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 1rqq_1_C DATA FIRST_RESID 402 DATA SEQUENCE LELSDYPWFH GTLSRVKAAQ LVLAGGPRSH GLFVIRQSET RPGECVLTFN DATA SEQUENCE FQGKAKHLRL SLNXXGQCHV QHLWFQSVFD MLRHF 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 402 L HA 0.000 nan 4.340 nan 0.000 0.249 402 L C 0.000 176.955 176.870 0.141 0.000 1.165 402 L CA 0.000 54.883 54.840 0.071 0.000 0.813 402 L CB 0.000 42.078 42.059 0.032 0.000 0.961 403 E N -0.535 119.652 120.200 -0.023 0.000 2.317 403 E HA 0.346 4.642 4.350 -0.089 0.000 0.270 403 E C 0.186 176.742 176.600 -0.074 0.000 0.885 403 E CA -0.580 55.845 56.400 0.041 0.000 0.760 403 E CB 2.431 32.111 29.700 -0.033 0.000 1.227 403 E HN 0.009 nan 8.360 nan 0.000 0.434 404 L N 1.893 123.050 121.223 -0.109 0.000 2.064 404 L HA -0.285 4.002 4.340 -0.089 0.000 0.216 404 L C 1.690 178.238 176.870 -0.537 0.000 1.077 404 L CA 2.337 56.886 54.840 -0.485 0.000 0.766 404 L CB -0.615 41.036 42.059 -0.680 0.000 0.890 404 L HN 0.596 nan 8.230 nan 0.000 0.435 405 S N -0.926 114.555 115.700 -0.366 0.000 2.419 405 S HA -0.136 4.281 4.470 -0.089 0.000 0.233 405 S C 1.352 175.838 174.600 -0.190 0.000 1.016 405 S CA 1.192 59.296 58.200 -0.161 0.000 0.974 405 S CB -0.511 62.634 63.200 -0.092 0.000 0.786 405 S HN 0.552 nan 8.310 nan 0.000 0.492 406 D N 0.044 120.249 120.400 -0.324 0.000 2.340 406 D HA 0.106 4.693 4.640 -0.089 0.000 0.220 406 D C -0.489 175.438 176.300 -0.621 0.000 1.039 406 D CA 0.348 54.089 54.000 -0.432 0.000 0.866 406 D CB 0.028 40.549 40.800 -0.465 0.000 0.913 406 D HN 0.406 nan 8.370 nan 0.000 0.523 407 Y N 0.798 120.763 120.300 -0.559 0.000 2.334 407 Y HA 0.203 4.700 4.550 -0.088 0.000 0.328 407 Y C -1.145 174.220 175.900 -0.892 0.000 1.130 407 Y CA -2.225 55.336 58.100 -0.898 0.000 1.163 407 Y CB 1.106 38.523 38.460 -1.739 0.000 1.207 407 Y HN -0.201 nan 8.280 nan 0.000 0.471 408 P HA -0.148 nan 4.420 nan 0.000 0.221 408 P C 0.897 177.852 177.300 -0.575 0.000 1.150 408 P CA 1.623 64.366 63.100 -0.594 0.000 0.800 408 P CB 0.102 31.466 31.700 -0.560 0.000 0.787 409 W N -1.616 119.414 121.300 -0.451 0.000 3.180 409 W HA 0.244 4.851 4.660 -0.088 0.000 0.254 409 W C 0.021 176.561 176.519 0.036 0.000 1.318 409 W CA -0.675 56.510 57.345 -0.267 0.000 1.608 409 W CB -1.183 28.084 29.460 -0.322 0.000 1.124 409 W HN -0.192 nan 8.180 nan 0.000 0.694 410 F N 2.980 122.758 119.950 -0.286 0.000 2.408 410 F HA 0.327 4.800 4.527 -0.089 0.000 0.344 410 F C 0.684 176.369 175.800 -0.192 0.000 1.112 410 F CA -0.921 57.014 58.000 -0.109 0.000 1.096 410 F CB 0.594 39.387 39.000 -0.345 0.000 1.129 410 F HN -0.062 nan 8.300 nan 0.000 0.486 411 H N 5.355 123.869 119.070 -0.926 0.000 2.505 411 H HA 0.228 4.733 4.556 -0.085 0.000 0.260 411 H C 1.321 176.192 175.328 -0.761 0.000 1.168 411 H CA 0.078 55.730 56.048 -0.660 0.000 0.945 411 H CB 0.228 29.795 29.762 -0.326 0.000 1.800 411 H HN 0.979 nan 8.280 nan 0.000 0.586 412 G N 1.820 109.836 108.800 -1.306 0.000 2.698 412 G HA2 -0.467 3.440 3.960 -0.089 0.000 0.346 412 G HA3 -0.467 3.440 3.960 -0.089 0.000 0.346 412 G C 1.311 176.069 174.900 -0.237 0.000 1.287 412 G CA 1.585 46.358 45.100 -0.545 0.000 0.990 412 G HN 0.459 nan 8.290 nan 0.000 0.545 413 T N -0.812 113.684 114.554 -0.096 0.000 3.366 413 T HA 0.489 4.786 4.350 -0.089 0.000 0.249 413 T C 0.814 175.489 174.700 -0.040 0.000 1.028 413 T CA 0.564 62.640 62.100 -0.040 0.000 0.938 413 T CB 0.131 68.994 68.868 -0.008 0.000 1.046 413 T HN 0.900 nan 8.240 nan 0.000 0.587 414 L N 2.889 124.076 121.223 -0.061 0.000 2.559 414 L HA 0.301 4.588 4.340 -0.089 0.000 0.274 414 L C 0.589 177.444 176.870 -0.025 0.000 1.205 414 L CA 0.052 54.869 54.840 -0.038 0.000 0.907 414 L CB 0.237 42.269 42.059 -0.045 0.000 1.153 414 L HN 0.324 nan 8.230 nan 0.000 0.490 415 S N 3.913 119.603 115.700 -0.016 0.000 2.566 415 S HA 0.063 4.480 4.470 -0.089 0.000 0.280 415 S C 1.501 176.101 174.600 0.000 0.000 1.343 415 S CA 0.397 58.591 58.200 -0.010 0.000 1.036 415 S CB 0.489 63.682 63.200 -0.011 0.000 0.866 415 S HN 0.867 nan 8.310 nan 0.000 0.526 416 R N 3.111 123.607 120.500 -0.006 0.000 2.096 416 R HA -0.057 4.230 4.340 -0.089 0.000 0.235 416 R C 1.724 178.050 176.300 0.044 0.000 1.127 416 R CA 1.874 57.979 56.100 0.007 0.000 0.968 416 R CB -1.071 29.143 30.300 -0.143 0.000 0.861 416 R HN 0.454 nan 8.270 nan 0.000 0.440 417 V N 1.465 121.380 119.914 0.001 0.000 2.295 417 V HA -0.222 3.845 4.120 -0.089 0.000 0.246 417 V C 3.030 179.136 176.094 0.019 0.000 1.049 417 V CA 2.704 65.010 62.300 0.011 0.000 1.024 417 V CB -1.008 30.812 31.823 -0.006 0.000 0.648 417 V HN 0.712 nan 8.190 nan 0.000 0.447 418 K N 0.136 120.540 120.400 0.006 0.000 2.097 418 K HA -0.000 4.266 4.320 -0.089 0.000 0.205 418 K C 2.247 178.839 176.600 -0.014 0.000 1.050 418 K CA 1.738 58.021 56.287 -0.006 0.000 0.938 418 K CB -1.164 31.328 32.500 -0.013 0.000 0.718 418 K HN 0.593 nan 8.250 nan 0.000 0.442 419 A N 1.119 123.936 122.820 -0.004 0.000 1.902 419 A HA 0.231 4.497 4.320 -0.089 0.000 0.217 419 A C 2.803 180.380 177.584 -0.012 0.000 1.181 419 A CA 2.124 54.145 52.037 -0.027 0.000 0.623 419 A CB -0.879 18.130 19.000 0.015 0.000 0.818 419 A HN 0.890 nan 8.150 nan 0.000 0.443 420 A N -1.001 121.852 122.820 0.055 0.000 1.883 420 A HA -0.244 4.022 4.320 -0.089 0.000 0.217 420 A C 2.168 179.747 177.584 -0.008 0.000 1.186 420 A CA 1.803 53.855 52.037 0.026 0.000 0.624 420 A CB -0.640 18.422 19.000 0.103 0.000 0.822 420 A HN 0.637 nan 8.150 nan 0.000 0.444 421 Q N -0.904 118.896 119.800 -0.001 0.000 2.061 421 Q HA -0.182 4.105 4.340 -0.089 0.000 0.204 421 Q C 2.149 178.136 176.000 -0.022 0.000 0.984 421 Q CA 1.672 57.469 55.803 -0.009 0.000 0.846 421 Q CB -0.266 28.468 28.738 -0.007 0.000 0.902 421 Q HN 0.730 nan 8.270 nan 0.000 0.421 422 L N 0.283 121.483 121.223 -0.038 0.000 2.042 422 L HA -0.172 4.115 4.340 -0.089 0.000 0.210 422 L C 2.234 179.073 176.870 -0.052 0.000 1.076 422 L CA 1.370 56.178 54.840 -0.055 0.000 0.749 422 L CB -0.162 41.836 42.059 -0.101 0.000 0.893 422 L HN 0.251 nan 8.230 nan 0.000 0.432 423 V N -3.416 116.465 119.914 -0.055 0.000 3.041 423 V HA -0.094 3.972 4.120 -0.089 0.000 0.260 423 V C 1.936 178.015 176.094 -0.024 0.000 1.105 423 V CA 0.979 63.255 62.300 -0.040 0.000 1.125 423 V CB -0.347 31.457 31.823 -0.032 0.000 0.730 423 V HN 0.387 nan 8.190 nan 0.000 0.479 424 L N 0.732 121.941 121.223 -0.024 0.000 2.554 424 L HA 0.485 4.771 4.340 -0.089 0.000 0.225 424 L C 1.686 178.552 176.870 -0.007 0.000 1.104 424 L CA 0.442 55.273 54.840 -0.014 0.000 0.866 424 L CB -0.250 41.800 42.059 -0.014 0.000 1.047 424 L HN 0.346 nan 8.230 nan 0.000 0.468 425 A N 0.732 123.547 122.820 -0.009 0.000 2.473 425 A HA 0.427 4.694 4.320 -0.089 0.000 0.282 425 A C 1.154 178.739 177.584 0.001 0.000 1.163 425 A CA 0.880 52.915 52.037 -0.004 0.000 0.827 425 A CB -0.607 18.390 19.000 -0.005 0.000 1.098 425 A HN 0.539 nan 8.150 nan 0.000 0.515 426 G N 1.473 110.276 108.800 0.004 0.000 2.273 426 G HA2 0.298 4.205 3.960 -0.089 0.000 0.162 426 G HA3 0.298 4.205 3.960 -0.089 0.000 0.162 426 G C 1.427 176.334 174.900 0.012 0.000 1.006 426 G CA 0.565 45.672 45.100 0.010 0.000 0.704 426 G HN 2.576 nan 8.290 nan 0.000 0.487 427 G N 1.149 109.953 108.800 0.007 0.000 2.574 427 G HA2 -0.141 3.765 3.960 -0.089 0.000 0.295 427 G HA3 -0.141 3.765 3.960 -0.089 0.000 0.295 427 G C -0.369 174.538 174.900 0.012 0.000 1.300 427 G CA 1.044 46.148 45.100 0.006 0.000 0.944 427 G HN 0.842 nan 8.290 nan 0.000 0.551 428 P HA -0.053 nan 4.420 nan 0.000 0.226 428 P C 1.793 179.104 177.300 0.020 0.000 1.146 428 P CA 2.623 65.722 63.100 -0.002 0.000 0.773 428 P CB -0.335 31.342 31.700 -0.038 0.000 0.772 429 R N 1.173 121.689 120.500 0.026 0.000 2.073 429 R HA -0.038 4.249 4.340 -0.089 0.000 0.229 429 R C 2.190 178.531 176.300 0.068 0.000 1.120 429 R CA 1.914 58.041 56.100 0.044 0.000 0.967 429 R CB -2.035 28.287 30.300 0.037 0.000 0.862 429 R HN 0.499 nan 8.270 nan 0.000 0.436 430 S N 0.372 116.102 115.700 0.050 0.000 2.768 430 S HA 0.088 4.504 4.470 -0.089 0.000 0.246 430 S C 0.329 174.947 174.600 0.030 0.000 1.006 430 S CA -0.234 57.986 58.200 0.033 0.000 1.075 430 S CB -1.210 61.998 63.200 0.013 0.000 0.786 430 S HN 0.767 nan 8.310 nan 0.000 0.468 431 H N 1.057 120.096 119.070 -0.051 0.000 3.094 431 H HA 0.407 4.904 4.556 -0.098 0.000 0.320 431 H C 1.491 176.783 175.328 -0.060 0.000 1.000 431 H CA 1.758 57.763 56.048 -0.072 0.000 1.413 431 H CB -0.075 29.608 29.762 -0.132 0.000 1.405 431 H HN 0.389 nan 8.280 nan 0.000 0.586 432 G N 3.441 111.965 108.800 -0.461 0.000 2.308 432 G HA2 -0.280 3.627 3.960 -0.089 0.000 0.221 432 G HA3 -0.280 3.627 3.960 -0.089 0.000 0.221 432 G C 0.381 175.266 174.900 -0.024 0.000 1.032 432 G CA -0.037 44.882 45.100 -0.302 0.000 0.623 432 G HN 0.810 nan 8.290 nan 0.000 0.506 433 L N 1.550 122.764 121.223 -0.014 0.000 2.543 433 L HA 0.500 4.787 4.340 -0.089 0.000 0.285 433 L C 0.596 177.574 176.870 0.180 0.000 1.236 433 L CA 0.402 55.264 54.840 0.036 0.000 0.871 433 L CB 0.171 42.220 42.059 -0.017 0.000 1.121 433 L HN 0.681 nan 8.230 nan 0.000 0.501 434 F N 3.929 123.902 119.950 0.038 0.000 2.745 434 F HA 0.771 5.240 4.527 -0.097 0.000 0.316 434 F C -1.300 174.536 175.800 0.060 0.000 1.155 434 F CA -0.703 57.334 58.000 0.061 0.000 0.937 434 F CB 1.226 40.255 39.000 0.049 0.000 1.361 434 F HN 0.318 nan 8.300 nan 0.000 0.472 435 V N -0.354 119.606 119.914 0.077 0.000 3.178 435 V HA 0.721 4.788 4.120 -0.089 0.000 0.302 435 V C -1.533 174.706 176.094 0.241 0.000 1.262 435 V CA -1.083 61.202 62.300 -0.024 0.000 1.030 435 V CB 1.690 33.314 31.823 -0.332 0.000 1.074 435 V HN 1.009 nan 8.190 nan 0.000 0.438 436 I N 3.022 123.766 120.570 0.291 0.000 2.474 436 I HA 0.779 4.896 4.170 -0.089 0.000 0.294 436 I C 0.038 176.237 176.117 0.137 0.000 1.005 436 I CA -0.699 60.757 61.300 0.261 0.000 1.113 436 I CB 2.043 40.255 38.000 0.354 0.000 1.289 436 I HN 0.986 nan 8.210 nan 0.000 0.436 437 R N 4.093 124.659 120.500 0.109 0.000 2.817 437 R HA 0.541 4.827 4.340 -0.089 0.000 0.268 437 R C -1.400 174.980 176.300 0.133 0.000 1.027 437 R CA -1.088 55.003 56.100 -0.015 0.000 0.928 437 R CB 1.340 31.627 30.300 -0.022 0.000 1.228 437 R HN 0.436 nan 8.270 nan 0.000 0.469 438 Q N 1.086 120.948 119.800 0.103 0.000 2.288 438 Q HA 0.149 4.436 4.340 -0.089 0.000 0.254 438 Q C -0.236 175.820 176.000 0.094 0.000 0.932 438 Q CA -0.309 55.585 55.803 0.152 0.000 0.902 438 Q CB 1.650 30.474 28.738 0.143 0.000 1.203 438 Q HN 0.586 nan 8.270 nan 0.000 0.415 439 S N 1.754 117.511 115.700 0.095 0.000 2.560 439 S HA -0.056 4.361 4.470 -0.089 0.000 0.284 439 S C 0.834 175.459 174.600 0.043 0.000 1.327 439 S CA 0.027 58.267 58.200 0.066 0.000 1.055 439 S CB 0.573 63.811 63.200 0.064 0.000 0.868 439 S HN 0.615 nan 8.310 nan 0.000 0.506 440 E N 1.697 121.911 120.200 0.022 0.000 2.076 440 E HA -0.064 4.233 4.350 -0.089 0.000 0.190 440 E C 1.994 178.600 176.600 0.010 0.000 0.979 440 E CA 1.499 57.904 56.400 0.009 0.000 0.807 440 E CB -0.111 29.583 29.700 -0.010 0.000 0.761 440 E HN 0.947 nan 8.360 nan 0.000 0.454 441 T N -0.374 114.184 114.554 0.008 0.000 2.739 441 T HA 0.026 4.323 4.350 -0.089 0.000 0.246 441 T C 1.107 175.818 174.700 0.019 0.000 1.058 441 T CA -0.036 62.070 62.100 0.009 0.000 1.184 441 T CB -0.400 68.469 68.868 0.002 0.000 0.887 441 T HN -0.128 nan 8.240 nan 0.000 0.408 442 R N 3.824 124.339 120.500 0.026 0.000 2.345 442 R HA 0.268 4.555 4.340 -0.089 0.000 0.331 442 R C -2.353 173.972 176.300 0.041 0.000 1.067 442 R CA -1.522 54.598 56.100 0.033 0.000 0.962 442 R CB 0.122 30.445 30.300 0.039 0.000 0.987 442 R HN 0.507 nan 8.270 nan 0.000 0.451 443 P HA -0.013 nan 4.420 nan 0.000 0.271 443 P C 0.636 177.965 177.300 0.050 0.000 1.216 443 P CA 0.435 63.560 63.100 0.043 0.000 0.776 443 P CB 1.362 33.083 31.700 0.034 0.000 0.881 444 G N 2.072 110.908 108.800 0.060 0.000 2.320 444 G HA2 -0.234 3.672 3.960 -0.089 0.000 0.242 444 G HA3 -0.234 3.672 3.960 -0.089 0.000 0.242 444 G C 0.149 175.096 174.900 0.079 0.000 1.033 444 G CA 0.065 45.204 45.100 0.065 0.000 0.620 444 G HN 0.603 nan 8.290 nan 0.000 0.517 445 E N -0.309 119.939 120.200 0.079 0.000 2.312 445 E HA 0.581 4.878 4.350 -0.089 0.000 0.259 445 E C -0.150 176.520 176.600 0.116 0.000 1.122 445 E CA -0.239 56.216 56.400 0.091 0.000 0.922 445 E CB 1.310 31.056 29.700 0.077 0.000 1.109 445 E HN 0.293 nan 8.360 nan 0.000 0.442 446 C N 0.741 120.121 119.300 0.133 0.000 2.771 446 C HA 0.686 5.093 4.460 -0.089 0.000 0.333 446 C C -0.634 174.441 174.990 0.141 0.000 1.267 446 C CA -0.521 58.595 59.018 0.164 0.000 1.721 446 C CB 1.400 29.263 27.740 0.205 0.000 2.222 446 C HN 0.404 nan 8.230 nan 0.000 0.485 447 V N 2.109 122.112 119.914 0.148 0.000 2.841 447 V HA 0.490 4.556 4.120 -0.089 0.000 0.310 447 V C -0.891 175.293 176.094 0.149 0.000 1.090 447 V CA -0.489 61.900 62.300 0.148 0.000 0.930 447 V CB 1.763 33.679 31.823 0.156 0.000 1.014 447 V HN 0.653 nan 8.190 nan 0.000 0.425 448 L N 4.057 125.371 121.223 0.153 0.000 2.262 448 L HA 0.679 4.966 4.340 -0.089 0.000 0.288 448 L C 0.056 177.071 176.870 0.241 0.000 1.035 448 L CA 0.714 55.644 54.840 0.151 0.000 0.820 448 L CB 1.239 43.348 42.059 0.084 0.000 1.204 448 L HN 0.730 nan 8.230 nan 0.000 0.424 449 T N 6.914 121.591 114.554 0.205 0.000 2.767 449 T HA 0.623 4.920 4.350 -0.089 0.000 0.284 449 T C -0.594 174.224 174.700 0.196 0.000 0.973 449 T CA -0.002 62.126 62.100 0.047 0.000 0.996 449 T CB 0.267 69.114 68.868 -0.036 0.000 0.927 449 T HN 0.484 nan 8.240 nan 0.000 0.456 450 F N 0.984 120.882 119.950 -0.087 0.000 2.629 450 F HA 0.678 5.150 4.527 -0.092 0.000 0.316 450 F C -0.643 175.144 175.800 -0.021 0.000 1.081 450 F CA -1.431 56.572 58.000 0.004 0.000 0.954 450 F CB 1.413 40.449 39.000 0.060 0.000 1.337 450 F HN 0.279 nan 8.300 nan 0.000 0.474 451 N N 1.863 120.640 118.700 0.128 0.000 2.426 451 N HA 0.224 4.910 4.740 -0.089 0.000 0.257 451 N C -2.077 173.499 175.510 0.109 0.000 1.002 451 N CA -0.244 52.817 53.050 0.018 0.000 0.942 451 N CB 0.808 39.308 38.487 0.022 0.000 1.112 451 N HN 0.703 nan 8.380 nan 0.000 0.499 452 F N 3.561 123.479 119.950 -0.053 0.000 2.403 452 F HA 0.260 4.797 4.527 0.016 0.000 0.355 452 F C 0.651 176.571 175.800 0.200 0.000 1.119 452 F CA -0.280 57.800 58.000 0.134 0.000 1.007 452 F CB 0.609 39.663 39.000 0.089 0.000 1.194 452 F HN 0.606 nan 8.300 nan 0.000 0.443 453 Q N 4.457 124.196 119.800 -0.102 0.000 2.434 453 Q HA -0.247 4.039 4.340 -0.089 0.000 0.299 453 Q C 1.144 177.124 176.000 -0.034 0.000 1.286 453 Q CA 1.090 56.785 55.803 -0.180 0.000 0.872 453 Q CB -1.318 27.239 28.738 -0.302 0.000 1.193 453 Q HN 1.338 nan 8.270 nan 0.000 0.466 454 G N -1.031 107.778 108.800 0.015 0.000 2.225 454 G HA2 -0.334 3.573 3.960 -0.089 0.000 0.254 454 G HA3 -0.334 3.573 3.960 -0.089 0.000 0.254 454 G C 0.011 174.918 174.900 0.012 0.000 0.988 454 G CA 0.600 45.707 45.100 0.010 0.000 0.625 454 G HN 0.260 nan 8.290 nan 0.000 0.527 455 K N 0.805 121.223 120.400 0.030 0.000 2.138 455 K HA 0.764 5.031 4.320 -0.089 0.000 0.263 455 K C 0.383 176.946 176.600 -0.061 0.000 0.965 455 K CA 0.313 56.607 56.287 0.011 0.000 0.868 455 K CB 1.819 34.349 32.500 0.050 0.000 1.083 455 K HN 0.593 nan 8.250 nan 0.000 0.443 456 A N 3.277 126.039 122.820 -0.098 0.000 2.328 456 A HA 0.448 4.715 4.320 -0.089 0.000 0.284 456 A C -0.648 176.738 177.584 -0.330 0.000 1.160 456 A CA -0.367 51.539 52.037 -0.219 0.000 0.818 456 A CB 0.288 19.207 19.000 -0.135 0.000 1.087 456 A HN 0.436 nan 8.150 nan 0.000 0.504 457 K N 1.762 121.774 120.400 -0.646 0.000 2.375 457 K HA 0.515 4.782 4.320 -0.089 0.000 0.249 457 K C -1.561 174.656 176.600 -0.638 0.000 0.942 457 K CA -0.528 55.378 56.287 -0.635 0.000 0.806 457 K CB 1.710 33.609 32.500 -1.002 0.000 1.227 457 K HN 0.810 nan 8.250 nan 0.000 0.430 458 H N 0.750 119.771 119.070 -0.082 0.000 2.589 458 H HA 0.429 4.935 4.556 -0.083 0.000 0.335 458 H C -1.004 174.388 175.328 0.106 0.000 1.019 458 H CA -0.696 55.378 56.048 0.042 0.000 1.213 458 H CB 1.350 31.125 29.762 0.022 0.000 1.472 458 H HN 0.096 nan 8.280 nan 0.000 0.508 459 L N 3.622 125.003 121.223 0.264 0.000 2.305 459 L HA 0.415 4.702 4.340 -0.089 0.000 0.284 459 L C -0.178 176.793 176.870 0.169 0.000 1.013 459 L CA -0.463 54.506 54.840 0.216 0.000 0.819 459 L CB 0.833 43.038 42.059 0.244 0.000 1.227 459 L HN 0.595 nan 8.230 nan 0.000 0.417 460 R N 5.153 125.733 120.500 0.132 0.000 2.442 460 R HA 0.544 4.831 4.340 -0.089 0.000 0.291 460 R C -0.956 175.409 176.300 0.108 0.000 1.069 460 R CA -0.288 55.879 56.100 0.111 0.000 1.022 460 R CB 0.363 30.713 30.300 0.083 0.000 0.976 460 R HN 0.479 nan 8.270 nan 0.000 0.443 461 L N 0.793 122.085 121.223 0.115 0.000 2.301 461 L HA 0.440 4.727 4.340 -0.089 0.000 0.264 461 L C 0.053 176.988 176.870 0.109 0.000 1.016 461 L CA -0.965 53.949 54.840 0.123 0.000 0.821 461 L CB 2.169 44.323 42.059 0.158 0.000 1.346 461 L HN 0.605 nan 8.230 nan 0.000 0.429 462 S N 1.423 117.186 115.700 0.105 0.000 2.512 462 S HA 0.682 5.098 4.470 -0.089 0.000 0.291 462 S C -0.665 174.003 174.600 0.113 0.000 1.151 462 S CA -0.509 57.745 58.200 0.090 0.000 1.120 462 S CB 0.606 63.845 63.200 0.064 0.000 1.029 462 S HN 0.404 nan 8.310 nan 0.000 0.485 463 L N 2.550 123.850 121.223 0.128 0.000 2.170 463 L HA 0.955 5.242 4.340 -0.089 0.000 0.247 463 L C 0.329 177.281 176.870 0.136 0.000 1.078 463 L CA 1.189 56.124 54.840 0.160 0.000 0.936 463 L CB 0.600 42.782 42.059 0.206 0.000 1.528 463 L HN 1.066 nan 8.230 nan 0.000 0.455 468 Q N -1.596 118.206 119.800 0.003 0.000 2.324 468 Q HA -0.246 4.040 4.340 -0.089 0.000 0.200 468 Q C 1.215 177.203 176.000 -0.021 0.000 0.645 468 Q CA 1.498 57.301 55.803 -0.000 0.000 1.377 468 Q CB -2.081 26.659 28.738 0.003 0.000 1.486 468 Q HN 0.587 nan 8.270 nan 0.000 0.796 469 C N -0.631 118.628 119.300 -0.068 0.000 2.855 469 C HA 0.111 4.517 4.460 -0.089 0.000 0.279 469 C C 1.896 176.596 174.990 -0.482 0.000 1.270 469 C CA 0.266 59.179 59.018 -0.175 0.000 1.702 469 C CB -0.915 26.772 27.740 -0.088 0.000 1.949 469 C HN 0.503 nan 8.230 nan 0.000 0.618 470 H N 1.252 120.101 119.070 -0.369 0.000 2.319 470 H HA -0.124 4.379 4.556 -0.088 0.000 0.299 470 H C 1.910 177.184 175.328 -0.091 0.000 1.092 470 H CA 2.294 58.184 56.048 -0.263 0.000 1.302 470 H CB -0.072 29.659 29.762 -0.052 0.000 1.373 470 H HN 0.186 nan 8.280 nan 0.000 0.497 471 V N 0.611 120.469 119.914 -0.094 0.000 2.490 471 V HA -0.257 3.810 4.120 -0.089 0.000 0.250 471 V C 2.514 178.563 176.094 -0.075 0.000 1.061 471 V CA 2.158 64.402 62.300 -0.094 0.000 1.064 471 V CB -0.607 31.201 31.823 -0.025 0.000 0.670 471 V HN 0.536 nan 8.190 nan 0.000 0.461 472 Q N -0.656 119.112 119.800 -0.053 0.000 2.119 472 Q HA -0.213 4.074 4.340 -0.089 0.000 0.201 472 Q C 2.209 178.308 176.000 0.164 0.000 0.972 472 Q CA 1.796 57.619 55.803 0.033 0.000 0.847 472 Q CB -0.144 28.668 28.738 0.125 0.000 0.903 472 Q HN 0.786 nan 8.270 nan 0.000 0.433 473 H N -0.235 118.871 119.070 0.060 0.000 2.387 473 H HA -0.125 4.378 4.556 -0.089 0.000 0.299 473 H C 2.169 177.425 175.328 -0.120 0.000 1.090 473 H CA 1.095 57.163 56.048 0.033 0.000 1.332 473 H CB 0.087 29.851 29.762 0.004 0.000 1.386 473 H HN 0.257 nan 8.280 nan 0.000 0.516 474 L N 0.095 121.303 121.223 -0.026 0.000 2.046 474 L HA -0.224 4.063 4.340 -0.089 0.000 0.208 474 L C 2.576 179.434 176.870 -0.020 0.000 1.077 474 L CA 1.075 55.899 54.840 -0.027 0.000 0.747 474 L CB -0.609 41.410 42.059 -0.066 0.000 0.896 474 L HN 0.557 nan 8.230 nan 0.000 0.432 475 W N 1.314 122.451 121.300 -0.271 0.000 2.317 475 W HA -0.305 4.300 4.660 -0.091 0.000 0.318 475 W C 2.218 178.442 176.519 -0.490 0.000 1.227 475 W CA 1.467 58.566 57.345 -0.411 0.000 1.269 475 W CB -0.416 28.680 29.460 -0.605 0.000 1.155 475 W HN 0.049 nan 8.180 nan 0.000 0.484 476 F N 1.467 120.984 119.950 -0.721 0.000 2.216 476 F HA -0.241 4.231 4.527 -0.093 0.000 0.300 476 F C 2.686 177.938 175.800 -0.913 0.000 1.085 476 F CA 2.036 59.333 58.000 -1.172 0.000 1.326 476 F CB -1.473 36.575 39.000 -1.587 0.000 1.027 476 F HN 0.009 nan 8.300 nan 0.000 0.497 477 Q N 0.850 120.456 119.800 -0.324 0.000 2.084 477 Q HA -0.171 4.116 4.340 -0.089 0.000 0.202 477 Q C 2.403 178.474 176.000 0.119 0.000 0.978 477 Q CA 2.332 58.233 55.803 0.163 0.000 0.844 477 Q CB -0.630 28.298 28.738 0.317 0.000 0.898 477 Q HN 0.357 nan 8.270 nan 0.000 0.426 478 S N -1.347 114.312 115.700 -0.068 0.000 2.382 478 S HA -0.107 4.310 4.470 -0.089 0.000 0.228 478 S C 1.973 176.469 174.600 -0.174 0.000 1.027 478 S CA 1.299 59.452 58.200 -0.078 0.000 0.991 478 S CB -0.693 62.453 63.200 -0.090 0.000 0.823 478 S HN 0.203 nan 8.310 nan 0.000 0.469 479 V N 0.997 120.662 119.914 -0.416 0.000 2.307 479 V HA -0.042 4.025 4.120 -0.089 0.000 0.245 479 V C 2.141 178.222 176.094 -0.020 0.000 1.045 479 V CA 1.957 64.027 62.300 -0.385 0.000 1.024 479 V CB -1.048 30.343 31.823 -0.721 0.000 0.651 479 V HN 0.600 nan 8.190 nan 0.000 0.449 480 F N 1.520 121.479 119.950 0.016 0.000 2.161 480 F HA -0.218 4.255 4.527 -0.089 0.000 0.300 480 F C 2.126 177.980 175.800 0.090 0.000 1.089 480 F CA 1.962 60.046 58.000 0.140 0.000 1.282 480 F CB -0.307 38.852 39.000 0.266 0.000 1.010 480 F HN 0.226 nan 8.300 nan 0.000 0.485 481 D N 0.255 120.742 120.400 0.146 0.000 2.117 481 D HA -0.209 4.378 4.640 -0.089 0.000 0.197 481 D C 2.355 178.633 176.300 -0.037 0.000 0.987 481 D CA 1.792 55.826 54.000 0.057 0.000 0.829 481 D CB -0.407 40.464 40.800 0.118 0.000 0.961 481 D HN 0.364 nan 8.370 nan 0.000 0.460 482 M N -0.051 119.528 119.600 -0.035 0.000 2.159 482 M HA -0.100 4.327 4.480 -0.089 0.000 0.263 482 M C 2.272 178.550 176.300 -0.037 0.000 1.063 482 M CA 0.862 56.159 55.300 -0.005 0.000 1.110 482 M CB -0.146 32.434 32.600 -0.033 0.000 1.374 482 M HN -0.003 nan 8.290 nan 0.000 0.411 483 L N 0.231 121.346 121.223 -0.180 0.000 1.976 483 L HA -0.222 4.065 4.340 -0.089 0.000 0.209 483 L C 2.674 179.440 176.870 -0.173 0.000 1.071 483 L CA 1.614 56.292 54.840 -0.269 0.000 0.746 483 L CB -0.826 41.055 42.059 -0.295 0.000 0.890 483 L HN 0.357 nan 8.230 nan 0.000 0.432 484 R N 0.075 120.366 120.500 -0.347 0.000 2.276 484 R HA -0.219 4.067 4.340 -0.089 0.000 0.243 484 R C 1.381 177.665 176.300 -0.027 0.000 1.161 484 R CA 1.650 57.596 56.100 -0.256 0.000 1.007 484 R CB -1.386 28.710 30.300 -0.338 0.000 0.867 484 R HN 0.590 nan 8.270 nan 0.000 0.472 485 H N -0.488 118.634 119.070 0.088 0.000 2.704 485 H HA 0.432 4.935 4.556 -0.089 0.000 0.315 485 H C -0.671 174.801 175.328 0.239 0.000 1.117 485 H CA -0.265 55.867 56.048 0.141 0.000 1.129 485 H CB -0.473 29.366 29.762 0.127 0.000 1.439 485 H HN 0.209 nan 8.280 nan 0.000 0.528 486 F N 0.000 119.915 119.950 -0.059 0.000 2.286 486 F HA 0.000 4.473 4.527 -0.089 0.000 0.279 486 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 486 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 486 F HN 0.000 nan 8.300 nan 0.000 0.574