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 1ulr_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRLVALVKGR VQGVGYRAFA QKKALELGLS GYAENLPDGR VEVVAEGPKE DATA SEQUENCE ALELFLHHLK QGPRLARVEA VEVQWGEEAG LKGFHVY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.396 177.300 0.161 0.000 1.155 2 P CA 0.000 63.182 63.100 0.137 0.000 0.800 2 P CB 0.000 31.808 31.700 0.179 0.000 0.726 3 R N 0.632 121.236 120.500 0.173 0.000 2.445 3 R HA 0.653 4.992 4.340 -0.001 0.000 0.308 3 R C -1.231 175.134 176.300 0.109 0.000 0.961 3 R CA -0.718 55.451 56.100 0.115 0.000 0.862 3 R CB 1.036 31.372 30.300 0.060 0.000 1.144 3 R HN 0.439 nan 8.270 nan 0.000 0.447 4 L N 5.133 126.351 121.223 -0.008 0.000 2.296 4 L HA 0.436 4.775 4.340 -0.001 0.000 0.286 4 L C -1.471 175.271 176.870 -0.212 0.000 1.023 4 L CA -0.394 54.278 54.840 -0.280 0.000 0.812 4 L CB 1.916 43.800 42.059 -0.291 0.000 1.223 4 L HN 0.401 nan 8.230 nan 0.000 0.421 5 V N 5.374 125.128 119.914 -0.266 0.000 2.378 5 V HA 0.849 4.968 4.120 -0.001 0.000 0.288 5 V C 0.069 176.055 176.094 -0.180 0.000 1.016 5 V CA -0.268 61.929 62.300 -0.172 0.000 0.840 5 V CB 1.009 32.766 31.823 -0.111 0.000 0.994 5 V HN 0.983 nan 8.190 nan 0.000 0.431 6 A N 5.059 127.809 122.820 -0.116 0.000 2.355 6 A HA 0.900 5.219 4.320 -0.001 0.000 0.317 6 A C -1.239 176.324 177.584 -0.036 0.000 1.094 6 A CA -0.599 51.386 52.037 -0.086 0.000 0.764 6 A CB 1.561 20.523 19.000 -0.062 0.000 1.230 6 A HN 0.796 nan 8.150 nan 0.000 0.448 7 L N 3.572 124.773 121.223 -0.036 0.000 2.295 7 L HA 0.583 4.923 4.340 -0.001 0.000 0.281 7 L C -0.947 175.901 176.870 -0.036 0.000 1.018 7 L CA -0.236 54.590 54.840 -0.023 0.000 0.841 7 L CB 1.303 43.350 42.059 -0.020 0.000 1.218 7 L HN 0.398 nan 8.230 nan 0.000 0.424 8 V N 5.626 125.510 119.914 -0.051 0.000 2.407 8 V HA 0.480 4.599 4.120 -0.001 0.000 0.278 8 V C 0.073 176.087 176.094 -0.133 0.000 1.037 8 V CA -0.611 61.626 62.300 -0.105 0.000 0.900 8 V CB 1.139 32.855 31.823 -0.179 0.000 0.983 8 V HN 0.685 nan 8.190 nan 0.000 0.459 9 K N 3.140 123.470 120.400 -0.116 0.000 2.318 9 K HA 0.890 5.209 4.320 -0.001 0.000 0.249 9 K C 0.282 176.814 176.600 -0.113 0.000 0.942 9 K CA -0.269 55.957 56.287 -0.101 0.000 0.808 9 K CB 2.389 34.851 32.500 -0.063 0.000 1.189 9 K HN 0.965 nan 8.250 nan 0.000 0.428 10 G N 1.043 109.781 108.800 -0.103 0.000 2.250 10 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.252 10 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.252 10 G C -1.463 173.379 174.900 -0.097 0.000 1.325 10 G CA -0.931 44.114 45.100 -0.091 0.000 1.091 10 G HN 0.504 nan 8.290 nan 0.000 0.476 11 R N 0.737 121.184 120.500 -0.089 0.000 2.593 11 R HA 0.456 4.795 4.340 -0.001 0.000 0.282 11 R C 0.959 177.196 176.300 -0.105 0.000 1.300 11 R CA 0.502 56.555 56.100 -0.078 0.000 1.221 11 R CB -0.049 30.218 30.300 -0.055 0.000 1.157 11 R HN 1.146 nan 8.270 nan 0.000 0.555 12 V N -0.229 119.598 119.914 -0.145 0.000 3.382 12 V HA 0.273 4.392 4.120 -0.001 0.000 0.296 12 V C 0.108 176.119 176.094 -0.138 0.000 1.529 12 V CA -0.309 61.849 62.300 -0.237 0.000 1.048 12 V CB 0.346 31.852 31.823 -0.530 0.000 0.878 12 V HN 0.446 nan 8.190 nan 0.000 0.442 13 Q N 0.763 120.519 119.800 -0.074 0.000 2.306 13 Q HA 0.647 4.986 4.340 -0.001 0.000 0.265 13 Q C 0.917 176.912 176.000 -0.008 0.000 1.022 13 Q CA -0.247 55.541 55.803 -0.024 0.000 0.853 13 Q CB 1.761 30.483 28.738 -0.027 0.000 1.327 13 Q HN 0.663 nan 8.270 nan 0.000 0.449 14 G N 0.455 109.261 108.800 0.010 0.000 2.143 14 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.248 14 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.248 14 G C 0.311 175.218 174.900 0.013 0.000 0.991 14 G CA 0.548 45.652 45.100 0.007 0.000 0.689 14 G HN 0.771 nan 8.290 nan 0.000 0.522 15 V N -3.905 116.026 119.914 0.030 0.000 3.111 15 V HA 0.692 4.812 4.120 -0.001 0.000 0.343 15 V C 1.578 177.700 176.094 0.047 0.000 1.417 15 V CA 0.788 63.104 62.300 0.026 0.000 1.142 15 V CB 0.054 31.883 31.823 0.011 0.000 1.114 15 V HN 2.088 nan 8.190 nan 0.000 0.520 16 G N 0.480 109.321 108.800 0.069 0.000 2.179 16 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.257 16 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.257 16 G C 0.366 175.344 174.900 0.131 0.000 1.010 16 G CA 1.045 46.195 45.100 0.084 0.000 0.736 16 G HN 0.839 nan 8.290 nan 0.000 0.513 17 Y N 0.418 120.737 120.300 0.031 0.000 2.181 17 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 17 Y C 2.933 178.942 175.900 0.182 0.000 1.146 17 Y CA 2.448 60.585 58.100 0.062 0.000 1.164 17 Y CB -0.120 38.346 38.460 0.011 0.000 0.982 17 Y HN 0.364 nan 8.280 nan 0.000 0.515 18 R N -0.321 120.371 120.500 0.321 0.000 2.073 18 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 18 R C 2.498 178.909 176.300 0.185 0.000 1.134 18 R CA 1.287 57.557 56.100 0.283 0.000 0.952 18 R CB -0.653 29.791 30.300 0.240 0.000 0.850 18 R HN 0.407 nan 8.270 nan 0.000 0.433 19 A N 0.654 123.555 122.820 0.134 0.000 1.969 19 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 19 A C 1.938 179.540 177.584 0.031 0.000 1.169 19 A CA 0.930 53.014 52.037 0.079 0.000 0.635 19 A CB -0.591 18.448 19.000 0.066 0.000 0.810 19 A HN 0.407 nan 8.150 nan 0.000 0.445 20 F N 1.206 121.083 119.950 -0.123 0.000 2.069 20 F HA -0.112 4.415 4.527 0.001 0.000 0.298 20 F C 2.447 178.090 175.800 -0.262 0.000 1.113 20 F CA 1.552 59.428 58.000 -0.208 0.000 1.214 20 F CB -0.466 38.368 39.000 -0.276 0.000 0.978 20 F HN 0.236 nan 8.300 nan 0.000 0.474 21 A N 0.042 122.742 122.820 -0.199 0.000 1.902 21 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 21 A C 2.277 179.606 177.584 -0.426 0.000 1.181 21 A CA 1.760 53.640 52.037 -0.262 0.000 0.623 21 A CB -1.142 17.876 19.000 0.031 0.000 0.818 21 A HN 0.671 nan 8.150 nan 0.000 0.443 22 Q N -0.467 119.109 119.800 -0.373 0.000 2.050 22 Q HA -0.270 4.070 4.340 -0.001 0.000 0.202 22 Q C 2.088 177.836 176.000 -0.421 0.000 0.980 22 Q CA 2.158 57.658 55.803 -0.506 0.000 0.840 22 Q CB -0.134 28.614 28.738 0.018 0.000 0.898 22 Q HN 0.514 nan 8.270 nan 0.000 0.424 23 K N 0.403 120.614 120.400 -0.315 0.000 2.026 23 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 23 K C 1.940 178.326 176.600 -0.358 0.000 1.048 23 K CA 1.467 57.583 56.287 -0.285 0.000 0.929 23 K CB 0.079 32.430 32.500 -0.248 0.000 0.713 23 K HN 0.020 nan 8.250 nan 0.000 0.439 24 K N 0.294 120.399 120.400 -0.492 0.000 2.097 24 K HA -0.021 4.299 4.320 -0.001 0.000 0.206 24 K C 2.122 178.572 176.600 -0.251 0.000 1.049 24 K CA 1.319 57.337 56.287 -0.448 0.000 0.933 24 K CB -0.566 31.543 32.500 -0.651 0.000 0.717 24 K HN 0.273 nan 8.250 nan 0.000 0.442 25 A N 1.454 124.033 122.820 -0.401 0.000 1.877 25 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 25 A C 2.341 179.693 177.584 -0.387 0.000 1.186 25 A CA 1.188 52.815 52.037 -0.682 0.000 0.620 25 A CB -0.653 17.581 19.000 -1.276 0.000 0.822 25 A HN 0.181 nan 8.150 nan 0.000 0.443 26 L N -0.766 120.273 121.223 -0.306 0.000 2.141 26 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 26 L C 2.474 179.269 176.870 -0.125 0.000 1.094 26 L CA 1.324 56.070 54.840 -0.157 0.000 0.763 26 L CB -0.571 41.426 42.059 -0.104 0.000 0.908 26 L HN 0.471 nan 8.230 nan 0.000 0.437 27 E N 0.196 120.309 120.200 -0.145 0.000 2.204 27 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 27 E C 1.787 178.344 176.600 -0.072 0.000 0.990 27 E CA 0.924 57.263 56.400 -0.101 0.000 0.821 27 E CB 0.018 29.647 29.700 -0.119 0.000 0.750 27 E HN 0.496 nan 8.360 nan 0.000 0.477 28 L N -0.559 120.612 121.223 -0.087 0.000 2.628 28 L HA 0.230 4.569 4.340 -0.001 0.000 0.229 28 L C 1.106 177.940 176.870 -0.061 0.000 1.137 28 L CA 0.051 54.859 54.840 -0.053 0.000 0.909 28 L CB 0.356 42.395 42.059 -0.033 0.000 1.137 28 L HN 0.193 nan 8.230 nan 0.000 0.470 29 G N 0.883 109.641 108.800 -0.069 0.000 2.179 29 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.257 29 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.257 29 G C 0.157 175.025 174.900 -0.054 0.000 1.010 29 G CA 0.092 45.163 45.100 -0.048 0.000 0.736 29 G HN 0.271 nan 8.290 nan 0.000 0.513 30 L N 0.278 121.439 121.223 -0.104 0.000 2.399 30 L HA 0.655 4.995 4.340 -0.001 0.000 0.266 30 L C 0.670 177.531 176.870 -0.015 0.000 1.114 30 L CA -0.585 54.189 54.840 -0.111 0.000 0.804 30 L CB 1.637 43.524 42.059 -0.287 0.000 1.146 30 L HN 0.139 nan 8.230 nan 0.000 0.451 31 S N -0.104 115.612 115.700 0.027 0.000 2.607 31 S HA 0.932 5.402 4.470 -0.001 0.000 0.303 31 S C 0.154 174.794 174.600 0.067 0.000 1.086 31 S CA -0.017 58.235 58.200 0.087 0.000 0.995 31 S CB 2.076 65.299 63.200 0.038 0.000 1.084 31 S HN 0.990 nan 8.310 nan 0.000 0.507 32 G N 0.625 109.399 108.800 -0.043 0.000 2.403 32 G HA2 0.386 4.345 3.960 -0.001 0.000 0.223 32 G HA3 0.386 4.345 3.960 -0.001 0.000 0.223 32 G C -2.179 172.288 174.900 -0.722 0.000 1.287 32 G CA -0.140 44.787 45.100 -0.288 0.000 0.982 32 G HN 1.188 nan 8.290 nan 0.000 0.471 33 Y N -2.298 117.398 120.300 -1.007 0.000 2.677 33 Y HA 0.843 5.393 4.550 -0.001 0.000 0.334 33 Y C -0.578 175.093 175.900 -0.381 0.000 1.196 33 Y CA -1.203 56.363 58.100 -0.890 0.000 1.059 33 Y CB 1.201 39.520 38.460 -0.235 0.000 1.315 33 Y HN 1.769 nan 8.280 nan 0.000 0.455 34 A N 1.835 124.773 122.820 0.196 0.000 2.375 34 A HA 0.645 4.965 4.320 -0.001 0.000 0.291 34 A C -1.379 176.423 177.584 0.364 0.000 1.160 34 A CA -0.512 51.760 52.037 0.392 0.000 0.747 34 A CB 1.196 20.521 19.000 0.541 0.000 1.170 34 A HN 0.780 nan 8.150 nan 0.000 0.458 35 E N 2.562 122.983 120.200 0.369 0.000 2.199 35 E HA 0.334 4.684 4.350 -0.001 0.000 0.265 35 E C -0.859 175.860 176.600 0.199 0.000 0.882 35 E CA -0.804 55.773 56.400 0.296 0.000 0.759 35 E CB 0.900 30.787 29.700 0.312 0.000 1.148 35 E HN 0.646 nan 8.360 nan 0.000 0.412 36 N N 3.635 122.418 118.700 0.137 0.000 2.483 36 N HA 0.171 4.911 4.740 -0.001 0.000 0.264 36 N C -0.707 174.844 175.510 0.068 0.000 1.197 36 N CA 0.281 53.376 53.050 0.075 0.000 0.927 36 N CB 0.494 38.999 38.487 0.030 0.000 1.065 36 N HN 0.436 nan 8.380 nan 0.000 0.461 37 L N 3.713 124.963 121.223 0.045 0.000 2.344 37 L HA 0.393 4.732 4.340 -0.001 0.000 0.272 37 L C -1.212 175.667 176.870 0.016 0.000 1.035 37 L CA -1.887 52.976 54.840 0.038 0.000 0.807 37 L CB 1.442 43.521 42.059 0.033 0.000 1.237 37 L HN 0.329 nan 8.230 nan 0.000 0.442 38 P HA -0.148 nan 4.420 nan 0.000 0.221 38 P C 0.502 177.801 177.300 -0.002 0.000 1.145 38 P CA 0.921 64.024 63.100 0.005 0.000 0.795 38 P CB 0.055 31.761 31.700 0.009 0.000 0.775 39 D N -2.103 118.295 120.400 -0.004 0.000 2.349 39 D HA 0.065 4.704 4.640 -0.001 0.000 0.224 39 D C 1.481 177.769 176.300 -0.020 0.000 1.029 39 D CA 0.806 54.799 54.000 -0.010 0.000 0.879 39 D CB -0.761 40.033 40.800 -0.009 0.000 0.906 39 D HN 0.228 nan 8.370 nan 0.000 0.528 40 G N -0.044 108.742 108.800 -0.022 0.000 2.213 40 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.226 40 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.226 40 G C 0.443 175.309 174.900 -0.056 0.000 0.992 40 G CA -0.141 44.937 45.100 -0.037 0.000 0.632 40 G HN 0.440 nan 8.290 nan 0.000 0.511 41 R N -0.505 119.967 120.500 -0.046 0.000 2.580 41 R HA 0.652 4.992 4.340 -0.001 0.000 0.267 41 R C -0.298 175.972 176.300 -0.050 0.000 1.125 41 R CA -0.175 55.887 56.100 -0.063 0.000 1.188 41 R CB 1.172 31.447 30.300 -0.041 0.000 1.155 41 R HN 0.127 nan 8.270 nan 0.000 0.586 42 V N 0.601 120.476 119.914 -0.066 0.000 2.577 42 V HA 0.187 4.306 4.120 -0.001 0.000 0.303 42 V C -0.517 175.606 176.094 0.048 0.000 1.042 42 V CA -0.795 61.503 62.300 -0.004 0.000 0.872 42 V CB 1.593 33.383 31.823 -0.054 0.000 0.998 42 V HN 0.718 nan 8.190 nan 0.000 0.423 43 E N 3.698 123.967 120.200 0.114 0.000 2.167 43 E HA 0.583 4.932 4.350 -0.001 0.000 0.284 43 E C -1.473 175.214 176.600 0.145 0.000 1.016 43 E CA -0.355 56.120 56.400 0.126 0.000 0.817 43 E CB 1.559 31.368 29.700 0.181 0.000 1.080 43 E HN 0.511 nan 8.360 nan 0.000 0.397 44 V N 5.161 125.117 119.914 0.070 0.000 2.487 44 V HA 0.380 4.499 4.120 -0.001 0.000 0.298 44 V C -0.450 175.571 176.094 -0.122 0.000 1.028 44 V CA -0.838 61.499 62.300 0.063 0.000 0.860 44 V CB 1.731 33.707 31.823 0.254 0.000 0.991 44 V HN 0.513 nan 8.190 nan 0.000 0.427 45 V N 3.462 123.119 119.914 -0.427 0.000 2.604 45 V HA 0.946 5.065 4.120 -0.001 0.000 0.305 45 V C 0.065 176.031 176.094 -0.212 0.000 1.043 45 V CA -0.330 61.706 62.300 -0.439 0.000 0.888 45 V CB 1.851 33.174 31.823 -0.833 0.000 0.995 45 V HN 1.076 nan 8.190 nan 0.000 0.429 46 A N 4.031 126.819 122.820 -0.053 0.000 2.515 46 A HA 0.887 5.206 4.320 -0.001 0.000 0.298 46 A C -0.980 176.601 177.584 -0.006 0.000 1.059 46 A CA -0.661 51.368 52.037 -0.014 0.000 0.698 46 A CB 1.700 20.663 19.000 -0.061 0.000 1.289 46 A HN 0.774 nan 8.150 nan 0.000 0.404 47 E N 0.318 120.514 120.200 -0.007 0.000 2.248 47 E HA 0.665 5.014 4.350 -0.001 0.000 0.267 47 E C -0.050 176.562 176.600 0.020 0.000 0.877 47 E CA -0.504 55.911 56.400 0.025 0.000 0.759 47 E CB 2.475 32.186 29.700 0.019 0.000 1.182 47 E HN 1.345 nan 8.360 nan 0.000 0.418 48 G N 2.325 111.154 108.800 0.049 0.000 2.333 48 G HA2 0.135 4.094 3.960 -0.001 0.000 0.288 48 G HA3 0.135 4.094 3.960 -0.001 0.000 0.288 48 G C -3.116 171.821 174.900 0.062 0.000 1.286 48 G CA -0.987 44.135 45.100 0.037 0.000 0.865 48 G HN 0.266 nan 8.290 nan 0.000 0.506 49 P HA 0.222 nan 4.420 nan 0.000 0.266 49 P C 0.545 177.885 177.300 0.066 0.000 1.195 49 P CA -0.038 63.087 63.100 0.043 0.000 0.768 49 P CB 1.105 32.820 31.700 0.025 0.000 0.838 50 K N 3.346 123.769 120.400 0.037 0.000 2.044 50 K HA -0.223 4.096 4.320 -0.001 0.000 0.210 50 K C 1.472 178.095 176.600 0.039 0.000 1.049 50 K CA 1.966 58.261 56.287 0.012 0.000 0.927 50 K CB -0.508 31.919 32.500 -0.120 0.000 0.713 50 K HN 0.435 nan 8.250 nan 0.000 0.443 51 E N -0.478 119.735 120.200 0.022 0.000 2.051 51 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 51 E C 2.006 178.653 176.600 0.078 0.000 0.991 51 E CA 1.149 57.568 56.400 0.032 0.000 0.799 51 E CB -0.254 29.452 29.700 0.011 0.000 0.748 51 E HN 0.459 nan 8.360 nan 0.000 0.449 52 A N 1.320 124.188 122.820 0.081 0.000 1.902 52 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 52 A C 2.218 179.913 177.584 0.185 0.000 1.181 52 A CA 1.089 53.188 52.037 0.104 0.000 0.623 52 A CB -0.650 18.387 19.000 0.060 0.000 0.818 52 A HN 0.130 nan 8.150 nan 0.000 0.443 53 L N -0.786 120.570 121.223 0.222 0.000 2.083 53 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 53 L C 2.569 179.700 176.870 0.434 0.000 1.083 53 L CA 1.477 56.538 54.840 0.367 0.000 0.752 53 L CB -0.528 41.817 42.059 0.477 0.000 0.899 53 L HN 0.480 nan 8.230 nan 0.000 0.433 54 E N -0.168 120.234 120.200 0.337 0.000 2.107 54 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 54 E C 2.090 178.823 176.600 0.222 0.000 0.982 54 E CA 0.803 57.378 56.400 0.292 0.000 0.809 54 E CB -0.054 29.743 29.700 0.163 0.000 0.756 54 E HN 0.244 nan 8.360 nan 0.000 0.459 55 L N 0.619 121.956 121.223 0.191 0.000 2.046 55 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 55 L C 2.077 179.104 176.870 0.263 0.000 1.077 55 L CA 1.506 56.439 54.840 0.156 0.000 0.747 55 L CB -0.623 41.514 42.059 0.131 0.000 0.896 55 L HN 0.052 nan 8.230 nan 0.000 0.432 56 F N -0.393 119.661 119.950 0.174 0.000 2.095 56 F HA -0.248 4.279 4.527 0.000 0.000 0.298 56 F C 2.202 178.106 175.800 0.172 0.000 1.104 56 F CA 1.921 60.028 58.000 0.179 0.000 1.232 56 F CB -0.557 38.497 39.000 0.091 0.000 0.987 56 F HN 0.195 nan 8.300 nan 0.000 0.475 57 L N 0.168 121.452 121.223 0.100 0.000 2.083 57 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 57 L C 2.410 179.281 176.870 0.000 0.000 1.083 57 L CA 2.384 57.218 54.840 -0.009 0.000 0.752 57 L CB -1.354 40.785 42.059 0.133 0.000 0.899 57 L HN 0.359 nan 8.230 nan 0.000 0.433 58 H N -1.426 117.623 119.070 -0.035 0.000 2.352 58 H HA -0.199 4.357 4.556 -0.001 0.000 0.299 58 H C 2.181 177.444 175.328 -0.108 0.000 1.097 58 H CA 2.382 58.377 56.048 -0.089 0.000 1.311 58 H CB -0.083 29.588 29.762 -0.152 0.000 1.377 58 H HN 0.491 nan 8.280 nan 0.000 0.504 59 H N -0.081 118.954 119.070 -0.058 0.000 2.353 59 H HA -0.088 4.467 4.556 -0.001 0.000 0.300 59 H C 2.569 177.890 175.328 -0.012 0.000 1.090 59 H CA 1.467 57.487 56.048 -0.048 0.000 1.327 59 H CB -0.229 29.458 29.762 -0.125 0.000 1.383 59 H HN 0.373 nan 8.280 nan 0.000 0.508 60 L N 0.590 121.772 121.223 -0.069 0.000 2.127 60 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 60 L C 2.259 179.180 176.870 0.084 0.000 1.089 60 L CA 1.211 56.047 54.840 -0.007 0.000 0.757 60 L CB -0.277 41.694 42.059 -0.147 0.000 0.899 60 L HN 0.182 nan 8.230 nan 0.000 0.434 61 K N -0.673 119.709 120.400 -0.029 0.000 2.439 61 K HA -0.108 4.212 4.320 -0.001 0.000 0.197 61 K C 1.946 178.507 176.600 -0.066 0.000 1.041 61 K CA 0.598 56.858 56.287 -0.045 0.000 0.970 61 K CB 0.167 32.617 32.500 -0.083 0.000 0.773 61 K HN 0.341 nan 8.250 nan 0.000 0.479 62 Q N -0.478 119.271 119.800 -0.084 0.000 2.388 62 Q HA 0.147 4.487 4.340 -0.001 0.000 0.204 62 Q C 1.089 177.002 176.000 -0.146 0.000 0.946 62 Q CA 0.915 56.654 55.803 -0.106 0.000 0.880 62 Q CB -0.104 28.564 28.738 -0.116 0.000 0.997 62 Q HN 0.272 nan 8.270 nan 0.000 0.552 63 G N 2.707 111.327 108.800 -0.299 0.000 2.855 63 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.352 63 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.352 63 G C -2.521 171.655 174.900 -1.206 0.000 1.415 63 G CA -0.297 44.280 45.100 -0.872 0.000 0.871 63 G HN 0.154 nan 8.290 nan 0.000 0.543 64 P HA 0.197 nan 4.420 nan 0.000 0.274 64 P C 1.057 178.190 177.300 -0.279 0.000 1.260 64 P CA -0.111 62.616 63.100 -0.621 0.000 0.793 64 P CB 0.373 31.849 31.700 -0.374 0.000 1.048 65 R N 0.503 120.918 120.500 -0.141 0.000 2.193 65 R HA -0.006 4.334 4.340 -0.001 0.000 0.229 65 R C 1.590 177.850 176.300 -0.065 0.000 1.110 65 R CA 1.240 57.290 56.100 -0.082 0.000 0.988 65 R CB -0.902 29.373 30.300 -0.041 0.000 0.871 65 R HN 0.349 nan 8.270 nan 0.000 0.458 66 L N 0.821 122.007 121.223 -0.062 0.000 2.567 66 L HA 0.297 4.637 4.340 -0.001 0.000 0.225 66 L C 1.005 177.848 176.870 -0.045 0.000 1.119 66 L CA -0.233 54.582 54.840 -0.042 0.000 0.871 66 L CB -0.044 41.998 42.059 -0.028 0.000 1.036 66 L HN 0.213 nan 8.230 nan 0.000 0.459 67 A N 0.780 123.563 122.820 -0.061 0.000 2.351 67 A HA 0.476 4.795 4.320 -0.001 0.000 0.257 67 A C 0.084 177.635 177.584 -0.055 0.000 1.087 67 A CA -0.139 51.870 52.037 -0.046 0.000 0.798 67 A CB 0.337 19.332 19.000 -0.008 0.000 1.033 67 A HN 0.178 nan 8.150 nan 0.000 0.488 68 R N 1.804 122.271 120.500 -0.056 0.000 2.487 68 R HA 0.290 4.629 4.340 -0.001 0.000 0.288 68 R C -1.473 174.789 176.300 -0.063 0.000 1.394 68 R CA -0.433 55.635 56.100 -0.054 0.000 1.155 68 R CB 0.844 31.117 30.300 -0.046 0.000 1.156 68 R HN 0.430 nan 8.270 nan 0.000 0.553 69 V N 3.582 123.461 119.914 -0.058 0.000 2.439 69 V HA 0.038 4.158 4.120 -0.001 0.000 0.271 69 V C 1.552 177.614 176.094 -0.053 0.000 1.040 69 V CA 0.223 62.484 62.300 -0.065 0.000 1.002 69 V CB 0.966 32.770 31.823 -0.032 0.000 1.000 69 V HN 0.605 nan 8.190 nan 0.000 0.477 70 E N 3.505 123.669 120.200 -0.059 0.000 2.028 70 E HA 0.236 4.585 4.350 -0.001 0.000 0.190 70 E C 0.668 177.247 176.600 -0.034 0.000 0.984 70 E CA 1.224 57.598 56.400 -0.043 0.000 0.800 70 E CB 0.265 29.939 29.700 -0.044 0.000 0.758 70 E HN 0.819 nan 8.360 nan 0.000 0.448 71 A N -0.041 122.755 122.820 -0.040 0.000 2.608 71 A HA 0.504 4.824 4.320 -0.001 0.000 0.292 71 A C -1.532 176.032 177.584 -0.034 0.000 1.066 71 A CA -0.670 51.350 52.037 -0.028 0.000 0.676 71 A CB 1.807 20.794 19.000 -0.022 0.000 1.277 71 A HN -0.034 nan 8.150 nan 0.000 0.413 72 V N 1.850 121.750 119.914 -0.023 0.000 2.380 72 V HA 0.340 4.459 4.120 -0.001 0.000 0.286 72 V C -0.393 175.685 176.094 -0.027 0.000 1.015 72 V CA -0.342 61.942 62.300 -0.027 0.000 0.834 72 V CB 1.098 32.909 31.823 -0.019 0.000 1.009 72 V HN 0.885 nan 8.190 nan 0.000 0.428 73 E N 3.391 123.571 120.200 -0.033 0.000 2.194 73 E HA 0.510 4.860 4.350 -0.001 0.000 0.284 73 E C -0.326 176.235 176.600 -0.064 0.000 1.035 73 E CA -0.312 56.069 56.400 -0.033 0.000 0.836 73 E CB 2.001 31.687 29.700 -0.024 0.000 1.070 73 E HN 0.630 nan 8.360 nan 0.000 0.401 74 V N 0.399 120.262 119.914 -0.084 0.000 2.864 74 V HA 0.541 4.660 4.120 -0.001 0.000 0.314 74 V C -0.720 175.256 176.094 -0.197 0.000 1.073 74 V CA -0.842 61.342 62.300 -0.193 0.000 0.956 74 V CB 1.907 33.542 31.823 -0.314 0.000 1.023 74 V HN 0.611 nan 8.190 nan 0.000 0.435 75 Q N 1.903 121.534 119.800 -0.282 0.000 2.423 75 Q HA 0.535 4.874 4.340 -0.001 0.000 0.278 75 Q C -1.990 173.810 176.000 -0.333 0.000 1.097 75 Q CA -0.351 55.341 55.803 -0.186 0.000 0.809 75 Q CB 3.170 31.876 28.738 -0.054 0.000 1.391 75 Q HN 0.855 nan 8.270 nan 0.000 0.428 76 W N 0.393 121.711 121.300 0.031 0.000 2.478 76 W HA 0.692 5.352 4.660 -0.001 0.000 0.318 76 W C 0.388 176.922 176.519 0.025 0.000 1.062 76 W CA -0.396 56.967 57.345 0.031 0.000 1.210 76 W CB 1.657 31.135 29.460 0.030 0.000 1.325 76 W HN 0.775 nan 8.180 nan 0.000 0.496 77 G N 0.853 109.788 108.800 0.225 0.000 3.058 77 G HA2 0.539 4.498 3.960 -0.001 0.000 0.282 77 G HA3 0.539 4.498 3.960 -0.001 0.000 0.282 77 G C -1.150 173.824 174.900 0.123 0.000 1.248 77 G CA -0.758 44.425 45.100 0.139 0.000 0.822 77 G HN 0.212 nan 8.290 nan 0.000 0.579 78 E N 0.901 121.150 120.200 0.081 0.000 2.214 78 E HA 0.293 4.642 4.350 -0.001 0.000 0.274 78 E C -0.472 176.161 176.600 0.055 0.000 0.977 78 E CA -0.341 56.098 56.400 0.066 0.000 0.827 78 E CB 2.065 31.794 29.700 0.049 0.000 1.130 78 E HN 0.487 nan 8.360 nan 0.000 0.394 79 E N 0.745 120.976 120.200 0.051 0.000 2.376 79 E HA 0.178 4.528 4.350 -0.001 0.000 0.266 79 E C 0.164 176.782 176.600 0.029 0.000 1.009 79 E CA -0.050 56.374 56.400 0.040 0.000 0.902 79 E CB 0.796 30.518 29.700 0.037 0.000 0.972 79 E HN 0.541 nan 8.360 nan 0.000 0.439 80 A N 2.861 125.696 122.820 0.025 0.000 2.303 80 A HA 0.337 4.657 4.320 -0.001 0.000 0.217 80 A C 1.356 178.948 177.584 0.013 0.000 1.205 80 A CA 0.452 52.501 52.037 0.019 0.000 0.875 80 A CB 0.138 19.150 19.000 0.021 0.000 0.910 80 A HN 0.824 nan 8.150 nan 0.000 0.501 81 G N -0.398 108.411 108.800 0.014 0.000 2.141 81 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.195 81 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.195 81 G C -0.009 174.895 174.900 0.006 0.000 1.012 81 G CA -0.024 45.081 45.100 0.009 0.000 0.696 81 G HN 0.372 nan 8.290 nan 0.000 0.508 82 L N -0.591 120.639 121.223 0.011 0.000 2.483 82 L HA 0.551 4.891 4.340 -0.001 0.000 0.275 82 L C 0.608 177.483 176.870 0.010 0.000 1.220 82 L CA 0.144 54.990 54.840 0.010 0.000 0.833 82 L CB 0.870 42.940 42.059 0.019 0.000 1.102 82 L HN 0.163 nan 8.230 nan 0.000 0.490 83 K N 1.134 121.539 120.400 0.008 0.000 2.535 83 K HA 0.642 4.961 4.320 -0.001 0.000 0.251 83 K C -0.523 176.095 176.600 0.031 0.000 0.942 83 K CA 0.367 56.664 56.287 0.017 0.000 0.798 83 K CB 1.813 34.318 32.500 0.009 0.000 1.267 83 K HN 0.768 nan 8.250 nan 0.000 0.434 84 G N 2.135 110.967 108.800 0.054 0.000 2.829 84 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.628 84 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.628 84 G C -1.525 173.464 174.900 0.148 0.000 1.412 84 G CA -0.386 44.769 45.100 0.093 0.000 0.864 84 G HN 0.551 nan 8.290 nan 0.000 0.544 85 F N 2.144 122.122 119.950 0.047 0.000 2.477 85 F HA 0.634 5.160 4.527 -0.001 0.000 0.335 85 F C 0.173 176.061 175.800 0.147 0.000 1.130 85 F CA -0.737 57.309 58.000 0.075 0.000 0.948 85 F CB 1.463 40.462 39.000 -0.002 0.000 1.154 85 F HN 0.796 nan 8.300 nan 0.000 0.439 86 H N 6.088 125.082 119.070 -0.127 0.000 2.495 86 H HA 0.667 5.222 4.556 -0.001 0.000 0.348 86 H C -1.463 173.907 175.328 0.070 0.000 1.113 86 H CA -0.661 55.399 56.048 0.020 0.000 1.195 86 H CB 1.934 31.677 29.762 -0.031 0.000 1.521 86 H HN 0.569 nan 8.280 nan 0.000 0.509 87 V N 3.456 123.131 119.914 -0.399 0.000 2.612 87 V HA 0.579 4.698 4.120 -0.001 0.000 0.301 87 V C -1.299 174.542 176.094 -0.422 0.000 1.046 87 V CA -0.539 61.633 62.300 -0.214 0.000 0.946 87 V CB 1.350 33.178 31.823 0.008 0.000 1.003 87 V HN 0.748 nan 8.190 nan 0.000 0.459 88 Y N 0.000 120.178 120.300 -0.203 0.000 2.660 88 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 88 Y CA 0.000 58.051 58.100 -0.081 0.000 1.940 88 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 88 Y HN 0.000 nan 8.280 nan 0.000 0.758