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 3i1s_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.048 176.300 -0.419 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.198 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 R N 0.950 121.221 120.500 -0.383 0.000 2.246 2 R HA 0.476 4.816 4.340 -0.000 0.000 0.332 2 R C -1.569 174.322 176.300 -0.681 0.000 0.974 2 R CA -0.053 55.731 56.100 -0.526 0.000 0.837 2 R CB 0.327 30.407 30.300 -0.367 0.000 1.145 2 R HN 0.412 nan 8.270 nan 0.000 0.467 3 H N 2.766 121.588 119.070 -0.412 0.000 2.551 3 H HA 0.327 4.883 4.556 -0.000 0.000 0.358 3 H C -0.827 174.184 175.328 -0.529 0.000 1.151 3 H CA 0.060 55.905 56.048 -0.339 0.000 1.374 3 H CB 0.786 30.432 29.762 -0.192 0.000 1.473 3 H HN 0.469 nan 8.280 nan 0.000 0.574 4 Y N -0.469 119.924 120.300 0.155 0.000 2.534 4 Y HA 0.194 4.744 4.550 0.000 0.000 0.345 4 Y C -0.357 175.598 175.900 0.093 0.000 1.031 4 Y CA -1.136 57.025 58.100 0.102 0.000 1.022 4 Y CB 1.918 40.428 38.460 0.083 0.000 1.292 4 Y HN 0.655 nan 8.280 nan 0.000 0.459 5 E N 2.572 122.921 120.200 0.247 0.000 2.145 5 E HA 0.669 5.019 4.350 -0.000 0.000 0.270 5 E C -1.767 174.909 176.600 0.127 0.000 0.906 5 E CA -0.569 55.925 56.400 0.156 0.000 0.761 5 E CB 0.781 30.547 29.700 0.111 0.000 1.116 5 E HN 0.521 nan 8.360 nan 0.000 0.408 6 I N 4.390 125.023 120.570 0.106 0.000 2.433 6 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 6 I C -0.903 175.190 176.117 -0.040 0.000 1.001 6 I CA -0.870 60.470 61.300 0.067 0.000 1.119 6 I CB 1.991 40.088 38.000 0.162 0.000 1.289 6 I HN 0.380 nan 8.210 nan 0.000 0.438 7 V N 8.252 128.094 119.914 -0.119 0.000 2.516 7 V HA 0.537 4.657 4.120 -0.000 0.000 0.271 7 V C -1.341 174.566 176.094 -0.311 0.000 0.992 7 V CA -0.428 61.724 62.300 -0.246 0.000 0.857 7 V CB 0.433 32.154 31.823 -0.169 0.000 1.047 7 V HN 0.500 nan 8.190 nan 0.000 0.455 8 F N 4.281 124.052 119.950 -0.299 0.000 2.450 8 F HA 0.878 5.405 4.527 -0.000 0.000 0.332 8 F C -0.444 175.147 175.800 -0.348 0.000 1.093 8 F CA -1.430 56.327 58.000 -0.405 0.000 1.003 8 F CB 1.474 40.114 39.000 -0.599 0.000 1.151 8 F HN 0.287 nan 8.300 nan 0.000 0.474 9 M N 3.483 122.989 119.600 -0.157 0.000 2.472 9 M HA 0.702 5.182 4.480 -0.000 0.000 0.331 9 M C -0.933 175.351 176.300 -0.028 0.000 1.170 9 M CA -0.862 54.272 55.300 -0.275 0.000 1.009 9 M CB 2.237 34.470 32.600 -0.612 0.000 1.672 9 M HN 0.568 nan 8.290 nan 0.000 0.453 10 V N -0.402 119.543 119.914 0.053 0.000 3.113 10 V HA 0.360 4.480 4.120 -0.000 0.000 0.316 10 V C -0.863 175.311 176.094 0.133 0.000 1.125 10 V CA -0.939 61.445 62.300 0.141 0.000 1.026 10 V CB 1.965 33.939 31.823 0.253 0.000 1.080 10 V HN 0.798 nan 8.190 nan 0.000 0.444 11 H N 3.761 122.862 119.070 0.052 0.000 2.668 11 H HA 0.256 4.812 4.556 -0.000 0.000 0.303 11 H C -1.534 173.826 175.328 0.052 0.000 1.074 11 H CA -1.850 54.219 56.048 0.035 0.000 1.406 11 H CB 1.835 31.608 29.762 0.017 0.000 1.442 11 H HN 0.391 nan 8.280 nan 0.000 0.482 12 P HA -0.242 nan 4.420 nan 0.000 0.220 12 P C 0.597 177.979 177.300 0.136 0.000 1.142 12 P CA 1.042 64.262 63.100 0.201 0.000 0.801 12 P CB 0.445 32.248 31.700 0.172 0.000 0.764 13 D N 0.243 120.710 120.400 0.110 0.000 2.103 13 D HA -0.155 4.485 4.640 -0.000 0.000 0.190 13 D C 1.688 177.978 176.300 -0.016 0.000 0.997 13 D CA 1.260 55.221 54.000 -0.064 0.000 0.833 13 D CB -0.546 40.068 40.800 -0.310 0.000 0.961 13 D HN 0.251 nan 8.370 nan 0.000 0.447 14 Q N 0.112 119.923 119.800 0.019 0.000 2.228 14 Q HA 0.144 4.484 4.340 -0.000 0.000 0.211 14 Q C 1.179 177.227 176.000 0.080 0.000 0.890 14 Q CA -0.044 55.782 55.803 0.039 0.000 0.953 14 Q CB 0.519 29.284 28.738 0.044 0.000 1.053 14 Q HN 0.030 nan 8.270 nan 0.000 0.471 15 S N 2.004 117.743 115.700 0.066 0.000 2.584 15 S HA -0.103 4.367 4.470 -0.000 0.000 0.240 15 S C 1.285 175.919 174.600 0.057 0.000 0.975 15 S CA 0.836 59.066 58.200 0.051 0.000 0.949 15 S CB 0.187 63.326 63.200 -0.103 0.000 0.761 15 S HN 0.448 nan 8.310 nan 0.000 0.536 16 E N -0.234 119.996 120.200 0.051 0.000 2.501 16 E HA 0.129 4.479 4.350 -0.000 0.000 0.200 16 E C 0.983 177.616 176.600 0.054 0.000 1.016 16 E CA -0.028 56.400 56.400 0.046 0.000 0.921 16 E CB -0.148 29.564 29.700 0.021 0.000 1.034 16 E HN 0.555 nan 8.360 nan 0.000 0.468 17 Q N 0.257 120.101 119.800 0.073 0.000 2.378 17 Q HA 0.119 4.459 4.340 -0.000 0.000 0.229 17 Q C 2.033 178.073 176.000 0.066 0.000 0.882 17 Q CA 0.203 56.036 55.803 0.050 0.000 0.936 17 Q CB 0.728 29.488 28.738 0.035 0.000 1.092 17 Q HN 0.065 nan 8.270 nan 0.000 0.535 18 V N 2.680 122.683 119.914 0.149 0.000 2.252 18 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 18 V C -0.780 175.391 176.094 0.128 0.000 1.056 18 V CA 2.287 64.706 62.300 0.198 0.000 1.022 18 V CB -1.627 30.402 31.823 0.344 0.000 0.641 18 V HN 0.311 nan 8.190 nan 0.000 0.445 19 P HA -0.147 nan 4.420 nan 0.000 0.218 19 P C 1.565 178.879 177.300 0.023 0.000 1.146 19 P CA 2.142 65.291 63.100 0.081 0.000 0.813 19 P CB -0.271 31.478 31.700 0.081 0.000 0.778 20 G N -0.986 107.813 108.800 -0.002 0.000 2.623 20 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 20 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 20 G C 1.483 176.297 174.900 -0.144 0.000 1.138 20 G CA 0.231 45.301 45.100 -0.051 0.000 0.794 20 G HN 0.202 nan 8.290 nan 0.000 0.535 21 M N 0.336 119.824 119.600 -0.187 0.000 2.160 21 M HA 0.118 4.598 4.480 -0.000 0.000 0.264 21 M C 2.323 178.264 176.300 -0.598 0.000 1.073 21 M CA 0.759 55.748 55.300 -0.517 0.000 1.142 21 M CB -0.276 32.097 32.600 -0.378 0.000 1.358 21 M HN 0.022 nan 8.290 nan 0.000 0.422 22 I N 1.618 122.103 120.570 -0.142 0.000 2.069 22 I HA -0.306 3.864 4.170 -0.000 0.000 0.237 22 I C 2.452 178.576 176.117 0.011 0.000 1.053 22 I CA 2.230 63.559 61.300 0.048 0.000 1.311 22 I CB -1.785 36.280 38.000 0.108 0.000 1.030 22 I HN 0.453 nan 8.210 nan 0.000 0.398 23 E N 1.281 121.469 120.200 -0.020 0.000 2.065 23 E HA -0.312 4.038 4.350 -0.000 0.000 0.201 23 E C 2.385 178.974 176.600 -0.018 0.000 1.016 23 E CA 1.792 58.188 56.400 -0.008 0.000 0.818 23 E CB -0.662 29.027 29.700 -0.018 0.000 0.749 23 E HN 0.407 nan 8.360 nan 0.000 0.453 24 R N -0.046 120.394 120.500 -0.100 0.000 2.091 24 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 24 R C 2.287 178.619 176.300 0.052 0.000 1.136 24 R CA 1.929 57.980 56.100 -0.083 0.000 0.959 24 R CB -0.308 29.869 30.300 -0.204 0.000 0.856 24 R HN 0.428 nan 8.270 nan 0.000 0.437 25 Y N -0.385 119.924 120.300 0.014 0.000 2.163 25 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 25 Y C 2.845 178.764 175.900 0.031 0.000 1.136 25 Y CA 1.112 59.220 58.100 0.014 0.000 1.147 25 Y CB -0.331 38.166 38.460 0.060 0.000 0.987 25 Y HN 0.315 nan 8.280 nan 0.000 0.509 26 T N -1.637 113.042 114.554 0.207 0.000 2.881 26 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 26 T C 1.553 176.304 174.700 0.086 0.000 1.068 26 T CA 0.871 63.048 62.100 0.129 0.000 1.131 26 T CB -0.393 68.534 68.868 0.099 0.000 0.871 26 T HN 0.278 nan 8.240 nan 0.000 0.479 27 A N 0.038 122.904 122.820 0.076 0.000 2.327 27 A HA 0.803 5.123 4.320 -0.000 0.000 0.228 27 A C 1.996 179.612 177.584 0.052 0.000 1.275 27 A CA 0.391 52.457 52.037 0.048 0.000 0.875 27 A CB -0.649 18.368 19.000 0.028 0.000 0.925 27 A HN 0.738 nan 8.150 nan 0.000 0.493 28 A N -1.438 121.427 122.820 0.075 0.000 2.377 28 A HA 0.459 4.779 4.320 -0.000 0.000 0.209 28 A C 1.303 178.914 177.584 0.045 0.000 1.359 28 A CA 0.279 52.349 52.037 0.055 0.000 1.026 28 A CB 0.039 19.083 19.000 0.072 0.000 1.224 28 A HN 0.284 nan 8.150 nan 0.000 0.528 29 I N -0.218 120.391 120.570 0.066 0.000 2.731 29 I HA -0.011 4.159 4.170 -0.000 0.000 0.235 29 I C 2.231 178.379 176.117 0.053 0.000 1.064 29 I CA 2.092 63.431 61.300 0.065 0.000 1.439 29 I CB -0.647 37.407 38.000 0.091 0.000 1.255 29 I HN 0.124 nan 8.210 nan 0.000 0.446 30 T N 0.396 114.981 114.554 0.051 0.000 3.007 30 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 30 T C 1.572 176.289 174.700 0.027 0.000 1.107 30 T CA 1.106 63.226 62.100 0.033 0.000 1.118 30 T CB -0.663 68.221 68.868 0.026 0.000 0.889 30 T HN 0.486 nan 8.240 nan 0.000 0.506 31 G N 0.235 109.054 108.800 0.032 0.000 3.234 31 G HA2 0.401 4.361 3.960 -0.000 0.000 0.221 31 G HA3 0.401 4.361 3.960 -0.000 0.000 0.221 31 G C 0.672 175.584 174.900 0.019 0.000 1.229 31 G CA 0.342 45.456 45.100 0.024 0.000 0.909 31 G HN 0.534 nan 8.290 nan 0.000 0.510 32 A N -0.456 122.377 122.820 0.022 0.000 2.504 32 A HA 0.515 4.835 4.320 -0.000 0.000 0.233 32 A C 0.179 177.776 177.584 0.021 0.000 1.079 32 A CA -0.027 52.021 52.037 0.018 0.000 1.080 32 A CB 0.329 19.340 19.000 0.018 0.000 1.144 32 A HN 0.167 nan 8.150 nan 0.000 0.491 33 E N -0.942 119.271 120.200 0.022 0.000 4.734 33 E HA -0.013 4.337 4.350 -0.000 0.000 0.167 33 E C -0.055 176.565 176.600 0.033 0.000 1.498 33 E CA 1.407 57.820 56.400 0.022 0.000 1.080 33 E CB -1.454 28.257 29.700 0.018 0.000 1.040 33 E HN 1.514 nan 8.360 nan 0.000 0.357 34 G N 2.447 111.269 108.800 0.038 0.000 2.562 34 G HA2 0.306 4.266 3.960 -0.000 0.000 0.298 34 G HA3 0.306 4.266 3.960 -0.000 0.000 0.298 34 G C -0.555 174.376 174.900 0.051 0.000 1.499 34 G CA -1.007 44.129 45.100 0.059 0.000 1.036 34 G HN 0.093 nan 8.290 nan 0.000 0.543 35 K N 2.323 122.743 120.400 0.033 0.000 2.253 35 K HA 0.030 4.350 4.320 -0.000 0.000 0.273 35 K C 0.464 177.022 176.600 -0.070 0.000 1.118 35 K CA 0.250 56.491 56.287 -0.077 0.000 1.100 35 K CB 0.423 32.820 32.500 -0.172 0.000 0.932 35 K HN 0.463 nan 8.250 nan 0.000 0.433 36 I N 3.926 124.475 120.570 -0.035 0.000 2.577 36 I HA -0.064 4.106 4.170 -0.000 0.000 0.299 36 I C 0.961 177.064 176.117 -0.024 0.000 1.157 36 I CA -0.073 61.245 61.300 0.030 0.000 1.418 36 I CB -0.220 37.809 38.000 0.048 0.000 1.467 36 I HN 0.530 nan 8.210 nan 0.000 0.624 37 H N 4.785 123.860 119.070 0.007 0.000 2.561 37 H HA -0.031 4.525 4.556 0.000 0.000 0.278 37 H C 0.489 175.804 175.328 -0.021 0.000 1.014 37 H CA 0.507 56.539 56.048 -0.027 0.000 1.211 37 H CB -0.041 29.667 29.762 -0.090 0.000 1.365 37 H HN 0.633 nan 8.280 nan 0.000 0.594 38 R N -1.435 119.114 120.500 0.083 0.000 2.832 38 R HA 0.449 4.789 4.340 -0.000 0.000 0.283 38 R C -2.467 173.866 176.300 0.056 0.000 0.998 38 R CA -1.167 54.964 56.100 0.053 0.000 0.843 38 R CB 0.942 31.268 30.300 0.044 0.000 1.332 38 R HN -0.000 nan 8.270 nan 0.000 0.490 39 L N -0.490 120.758 121.223 0.043 0.000 3.349 39 L HA 0.535 4.875 4.340 -0.000 0.000 0.265 39 L C -1.827 175.060 176.870 0.030 0.000 0.964 39 L CA -0.192 54.678 54.840 0.050 0.000 1.103 39 L CB 2.134 44.230 42.059 0.063 0.000 1.838 39 L HN 0.810 nan 8.230 nan 0.000 0.527 40 E N 2.654 122.872 120.200 0.031 0.000 2.367 40 E HA 0.487 4.837 4.350 -0.000 0.000 0.273 40 E C -1.661 174.960 176.600 0.034 0.000 0.903 40 E CA -0.601 55.800 56.400 0.001 0.000 0.764 40 E CB 2.656 32.319 29.700 -0.062 0.000 1.252 40 E HN 0.567 nan 8.360 nan 0.000 0.446 41 D N 1.343 121.754 120.400 0.019 0.000 2.461 41 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 41 D C 0.214 176.579 176.300 0.109 0.000 1.094 41 D CA -0.528 53.507 54.000 0.059 0.000 0.868 41 D CB 0.187 41.015 40.800 0.046 0.000 1.062 41 D HN 0.300 nan 8.370 nan 0.000 0.530 42 W N 3.808 125.083 121.300 -0.042 0.000 2.302 42 W HA 0.017 4.677 4.660 -0.000 0.000 0.320 42 W C 1.494 178.043 176.519 0.050 0.000 1.241 42 W CA 2.071 59.404 57.345 -0.020 0.000 1.264 42 W CB -0.489 28.940 29.460 -0.052 0.000 1.154 42 W HN 0.716 nan 8.180 nan 0.000 0.483 43 G N -0.362 108.679 108.800 0.402 0.000 3.355 43 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 43 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 43 G C -0.081 175.094 174.900 0.459 0.000 1.097 43 G CA -0.642 44.746 45.100 0.479 0.000 0.881 43 G HN 0.239 nan 8.290 nan 0.000 0.550 44 R N 1.689 122.496 120.500 0.512 0.000 4.610 44 R HA -0.137 4.203 4.340 -0.000 0.000 0.124 44 R C 0.771 177.204 176.300 0.221 0.000 0.235 44 R CA 1.148 57.410 56.100 0.270 0.000 0.854 44 R CB -0.248 30.048 30.300 -0.007 0.000 1.052 44 R HN 0.720 nan 8.270 nan 0.000 0.286 45 R N 2.246 122.918 120.500 0.286 0.000 2.596 45 R HA 0.097 4.437 4.340 -0.000 0.000 0.267 45 R C -0.346 176.033 176.300 0.131 0.000 1.026 45 R CA -0.646 55.534 56.100 0.133 0.000 1.087 45 R CB 0.856 31.054 30.300 -0.170 0.000 1.132 45 R HN 0.539 nan 8.270 nan 0.000 0.531 46 Q N 1.700 121.529 119.800 0.048 0.000 2.354 46 Q HA 0.298 4.638 4.340 -0.000 0.000 0.244 46 Q C -1.184 174.846 176.000 0.050 0.000 0.969 46 Q CA 0.006 55.841 55.803 0.054 0.000 0.885 46 Q CB 1.004 29.760 28.738 0.030 0.000 1.241 46 Q HN 0.528 nan 8.270 nan 0.000 0.461 47 L N 1.675 122.929 121.223 0.053 0.000 2.331 47 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 47 L C 0.254 177.124 176.870 0.000 0.000 1.015 47 L CA -0.334 54.509 54.840 0.006 0.000 0.807 47 L CB 1.612 43.633 42.059 -0.063 0.000 1.293 47 L HN 0.904 nan 8.230 nan 0.000 0.451 48 A N 0.366 123.159 122.820 -0.045 0.000 2.013 48 A HA 0.161 4.481 4.320 -0.000 0.000 0.204 48 A C -0.075 177.578 177.584 0.115 0.000 1.262 48 A CA 0.442 52.503 52.037 0.041 0.000 0.800 48 A CB 0.245 19.293 19.000 0.080 0.000 0.909 48 A HN 0.640 nan 8.150 nan 0.000 0.472 49 Y N -1.259 119.062 120.300 0.034 0.000 2.391 49 Y HA 0.674 5.224 4.550 -0.000 0.000 0.341 49 Y C -2.876 173.021 175.900 -0.006 0.000 0.965 49 Y CA -3.408 54.705 58.100 0.021 0.000 1.067 49 Y CB 0.751 39.215 38.460 0.007 0.000 1.199 49 Y HN -0.078 nan 8.280 nan 0.000 0.450 50 P HA 0.009 nan 4.420 nan 0.000 0.248 50 P C -0.262 177.024 177.300 -0.024 0.000 1.254 50 P CA 0.728 63.807 63.100 -0.036 0.000 1.252 50 P CB -0.068 31.642 31.700 0.018 0.000 1.465 51 I N 3.431 123.933 120.570 -0.114 0.000 2.363 51 I HA -0.001 4.169 4.170 -0.000 0.000 0.292 51 I C 0.940 176.990 176.117 -0.112 0.000 1.075 51 I CA -0.044 61.210 61.300 -0.076 0.000 1.333 51 I CB -0.299 37.612 38.000 -0.148 0.000 1.415 51 I HN 0.334 nan 8.210 nan 0.000 0.502 52 N N 5.296 123.960 118.700 -0.060 0.000 2.778 52 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 52 N C 1.129 176.582 175.510 -0.094 0.000 1.069 52 N CA 1.382 54.395 53.050 -0.062 0.000 0.831 52 N CB -0.414 38.038 38.487 -0.059 0.000 1.142 52 N HN 0.845 nan 8.380 nan 0.000 0.573 53 K N -1.586 118.729 120.400 -0.142 0.000 3.573 53 K HA -0.178 4.142 4.320 -0.000 0.000 0.265 53 K C -0.086 176.218 176.600 -0.494 0.000 0.951 53 K CA 0.579 56.731 56.287 -0.225 0.000 1.139 53 K CB -1.356 31.082 32.500 -0.103 0.000 1.272 53 K HN 0.262 nan 8.250 nan 0.000 0.556 54 L N 2.714 123.710 121.223 -0.378 0.000 2.573 54 L HA -0.097 4.243 4.340 -0.000 0.000 0.290 54 L C 1.176 177.723 176.870 -0.538 0.000 1.247 54 L CA 1.386 55.979 54.840 -0.411 0.000 0.876 54 L CB 0.007 41.853 42.059 -0.356 0.000 1.123 54 L HN 0.267 nan 8.230 nan 0.000 0.505 55 H N 2.882 121.907 119.070 -0.075 0.000 2.575 55 H HA 0.387 4.943 4.556 -0.000 0.000 0.256 55 H C -0.308 175.002 175.328 -0.029 0.000 1.162 55 H CA -0.163 55.859 56.048 -0.043 0.000 0.969 55 H CB 1.000 30.752 29.762 -0.017 0.000 1.796 55 H HN 0.485 nan 8.280 nan 0.000 0.607 56 K N 0.442 120.852 120.400 0.017 0.000 2.639 56 K HA 0.624 4.944 4.320 -0.000 0.000 0.279 56 K C -1.722 174.889 176.600 0.019 0.000 0.976 56 K CA -0.473 55.846 56.287 0.052 0.000 0.861 56 K CB 2.707 35.253 32.500 0.075 0.000 1.436 56 K HN 0.185 nan 8.250 nan 0.000 0.400 57 A N 1.071 123.963 122.820 0.121 0.000 2.594 57 A HA 0.438 4.758 4.320 -0.000 0.000 0.296 57 A C -2.058 175.699 177.584 0.288 0.000 1.061 57 A CA -0.615 51.481 52.037 0.099 0.000 0.689 57 A CB 1.148 20.080 19.000 -0.113 0.000 1.280 57 A HN 0.678 nan 8.150 nan 0.000 0.406 58 H N 1.819 120.964 119.070 0.126 0.000 3.008 58 H HA 0.502 5.058 4.556 0.000 0.000 0.268 58 H C -0.838 174.583 175.328 0.154 0.000 1.323 58 H CA -0.162 55.997 56.048 0.184 0.000 1.401 58 H CB -0.759 29.102 29.762 0.165 0.000 1.556 58 H HN 0.455 nan 8.280 nan 0.000 0.502 59 Y N 2.499 122.781 120.300 -0.030 0.000 2.426 59 Y HA 0.266 4.816 4.550 -0.000 0.000 0.344 59 Y C 0.430 176.135 175.900 -0.324 0.000 1.256 59 Y CA -0.004 57.949 58.100 -0.245 0.000 1.451 59 Y CB 0.721 38.927 38.460 -0.423 0.000 1.342 59 Y HN 0.247 nan 8.280 nan 0.000 0.600 60 V N 3.876 123.580 119.914 -0.350 0.000 2.808 60 V HA 0.247 4.367 4.120 -0.000 0.000 0.308 60 V C -0.688 175.248 176.094 -0.263 0.000 1.099 60 V CA -1.039 61.020 62.300 -0.401 0.000 0.920 60 V CB 2.197 33.447 31.823 -0.954 0.000 1.014 60 V HN 0.521 nan 8.190 nan 0.000 0.425 61 L N 2.869 124.104 121.223 0.021 0.000 2.416 61 L HA 0.618 4.958 4.340 -0.000 0.000 0.263 61 L C 0.211 177.092 176.870 0.019 0.000 1.065 61 L CA 0.209 55.098 54.840 0.081 0.000 0.798 61 L CB 1.869 44.056 42.059 0.213 0.000 1.267 61 L HN 0.922 nan 8.230 nan 0.000 0.467 62 M N 0.625 120.262 119.600 0.062 0.000 1.981 62 M HA 0.290 4.770 4.480 -0.000 0.000 0.172 62 M C -0.790 175.574 176.300 0.107 0.000 1.931 62 M CA 0.201 55.557 55.300 0.094 0.000 0.949 62 M CB 0.113 32.787 32.600 0.123 0.000 1.541 62 M HN 0.577 nan 8.290 nan 0.000 0.625 63 N N 0.562 119.334 118.700 0.120 0.000 2.648 63 N HA -0.092 4.648 4.740 -0.000 0.000 0.265 63 N C -0.541 175.053 175.510 0.140 0.000 1.100 63 N CA 0.831 53.951 53.050 0.117 0.000 0.715 63 N CB -1.814 36.717 38.487 0.073 0.000 0.881 63 N HN 0.464 nan 8.380 nan 0.000 0.548 64 V N -2.187 117.838 119.914 0.185 0.000 3.653 64 V HA 0.594 4.714 4.120 -0.000 0.000 0.281 64 V C 0.833 177.068 176.094 0.235 0.000 1.132 64 V CA -0.201 62.217 62.300 0.197 0.000 0.915 64 V CB 1.475 33.414 31.823 0.194 0.000 1.241 64 V HN 0.355 nan 8.190 nan 0.000 0.441 65 E N -0.275 120.058 120.200 0.222 0.000 4.170 65 E HA 0.503 4.853 4.350 -0.000 0.000 0.199 65 E C -0.302 176.387 176.600 0.148 0.000 1.080 65 E CA -0.282 56.234 56.400 0.194 0.000 1.446 65 E CB 0.505 30.358 29.700 0.255 0.000 1.170 65 E HN 1.075 nan 8.360 nan 0.000 0.429 66 A N 2.815 125.772 122.820 0.229 0.000 2.395 66 A HA 0.306 4.626 4.320 -0.000 0.000 0.286 66 A C -2.182 175.534 177.584 0.220 0.000 1.193 66 A CA -1.181 50.974 52.037 0.197 0.000 0.852 66 A CB -0.199 18.906 19.000 0.175 0.000 1.118 66 A HN 0.196 nan 8.150 nan 0.000 0.524 67 P HA -0.117 nan 4.420 nan 0.000 0.258 67 P C 1.062 178.430 177.300 0.115 0.000 1.187 67 P CA 0.180 63.333 63.100 0.088 0.000 0.767 67 P CB 0.639 32.364 31.700 0.043 0.000 0.770 68 Q N 5.114 125.011 119.800 0.162 0.000 2.277 68 Q HA -0.337 4.003 4.340 -0.000 0.000 0.222 68 Q C 1.147 177.176 176.000 0.048 0.000 1.083 68 Q CA 2.449 58.336 55.803 0.140 0.000 0.964 68 Q CB -1.715 27.085 28.738 0.103 0.000 1.088 68 Q HN 0.556 nan 8.270 nan 0.000 0.477 69 E N 0.420 120.637 120.200 0.028 0.000 2.208 69 E HA -0.174 4.176 4.350 -0.000 0.000 0.202 69 E C 2.086 178.673 176.600 -0.022 0.000 1.014 69 E CA 2.139 58.538 56.400 -0.001 0.000 0.819 69 E CB -0.276 29.424 29.700 -0.001 0.000 0.735 69 E HN 0.632 nan 8.360 nan 0.000 0.469 70 V N -1.799 118.108 119.914 -0.012 0.000 3.644 70 V HA 0.074 4.194 4.120 -0.000 0.000 0.267 70 V C 1.849 177.900 176.094 -0.071 0.000 1.277 70 V CA 0.201 62.479 62.300 -0.036 0.000 1.096 70 V CB 0.164 31.979 31.823 -0.012 0.000 0.828 70 V HN 0.050 nan 8.190 nan 0.000 0.446 71 I N 2.416 122.942 120.570 -0.073 0.000 2.617 71 I HA 0.033 4.203 4.170 -0.000 0.000 0.256 71 I C 1.676 177.680 176.117 -0.187 0.000 1.167 71 I CA 1.360 62.555 61.300 -0.174 0.000 1.469 71 I CB -0.344 37.430 38.000 -0.376 0.000 1.098 71 I HN 0.282 nan 8.210 nan 0.000 0.436 72 D N 0.476 120.795 120.400 -0.136 0.000 2.117 72 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 72 D C 2.013 178.224 176.300 -0.148 0.000 0.987 72 D CA 1.147 55.075 54.000 -0.120 0.000 0.829 72 D CB -0.094 40.655 40.800 -0.084 0.000 0.961 72 D HN 0.306 nan 8.370 nan 0.000 0.460 73 E N 0.546 120.654 120.200 -0.154 0.000 2.007 73 E HA -0.201 4.149 4.350 -0.000 0.000 0.203 73 E C 2.206 178.630 176.600 -0.293 0.000 1.020 73 E CA 0.554 56.837 56.400 -0.195 0.000 0.845 73 E CB -0.925 28.680 29.700 -0.159 0.000 0.779 73 E HN 0.194 nan 8.360 nan 0.000 0.466 74 L N 1.946 122.967 121.223 -0.336 0.000 2.034 74 L HA -0.251 4.089 4.340 -0.000 0.000 0.217 74 L C 2.222 178.734 176.870 -0.597 0.000 1.077 74 L CA 1.950 56.444 54.840 -0.577 0.000 0.769 74 L CB -0.504 41.312 42.059 -0.406 0.000 0.890 74 L HN 0.129 nan 8.230 nan 0.000 0.435 75 E N -0.661 119.410 120.200 -0.215 0.000 2.013 75 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 75 E C 2.056 178.648 176.600 -0.013 0.000 1.018 75 E CA 2.586 58.994 56.400 0.014 0.000 0.834 75 E CB -0.634 29.044 29.700 -0.037 0.000 0.770 75 E HN 0.762 nan 8.360 nan 0.000 0.459 76 T N -0.928 113.556 114.554 -0.116 0.000 2.684 76 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 76 T C 2.086 176.683 174.700 -0.170 0.000 1.036 76 T CA 2.026 64.054 62.100 -0.120 0.000 1.148 76 T CB -0.955 67.797 68.868 -0.194 0.000 0.863 76 T HN -0.001 nan 8.240 nan 0.000 0.436 77 T N 1.432 115.803 114.554 -0.305 0.000 2.822 77 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 77 T C 1.332 175.927 174.700 -0.175 0.000 1.064 77 T CA 1.141 63.058 62.100 -0.304 0.000 1.131 77 T CB -0.630 68.008 68.868 -0.383 0.000 0.858 77 T HN 0.347 nan 8.240 nan 0.000 0.483 78 F N 1.716 121.608 119.950 -0.096 0.000 2.102 78 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 78 F C 2.390 178.199 175.800 0.015 0.000 1.105 78 F CA 0.874 58.824 58.000 -0.084 0.000 1.239 78 F CB -0.620 38.311 39.000 -0.115 0.000 0.991 78 F HN 0.078 nan 8.300 nan 0.000 0.474 79 R N -0.505 120.163 120.500 0.281 0.000 2.103 79 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 79 R C 2.069 178.530 176.300 0.268 0.000 1.132 79 R CA 1.985 58.240 56.100 0.258 0.000 0.925 79 R CB -1.213 29.278 30.300 0.319 0.000 0.842 79 R HN 0.115 nan 8.270 nan 0.000 0.430 80 F N 1.077 121.035 119.950 0.013 0.000 2.373 80 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 80 F C 0.895 176.699 175.800 0.006 0.000 1.080 80 F CA 0.449 58.450 58.000 0.002 0.000 1.417 80 F CB -0.828 38.164 39.000 -0.012 0.000 1.070 80 F HN 0.114 nan 8.300 nan 0.000 0.546 81 N N 1.102 119.923 118.700 0.201 0.000 2.663 81 N HA -0.069 4.671 4.740 -0.000 0.000 0.250 81 N C 1.142 176.705 175.510 0.090 0.000 1.129 81 N CA -0.184 52.939 53.050 0.121 0.000 0.995 81 N CB -0.037 38.519 38.487 0.115 0.000 1.324 81 N HN 0.111 nan 8.380 nan 0.000 0.512 82 D N 2.917 123.352 120.400 0.058 0.000 2.351 82 D HA -0.132 4.508 4.640 -0.000 0.000 0.216 82 D C 1.359 177.687 176.300 0.047 0.000 0.968 82 D CA 0.388 54.409 54.000 0.036 0.000 0.899 82 D CB 0.288 41.094 40.800 0.011 0.000 0.907 82 D HN 0.622 nan 8.370 nan 0.000 0.514 83 A N 0.258 123.110 122.820 0.053 0.000 2.172 83 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 83 A C 1.237 178.870 177.584 0.081 0.000 1.154 83 A CA 0.343 52.419 52.037 0.065 0.000 0.701 83 A CB 0.146 19.180 19.000 0.057 0.000 0.789 83 A HN 0.181 nan 8.150 nan 0.000 0.465 84 V N 0.471 120.422 119.914 0.062 0.000 2.769 84 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 84 V C 0.399 176.503 176.094 0.016 0.000 1.058 84 V CA -0.532 61.789 62.300 0.036 0.000 0.952 84 V CB 1.669 33.497 31.823 0.010 0.000 1.019 84 V HN 0.429 nan 8.190 nan 0.000 0.445 85 I N 2.773 123.329 120.570 -0.023 0.000 5.215 85 I HA 0.555 4.725 4.170 -0.000 0.000 0.239 85 I C 0.361 176.437 176.117 -0.068 0.000 0.740 85 I CA -0.847 60.427 61.300 -0.042 0.000 2.528 85 I CB -0.018 37.942 38.000 -0.067 0.000 1.449 85 I HN 0.270 nan 8.210 nan 0.000 0.507 86 R N 2.991 123.429 120.500 -0.102 0.000 2.351 86 R HA 0.259 4.599 4.340 -0.000 0.000 0.318 86 R C -0.623 175.581 176.300 -0.159 0.000 1.055 86 R CA 0.154 56.186 56.100 -0.113 0.000 0.968 86 R CB 0.332 30.559 30.300 -0.121 0.000 0.974 86 R HN 0.718 nan 8.270 nan 0.000 0.439 87 S N 2.928 118.533 115.700 -0.157 0.000 2.536 87 S HA 0.687 5.157 4.470 -0.000 0.000 0.287 87 S C -0.395 174.106 174.600 -0.165 0.000 1.101 87 S CA -0.954 57.108 58.200 -0.230 0.000 0.950 87 S CB 2.593 65.522 63.200 -0.451 0.000 1.056 87 S HN 0.606 nan 8.310 nan 0.000 0.481 88 M N 2.691 122.199 119.600 -0.153 0.000 2.593 88 M HA 0.791 5.271 4.480 -0.000 0.000 0.290 88 M C -1.978 174.292 176.300 -0.049 0.000 1.244 88 M CA -0.786 54.466 55.300 -0.080 0.000 0.857 88 M CB 2.196 34.760 32.600 -0.059 0.000 1.738 88 M HN 0.779 nan 8.290 nan 0.000 0.461 89 V N 4.203 124.111 119.914 -0.010 0.000 3.049 89 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 89 V C -1.179 174.954 176.094 0.064 0.000 1.148 89 V CA -0.659 61.655 62.300 0.023 0.000 0.990 89 V CB 2.644 34.456 31.823 -0.020 0.000 1.039 89 V HN 1.007 nan 8.190 nan 0.000 0.430 90 M N 3.944 123.627 119.600 0.138 0.000 2.561 90 M HA 0.664 5.144 4.480 -0.000 0.000 0.266 90 M C -0.088 176.373 176.300 0.269 0.000 0.983 90 M CA -0.691 54.705 55.300 0.160 0.000 1.080 90 M CB 1.400 34.076 32.600 0.127 0.000 1.554 90 M HN 0.810 nan 8.290 nan 0.000 0.604 91 R N -0.886 119.726 120.500 0.186 0.000 3.112 91 R HA 0.609 4.949 4.340 -0.000 0.000 0.227 91 R C 0.549 176.875 176.300 0.043 0.000 1.519 91 R CA -0.477 55.707 56.100 0.140 0.000 1.051 91 R CB 0.138 30.493 30.300 0.091 0.000 1.652 91 R HN 0.459 nan 8.270 nan 0.000 0.517 92 T N 0.778 115.313 114.554 -0.032 0.000 2.542 92 T HA -0.174 4.176 4.350 -0.000 0.000 0.257 92 T C 0.372 175.128 174.700 0.093 0.000 1.111 92 T CA 2.308 64.412 62.100 0.007 0.000 1.203 92 T CB -0.544 68.312 68.868 -0.021 0.000 0.866 92 T HN 0.815 nan 8.240 nan 0.000 0.399 93 K N 0.877 121.331 120.400 0.089 0.000 3.048 93 K HA -0.334 3.986 4.320 -0.000 0.000 0.274 93 K C -0.256 176.433 176.600 0.148 0.000 1.098 93 K CA 1.573 57.915 56.287 0.092 0.000 0.807 93 K CB -2.701 29.837 32.500 0.063 0.000 1.217 93 K HN 0.779 nan 8.250 nan 0.000 0.477 94 H N -2.189 116.910 119.070 0.048 0.000 4.237 94 H HA -0.001 4.555 4.556 0.000 0.000 0.290 94 H C 0.166 175.286 175.328 -0.347 0.000 0.689 94 H CA 0.686 56.691 56.048 -0.073 0.000 0.817 94 H CB -0.778 28.942 29.762 -0.070 0.000 1.217 94 H HN 0.792 nan 8.280 nan 0.000 0.320 95 A N 4.031 126.019 122.820 -1.387 0.000 2.583 95 A HA 0.439 4.759 4.320 -0.000 0.000 0.231 95 A C 0.155 177.383 177.584 -0.593 0.000 1.065 95 A CA 0.454 51.809 52.037 -1.138 0.000 0.760 95 A CB 0.438 18.526 19.000 -1.520 0.000 1.001 95 A HN 0.769 nan 8.150 nan 0.000 0.509 96 V N 1.071 120.805 119.914 -0.299 0.000 2.715 96 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 96 V C 0.263 176.318 176.094 -0.065 0.000 1.054 96 V CA -0.465 61.755 62.300 -0.133 0.000 0.928 96 V CB 2.086 33.877 31.823 -0.052 0.000 1.007 96 V HN 0.920 nan 8.190 nan 0.000 0.437 97 T N 3.592 118.126 114.554 -0.032 0.000 2.786 97 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 97 T C -0.235 174.465 174.700 0.000 0.000 0.992 97 T CA -0.283 61.818 62.100 0.002 0.000 0.954 97 T CB 1.036 69.910 68.868 0.010 0.000 0.934 97 T HN 1.151 nan 8.240 nan 0.000 0.440 98 E N 4.091 124.292 120.200 0.002 0.000 8.480 98 E HA -0.038 4.312 4.350 -0.000 0.000 0.161 98 E C 0.145 176.733 176.600 -0.019 0.000 1.461 98 E CA 0.725 57.118 56.400 -0.011 0.000 2.546 98 E CB -1.166 28.526 29.700 -0.013 0.000 1.386 98 E HN 1.918 nan 8.360 nan 0.000 0.425 99 A N -0.845 121.953 122.820 -0.037 0.000 6.374 99 A HA 0.360 4.680 4.320 -0.000 0.000 0.225 99 A C 0.693 178.234 177.584 -0.072 0.000 2.414 99 A CA 1.264 53.272 52.037 -0.049 0.000 0.680 99 A CB -2.107 16.876 19.000 -0.028 0.000 0.910 99 A HN 2.608 nan 8.150 nan 0.000 0.349 100 S N 0.000 115.653 115.700 -0.078 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 100 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 100 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517