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 3nnh_1_C DATA FIRST_RESID 14 DATA SEQUENCE DAIKMFVGQV PRTWSEKDLR ELFEQYGAVY EINVLRDRSQ NPPQSKGCCF DATA SEQUENCE VTFYTRKAAL EAQNALHNMK VLPGMHHPIQ MKPAD 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.322 176.300 0.037 0.000 2.045 14 D CA 0.000 54.023 54.000 0.038 0.000 0.868 14 D CB 0.000 40.808 40.800 0.013 0.000 0.688 15 A N 0.970 123.793 122.820 0.005 0.000 2.563 15 A HA 0.337 4.657 4.320 0.001 0.000 0.256 15 A C -0.034 177.563 177.584 0.021 0.000 1.056 15 A CA 0.618 52.647 52.037 -0.014 0.000 0.775 15 A CB -0.450 18.483 19.000 -0.112 0.000 0.973 15 A HN 0.406 nan 8.150 nan 0.000 0.516 16 I N 2.182 122.792 120.570 0.067 0.000 2.436 16 I HA 0.418 4.588 4.170 0.001 0.000 0.289 16 I C -0.143 176.033 176.117 0.098 0.000 1.010 16 I CA -0.628 60.716 61.300 0.073 0.000 1.098 16 I CB 1.539 39.583 38.000 0.073 0.000 1.266 16 I HN 0.608 nan 8.210 nan 0.000 0.434 17 K N 8.311 128.752 120.400 0.068 0.000 2.227 17 K HA 0.492 4.812 4.320 0.001 0.000 0.280 17 K C -1.225 175.454 176.600 0.132 0.000 1.041 17 K CA -0.591 55.741 56.287 0.075 0.000 0.905 17 K CB 0.670 33.187 32.500 0.029 0.000 1.068 17 K HN 0.596 nan 8.250 nan 0.000 0.470 18 M N 5.065 124.746 119.600 0.136 0.000 2.294 18 M HA 0.253 4.734 4.480 0.001 0.000 0.335 18 M C -0.531 175.882 176.300 0.189 0.000 1.079 18 M CA -0.824 54.562 55.300 0.143 0.000 0.982 18 M CB 1.058 33.704 32.600 0.078 0.000 1.651 18 M HN 0.509 nan 8.290 nan 0.000 0.437 19 F N 3.358 123.360 119.950 0.086 0.000 2.412 19 F HA 0.535 5.062 4.527 0.001 0.000 0.348 19 F C -0.756 174.997 175.800 -0.079 0.000 1.102 19 F CA -0.314 57.643 58.000 -0.071 0.000 1.196 19 F CB 0.701 39.661 39.000 -0.066 0.000 1.144 19 F HN 0.274 nan 8.300 nan 0.000 0.541 20 V N 5.878 125.126 119.914 -1.110 0.000 2.525 20 V HA 0.683 4.804 4.120 0.001 0.000 0.299 20 V C 0.151 175.698 176.094 -0.912 0.000 1.034 20 V CA -0.452 61.452 62.300 -0.660 0.000 0.863 20 V CB 1.009 32.722 31.823 -0.182 0.000 0.999 20 V HN 1.059 nan 8.190 nan 0.000 0.423 21 G N 1.814 110.321 108.800 -0.488 0.000 2.735 21 G HA2 0.614 4.575 3.960 0.001 0.000 0.301 21 G HA3 0.614 4.575 3.960 0.001 0.000 0.301 21 G C -0.539 174.287 174.900 -0.124 0.000 1.279 21 G CA -0.449 44.499 45.100 -0.254 0.000 1.019 21 G HN 0.528 nan 8.290 nan 0.000 0.497 22 Q N -2.037 117.715 119.800 -0.081 0.000 2.470 22 Q HA -0.142 4.199 4.340 0.001 0.000 0.294 22 Q C -0.413 175.486 176.000 -0.168 0.000 1.356 22 Q CA 0.408 56.163 55.803 -0.080 0.000 0.805 22 Q CB -2.202 26.518 28.738 -0.029 0.000 1.157 22 Q HN 0.424 nan 8.270 nan 0.000 0.431 23 V N 0.721 120.511 119.914 -0.206 0.000 2.555 23 V HA 0.460 4.580 4.120 0.001 0.000 0.302 23 V C -1.942 173.969 176.094 -0.306 0.000 1.038 23 V CA -1.805 60.298 62.300 -0.328 0.000 0.887 23 V CB 2.122 33.788 31.823 -0.262 0.000 0.991 23 V HN 0.050 nan 8.190 nan 0.000 0.434 24 P HA 0.216 nan 4.420 nan 0.000 0.268 24 P C 0.346 177.599 177.300 -0.077 0.000 1.205 24 P CA -0.069 62.869 63.100 -0.270 0.000 0.771 24 P CB 0.504 31.988 31.700 -0.360 0.000 0.858 25 R N 0.798 121.290 120.500 -0.013 0.000 2.316 25 R HA -0.040 4.300 4.340 0.001 0.000 0.202 25 R C 1.468 177.822 176.300 0.090 0.000 1.029 25 R CA 1.392 57.510 56.100 0.029 0.000 1.018 25 R CB -0.611 29.695 30.300 0.010 0.000 0.888 25 R HN 0.611 nan 8.270 nan 0.000 0.471 26 T N -3.243 111.406 114.554 0.159 0.000 3.054 26 T HA -0.003 4.348 4.350 0.001 0.000 0.259 26 T C 0.295 175.144 174.700 0.248 0.000 1.092 26 T CA -0.264 61.944 62.100 0.181 0.000 1.121 26 T CB 0.011 68.987 68.868 0.179 0.000 0.912 26 T HN 0.059 nan 8.240 nan 0.000 0.489 27 W N 4.117 125.403 121.300 -0.023 0.000 2.251 27 W HA 0.510 5.171 4.660 0.001 0.000 0.327 27 W C 0.889 177.395 176.519 -0.021 0.000 1.361 27 W CA -0.941 56.388 57.345 -0.027 0.000 1.234 27 W CB 0.264 29.702 29.460 -0.037 0.000 1.212 27 W HN 0.284 nan 8.180 nan 0.000 0.557 28 S N 1.059 116.831 115.700 0.119 0.000 2.767 28 S HA 0.360 4.831 4.470 0.001 0.000 0.300 28 S C 0.861 175.506 174.600 0.074 0.000 1.123 28 S CA -0.665 57.578 58.200 0.071 0.000 0.992 28 S CB 1.519 64.725 63.200 0.011 0.000 1.138 28 S HN 0.446 nan 8.310 nan 0.000 0.550 29 E N 0.808 121.040 120.200 0.054 0.000 2.086 29 E HA -0.177 4.174 4.350 0.001 0.000 0.200 29 E C 1.796 178.419 176.600 0.039 0.000 1.012 29 E CA 1.528 57.961 56.400 0.054 0.000 0.812 29 E CB -0.144 29.572 29.700 0.027 0.000 0.743 29 E HN 0.610 nan 8.360 nan 0.000 0.453 30 K N 0.516 120.916 120.400 -0.001 0.000 2.097 30 K HA -0.162 4.159 4.320 0.001 0.000 0.205 30 K C 1.129 177.685 176.600 -0.074 0.000 1.050 30 K CA 1.342 57.611 56.287 -0.030 0.000 0.938 30 K CB -0.002 32.471 32.500 -0.046 0.000 0.718 30 K HN 0.138 nan 8.250 nan 0.000 0.442 31 D N 0.924 121.245 120.400 -0.131 0.000 2.144 31 D HA -0.133 4.508 4.640 0.001 0.000 0.200 31 D C 2.069 178.278 176.300 -0.152 0.000 0.978 31 D CA 0.794 54.610 54.000 -0.306 0.000 0.833 31 D CB -0.002 40.432 40.800 -0.610 0.000 0.961 31 D HN 0.214 nan 8.370 nan 0.000 0.470 32 L N 0.479 121.736 121.223 0.057 0.000 2.072 32 L HA -0.052 4.289 4.340 0.001 0.000 0.205 32 L C 2.656 179.560 176.870 0.057 0.000 1.079 32 L CA 0.680 55.590 54.840 0.116 0.000 0.752 32 L CB -0.213 41.996 42.059 0.250 0.000 0.906 32 L HN -0.094 nan 8.230 nan 0.000 0.436 33 R N 0.377 120.945 120.500 0.114 0.000 2.127 33 R HA -0.256 4.085 4.340 0.001 0.000 0.238 33 R C 2.103 178.451 176.300 0.079 0.000 1.134 33 R CA 1.855 58.035 56.100 0.134 0.000 0.975 33 R CB -0.047 30.300 30.300 0.079 0.000 0.865 33 R HN 0.334 nan 8.270 nan 0.000 0.447 34 E N 0.212 120.410 120.200 -0.004 0.000 2.106 34 E HA -0.188 4.162 4.350 0.001 0.000 0.192 34 E C 1.863 178.447 176.600 -0.028 0.000 0.984 34 E CA 1.039 57.419 56.400 -0.034 0.000 0.806 34 E CB -0.117 29.520 29.700 -0.104 0.000 0.750 34 E HN 0.316 nan 8.360 nan 0.000 0.458 35 L N -0.460 120.721 121.223 -0.069 0.000 2.044 35 L HA -0.022 4.318 4.340 0.001 0.000 0.205 35 L C 1.722 178.588 176.870 -0.007 0.000 1.075 35 L CA 1.701 56.480 54.840 -0.103 0.000 0.747 35 L CB -0.498 41.431 42.059 -0.218 0.000 0.903 35 L HN 0.145 nan 8.230 nan 0.000 0.435 36 F N 0.102 120.216 119.950 0.273 0.000 2.367 36 F HA 0.022 4.550 4.527 0.001 0.000 0.298 36 F C 2.418 178.472 175.800 0.424 0.000 1.094 36 F CA 0.758 59.020 58.000 0.437 0.000 1.409 36 F CB -0.748 38.429 39.000 0.294 0.000 1.064 36 F HN 0.163 nan 8.300 nan 0.000 0.528 37 E N 0.093 120.514 120.200 0.369 0.000 2.333 37 E HA -0.220 4.131 4.350 0.001 0.000 0.198 37 E C 1.913 178.603 176.600 0.150 0.000 1.007 37 E CA 0.550 57.108 56.400 0.263 0.000 0.845 37 E CB -0.240 29.553 29.700 0.154 0.000 0.766 37 E HN 0.582 nan 8.360 nan 0.000 0.507 38 Q N -0.663 119.146 119.800 0.015 0.000 2.226 38 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 38 Q C 0.918 176.756 176.000 -0.269 0.000 0.975 38 Q CA 1.154 56.822 55.803 -0.226 0.000 0.866 38 Q CB 0.069 28.498 28.738 -0.514 0.000 0.915 38 Q HN 0.441 nan 8.270 nan 0.000 0.440 39 Y N -1.206 119.209 120.300 0.192 0.000 2.462 39 Y HA 0.332 4.883 4.550 0.001 0.000 0.261 39 Y C 0.947 176.918 175.900 0.118 0.000 1.146 39 Y CA 0.330 58.505 58.100 0.125 0.000 1.283 39 Y CB 1.165 39.677 38.460 0.088 0.000 1.090 39 Y HN 0.030 nan 8.280 nan 0.000 0.526 40 G N -0.566 108.428 108.800 0.323 0.000 2.353 40 G HA2 0.384 4.345 3.960 0.001 0.000 0.308 40 G HA3 0.384 4.345 3.960 0.001 0.000 0.308 40 G C -1.375 173.777 174.900 0.420 0.000 1.418 40 G CA -0.806 44.481 45.100 0.311 0.000 0.966 40 G HN 0.240 nan 8.290 nan 0.000 0.638 41 A N -0.564 122.473 122.820 0.363 0.000 2.520 41 A HA 0.554 4.874 4.320 0.001 0.000 0.245 41 A C 0.433 178.343 177.584 0.544 0.000 1.072 41 A CA 0.228 52.502 52.037 0.396 0.000 0.761 41 A CB 0.493 19.657 19.000 0.274 0.000 1.004 41 A HN 1.686 nan 8.150 nan 0.000 0.499 42 V N 3.972 124.102 119.914 0.360 0.000 2.417 42 V HA 0.160 4.281 4.120 0.001 0.000 0.291 42 V C 0.667 176.815 176.094 0.090 0.000 1.024 42 V CA -0.196 62.147 62.300 0.071 0.000 0.861 42 V CB 1.084 32.871 31.823 -0.060 0.000 0.985 42 V HN 0.991 nan 8.190 nan 0.000 0.436 43 Y N 4.356 124.425 120.300 -0.384 0.000 2.206 43 Y HA 0.216 4.767 4.550 0.001 0.000 0.292 43 Y C 0.912 176.680 175.900 -0.221 0.000 1.123 43 Y CA 1.350 59.128 58.100 -0.536 0.000 1.142 43 Y CB 0.431 38.310 38.460 -0.968 0.000 1.006 43 Y HN 0.672 nan 8.280 nan 0.000 0.518 44 E N -0.177 119.769 120.200 -0.423 0.000 2.392 44 E HA 0.498 4.849 4.350 0.001 0.000 0.279 44 E C -1.838 174.627 176.600 -0.225 0.000 0.964 44 E CA -0.664 55.488 56.400 -0.413 0.000 0.777 44 E CB 1.631 30.978 29.700 -0.589 0.000 1.249 44 E HN 0.085 nan 8.360 nan 0.000 0.449 45 I N 3.072 123.561 120.570 -0.135 0.000 2.499 45 I HA 0.385 4.556 4.170 0.001 0.000 0.288 45 I C -1.061 175.051 176.117 -0.009 0.000 1.048 45 I CA -1.069 60.202 61.300 -0.049 0.000 1.062 45 I CB 1.801 39.814 38.000 0.021 0.000 1.238 45 I HN 0.393 nan 8.210 nan 0.000 0.426 46 N N 5.984 124.712 118.700 0.046 0.000 2.479 46 N HA 0.289 5.030 4.740 0.001 0.000 0.261 46 N C -0.554 175.009 175.510 0.088 0.000 0.979 46 N CA -0.416 52.682 53.050 0.080 0.000 0.930 46 N CB 2.839 41.412 38.487 0.144 0.000 1.172 46 N HN 0.234 nan 8.380 nan 0.000 0.499 47 V N 3.343 123.292 119.914 0.059 0.000 2.470 47 V HA 0.114 4.234 4.120 0.001 0.000 0.276 47 V C 0.871 176.997 176.094 0.053 0.000 1.040 47 V CA -0.461 61.865 62.300 0.042 0.000 1.008 47 V CB 0.357 32.208 31.823 0.047 0.000 0.990 47 V HN 0.433 nan 8.190 nan 0.000 0.477 48 L N 7.342 128.589 121.223 0.040 0.000 2.477 48 L HA 0.332 4.673 4.340 0.001 0.000 0.272 48 L C 0.619 177.517 176.870 0.047 0.000 1.157 48 L CA 0.370 55.250 54.840 0.066 0.000 0.889 48 L CB -0.159 41.939 42.059 0.065 0.000 1.158 48 L HN 0.595 nan 8.230 nan 0.000 0.473 49 R N 1.673 122.204 120.500 0.051 0.000 2.740 49 R HA 0.254 4.594 4.340 0.001 0.000 0.282 49 R C -0.878 175.443 176.300 0.035 0.000 0.969 49 R CA -1.006 55.117 56.100 0.038 0.000 0.918 49 R CB 2.102 32.422 30.300 0.034 0.000 1.175 49 R HN 0.411 nan 8.270 nan 0.000 0.464 50 D N 1.980 122.397 120.400 0.028 0.000 2.483 50 D HA 0.090 4.730 4.640 0.001 0.000 0.220 50 D C 0.562 176.874 176.300 0.021 0.000 1.173 50 D CA -0.043 53.972 54.000 0.024 0.000 0.964 50 D CB 0.548 41.359 40.800 0.019 0.000 1.046 50 D HN 0.369 nan 8.370 nan 0.000 0.517 51 R N 0.827 121.340 120.500 0.022 0.000 2.280 51 R HA -0.076 4.265 4.340 0.001 0.000 0.207 51 R C 2.174 178.483 176.300 0.015 0.000 1.043 51 R CA 0.816 56.927 56.100 0.018 0.000 1.006 51 R CB 0.052 30.363 30.300 0.019 0.000 0.885 51 R HN 0.340 nan 8.270 nan 0.000 0.467 52 S N 0.247 115.956 115.700 0.014 0.000 2.419 52 S HA -0.098 4.373 4.470 0.001 0.000 0.233 52 S C 0.993 175.599 174.600 0.011 0.000 1.016 52 S CA 0.530 58.737 58.200 0.012 0.000 0.974 52 S CB 0.072 63.278 63.200 0.011 0.000 0.786 52 S HN 0.107 nan 8.310 nan 0.000 0.492 53 Q N 2.326 122.133 119.800 0.012 0.000 2.471 53 Q HA 0.357 4.698 4.340 0.001 0.000 0.223 53 Q C -0.428 175.578 176.000 0.010 0.000 1.045 53 Q CA 0.205 56.014 55.803 0.011 0.000 0.956 53 Q CB 0.519 29.263 28.738 0.011 0.000 1.249 53 Q HN 0.881 nan 8.270 nan 0.000 0.549 54 N N -1.252 117.453 118.700 0.009 0.000 2.549 54 N HA 0.454 5.194 4.740 0.001 0.000 0.290 54 N C -2.721 172.794 175.510 0.008 0.000 1.122 54 N CA -1.114 51.941 53.050 0.008 0.000 0.885 54 N CB 0.805 39.296 38.487 0.007 0.000 1.455 54 N HN 0.136 nan 8.380 nan 0.000 0.521 55 P HA 0.270 nan 4.420 nan 0.000 0.270 55 P C -2.577 174.731 177.300 0.012 0.000 1.223 55 P CA -0.755 62.351 63.100 0.010 0.000 0.785 55 P CB -0.205 31.501 31.700 0.010 0.000 0.923 56 P HA -0.019 nan 4.420 nan 0.000 0.264 56 P C -0.598 176.712 177.300 0.018 0.000 1.183 56 P CA 0.318 63.427 63.100 0.016 0.000 0.763 56 P CB 0.334 32.045 31.700 0.017 0.000 0.807 57 Q N 2.243 122.054 119.800 0.018 0.000 2.274 57 Q HA 0.383 4.724 4.340 0.001 0.000 0.260 57 Q C -0.412 175.601 176.000 0.021 0.000 0.974 57 Q CA -0.765 55.048 55.803 0.018 0.000 0.876 57 Q CB 1.238 29.984 28.738 0.014 0.000 1.297 57 Q HN 0.398 nan 8.270 nan 0.000 0.446 58 S N 2.593 118.306 115.700 0.023 0.000 2.564 58 S HA 0.124 4.595 4.470 0.001 0.000 0.278 58 S C 0.418 175.025 174.600 0.012 0.000 1.333 58 S CA -0.086 58.128 58.200 0.022 0.000 1.048 58 S CB 0.602 63.820 63.200 0.031 0.000 0.900 58 S HN 0.710 nan 8.310 nan 0.000 0.505 59 K N 2.866 123.271 120.400 0.010 0.000 2.404 59 K HA 0.175 4.496 4.320 0.001 0.000 0.194 59 K C 1.207 177.801 176.600 -0.010 0.000 1.023 59 K CA 0.492 56.784 56.287 0.007 0.000 1.094 59 K CB -0.053 32.461 32.500 0.023 0.000 0.841 59 K HN 1.024 nan 8.250 nan 0.000 0.523 60 G N 1.961 110.744 108.800 -0.029 0.000 2.147 60 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 60 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 60 G C 0.177 175.015 174.900 -0.103 0.000 1.005 60 G CA 0.300 45.362 45.100 -0.063 0.000 0.713 60 G HN 0.442 nan 8.290 nan 0.000 0.515 61 C N -1.856 117.370 119.300 -0.124 0.000 3.340 61 C HA 0.960 5.420 4.460 0.001 0.000 0.333 61 C C 0.461 175.270 174.990 -0.302 0.000 1.464 61 C CA -0.554 58.294 59.018 -0.285 0.000 1.337 61 C CB 1.540 29.099 27.740 -0.300 0.000 1.740 61 C HN 2.001 nan 8.230 nan 0.000 0.450 62 C N -1.215 117.767 119.300 -0.530 0.000 3.295 62 C HA 0.841 5.302 4.460 0.001 0.000 0.341 62 C C -1.574 173.081 174.990 -0.559 0.000 1.418 62 C CA -0.642 58.158 59.018 -0.363 0.000 1.240 62 C CB 0.272 27.946 27.740 -0.111 0.000 1.562 62 C HN 0.938 nan 8.230 nan 0.000 0.457 63 F N 0.789 120.690 119.950 -0.082 0.000 2.469 63 F HA 0.742 5.270 4.527 0.001 0.000 0.332 63 F C 0.244 175.949 175.800 -0.159 0.000 1.103 63 F CA -0.674 57.276 58.000 -0.083 0.000 0.979 63 F CB 1.966 40.960 39.000 -0.010 0.000 1.137 63 F HN 0.679 nan 8.300 nan 0.000 0.463 64 V N 2.707 122.575 119.914 -0.076 0.000 2.638 64 V HA 0.619 4.739 4.120 0.001 0.000 0.306 64 V C -0.903 175.002 176.094 -0.315 0.000 1.052 64 V CA -0.155 61.948 62.300 -0.328 0.000 0.885 64 V CB 2.099 33.437 31.823 -0.809 0.000 0.999 64 V HN 0.790 nan 8.190 nan 0.000 0.424 65 T N 7.860 122.223 114.554 -0.317 0.000 2.772 65 T HA 0.585 4.936 4.350 0.001 0.000 0.288 65 T C -0.654 173.867 174.700 -0.298 0.000 0.994 65 T CA 0.059 62.045 62.100 -0.189 0.000 0.951 65 T CB 0.571 69.429 68.868 -0.016 0.000 0.933 65 T HN 0.420 nan 8.240 nan 0.000 0.447 66 F N 1.101 121.025 119.950 -0.043 0.000 2.378 66 F HA 0.360 4.888 4.527 0.001 0.000 0.325 66 F C 1.080 176.864 175.800 -0.026 0.000 1.097 66 F CA -0.848 57.154 58.000 0.003 0.000 1.079 66 F CB 0.694 39.719 39.000 0.043 0.000 1.240 66 F HN 0.610 nan 8.300 nan 0.000 0.519 67 Y N -0.428 120.030 120.300 0.263 0.000 2.457 67 Y HA 0.017 4.567 4.550 0.001 0.000 0.292 67 Y C 1.288 177.245 175.900 0.095 0.000 1.125 67 Y CA 0.784 58.956 58.100 0.119 0.000 1.254 67 Y CB -0.021 38.495 38.460 0.094 0.000 1.012 67 Y HN 0.507 nan 8.280 nan 0.000 0.555 68 T N -2.483 112.234 114.554 0.272 0.000 2.912 68 T HA 0.318 4.668 4.350 0.001 0.000 0.299 68 T C 0.666 175.418 174.700 0.087 0.000 1.052 68 T CA -1.066 61.122 62.100 0.146 0.000 0.996 68 T CB 2.182 71.119 68.868 0.116 0.000 1.070 68 T HN 0.326 nan 8.240 nan 0.000 0.465 69 R N 2.032 122.557 120.500 0.042 0.000 2.189 69 R HA 0.068 4.409 4.340 0.001 0.000 0.223 69 R C 1.992 178.261 176.300 -0.051 0.000 1.092 69 R CA 0.885 56.984 56.100 -0.002 0.000 0.989 69 R CB -0.260 30.042 30.300 0.003 0.000 0.876 69 R HN 0.651 nan 8.270 nan 0.000 0.457 70 K N 1.069 121.449 120.400 -0.033 0.000 2.097 70 K HA -0.095 4.226 4.320 0.001 0.000 0.206 70 K C 2.010 178.548 176.600 -0.105 0.000 1.049 70 K CA 1.396 57.655 56.287 -0.047 0.000 0.933 70 K CB -0.154 32.339 32.500 -0.012 0.000 0.717 70 K HN 0.306 nan 8.250 nan 0.000 0.442 71 A N 0.984 123.719 122.820 -0.143 0.000 1.897 71 A HA -0.014 4.307 4.320 0.001 0.000 0.215 71 A C 2.304 179.454 177.584 -0.723 0.000 1.181 71 A CA 1.566 53.426 52.037 -0.295 0.000 0.620 71 A CB -0.633 18.256 19.000 -0.184 0.000 0.821 71 A HN 0.455 nan 8.150 nan 0.000 0.443 72 A N -0.073 122.289 122.820 -0.762 0.000 1.902 72 A HA -0.021 4.300 4.320 0.001 0.000 0.217 72 A C 2.121 179.487 177.584 -0.363 0.000 1.181 72 A CA 1.496 53.097 52.037 -0.727 0.000 0.623 72 A CB -0.592 18.291 19.000 -0.195 0.000 0.818 72 A HN 0.478 nan 8.150 nan 0.000 0.443 73 L N -1.100 119.984 121.223 -0.232 0.000 2.156 73 L HA -0.125 4.215 4.340 0.001 0.000 0.208 73 L C 2.444 179.216 176.870 -0.163 0.000 1.095 73 L CA 1.330 56.081 54.840 -0.149 0.000 0.770 73 L CB -0.561 41.444 42.059 -0.091 0.000 0.914 73 L HN 0.404 nan 8.230 nan 0.000 0.439 74 E N 0.485 120.572 120.200 -0.189 0.000 2.107 74 E HA -0.152 4.198 4.350 0.001 0.000 0.191 74 E C 2.364 178.747 176.600 -0.362 0.000 0.982 74 E CA 1.067 57.370 56.400 -0.162 0.000 0.809 74 E CB -0.115 29.560 29.700 -0.043 0.000 0.756 74 E HN 0.472 nan 8.360 nan 0.000 0.459 75 A N 1.099 123.594 122.820 -0.542 0.000 1.873 75 A HA -0.271 4.049 4.320 0.001 0.000 0.215 75 A C 2.140 179.506 177.584 -0.363 0.000 1.186 75 A CA 1.621 53.185 52.037 -0.787 0.000 0.616 75 A CB -0.547 18.194 19.000 -0.432 0.000 0.823 75 A HN 0.227 nan 8.150 nan 0.000 0.442 76 Q N -0.284 119.394 119.800 -0.203 0.000 2.030 76 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 76 Q C 1.831 177.808 176.000 -0.038 0.000 0.986 76 Q CA 1.911 57.671 55.803 -0.071 0.000 0.843 76 Q CB -0.237 28.457 28.738 -0.073 0.000 0.904 76 Q HN 0.635 nan 8.270 nan 0.000 0.420 77 N N 0.030 118.685 118.700 -0.075 0.000 2.149 77 N HA -0.159 4.582 4.740 0.001 0.000 0.188 77 N C 1.367 176.866 175.510 -0.018 0.000 1.019 77 N CA 1.475 54.507 53.050 -0.030 0.000 0.857 77 N CB -0.251 38.214 38.487 -0.037 0.000 0.997 77 N HN 0.376 nan 8.380 nan 0.000 0.426 78 A N -0.448 122.323 122.820 -0.082 0.000 2.132 78 A HA 0.200 4.521 4.320 0.001 0.000 0.213 78 A C 2.063 179.647 177.584 0.001 0.000 1.154 78 A CA 0.375 52.391 52.037 -0.035 0.000 0.753 78 A CB 0.142 19.111 19.000 -0.050 0.000 0.826 78 A HN 0.166 nan 8.150 nan 0.000 0.469 79 L N -2.580 118.639 121.223 -0.006 0.000 2.588 79 L HA 0.176 4.516 4.340 0.001 0.000 0.194 79 L C 0.874 177.784 176.870 0.067 0.000 1.070 79 L CA -0.237 54.631 54.840 0.047 0.000 0.852 79 L CB -0.442 41.666 42.059 0.083 0.000 1.199 79 L HN 0.498 nan 8.230 nan 0.000 0.486 80 H N 2.024 121.099 119.070 0.009 0.000 3.187 80 H HA -0.081 4.476 4.556 0.001 0.000 0.286 80 H C 0.516 175.854 175.328 0.016 0.000 0.944 80 H CA 1.088 57.146 56.048 0.017 0.000 1.429 80 H CB -0.280 29.491 29.762 0.015 0.000 1.483 80 H HN 0.218 nan 8.280 nan 0.000 0.555 81 N N 2.619 121.071 118.700 -0.412 0.000 2.828 81 N HA -0.230 4.511 4.740 0.001 0.000 0.248 81 N C 0.206 175.652 175.510 -0.106 0.000 1.044 81 N CA 0.848 53.716 53.050 -0.304 0.000 0.851 81 N CB -0.311 37.953 38.487 -0.371 0.000 1.136 81 N HN 0.526 nan 8.380 nan 0.000 0.572 82 M N -0.114 119.453 119.600 -0.055 0.000 2.999 82 M HA 0.131 4.611 4.480 0.001 0.000 0.246 82 M C 0.819 177.117 176.300 -0.004 0.000 1.478 82 M CA 0.826 56.120 55.300 -0.010 0.000 1.243 82 M CB -0.452 32.158 32.600 0.018 0.000 1.213 82 M HN 0.068 nan 8.290 nan 0.000 0.564 83 K N 1.742 122.141 120.400 -0.001 0.000 2.185 83 K HA 0.465 4.786 4.320 0.001 0.000 0.269 83 K C -1.245 175.340 176.600 -0.024 0.000 0.987 83 K CA -0.212 56.076 56.287 0.002 0.000 0.865 83 K CB 1.651 34.165 32.500 0.025 0.000 1.090 83 K HN -0.086 nan 8.250 nan 0.000 0.450 84 V N 6.051 125.950 119.914 -0.025 0.000 2.318 84 V HA 0.175 4.296 4.120 0.001 0.000 0.271 84 V C -0.010 176.047 176.094 -0.063 0.000 1.030 84 V CA -1.011 61.264 62.300 -0.042 0.000 0.844 84 V CB 0.635 32.441 31.823 -0.028 0.000 1.015 84 V HN 0.735 nan 8.190 nan 0.000 0.460 85 L N 8.051 129.195 121.223 -0.132 0.000 2.492 85 L HA 0.248 4.589 4.340 0.001 0.000 0.280 85 L C -1.968 174.824 176.870 -0.129 0.000 1.240 85 L CA -1.531 53.182 54.840 -0.211 0.000 0.831 85 L CB -0.315 41.441 42.059 -0.506 0.000 1.100 85 L HN 0.418 nan 8.230 nan 0.000 0.505 86 P HA 0.249 nan 4.420 nan 0.000 0.267 86 P C 0.611 177.909 177.300 -0.002 0.000 1.205 86 P CA 0.654 63.768 63.100 0.024 0.000 0.765 86 P CB 0.658 32.436 31.700 0.129 0.000 0.828 87 G N 1.653 110.463 108.800 0.017 0.000 2.225 87 G HA2 -0.217 3.743 3.960 0.001 0.000 0.254 87 G HA3 -0.217 3.743 3.960 0.001 0.000 0.254 87 G C 0.198 175.119 174.900 0.034 0.000 0.988 87 G CA -0.292 44.825 45.100 0.028 0.000 0.625 87 G HN 0.396 nan 8.290 nan 0.000 0.527 88 M N 0.064 119.665 119.600 0.001 0.000 2.291 88 M HA 0.410 4.891 4.480 0.001 0.000 0.324 88 M C 1.117 177.501 176.300 0.141 0.000 1.148 88 M CA -0.080 55.219 55.300 -0.001 0.000 1.104 88 M CB 0.441 33.000 32.600 -0.069 0.000 1.483 88 M HN 0.269 nan 8.290 nan 0.000 0.467 89 H N -0.568 118.406 119.070 -0.159 0.000 2.549 89 H HA 0.228 4.784 4.556 0.001 0.000 0.279 89 H C -0.456 174.505 175.328 -0.612 0.000 1.018 89 H CA -0.094 55.758 56.048 -0.328 0.000 1.175 89 H CB 0.587 30.142 29.762 -0.344 0.000 1.485 89 H HN 0.438 nan 8.280 nan 0.000 0.543 90 H N -0.474 118.630 119.070 0.056 0.000 3.016 90 H HA 0.214 4.771 4.556 0.001 0.000 0.362 90 H C -2.752 172.553 175.328 -0.039 0.000 1.233 90 H CA -2.089 53.959 56.048 0.000 0.000 1.124 90 H CB 1.960 31.719 29.762 -0.004 0.000 1.850 90 H HN 0.029 nan 8.280 nan 0.000 0.549 91 P HA 0.158 nan 4.420 nan 0.000 0.275 91 P C 0.408 177.684 177.300 -0.040 0.000 1.227 91 P CA -0.379 62.714 63.100 -0.013 0.000 0.781 91 P CB 0.683 32.352 31.700 -0.052 0.000 0.906 92 I N 2.302 122.839 120.570 -0.054 0.000 2.989 92 I HA -0.146 4.024 4.170 0.001 0.000 0.311 92 I C 0.907 177.004 176.117 -0.033 0.000 1.221 92 I CA 0.797 62.072 61.300 -0.042 0.000 1.449 92 I CB -0.040 37.952 38.000 -0.014 0.000 1.325 92 I HN 0.196 nan 8.210 nan 0.000 0.557 93 Q N 7.882 127.703 119.800 0.035 0.000 2.340 93 Q HA 0.513 4.853 4.340 0.001 0.000 0.259 93 Q C -0.617 175.539 176.000 0.260 0.000 0.964 93 Q CA -0.206 55.714 55.803 0.195 0.000 0.900 93 Q CB 2.057 30.918 28.738 0.204 0.000 1.228 93 Q HN 0.609 nan 8.270 nan 0.000 0.449 94 M N 4.255 124.112 119.600 0.428 0.000 2.106 94 M HA 0.334 4.815 4.480 0.001 0.000 0.288 94 M C -1.432 174.913 176.300 0.075 0.000 0.941 94 M CA -0.427 54.991 55.300 0.198 0.000 0.934 94 M CB 1.123 33.819 32.600 0.160 0.000 1.551 94 M HN 0.418 nan 8.290 nan 0.000 0.437 95 K N 4.106 124.568 120.400 0.104 0.000 2.509 95 K HA 0.733 5.054 4.320 0.001 0.000 0.266 95 K C -3.387 173.269 176.600 0.094 0.000 0.987 95 K CA -1.917 54.384 56.287 0.023 0.000 0.868 95 K CB 0.989 33.476 32.500 -0.023 0.000 1.421 95 K HN 0.229 nan 8.250 nan 0.000 0.444 96 P HA -0.024 nan 4.420 nan 0.000 0.262 96 P C -0.575 176.799 177.300 0.123 0.000 1.182 96 P CA 0.343 63.492 63.100 0.081 0.000 0.761 96 P CB 0.326 32.048 31.700 0.038 0.000 0.795 97 A N 3.832 126.766 122.820 0.189 0.000 2.466 97 A HA 0.097 4.418 4.320 0.001 0.000 0.238 97 A C 0.552 178.205 177.584 0.116 0.000 1.074 97 A CA -0.185 52.005 52.037 0.256 0.000 0.774 97 A CB -0.157 19.075 19.000 0.387 0.000 1.015 97 A HN 0.477 nan 8.150 nan 0.000 0.498 98 D N 0.000 120.453 120.400 0.089 0.000 6.856 98 D HA 0.000 4.641 4.640 0.001 0.000 0.175 98 D CA 0.000 54.014 54.000 0.023 0.000 0.868 98 D CB 0.000 40.801 40.800 0.002 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683