 nan 0.000 0.444 399 S N 0.901 116.581 115.700 -0.033 0.000 2.392 399 S HA -0.087 4.382 4.470 -0.002 0.000 0.232 399 S C 1.932 176.511 174.600 -0.034 0.000 1.041 399 S CA 1.403 59.587 58.200 -0.027 0.000 1.026 399 S CB -0.615 62.570 63.200 -0.025 0.000 0.845 399 S HN 0.631 nan 8.310 nan 0.000 0.465 400 I N 0.813 121.350 120.570 -0.056 0.000 2.429 400 I HA -0.030 4.139 4.170 -0.002 0.000 0.247 400 I C 2.517 178.576 176.117 -0.097 0.000 1.099 400 I CA 1.133 62.390 61.300 -0.073 0.000 1.422 400 I CB -0.468 37.474 38.000 -0.096 0.000 1.112 400 I HN 0.390 nan 8.210 nan 0.000 0.430 401 E N 1.933 122.048 120.200 -0.141 0.000 2.118 401 E HA -0.286 4.063 4.350 -0.002 0.000 0.195 401 E C 1.760 178.367 176.600 0.011 0.000 0.992 401 E CA 1.770 58.070 56.400 -0.166 0.000 0.804 401 E CB -0.447 29.161 29.700 -0.154 0.000 0.741 401 E HN 0.439 nan 8.360 nan 0.000 0.458 402 E N -0.094 120.110 120.200 0.007 0.000 2.160 402 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 402 E C 1.923 178.547 176.600 0.040 0.000 0.991 402 E CA 1.135 57.553 56.400 0.032 0.000 0.810 402 E CB -0.031 29.677 29.700 0.014 0.000 0.742 402 E HN 0.297 nan 8.360 nan 0.000 0.466 403 R N -0.473 120.043 120.500 0.027 0.000 2.362 403 R HA 0.048 4.387 4.340 -0.002 0.000 0.227 403 R C 1.366 177.699 176.300 0.054 0.000 0.905 403 R CA 0.882 57.000 56.100 0.031 0.000 1.067 403 R CB 0.583 30.890 30.300 0.012 0.000 1.078 403 R HN 0.117 nan 8.270 nan 0.000 0.516 404 T N -2.996 111.615 114.554 0.094 0.000 3.040 404 T HA 0.155 4.504 4.350 -0.002 0.000 0.266 404 T C 1.563 176.457 174.700 0.324 0.000 1.005 404 T CA -0.450 61.754 62.100 0.174 0.000 0.906 404 T CB 0.400 69.354 68.868 0.144 0.000 1.082 404 T HN 0.013 nan 8.240 nan 0.000 0.531 405 R N 1.866 122.533 120.500 0.278 0.000 2.081 405 R HA 0.016 4.355 4.340 -0.002 0.000 0.235 405 R C -0.927 175.387 176.300 0.022 0.000 1.131 405 R CA 1.228 57.442 56.100 0.189 0.000 0.960 405 R CB -1.096 29.296 30.300 0.153 0.000 0.856 405 R HN 0.290 nan 8.270 nan 0.000 0.436 406 P HA -0.118 nan 4.420 nan 0.000 0.218 406 P C 0.269 177.557 177.300 -0.020 0.000 1.146 406 P CA 1.201 64.301 63.100 0.001 0.000 0.813 406 P CB -0.123 31.585 31.700 0.013 0.000 0.778 407 N N -0.640 118.057 118.700 -0.006 0.000 2.188 407 N HA -0.088 4.651 4.740 -0.002 0.000 0.184 407 N C 1.738 177.197 175.510 -0.085 0.000 1.018 407 N CA 1.023 54.058 53.050 -0.024 0.000 0.858 407 N CB -0.806 37.693 38.487 0.021 0.000 0.989 407 N HN 0.229 nan 8.380 nan 0.000 0.426 408 L N 0.356 121.479 121.223 -0.166 0.000 2.043 408 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 408 L C 2.422 179.208 176.870 -0.141 0.000 1.075 408 L CA 1.144 55.844 54.840 -0.234 0.000 0.752 408 L CB -0.510 41.320 42.059 -0.381 0.000 0.891 408 L HN 0.152 nan 8.230 nan 0.000 0.432 409 S N -1.145 114.493 115.700 -0.104 0.000 2.489 409 S HA -0.007 4.462 4.470 -0.002 0.000 0.228 409 S C 1.074 175.643 174.600 -0.052 0.000 0.995 409 S CA 0.244 58.404 58.200 -0.068 0.000 0.934 409 S CB 0.043 63.213 63.200 -0.051 0.000 0.771 409 S HN 0.079 nan 8.310 nan 0.000 0.522 410 K N 2.635 123.004 120.400 -0.053 0.000 2.138 410 K HA 0.189 4.508 4.320 -0.002 0.000 0.251 410 K C 0.634 177.206 176.600 -0.047 0.000 1.015 410 K CA -0.023 56.240 56.287 -0.041 0.000 0.917 410 K CB 0.539 33.019 32.500 -0.033 0.000 1.021 410 K HN 0.439 nan 8.250 nan 0.000 0.485 411 T N -1.297 113.235 114.554 -0.037 0.000 2.860 411 T HA 0.079 4.428 4.350 -0.002 0.000 0.299 411 T C 1.404 176.075 174.700 -0.048 0.000 1.045 411 T CA -0.579 61.498 62.100 -0.037 0.000 1.071 411 T CB 0.583 69.436 68.868 -0.024 0.000 0.985 411 T HN 0.369 nan 8.240 nan 0.000 0.537 412 L N 1.341 122.530 121.223 -0.057 0.000 2.046 412 L HA 0.156 4.495 4.340 -0.002 0.000 0.208 412 L C 2.601 179.437 176.870 -0.056 0.000 1.077 412 L CA 1.834 56.629 54.840 -0.075 0.000 0.747 412 L CB -0.648 41.357 42.059 -0.091 0.000 0.896 412 L HN 0.866 nan 8.230 nan 0.000 0.432 413 K N -0.747 119.631 120.400 -0.037 0.000 2.400 413 K HA -0.112 4.207 4.320 -0.002 0.000 0.194 413 K C 1.744 178.330 176.600 -0.024 0.000 1.033 413 K CA 0.427 56.697 56.287 -0.030 0.000 1.021 413 K CB 0.128 32.618 32.500 -0.016 0.000 0.808 413 K HN 0.402 nan 8.250 nan 0.000 0.505 414 E N 0.544 120.729 120.200 -0.024 0.000 2.516 414 E HA -0.081 4.268 4.350 -0.002 0.000 0.199 414 E C 0.734 177.322 176.600 -0.021 0.000 1.069 414 E CA 0.274 56.663 56.400 -0.019 0.000 0.876 414 E CB 0.157 29.846 29.700 -0.018 0.000 0.843 414 E HN 0.321 nan 8.360 nan 0.000 0.530 415 L N -0.600 120.606 121.223 -0.028 0.000 2.653 415 L HA 0.291 4.630 4.340 -0.002 0.000 0.231 415 L C 1.420 178.273 176.870 -0.027 0.000 1.153 415 L CA 0.255 55.078 54.840 -0.028 0.000 0.933 415 L CB 0.228 42.264 42.059 -0.038 0.000 1.175 415 L HN 0.299 nan 8.230 nan 0.000 0.473 416 G N 0.972 109.757 108.800 -0.025 0.000 2.205 416 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.269 416 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.269 416 G C 0.176 175.056 174.900 -0.034 0.000 0.977 416 G CA 0.234 45.320 45.100 -0.024 0.000 0.652 416 G HN 0.250 nan 8.290 nan 0.000 0.539 417 L N 1.450 122.647 121.223 -0.044 0.000 2.433 417 L HA 0.548 4.887 4.340 -0.002 0.000 0.275 417 L C 0.678 177.503 176.870 -0.075 0.000 1.128 417 L CA -0.134 54.668 54.840 -0.062 0.000 0.875 417 L CB 1.043 43.059 42.059 -0.072 0.000 1.171 417 L HN 0.613 nan 8.230 nan 0.000 0.463 418 V N 1.576 121.436 119.914 -0.091 0.000 2.864 418 V HA 0.623 4.742 4.120 -0.002 0.000 0.314 418 V C -0.357 175.611 176.094 -0.210 0.000 1.073 418 V CA -1.127 61.105 62.300 -0.113 0.000 0.956 418 V CB 1.773 33.557 31.823 -0.065 0.000 1.023 418 V HN 0.636 nan 8.190 nan 0.000 0.435 419 D N 1.727 121.916 120.400 -0.351 0.000 2.382 419 D HA 0.422 5.061 4.640 -0.002 0.000 0.240 419 D C 1.262 177.139 176.300 -0.705 0.000 1.146 419 D CA 1.232 54.776 54.000 -0.760 0.000 0.897 419 D CB 1.207 41.075 40.800 -1.554 0.000 1.197 419 D HN 1.516 nan 8.370 nan 0.000 0.432 420 G N 1.105 109.448 108.800 -0.762 0.000 2.195 420 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.246 420 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.246 420 G C 0.299 175.075 174.900 -0.207 0.000 0.984 420 G CA 0.474 45.365 45.100 -0.348 0.000 0.633 420 G HN 0.721 nan 8.290 nan 0.000 0.525 421 Q N 1.289 120.958 119.800 -0.219 0.000 2.296 421 Q HA 0.480 4.819 4.340 -0.002 0.000 0.263 421 Q C -0.106 175.841 176.000 -0.089 0.000 1.026 421 Q CA -0.273 55.457 55.803 -0.122 0.000 0.912 421 Q CB 0.377 29.050 28.738 -0.109 0.000 1.198 421 Q HN 0.551 nan 8.270 nan 0.000 0.407 422 E N 4.080 124.254 120.200 -0.042 0.000 2.415 422 E HA 0.050 4.399 4.350 -0.002 0.000 0.260 422 E C -0.430 176.181 176.600 0.019 0.000 1.016 422 E CA 0.063 56.463 56.400 0.001 0.000 0.924 422 E CB 0.576 30.282 29.700 0.010 0.000 0.961 422 E HN 0.551 nan 8.360 nan 0.000 0.459 423 L N 1.992 123.257 121.223 0.069 0.000 2.375 423 L HA 0.431 4.770 4.340 -0.002 0.000 0.271 423 L C 0.181 177.097 176.870 0.077 0.000 1.107 423 L CA -0.725 54.165 54.840 0.083 0.000 0.806 423 L CB 1.096 43.244 42.059 0.148 0.000 1.146 423 L HN 0.557 nan 8.230 nan 0.000 0.447 424 A N 3.083 125.932 122.820 0.048 0.000 2.273 424 A HA 0.653 4.972 4.320 -0.002 0.000 0.315 424 A C -0.641 176.960 177.584 0.028 0.000 1.256 424 A CA -0.509 51.538 52.037 0.017 0.000 0.851 424 A CB 0.976 19.978 19.000 0.004 0.000 1.172 424 A HN 0.480 nan 8.150 nan 0.000 0.508 425 V N 0.074 119.991 119.914 0.005 0.000 2.540 425 V HA 0.943 5.062 4.120 -0.002 0.000 0.302 425 V C -0.059 176.023 176.094 -0.019 0.000 1.035 425 V CA -0.459 61.855 62.300 0.023 0.000 0.873 425 V CB 1.022 32.896 31.823 0.085 0.000 0.992 425 V HN 1.525 nan 8.190 nan 0.000 0.428 426 A N 3.462 126.280 122.820 -0.004 0.000 2.371 426 A HA 0.904 5.223 4.320 -0.002 0.000 0.311 426 A C -0.857 176.724 177.584 -0.004 0.000 1.068 426 A CA -0.367 51.661 52.037 -0.016 0.000 0.744 426 A CB 1.656 20.645 19.000 -0.018 0.000 1.239 426 A HN 1.090 nan 8.150 nan 0.000 0.435 427 D N 1.236 121.630 120.400 -0.009 0.000 2.639 427 D HA 0.219 4.858 4.640 -0.002 0.000 0.271 427 D C 0.577 176.872 176.300 -0.008 0.000 1.254 427 D CA -0.420 53.579 54.000 -0.002 0.000 0.810 427 D CB 2.077 42.883 40.800 0.010 0.000 1.351 427 D HN 0.189 nan 8.370 nan 0.000 0.427 428 V N 1.210 121.121 119.914 -0.005 0.000 2.469 428 V HA -0.187 3.932 4.120 -0.002 0.000 0.251 428 V C 2.350 178.440 176.094 -0.008 0.000 1.064 428 V CA 2.258 64.554 62.300 -0.007 0.000 1.066 428 V CB -0.724 31.097 31.823 -0.004 0.000 0.667 428 V HN 0.643 nan 8.190 nan 0.000 0.461 429 T N -0.011 114.539 114.554 -0.007 0.000 2.881 429 T HA -0.090 4.259 4.350 -0.002 0.000 0.270 429 T C 1.046 175.736 174.700 -0.016 0.000 1.068 429 T CA 1.491 63.586 62.100 -0.009 0.000 1.131 429 T CB -0.334 68.531 68.868 -0.005 0.000 0.871 429 T HN 0.743 nan 8.240 nan 0.000 0.479 430 T N 0.320 114.861 114.554 -0.022 0.000 2.744 430 T HA 0.363 4.712 4.350 -0.002 0.000 0.291 430 T C -2.083 172.600 174.700 -0.028 0.000 0.957 430 T CA -1.792 60.288 62.100 -0.033 0.000 1.002 430 T CB 1.740 70.579 68.868 -0.048 0.000 0.919 430 T HN -0.110 nan 8.240 nan 0.000 0.468 431 P HA -0.016 nan 4.420 nan 0.000 0.216 431 P C 0.503 177.788 177.300 -0.025 0.000 1.153 431 P CA 1.030 64.117 63.100 -0.022 0.000 0.848 431 P CB 0.273 31.961 31.700 -0.020 0.000 0.787 432 Q N -2.229 117.552 119.800 -0.032 0.000 2.496 432 Q HA 0.329 4.668 4.340 -0.002 0.000 0.286 432 Q C -0.508 175.465 176.000 -0.045 0.000 1.103 432 Q CA -0.703 55.080 55.803 -0.033 0.000 0.813 432 Q CB 1.685 30.404 28.738 -0.031 0.000 1.444 432 Q HN -0.195 nan 8.270 nan 0.000 0.443 433 T N 0.875 115.403 114.554 -0.043 0.000 2.888 433 T HA 0.172 4.521 4.350 -0.002 0.000 0.301 433 T C -0.607 174.046 174.700 -0.077 0.000 1.001 433 T CA 0.003 62.071 62.100 -0.053 0.000 1.147 433 T CB 0.396 69.241 68.868 -0.038 0.000 0.931 433 T HN 0.274 nan 8.240 nan 0.000 0.541 434 V N 6.069 125.910 119.914 -0.122 0.000 2.630 434 V HA 0.604 4.723 4.120 -0.002 0.000 0.305 434 V C -0.666 175.301 176.094 -0.212 0.000 1.046 434 V CA -0.917 61.271 62.300 -0.187 0.000 0.934 434 V CB 1.350 32.998 31.823 -0.292 0.000 1.003 434 V HN 0.730 nan 8.190 nan 0.000 0.451 435 L N 6.467 127.588 121.223 -0.170 0.000 2.295 435 L HA 0.524 4.863 4.340 -0.002 0.000 0.285 435 L C -0.843 175.991 176.870 -0.060 0.000 1.035 435 L CA -0.170 54.617 54.840 -0.087 0.000 0.806 435 L CB 1.469 43.513 42.059 -0.024 0.000 1.214 435 L HN 0.550 nan 8.230 nan 0.000 0.426 436 F N 2.473 122.441 119.950 0.030 0.000 2.426 436 F HA 0.319 4.845 4.527 -0.001 0.000 0.348 436 F C 0.495 176.294 175.800 -0.001 0.000 1.124 436 F CA -0.876 57.151 58.000 0.045 0.000 1.008 436 F CB 1.699 40.745 39.000 0.077 0.000 1.139 436 F HN 0.372 nan 8.300 nan 0.000 0.452 437 K N 5.118 125.652 120.400 0.222 0.000 2.250 437 K HA 0.202 4.521 4.320 -0.002 0.000 0.285 437 K C -0.462 176.033 176.600 -0.175 0.000 1.097 437 K CA -0.727 55.558 56.287 -0.002 0.000 0.913 437 K CB 0.468 32.972 32.500 0.007 0.000 1.179 437 K HN 0.464 nan 8.250 nan 0.000 0.462 438 L N 4.105 125.204 121.223 -0.206 0.000 2.506 438 L HA -0.028 4.311 4.340 -0.002 0.000 0.281 438 L C -0.520 176.054 176.870 -0.494 0.000 1.228 438 L CA 0.924 55.618 54.840 -0.243 0.000 0.850 438 L CB 0.261 42.191 42.059 -0.215 0.000 1.110 438 L HN 0.599 nan 8.230 nan 0.000 0.496 439 H N 6.114 125.174 119.070 -0.016 0.000 2.675 439 H HA 0.287 4.843 4.556 -0.002 0.000 0.258 439 H C -0.283 175.218 175.328 0.288 0.000 1.271 439 H CA -0.555 55.600 56.048 0.178 0.000 1.462 439 H CB -0.045 29.869 29.762 0.252 0.000 1.467 439 H HN 0.575 nan 8.280 nan 0.000 0.501 440 F N 0.000 120.015 119.950 0.109 0.000 2.286 440 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 440 F CA 0.000 58.044 58.000 0.074 0.000 1.383 440 F CB 0.000 39.047 39.000 0.079 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574