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 1lx5_1_A DATA FIRST_RESID 36 DATA SEQUENCE QAcKKHELYV SFRDLGWQDW IIAPEGYAAY YcEGEcAFPL NSYMNATNHA DATA SEQUENCE IVQTLVHFIN PETVPKPCcA PTQLNAISVL YFDDSSNVIL KKYRNMVVRA DATA SEQUENCE cGcH 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 176.001 176.000 0.002 0.000 1.003 36 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 36 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 37 A N 1.266 124.079 122.820 -0.010 0.000 2.429 37 A HA 0.277 4.597 4.320 0.000 0.000 0.242 37 A C 0.576 178.171 177.584 0.019 0.000 1.088 37 A CA 0.357 52.386 52.037 -0.014 0.000 0.784 37 A CB 0.096 19.082 19.000 -0.024 0.000 1.038 37 A HN 0.491 nan 8.150 nan 0.000 0.501 38 c N 1.262 119.874 118.600 0.019 0.000 2.632 38 c HA 0.569 5.139 4.570 0.000 0.000 0.415 38 c C 0.154 174.288 174.090 0.073 0.000 1.332 38 c CA -0.184 56.162 56.329 0.028 0.000 1.874 38 c CB -1.521 40.981 42.510 -0.014 0.000 2.596 38 c HN 0.739 nan 8.230 nan 0.000 0.590 39 K N 3.637 124.087 120.400 0.082 0.000 2.556 39 K HA 0.339 4.659 4.320 0.000 0.000 0.274 39 K C -1.449 175.162 176.600 0.020 0.000 0.966 39 K CA -0.787 55.528 56.287 0.047 0.000 0.865 39 K CB 1.840 34.318 32.500 -0.038 0.000 1.444 39 K HN 0.759 nan 8.250 nan 0.000 0.433 40 K N 1.696 122.051 120.400 -0.074 0.000 2.185 40 K HA 0.252 4.572 4.320 0.000 0.000 0.271 40 K C -1.077 175.450 176.600 -0.122 0.000 1.013 40 K CA -0.061 56.172 56.287 -0.090 0.000 0.943 40 K CB 0.635 33.025 32.500 -0.183 0.000 0.998 40 K HN 0.540 nan 8.250 nan 0.000 0.468 41 H N 0.638 119.520 119.070 -0.314 0.000 2.865 41 H HA 0.240 4.796 4.556 0.000 0.000 0.372 41 H C -0.877 174.469 175.328 0.030 0.000 1.173 41 H CA -0.728 55.175 56.048 -0.243 0.000 1.147 41 H CB 1.506 30.887 29.762 -0.635 0.000 1.805 41 H HN 0.608 nan 8.280 nan 0.000 0.553 42 E N 1.462 121.840 120.200 0.296 0.000 2.373 42 E HA 0.379 4.729 4.350 0.000 0.000 0.263 42 E C -0.667 176.072 176.600 0.231 0.000 1.073 42 E CA -0.455 56.103 56.400 0.264 0.000 0.894 42 E CB 1.514 31.294 29.700 0.134 0.000 1.008 42 E HN 0.274 nan 8.360 nan 0.000 0.420 43 L N 2.977 124.211 121.223 0.018 0.000 2.795 43 L HA 0.245 4.585 4.340 0.000 0.000 0.260 43 L C -2.014 174.745 176.870 -0.185 0.000 0.935 43 L CA -0.757 54.081 54.840 -0.003 0.000 0.985 43 L CB 1.051 43.154 42.059 0.073 0.000 1.433 43 L HN 0.668 nan 8.230 nan 0.000 0.447 44 Y N 5.221 125.350 120.300 -0.286 0.000 2.341 44 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 44 Y C -0.533 175.121 175.900 -0.410 0.000 0.997 44 Y CA -0.256 57.624 58.100 -0.368 0.000 1.149 44 Y CB 1.387 39.689 38.460 -0.264 0.000 1.171 44 Y HN 0.356 nan 8.280 nan 0.000 0.494 45 V N 5.141 124.457 119.914 -0.996 0.000 2.686 45 V HA 0.326 4.446 4.120 0.000 0.000 0.295 45 V C -0.097 175.428 176.094 -0.949 0.000 1.057 45 V CA -0.535 61.252 62.300 -0.854 0.000 1.012 45 V CB 1.537 32.799 31.823 -0.935 0.000 1.006 45 V HN 0.793 nan 8.190 nan 0.000 0.477 46 S N 2.729 118.135 115.700 -0.490 0.000 2.640 46 S HA 0.440 4.910 4.470 0.000 0.000 0.320 46 S C 0.509 174.944 174.600 -0.275 0.000 1.097 46 S CA -0.537 57.491 58.200 -0.287 0.000 1.092 46 S CB 0.396 63.596 63.200 -0.000 0.000 0.988 46 S HN 0.411 nan 8.310 nan 0.000 0.470 47 F N 3.625 123.528 119.950 -0.079 0.000 2.202 47 F HA -0.012 4.515 4.527 0.000 0.000 0.301 47 F C 2.416 178.191 175.800 -0.042 0.000 1.082 47 F CA 1.067 59.026 58.000 -0.068 0.000 1.313 47 F CB -0.542 38.538 39.000 0.133 0.000 1.024 47 F HN 0.566 nan 8.300 nan 0.000 0.495 48 R N 0.618 121.226 120.500 0.181 0.000 2.171 48 R HA -0.207 4.133 4.340 0.000 0.000 0.226 48 R C 2.029 178.345 176.300 0.027 0.000 1.113 48 R CA 2.135 58.302 56.100 0.112 0.000 0.887 48 R CB -0.803 29.547 30.300 0.083 0.000 0.830 48 R HN 0.132 nan 8.270 nan 0.000 0.432 49 D N 0.431 120.817 120.400 -0.024 0.000 2.172 49 D HA -0.213 4.427 4.640 0.000 0.000 0.196 49 D C 1.834 178.047 176.300 -0.146 0.000 0.999 49 D CA 1.164 55.119 54.000 -0.076 0.000 0.856 49 D CB -0.152 40.590 40.800 -0.097 0.000 0.934 49 D HN 0.255 nan 8.370 nan 0.000 0.453 50 L N -0.712 120.361 121.223 -0.249 0.000 2.362 50 L HA -0.047 4.293 4.340 0.000 0.000 0.219 50 L C 1.786 178.410 176.870 -0.411 0.000 1.134 50 L CA 0.957 55.502 54.840 -0.493 0.000 0.807 50 L CB -0.027 41.442 42.059 -0.984 0.000 0.927 50 L HN 0.257 nan 8.230 nan 0.000 0.447 51 G N -2.055 106.663 108.800 -0.137 0.000 2.232 51 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 51 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 51 G C 0.221 175.282 174.900 0.269 0.000 0.996 51 G CA 0.006 45.143 45.100 0.062 0.000 0.626 51 G HN 0.246 nan 8.290 nan 0.000 0.509 52 W N 3.246 124.607 121.300 0.102 0.000 3.434 52 W HA 0.271 4.931 4.660 0.000 0.000 0.297 52 W C 2.176 178.760 176.519 0.108 0.000 1.295 52 W CA 0.479 57.871 57.345 0.078 0.000 1.731 52 W CB -0.599 28.911 29.460 0.084 0.000 1.070 52 W HN 0.632 nan 8.180 nan 0.000 0.726 53 Q N 1.040 121.020 119.800 0.300 0.000 2.170 53 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 53 Q C 0.867 177.034 176.000 0.277 0.000 0.976 53 Q CA 2.035 57.995 55.803 0.262 0.000 0.858 53 Q CB -1.172 27.683 28.738 0.196 0.000 0.907 53 Q HN 0.347 nan 8.270 nan 0.000 0.433 54 D N -1.465 119.101 120.400 0.278 0.000 2.355 54 D HA -0.095 4.545 4.640 0.000 0.000 0.218 54 D C 1.240 178.006 176.300 0.776 0.000 1.004 54 D CA 0.215 54.456 54.000 0.402 0.000 0.880 54 D CB -0.596 40.364 40.800 0.267 0.000 0.911 54 D HN 0.447 nan 8.370 nan 0.000 0.528 55 W N 0.364 121.753 121.300 0.149 0.000 2.866 55 W HA 0.302 4.962 4.660 0.000 0.000 0.258 55 W C 0.486 177.075 176.519 0.115 0.000 1.183 55 W CA -0.489 56.947 57.345 0.152 0.000 1.451 55 W CB 1.056 30.514 29.460 -0.004 0.000 0.959 55 W HN -0.255 nan 8.180 nan 0.000 0.622 56 I N 1.475 122.175 120.570 0.217 0.000 2.472 56 I HA 0.053 4.223 4.170 0.000 0.000 0.290 56 I C 0.814 176.949 176.117 0.032 0.000 1.016 56 I CA 0.119 61.425 61.300 0.009 0.000 1.348 56 I CB 1.646 39.495 38.000 -0.252 0.000 1.417 56 I HN -0.102 nan 8.210 nan 0.000 0.521 57 I N 4.236 124.759 120.570 -0.078 0.000 3.462 57 I HA 0.228 4.398 4.170 0.000 0.000 0.290 57 I C 0.627 176.729 176.117 -0.024 0.000 1.236 57 I CA 0.405 61.648 61.300 -0.094 0.000 1.418 57 I CB 0.466 38.289 38.000 -0.295 0.000 1.102 57 I HN 0.709 nan 8.210 nan 0.000 0.441 58 A N 0.710 123.514 122.820 -0.027 0.000 2.590 58 A HA 0.554 4.874 4.320 0.000 0.000 0.296 58 A C -2.834 174.772 177.584 0.037 0.000 1.050 58 A CA -0.839 51.218 52.037 0.034 0.000 0.697 58 A CB 0.833 19.834 19.000 0.002 0.000 1.277 58 A HN -0.215 nan 8.150 nan 0.000 0.411 59 P HA 0.378 nan 4.420 nan 0.000 0.297 59 P C 0.101 177.603 177.300 0.337 0.000 1.307 59 P CA -0.038 63.188 63.100 0.209 0.000 0.773 59 P CB 1.186 33.013 31.700 0.213 0.000 1.265 60 E N -1.242 119.134 120.200 0.295 0.000 2.371 60 E HA 0.212 4.562 4.350 0.000 0.000 0.194 60 E C 0.817 177.600 176.600 0.305 0.000 1.012 60 E CA 0.432 57.022 56.400 0.317 0.000 0.860 60 E CB -0.005 29.828 29.700 0.222 0.000 0.811 60 E HN 0.667 nan 8.360 nan 0.000 0.502 61 G N -0.424 108.473 108.800 0.162 0.000 2.338 61 G HA2 0.343 4.303 3.960 0.000 0.000 0.295 61 G HA3 0.343 4.303 3.960 0.000 0.000 0.295 61 G C -1.986 172.601 174.900 -0.522 0.000 1.461 61 G CA -0.717 44.117 45.100 -0.444 0.000 0.817 61 G HN 0.108 nan 8.290 nan 0.000 0.556 62 Y N -1.656 117.890 120.300 -1.257 0.000 2.625 62 Y HA 0.834 5.384 4.550 0.000 0.000 0.338 62 Y C -0.046 175.469 175.900 -0.642 0.000 1.123 62 Y CA -1.376 56.334 58.100 -0.650 0.000 1.046 62 Y CB 1.389 39.670 38.460 -0.298 0.000 1.299 62 Y HN 1.272 nan 8.280 nan 0.000 0.464 63 A N 1.310 124.037 122.820 -0.155 0.000 2.376 63 A HA 0.629 4.949 4.320 0.000 0.000 0.298 63 A C 0.599 177.990 177.584 -0.321 0.000 1.271 63 A CA 0.199 52.053 52.037 -0.306 0.000 0.926 63 A CB -0.611 18.287 19.000 -0.170 0.000 1.141 63 A HN 1.346 nan 8.150 nan 0.000 0.539 64 A N 3.075 125.547 122.820 -0.580 0.000 1.944 64 A HA 0.555 4.875 4.320 0.000 0.000 0.207 64 A C 0.413 178.083 177.584 0.143 0.000 1.265 64 A CA 0.803 52.691 52.037 -0.248 0.000 0.712 64 A CB -0.366 18.265 19.000 -0.614 0.000 0.915 64 A HN 1.212 nan 8.150 nan 0.000 0.470 65 Y N -3.226 117.094 120.300 0.034 0.000 2.500 65 Y HA 0.002 4.552 4.550 0.000 0.000 0.115 65 Y C -0.297 175.759 175.900 0.259 0.000 1.696 65 Y CA 0.512 58.696 58.100 0.141 0.000 1.423 65 Y CB -1.349 37.156 38.460 0.075 0.000 2.068 65 Y HN 1.251 nan 8.280 nan 0.000 0.253 66 Y N -3.403 117.028 120.300 0.218 0.000 2.661 66 Y HA 0.626 5.176 4.550 0.000 0.000 0.339 66 Y C -1.222 174.731 175.900 0.089 0.000 1.186 66 Y CA -1.998 56.157 58.100 0.092 0.000 1.137 66 Y CB 0.180 38.650 38.460 0.016 0.000 1.354 66 Y HN 0.877 nan 8.280 nan 0.000 0.469 67 c N 1.903 120.522 118.600 0.031 0.000 2.335 67 c HA 0.903 5.473 4.570 0.000 0.000 0.363 67 c C -0.285 173.761 174.090 -0.075 0.000 1.198 67 c CA -0.057 56.233 56.329 -0.064 0.000 2.279 67 c CB 1.059 43.550 42.510 -0.032 0.000 2.334 67 c HN 0.925 nan 8.230 nan 0.000 0.559 68 E N -0.330 119.820 120.200 -0.083 0.000 2.584 68 E HA 0.490 4.840 4.350 0.000 0.000 0.295 68 E C -0.857 175.746 176.600 0.005 0.000 1.109 68 E CA 0.113 56.466 56.400 -0.078 0.000 0.900 68 E CB 1.097 30.664 29.700 -0.222 0.000 1.195 68 E HN 1.434 nan 8.360 nan 0.000 0.433 69 G N 2.358 111.160 108.800 0.003 0.000 2.333 69 G HA2 0.112 4.072 3.960 0.000 0.000 0.330 69 G HA3 0.112 4.072 3.960 0.000 0.000 0.330 69 G C -1.372 173.513 174.900 -0.026 0.000 1.465 69 G CA -0.507 44.603 45.100 0.017 0.000 0.996 69 G HN 0.581 nan 8.290 nan 0.000 0.655 70 E N -1.284 118.890 120.200 -0.042 0.000 2.374 70 E HA 0.522 4.873 4.350 0.000 0.000 0.260 70 E C -0.386 176.139 176.600 -0.124 0.000 1.101 70 E CA -0.418 55.927 56.400 -0.092 0.000 0.907 70 E CB 1.062 30.696 29.700 -0.110 0.000 1.014 70 E HN 0.511 nan 8.360 nan 0.000 0.427 71 c N 3.802 122.293 118.600 -0.182 0.000 3.169 71 c HA 0.659 5.229 4.570 0.000 0.000 0.232 71 c C -0.125 173.783 174.090 -0.304 0.000 1.316 71 c CA -0.314 55.905 56.329 -0.183 0.000 1.545 71 c CB -1.060 41.363 42.510 -0.146 0.000 1.785 71 c HN 0.616 nan 8.230 nan 0.000 0.454 72 A N 1.161 123.733 122.820 -0.414 0.000 2.344 72 A HA 0.916 5.236 4.320 0.000 0.000 0.307 72 A C -0.159 177.151 177.584 -0.457 0.000 1.151 72 A CA -0.640 50.931 52.037 -0.776 0.000 0.842 72 A CB 0.338 18.237 19.000 -1.834 0.000 1.350 72 A HN 0.680 nan 8.150 nan 0.000 0.459 73 F N 0.117 120.021 119.950 -0.078 0.000 2.568 73 F HA 0.299 4.826 4.527 0.000 0.000 0.394 73 F C -1.789 173.933 175.800 -0.130 0.000 1.032 73 F CA -1.028 56.868 58.000 -0.172 0.000 1.242 73 F CB -0.769 38.068 39.000 -0.273 0.000 0.966 73 F HN 0.259 nan 8.300 nan 0.000 0.560 74 P HA 0.293 nan 4.420 nan 0.000 0.297 74 P C -1.043 176.238 177.300 -0.032 0.000 1.331 74 P CA -0.580 62.503 63.100 -0.029 0.000 0.803 74 P CB 1.965 33.643 31.700 -0.036 0.000 0.929 75 L N 4.843 126.040 121.223 -0.044 0.000 2.485 75 L HA 0.127 4.467 4.340 0.000 0.000 0.279 75 L C 1.122 177.980 176.870 -0.019 0.000 1.124 75 L CA 0.216 55.029 54.840 -0.046 0.000 0.888 75 L CB -0.639 41.392 42.059 -0.047 0.000 1.217 75 L HN 0.494 nan 8.230 nan 0.000 0.464 76 N N 1.645 120.341 118.700 -0.008 0.000 2.452 76 N HA 0.400 5.140 4.740 0.000 0.000 0.296 76 N C -0.022 175.504 175.510 0.027 0.000 1.304 76 N CA -0.465 52.590 53.050 0.009 0.000 0.956 76 N CB 0.243 38.737 38.487 0.012 0.000 1.106 76 N HN 0.552 nan 8.380 nan 0.000 0.555 77 S N -2.134 113.589 115.700 0.038 0.000 2.611 77 S HA -0.110 4.360 4.470 0.000 0.000 0.252 77 S C 0.180 174.846 174.600 0.110 0.000 1.369 77 S CA -0.204 58.029 58.200 0.055 0.000 0.975 77 S CB -0.386 62.847 63.200 0.055 0.000 0.937 77 S HN 0.860 nan 8.310 nan 0.000 0.584 78 Y N -0.572 119.715 120.300 -0.022 0.000 3.825 78 Y HA -0.183 4.367 4.550 0.000 0.000 0.221 78 Y C 0.329 176.209 175.900 -0.034 0.000 1.195 78 Y CA 0.707 58.789 58.100 -0.029 0.000 1.699 78 Y CB -1.653 36.786 38.460 -0.034 0.000 1.531 78 Y HN 0.586 nan 8.280 nan 0.000 0.640 79 M N -0.411 119.214 119.600 0.042 0.000 2.314 79 M HA 0.206 4.686 4.480 0.000 0.000 0.383 79 M C 0.497 176.795 176.300 -0.003 0.000 0.984 79 M CA 0.211 55.525 55.300 0.023 0.000 0.982 79 M CB -0.204 32.409 32.600 0.022 0.000 1.745 79 M HN 0.245 nan 8.290 nan 0.000 0.600 80 N N 2.209 120.899 118.700 -0.016 0.000 2.718 80 N HA -0.166 4.574 4.740 0.000 0.000 0.268 80 N C 0.008 175.544 175.510 0.044 0.000 0.965 80 N CA 0.896 53.944 53.050 -0.003 0.000 0.817 80 N CB -1.118 37.350 38.487 -0.030 0.000 0.914 80 N HN 0.478 nan 8.380 nan 0.000 0.558 81 A N 0.082 122.928 122.820 0.042 0.000 2.286 81 A HA 0.646 4.966 4.320 0.000 0.000 0.286 81 A C 0.930 178.549 177.584 0.058 0.000 1.097 81 A CA -0.162 51.915 52.037 0.068 0.000 0.821 81 A CB 0.658 19.682 19.000 0.040 0.000 1.076 81 A HN 0.389 nan 8.150 nan 0.000 0.490 82 T N -0.425 114.172 114.554 0.072 0.000 2.918 82 T HA 0.248 4.598 4.350 0.000 0.000 0.283 82 T C 0.827 175.559 174.700 0.054 0.000 1.001 82 T CA -0.707 61.422 62.100 0.050 0.000 1.041 82 T CB 0.722 69.616 68.868 0.044 0.000 1.028 82 T HN 0.533 nan 8.240 nan 0.000 0.511 83 N N 0.839 119.566 118.700 0.046 0.000 2.094 83 N HA -0.223 4.517 4.740 0.000 0.000 0.191 83 N C 1.654 177.188 175.510 0.040 0.000 1.023 83 N CA 1.581 54.652 53.050 0.035 0.000 0.857 83 N CB -0.869 37.640 38.487 0.037 0.000 1.013 83 N HN 0.817 nan 8.380 nan 0.000 0.426 84 H N 0.651 119.725 119.070 0.008 0.000 2.492 84 H HA -0.060 4.496 4.556 0.000 0.000 0.296 84 H C 1.497 176.841 175.328 0.026 0.000 1.095 84 H CA 1.472 57.528 56.048 0.014 0.000 1.281 84 H CB 0.238 30.003 29.762 0.005 0.000 1.374 84 H HN 0.246 nan 8.280 nan 0.000 0.545 85 A N 0.439 123.267 122.820 0.015 0.000 2.021 85 A HA 0.063 4.383 4.320 0.000 0.000 0.216 85 A C 2.585 180.139 177.584 -0.051 0.000 1.163 85 A CA 0.436 52.472 52.037 -0.002 0.000 0.676 85 A CB -0.218 18.828 19.000 0.077 0.000 0.818 85 A HN 0.390 nan 8.150 nan 0.000 0.453 86 I N -0.778 119.768 120.570 -0.040 0.000 2.333 86 I HA -0.126 4.044 4.170 0.000 0.000 0.246 86 I C 2.253 178.347 176.117 -0.038 0.000 1.106 86 I CA 0.620 61.904 61.300 -0.026 0.000 1.411 86 I CB -0.306 37.688 38.000 -0.011 0.000 1.082 86 I HN 0.100 nan 8.210 nan 0.000 0.420 87 V N 0.784 120.649 119.914 -0.081 0.000 2.261 87 V HA -0.342 3.778 4.120 0.000 0.000 0.246 87 V C 2.550 178.596 176.094 -0.081 0.000 1.047 87 V CA 2.189 64.442 62.300 -0.078 0.000 1.015 87 V CB -0.715 31.040 31.823 -0.114 0.000 0.642 87 V HN 0.504 nan 8.190 nan 0.000 0.446 88 Q N -0.595 119.085 119.800 -0.199 0.000 2.096 88 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 88 Q C 2.261 178.276 176.000 0.026 0.000 0.982 88 Q CA 2.273 58.006 55.803 -0.116 0.000 0.850 88 Q CB -0.235 28.390 28.738 -0.189 0.000 0.901 88 Q HN 0.684 nan 8.270 nan 0.000 0.422 89 T N 1.965 116.527 114.554 0.013 0.000 2.597 89 T HA -0.189 4.161 4.350 0.000 0.000 0.267 89 T C 1.723 176.547 174.700 0.207 0.000 1.053 89 T CA 1.754 63.909 62.100 0.092 0.000 1.165 89 T CB -0.233 68.656 68.868 0.035 0.000 0.863 89 T HN 0.265 nan 8.240 nan 0.000 0.427 90 L N 1.005 122.314 121.223 0.143 0.000 2.093 90 L HA -0.002 4.338 4.340 0.000 0.000 0.208 90 L C 2.688 179.707 176.870 0.248 0.000 1.085 90 L CA 1.143 56.117 54.840 0.223 0.000 0.755 90 L CB -2.180 39.977 42.059 0.164 0.000 0.904 90 L HN 0.182 nan 8.230 nan 0.000 0.435 91 V N 0.370 120.380 119.914 0.160 0.000 2.231 91 V HA -0.369 3.751 4.120 0.000 0.000 0.248 91 V C 2.649 178.853 176.094 0.183 0.000 1.054 91 V CA 2.255 64.633 62.300 0.130 0.000 1.015 91 V CB -0.914 30.962 31.823 0.089 0.000 0.638 91 V HN 0.485 nan 8.190 nan 0.000 0.444 92 H N -0.297 118.853 119.070 0.134 0.000 2.272 92 H HA -0.328 4.228 4.556 0.000 0.000 0.289 92 H C 1.951 177.392 175.328 0.189 0.000 1.100 92 H CA 2.747 58.895 56.048 0.166 0.000 1.209 92 H CB -0.571 29.327 29.762 0.227 0.000 1.348 92 H HN 0.433 nan 8.280 nan 0.000 0.481 93 F N -0.262 119.774 119.950 0.143 0.000 2.250 93 F HA -0.129 4.398 4.527 0.000 0.000 0.301 93 F C 1.865 177.615 175.800 -0.082 0.000 1.077 93 F CA 1.105 59.110 58.000 0.009 0.000 1.348 93 F CB -0.103 38.954 39.000 0.095 0.000 1.040 93 F HN 0.184 nan 8.300 nan 0.000 0.509 94 I N -0.113 120.397 120.570 -0.100 0.000 3.158 94 I HA -0.179 3.991 4.170 0.000 0.000 0.224 94 I C 0.687 176.699 176.117 -0.174 0.000 1.041 94 I CA 0.512 61.703 61.300 -0.182 0.000 1.433 94 I CB -0.418 37.557 38.000 -0.043 0.000 1.288 94 I HN -0.109 nan 8.210 nan 0.000 0.424 95 N N 2.334 120.974 118.700 -0.101 0.000 2.949 95 N HA 0.155 4.895 4.740 0.000 0.000 0.243 95 N C -1.925 173.496 175.510 -0.149 0.000 1.113 95 N CA -1.824 51.156 53.050 -0.116 0.000 0.980 95 N CB 0.806 39.255 38.487 -0.064 0.000 1.256 95 N HN 0.121 nan 8.380 nan 0.000 0.508 96 P HA -0.117 nan 4.420 nan 0.000 0.227 96 P C 0.427 177.630 177.300 -0.161 0.000 1.145 96 P CA 0.842 63.617 63.100 -0.542 0.000 0.769 96 P CB 0.660 32.064 31.700 -0.495 0.000 0.769 97 E N -0.534 119.610 120.200 -0.092 0.000 2.371 97 E HA -0.016 4.334 4.350 0.000 0.000 0.194 97 E C 1.640 178.250 176.600 0.016 0.000 1.012 97 E CA 0.894 57.280 56.400 -0.023 0.000 0.860 97 E CB -0.575 29.107 29.700 -0.030 0.000 0.811 97 E HN 0.369 nan 8.360 nan 0.000 0.502 98 T N -0.024 114.543 114.554 0.022 0.000 3.000 98 T HA 0.073 4.423 4.350 0.000 0.000 0.233 98 T C 1.036 175.790 174.700 0.090 0.000 1.036 98 T CA 0.115 62.246 62.100 0.051 0.000 1.333 98 T CB -0.327 68.567 68.868 0.044 0.000 1.048 98 T HN 0.025 nan 8.240 nan 0.000 0.425 99 V N 4.808 124.797 119.914 0.125 0.000 2.617 99 V HA 0.451 4.571 4.120 0.000 0.000 0.298 99 V C -2.285 173.962 176.094 0.255 0.000 1.048 99 V CA -2.619 59.773 62.300 0.154 0.000 0.964 99 V CB 1.508 33.414 31.823 0.139 0.000 1.004 99 V HN 0.269 nan 8.190 nan 0.000 0.466 100 P HA 0.232 nan 4.420 nan 0.000 0.275 100 P C -1.187 176.086 177.300 -0.047 0.000 1.266 100 P CA -0.480 62.702 63.100 0.136 0.000 0.793 100 P CB 0.594 32.334 31.700 0.068 0.000 1.074 101 K N 0.565 120.766 120.400 -0.332 0.000 2.258 101 K HA 0.301 4.621 4.320 0.000 0.000 0.264 101 K C -2.012 174.513 176.600 -0.125 0.000 1.007 101 K CA -1.435 54.647 56.287 -0.340 0.000 0.941 101 K CB -0.970 31.282 32.500 -0.414 0.000 0.966 101 K HN 0.356 nan 8.250 nan 0.000 0.480 102 P HA -0.050 nan 4.420 nan 0.000 0.270 102 P C -0.503 176.780 177.300 -0.028 0.000 1.227 102 P CA -0.521 62.574 63.100 -0.008 0.000 0.788 102 P CB 0.334 32.036 31.700 0.005 0.000 0.926 103 C N -0.090 119.209 119.300 -0.002 0.000 2.411 103 C HA 0.588 5.048 4.460 0.000 0.000 0.330 103 C C 0.475 175.402 174.990 -0.105 0.000 1.224 103 C CA -1.192 57.802 59.018 -0.040 0.000 1.770 103 C CB 0.431 28.161 27.740 -0.016 0.000 2.297 103 C HN 0.727 nan 8.230 nan 0.000 0.507 104 c N 4.025 122.552 118.600 -0.122 0.000 2.576 104 c HA 0.708 5.278 4.570 0.000 0.000 0.401 104 c C 0.558 174.529 174.090 -0.198 0.000 1.314 104 c CA 1.191 57.419 56.329 -0.169 0.000 1.855 104 c CB -1.478 40.978 42.510 -0.091 0.000 2.537 104 c HN 1.582 nan 8.230 nan 0.000 0.578 105 A N 6.832 129.455 122.820 -0.329 0.000 2.597 105 A HA 0.752 5.072 4.320 0.000 0.000 0.292 105 A C -3.135 174.292 177.584 -0.262 0.000 1.057 105 A CA -1.016 50.877 52.037 -0.239 0.000 0.674 105 A CB 0.672 19.526 19.000 -0.243 0.000 1.278 105 A HN 0.549 nan 8.150 nan 0.000 0.416 106 P HA 0.224 nan 4.420 nan 0.000 0.269 106 P C 0.762 178.139 177.300 0.128 0.000 1.209 106 P CA 0.818 63.927 63.100 0.016 0.000 0.776 106 P CB 0.657 32.394 31.700 0.063 0.000 0.876 107 T N -1.957 112.660 114.554 0.105 0.000 3.058 107 T HA 0.269 4.619 4.350 0.000 0.000 0.278 107 T C 0.084 174.820 174.700 0.061 0.000 0.974 107 T CA -0.096 62.092 62.100 0.145 0.000 0.893 107 T CB -0.087 68.862 68.868 0.134 0.000 1.138 107 T HN 0.396 nan 8.240 nan 0.000 0.529 108 Q N 0.587 120.410 119.800 0.039 0.000 2.380 108 Q HA 0.603 4.943 4.340 0.000 0.000 0.245 108 Q C -2.173 173.844 176.000 0.028 0.000 0.893 108 Q CA -0.520 55.295 55.803 0.021 0.000 0.922 108 Q CB 1.583 30.317 28.738 -0.007 0.000 1.432 108 Q HN 0.401 nan 8.270 nan 0.000 0.434 109 L N 2.613 123.863 121.223 0.044 0.000 2.370 109 L HA 0.667 5.007 4.340 0.000 0.000 0.266 109 L C -0.626 176.283 176.870 0.066 0.000 1.002 109 L CA -1.211 53.669 54.840 0.067 0.000 0.818 109 L CB 2.199 44.306 42.059 0.079 0.000 1.325 109 L HN 0.561 nan 8.230 nan 0.000 0.418 110 N N 0.576 119.327 118.700 0.085 0.000 2.404 110 N HA 0.701 5.441 4.740 0.000 0.000 0.297 110 N C -0.484 175.076 175.510 0.083 0.000 1.163 110 N CA -0.420 52.676 53.050 0.078 0.000 0.864 110 N CB 2.063 40.601 38.487 0.085 0.000 1.247 110 N HN 0.709 nan 8.380 nan 0.000 0.510 111 A N 0.539 123.399 122.820 0.067 0.000 2.271 111 A HA 0.756 5.076 4.320 0.000 0.000 0.288 111 A C 0.171 177.778 177.584 0.038 0.000 1.094 111 A CA -0.445 51.633 52.037 0.068 0.000 0.828 111 A CB 0.060 19.104 19.000 0.073 0.000 1.091 111 A HN 0.719 nan 8.150 nan 0.000 0.493 112 I N -2.273 118.298 120.570 0.001 0.000 3.206 112 I HA 0.743 4.913 4.170 0.000 0.000 0.313 112 I C -0.254 175.842 176.117 -0.036 0.000 1.103 112 I CA -0.814 60.459 61.300 -0.046 0.000 0.985 112 I CB 2.117 40.014 38.000 -0.171 0.000 1.240 112 I HN 0.406 nan 8.210 nan 0.000 0.464 113 S N 1.411 117.085 115.700 -0.043 0.000 2.608 113 S HA 0.759 5.229 4.470 0.000 0.000 0.291 113 S C -0.356 174.181 174.600 -0.106 0.000 1.146 113 S CA -0.608 57.565 58.200 -0.046 0.000 1.043 113 S CB 1.980 65.164 63.200 -0.026 0.000 1.037 113 S HN 0.801 nan 8.310 nan 0.000 0.520 114 V N 0.975 120.803 119.914 -0.144 0.000 3.159 114 V HA 0.810 4.930 4.120 0.000 0.000 0.308 114 V C -2.082 173.929 176.094 -0.139 0.000 1.190 114 V CA -0.949 61.258 62.300 -0.156 0.000 1.037 114 V CB 1.959 33.627 31.823 -0.257 0.000 1.060 114 V HN 0.638 nan 8.190 nan 0.000 0.437 115 L N 4.718 125.854 121.223 -0.146 0.000 2.372 115 L HA 0.773 5.113 4.340 0.000 0.000 0.274 115 L C -0.707 176.034 176.870 -0.214 0.000 0.988 115 L CA -0.458 54.239 54.840 -0.238 0.000 0.833 115 L CB 1.136 43.068 42.059 -0.212 0.000 1.236 115 L HN 0.943 nan 8.230 nan 0.000 0.410 116 Y N 1.577 121.697 120.300 -0.300 0.000 2.669 116 Y HA 0.756 5.306 4.550 0.000 0.000 0.335 116 Y C -1.212 174.437 175.900 -0.419 0.000 1.116 116 Y CA -1.534 56.359 58.100 -0.344 0.000 1.081 116 Y CB 1.117 39.439 38.460 -0.230 0.000 1.297 116 Y HN 0.261 nan 8.280 nan 0.000 0.484 117 F N 1.889 121.876 119.950 0.062 0.000 2.399 117 F HA 0.302 4.829 4.527 0.000 0.000 0.328 117 F C 0.211 175.942 175.800 -0.115 0.000 1.084 117 F CA -0.482 57.414 58.000 -0.173 0.000 1.053 117 F CB 1.037 39.765 39.000 -0.453 0.000 1.209 117 F HN 0.639 nan 8.300 nan 0.000 0.502 118 D N 0.303 120.763 120.400 0.100 0.000 2.385 118 D HA 0.118 4.758 4.640 0.000 0.000 0.254 118 D C 0.413 176.662 176.300 -0.085 0.000 1.053 118 D CA -0.448 53.587 54.000 0.059 0.000 0.992 118 D CB 0.872 41.719 40.800 0.078 0.000 1.145 118 D HN 0.411 nan 8.370 nan 0.000 0.523 119 D N 0.304 120.679 120.400 -0.042 0.000 2.191 119 D HA -0.180 4.460 4.640 0.000 0.000 0.190 119 D C 1.438 177.710 176.300 -0.046 0.000 1.007 119 D CA 1.930 55.918 54.000 -0.020 0.000 0.865 119 D CB -0.222 40.591 40.800 0.021 0.000 0.929 119 D HN 0.465 nan 8.370 nan 0.000 0.447 120 S N -0.515 115.165 115.700 -0.034 0.000 2.650 120 S HA 0.098 4.568 4.470 0.000 0.000 0.219 120 S C 0.864 175.433 174.600 -0.052 0.000 0.960 120 S CA 0.310 58.490 58.200 -0.034 0.000 0.925 120 S CB 0.677 63.867 63.200 -0.016 0.000 0.775 120 S HN 0.121 nan 8.310 nan 0.000 0.525 121 S N 1.526 117.176 115.700 -0.082 0.000 3.490 121 S HA -0.131 4.339 4.470 0.000 0.000 0.301 121 S C -0.155 174.495 174.600 0.083 0.000 1.233 121 S CA 0.085 58.232 58.200 -0.089 0.000 0.914 121 S CB -1.488 61.585 63.200 -0.212 0.000 1.047 121 S HN 0.672 nan 8.310 nan 0.000 0.602 122 N N 0.820 119.556 118.700 0.060 0.000 2.525 122 N HA 0.306 5.046 4.740 0.000 0.000 0.271 122 N C 0.094 175.632 175.510 0.046 0.000 1.194 122 N CA -0.200 52.876 53.050 0.043 0.000 0.964 122 N CB 0.867 39.347 38.487 -0.011 0.000 1.126 122 N HN 0.148 nan 8.380 nan 0.000 0.452 123 V N 2.461 122.353 119.914 -0.037 0.000 2.583 123 V HA 0.308 4.428 4.120 0.000 0.000 0.287 123 V C 0.577 176.497 176.094 -0.290 0.000 1.051 123 V CA -0.173 61.990 62.300 -0.228 0.000 1.010 123 V CB 0.559 32.236 31.823 -0.243 0.000 0.988 123 V HN 0.488 nan 8.190 nan 0.000 0.478 124 I N 4.957 125.233 120.570 -0.490 0.000 2.686 124 I HA 0.482 4.652 4.170 0.000 0.000 0.295 124 I C -1.500 174.225 176.117 -0.654 0.000 1.114 124 I CA -0.804 60.147 61.300 -0.582 0.000 1.038 124 I CB 2.223 39.766 38.000 -0.761 0.000 1.238 124 I HN 0.484 nan 8.210 nan 0.000 0.420 125 L N 7.754 128.742 121.223 -0.391 0.000 2.362 125 L HA 0.626 4.966 4.340 0.000 0.000 0.275 125 L C -1.076 175.704 176.870 -0.151 0.000 0.998 125 L CA -0.058 54.631 54.840 -0.252 0.000 0.820 125 L CB 1.414 43.379 42.059 -0.157 0.000 1.270 125 L HN 0.622 nan 8.230 nan 0.000 0.415 126 K N 3.498 123.872 120.400 -0.044 0.000 2.546 126 K HA 0.534 4.854 4.320 0.000 0.000 0.264 126 K C -1.775 174.930 176.600 0.175 0.000 0.937 126 K CA -0.818 55.531 56.287 0.102 0.000 0.833 126 K CB 1.563 34.229 32.500 0.277 0.000 1.378 126 K HN 0.633 nan 8.250 nan 0.000 0.432 127 K N 3.113 123.623 120.400 0.184 0.000 2.159 127 K HA 0.256 4.576 4.320 0.000 0.000 0.266 127 K C -1.406 175.429 176.600 0.391 0.000 0.975 127 K CA -0.622 55.786 56.287 0.201 0.000 0.865 127 K CB 0.999 33.555 32.500 0.094 0.000 1.087 127 K HN 0.542 nan 8.250 nan 0.000 0.446 128 Y N 2.343 122.642 120.300 -0.002 0.000 2.335 128 Y HA 0.234 4.784 4.550 0.000 0.000 0.339 128 Y C 0.751 176.654 175.900 0.004 0.000 0.987 128 Y CA -1.289 56.813 58.100 0.004 0.000 1.140 128 Y CB 1.496 39.958 38.460 0.003 0.000 1.173 128 Y HN 0.516 nan 8.280 nan 0.000 0.486 129 R N 3.771 124.328 120.500 0.095 0.000 2.694 129 R HA -0.020 4.320 4.340 0.000 0.000 0.268 129 R C -0.037 176.315 176.300 0.086 0.000 1.061 129 R CA 0.094 56.233 56.100 0.064 0.000 1.133 129 R CB 0.273 30.583 30.300 0.017 0.000 1.020 129 R HN 0.901 nan 8.270 nan 0.000 0.475 130 N N 3.431 122.181 118.700 0.082 0.000 2.688 130 N HA -0.203 4.537 4.740 0.000 0.000 0.258 130 N C 0.216 175.807 175.510 0.135 0.000 1.016 130 N CA 0.882 53.991 53.050 0.098 0.000 0.747 130 N CB -0.418 38.119 38.487 0.084 0.000 0.895 130 N HN 0.610 nan 8.380 nan 0.000 0.543 131 M N -1.320 118.367 119.600 0.145 0.000 2.304 131 M HA 0.159 4.639 4.480 0.000 0.000 0.281 131 M C 0.363 176.842 176.300 0.297 0.000 1.014 131 M CA 0.318 55.735 55.300 0.195 0.000 1.054 131 M CB 0.825 33.444 32.600 0.032 0.000 1.551 131 M HN -0.050 nan 8.290 nan 0.000 0.548 132 V N 1.175 121.230 119.914 0.235 0.000 2.604 132 V HA 0.382 4.503 4.120 0.000 0.000 0.305 132 V C -0.305 175.921 176.094 0.220 0.000 1.043 132 V CA -0.846 61.634 62.300 0.301 0.000 0.888 132 V CB 3.070 35.072 31.823 0.300 0.000 0.995 132 V HN -0.118 nan 8.190 nan 0.000 0.429 133 V N 5.698 125.760 119.914 0.247 0.000 2.406 133 V HA 0.311 4.431 4.120 0.000 0.000 0.272 133 V C 1.170 177.251 176.094 -0.022 0.000 1.043 133 V CA -0.014 62.352 62.300 0.109 0.000 0.915 133 V CB 1.077 32.968 31.823 0.113 0.000 0.988 133 V HN 0.931 nan 8.190 nan 0.000 0.466 134 R N 4.210 124.692 120.500 -0.031 0.000 2.128 134 R HA 0.444 4.784 4.340 0.000 0.000 0.211 134 R C 0.497 176.713 176.300 -0.140 0.000 1.067 134 R CA 1.046 57.091 56.100 -0.091 0.000 1.010 134 R CB 0.406 30.681 30.300 -0.041 0.000 0.922 134 R HN 0.729 nan 8.270 nan 0.000 0.457 135 A N -0.209 122.549 122.820 -0.103 0.000 2.594 135 A HA 0.571 4.891 4.320 0.000 0.000 0.295 135 A C -1.204 176.321 177.584 -0.098 0.000 1.071 135 A CA -0.871 51.088 52.037 -0.131 0.000 0.685 135 A CB 1.291 20.213 19.000 -0.130 0.000 1.285 135 A HN 0.284 nan 8.150 nan 0.000 0.405 136 c N -0.218 118.306 118.600 -0.127 0.000 2.423 136 c HA 1.067 5.637 4.570 0.000 0.000 0.378 136 c C 1.023 175.043 174.090 -0.117 0.000 1.244 136 c CA 0.516 56.778 56.329 -0.112 0.000 1.978 136 c CB 1.444 43.889 42.510 -0.108 0.000 2.252 136 c HN 1.643 nan 8.230 nan 0.000 0.526 137 G N -0.925 107.784 108.800 -0.153 0.000 2.430 137 G HA2 0.492 4.452 3.960 0.000 0.000 0.300 137 G HA3 0.492 4.452 3.960 0.000 0.000 0.300 137 G C -1.807 172.998 174.900 -0.159 0.000 1.330 137 G CA -0.309 44.727 45.100 -0.105 0.000 0.813 137 G HN 0.786 nan 8.290 nan 0.000 0.487 138 c N 0.745 119.345 118.600 -0.000 0.000 2.330 138 c HA 0.761 5.331 4.570 0.000 0.000 0.344 138 c C 0.465 174.725 174.090 0.284 0.000 1.273 138 c CA -0.185 56.161 56.329 0.029 0.000 1.879 138 c CB -0.906 41.613 42.510 0.014 0.000 2.376 138 c HN 0.682 nan 8.230 nan 0.000 0.534 139 H N 0.000 119.081 119.070 0.018 0.000 2.539 139 H HA 0.000 4.556 4.556 0.000 0.000 0.296 139 H CA 0.000 56.075 56.048 0.045 0.000 1.023 139 H CB 0.000 29.779 29.762 0.028 0.000 1.292 139 H HN 0.000 nan 8.280 nan 0.000 0.496