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 2ii8_1_G DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPXX XXXXXXXXXX ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.009 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 L N 3.198 124.428 121.223 0.011 0.000 2.499 2 L HA 0.374 4.715 4.340 0.001 0.000 0.273 2 L C 0.856 177.738 176.870 0.018 0.000 1.195 2 L CA 0.685 55.534 54.840 0.015 0.000 0.882 2 L CB 0.540 42.609 42.059 0.016 0.000 1.133 2 L HN 0.559 nan 8.230 nan 0.000 0.483 3 S N 4.618 120.331 115.700 0.021 0.000 2.601 3 S HA 0.766 5.236 4.470 0.001 0.000 0.312 3 S C -0.493 174.130 174.600 0.039 0.000 1.107 3 S CA -0.489 57.728 58.200 0.028 0.000 1.129 3 S CB -0.157 63.056 63.200 0.022 0.000 0.982 3 S HN 0.417 nan 8.310 nan 0.000 0.469 4 I N 3.259 123.861 120.570 0.054 0.000 2.582 4 I HA 0.799 4.969 4.170 0.001 0.000 0.292 4 I C 0.629 176.818 176.117 0.119 0.000 1.066 4 I CA -0.705 60.639 61.300 0.073 0.000 1.053 4 I CB 1.870 39.909 38.000 0.065 0.000 1.241 4 I HN 0.793 nan 8.210 nan 0.000 0.421 5 G N 4.654 113.551 108.800 0.162 0.000 2.451 5 G HA2 -0.020 3.941 3.960 0.001 0.000 0.208 5 G HA3 -0.020 3.941 3.960 0.001 0.000 0.208 5 G C -0.971 174.052 174.900 0.206 0.000 1.248 5 G CA -0.278 45.004 45.100 0.305 0.000 0.989 5 G HN 1.033 nan 8.290 nan 0.000 0.559 6 R N -2.714 117.963 120.500 0.296 0.000 2.747 6 R HA 0.729 5.069 4.340 0.001 0.000 0.272 6 R C 0.763 177.151 176.300 0.146 0.000 1.032 6 R CA 0.067 56.198 56.100 0.053 0.000 0.896 6 R CB 0.748 30.887 30.300 -0.269 0.000 1.253 6 R HN 1.099 nan 8.270 nan 0.000 0.461 7 T N -3.373 111.200 114.554 0.032 0.000 3.081 7 T HA 0.161 4.511 4.350 0.001 0.000 0.250 7 T C 0.461 175.222 174.700 0.102 0.000 1.100 7 T CA -0.015 62.142 62.100 0.095 0.000 1.038 7 T CB -0.184 68.714 68.868 0.049 0.000 0.962 7 T HN 0.464 nan 8.240 nan 0.000 0.516 8 C N 1.475 120.753 119.300 -0.036 0.000 2.446 8 C HA 0.740 5.201 4.460 0.001 0.000 0.329 8 C C -1.998 172.879 174.990 -0.189 0.000 1.166 8 C CA -1.349 57.661 59.018 -0.013 0.000 1.341 8 C CB -0.421 27.299 27.740 -0.033 0.000 1.970 8 C HN 0.614 nan 8.230 nan 0.000 0.452 9 W N 4.313 125.632 121.300 0.032 0.000 2.785 9 W HA 0.687 5.348 4.660 0.001 0.000 0.333 9 W C -0.144 176.392 176.519 0.030 0.000 1.062 9 W CA -0.297 57.064 57.345 0.027 0.000 1.233 9 W CB 1.891 31.371 29.460 0.033 0.000 1.413 9 W HN 0.956 nan 8.180 nan 0.000 0.489 10 A N 3.938 126.881 122.820 0.205 0.000 2.343 10 A HA 0.862 5.183 4.320 0.001 0.000 0.316 10 A C -1.195 176.446 177.584 0.096 0.000 1.104 10 A CA -0.745 51.358 52.037 0.110 0.000 0.768 10 A CB 0.688 19.692 19.000 0.007 0.000 1.213 10 A HN 0.629 nan 8.150 nan 0.000 0.456 11 I N 2.735 123.340 120.570 0.058 0.000 2.354 11 I HA 0.333 4.504 4.170 0.001 0.000 0.286 11 I C 1.185 177.222 176.117 -0.134 0.000 1.007 11 I CA -0.458 60.814 61.300 -0.046 0.000 1.167 11 I CB 1.908 39.880 38.000 -0.046 0.000 1.320 11 I HN 0.787 nan 8.210 nan 0.000 0.458 12 A N 4.417 127.143 122.820 -0.156 0.000 2.067 12 A HA -0.008 4.313 4.320 0.001 0.000 0.217 12 A C 1.022 178.464 177.584 -0.236 0.000 1.156 12 A CA 0.984 52.920 52.037 -0.167 0.000 0.683 12 A CB -0.088 18.838 19.000 -0.123 0.000 0.808 12 A HN 0.655 nan 8.150 nan 0.000 0.455 13 E N -0.414 119.595 120.200 -0.318 0.000 2.250 13 E HA 0.582 4.933 4.350 0.001 0.000 0.269 13 E C -0.249 175.973 176.600 -0.630 0.000 1.018 13 E CA -0.038 56.133 56.400 -0.382 0.000 0.873 13 E CB 1.370 30.907 29.700 -0.271 0.000 1.134 13 E HN 0.405 nan 8.360 nan 0.000 0.403 14 G N 1.864 110.172 108.800 -0.820 0.000 2.657 14 G HA2 0.433 4.394 3.960 0.001 0.000 0.303 14 G HA3 0.433 4.394 3.960 0.001 0.000 0.303 14 G C -2.242 171.912 174.900 -1.244 0.000 1.457 14 G CA -0.635 43.532 45.100 -1.555 0.000 0.982 14 G HN 0.411 nan 8.290 nan 0.000 0.583 15 Y N 2.341 122.228 120.300 -0.688 0.000 2.333 15 Y HA 0.560 5.111 4.550 0.001 0.000 0.319 15 Y C -1.296 174.647 175.900 0.073 0.000 1.200 15 Y CA -1.002 57.013 58.100 -0.140 0.000 1.084 15 Y CB 1.216 39.602 38.460 -0.124 0.000 1.268 15 Y HN 0.587 nan 8.280 nan 0.000 0.422 16 I N 9.302 129.699 120.570 -0.289 0.000 2.312 16 I HA 0.391 4.562 4.170 0.001 0.000 0.290 16 I C -2.133 173.646 176.117 -0.562 0.000 1.008 16 I CA -2.056 59.045 61.300 -0.332 0.000 1.226 16 I CB 1.259 38.988 38.000 -0.453 0.000 1.371 16 I HN 0.386 nan 8.210 nan 0.000 0.468 17 P HA 0.238 nan 4.420 nan 0.000 0.273 17 P C -2.319 175.012 177.300 0.051 0.000 1.250 17 P CA -0.845 62.220 63.100 -0.059 0.000 0.793 17 P CB -0.508 31.281 31.700 0.149 0.000 1.011 32 T N 1.534 116.135 114.554 0.077 0.000 2.841 32 T HA 0.623 4.974 4.350 0.001 0.000 0.285 32 T C -0.696 173.896 174.700 -0.180 0.000 0.991 32 T CA -0.616 61.420 62.100 -0.106 0.000 0.966 32 T CB 2.157 70.957 68.868 -0.114 0.000 0.962 32 T HN 0.098 nan 8.240 nan 0.000 0.438 33 V N 2.849 122.570 119.914 -0.321 0.000 2.385 33 V HA 0.251 4.371 4.120 0.001 0.000 0.269 33 V C 0.233 176.146 176.094 -0.302 0.000 1.043 33 V CA -0.825 61.306 62.300 -0.281 0.000 0.906 33 V CB 0.231 31.844 31.823 -0.351 0.000 0.995 33 V HN 1.044 nan 8.190 nan 0.000 0.467 34 C N 7.023 126.114 119.300 -0.348 0.000 2.273 34 C HA 0.647 5.107 4.460 0.001 0.000 0.328 34 C C 0.242 175.071 174.990 -0.269 0.000 1.275 34 C CA -0.751 58.015 59.018 -0.420 0.000 1.704 34 C CB -0.660 26.722 27.740 -0.596 0.000 2.326 34 C HN 0.708 nan 8.230 nan 0.000 0.517 35 I N 4.016 124.488 120.570 -0.163 0.000 2.474 35 I HA 0.503 4.673 4.170 0.001 0.000 0.294 35 I C -0.546 175.517 176.117 -0.089 0.000 1.005 35 I CA -0.595 60.605 61.300 -0.166 0.000 1.113 35 I CB 1.661 39.585 38.000 -0.126 0.000 1.289 35 I HN 0.432 nan 8.210 nan 0.000 0.436 36 L N 6.382 127.542 121.223 -0.105 0.000 2.362 36 L HA 0.470 4.811 4.340 0.001 0.000 0.275 36 L C -0.728 176.125 176.870 -0.029 0.000 0.998 36 L CA -0.032 54.780 54.840 -0.046 0.000 0.820 36 L CB 1.595 43.631 42.059 -0.039 0.000 1.270 36 L HN 0.634 nan 8.230 nan 0.000 0.415 37 N N 3.855 122.550 118.700 -0.008 0.000 2.609 37 N HA 0.447 5.187 4.740 0.001 0.000 0.234 37 N C 0.239 175.754 175.510 0.009 0.000 1.001 37 N CA 0.163 53.217 53.050 0.006 0.000 0.926 37 N CB 1.413 39.905 38.487 0.008 0.000 1.130 37 N HN 0.886 nan 8.380 nan 0.000 0.510 38 A N 2.547 125.376 122.820 0.014 0.000 2.251 38 A HA 0.256 4.577 4.320 0.001 0.000 0.209 38 A C 1.018 178.610 177.584 0.014 0.000 1.187 38 A CA -0.082 51.963 52.037 0.014 0.000 0.823 38 A CB -0.026 18.985 19.000 0.018 0.000 0.846 38 A HN 0.613 nan 8.150 nan 0.000 0.486 39 G N -1.350 107.459 108.800 0.014 0.000 2.522 39 G HA2 0.396 4.356 3.960 0.001 0.000 0.304 39 G HA3 0.396 4.356 3.960 0.001 0.000 0.304 39 G C -0.293 174.610 174.900 0.004 0.000 1.210 39 G CA -0.248 44.858 45.100 0.010 0.000 0.960 39 G HN 0.084 nan 8.290 nan 0.000 0.497 40 D N -0.994 119.407 120.400 0.002 0.000 2.328 40 D HA 0.090 4.731 4.640 0.001 0.000 0.226 40 D C 0.510 176.807 176.300 -0.005 0.000 1.066 40 D CA 0.478 54.478 54.000 -0.000 0.000 0.861 40 D CB 0.626 41.427 40.800 0.001 0.000 0.912 40 D HN 0.549 nan 8.370 nan 0.000 0.521 41 E N 0.860 121.051 120.200 -0.014 0.000 2.266 41 E HA 0.171 4.522 4.350 0.001 0.000 0.268 41 E C -1.018 175.556 176.600 -0.043 0.000 0.879 41 E CA -0.808 55.574 56.400 -0.031 0.000 0.762 41 E CB 1.533 31.206 29.700 -0.046 0.000 1.199 41 E HN -0.261 nan 8.360 nan 0.000 0.422 42 D N 1.591 121.962 120.400 -0.047 0.000 2.423 42 D HA 0.212 4.853 4.640 0.001 0.000 0.238 42 D C -0.707 175.508 176.300 -0.142 0.000 1.142 42 D CA 0.387 54.366 54.000 -0.035 0.000 0.884 42 D CB 1.155 41.991 40.800 0.061 0.000 1.199 42 D HN 0.446 nan 8.370 nan 0.000 0.438 43 A N 2.721 125.520 122.820 -0.036 0.000 2.258 43 A HA 0.316 4.636 4.320 0.001 0.000 0.316 43 A C -0.791 176.867 177.584 0.124 0.000 1.279 43 A CA -0.727 51.291 52.037 -0.032 0.000 0.876 43 A CB 0.282 19.295 19.000 0.023 0.000 1.170 43 A HN 0.452 nan 8.150 nan 0.000 0.520 44 H N 2.189 121.280 119.070 0.034 0.000 2.846 44 H HA 0.344 4.901 4.556 0.001 0.000 0.278 44 H C -0.266 175.091 175.328 0.047 0.000 1.117 44 H CA -0.462 55.608 56.048 0.035 0.000 1.406 44 H CB 0.430 30.211 29.762 0.032 0.000 1.445 44 H HN 0.266 nan 8.280 nan 0.000 0.469 45 V N 4.320 124.332 119.914 0.164 0.000 2.481 45 V HA 0.183 4.303 4.120 0.001 0.000 0.286 45 V C 0.462 176.628 176.094 0.119 0.000 1.042 45 V CA -0.597 61.777 62.300 0.122 0.000 0.928 45 V CB 1.476 33.351 31.823 0.086 0.000 0.986 45 V HN 0.709 nan 8.190 nan 0.000 0.462 46 E N 5.098 125.373 120.200 0.126 0.000 2.199 46 E HA 0.545 4.895 4.350 0.001 0.000 0.265 46 E C -1.192 175.504 176.600 0.159 0.000 0.882 46 E CA -0.509 55.971 56.400 0.133 0.000 0.759 46 E CB 2.575 32.344 29.700 0.116 0.000 1.148 46 E HN 0.515 nan 8.360 nan 0.000 0.412 47 I N 2.202 122.890 120.570 0.198 0.000 2.377 47 I HA 0.263 4.433 4.170 0.001 0.000 0.293 47 I C -0.082 176.208 176.117 0.288 0.000 0.987 47 I CA -0.494 60.939 61.300 0.222 0.000 1.185 47 I CB 1.796 39.898 38.000 0.169 0.000 1.341 47 I HN 0.336 nan 8.210 nan 0.000 0.455 48 T N 6.345 121.043 114.554 0.240 0.000 2.823 48 T HA 0.544 4.894 4.350 0.001 0.000 0.279 48 T C -0.189 174.591 174.700 0.132 0.000 0.998 48 T CA -0.448 61.747 62.100 0.159 0.000 0.994 48 T CB 1.629 70.543 68.868 0.076 0.000 0.960 48 T HN 0.177 nan 8.240 nan 0.000 0.448 49 I N 3.258 123.834 120.570 0.011 0.000 2.378 49 I HA 0.374 4.545 4.170 0.001 0.000 0.291 49 I C -0.728 175.180 176.117 -0.349 0.000 0.992 49 I CA -0.966 60.273 61.300 -0.101 0.000 1.154 49 I CB 0.974 38.855 38.000 -0.198 0.000 1.315 49 I HN 0.629 nan 8.210 nan 0.000 0.448 50 Y N 5.791 125.947 120.300 -0.239 0.000 2.387 50 Y HA 0.516 5.067 4.550 0.001 0.000 0.330 50 Y C -0.262 175.362 175.900 -0.460 0.000 1.133 50 Y CA -0.242 57.734 58.100 -0.207 0.000 1.152 50 Y CB 1.399 39.821 38.460 -0.064 0.000 1.215 50 Y HN 0.348 nan 8.280 nan 0.000 0.466 51 Y N -1.149 119.284 120.300 0.222 0.000 2.630 51 Y HA 0.249 4.799 4.550 0.001 0.000 0.337 51 Y C 1.147 177.129 175.900 0.136 0.000 1.051 51 Y CA -0.869 57.330 58.100 0.166 0.000 1.121 51 Y CB 1.688 40.212 38.460 0.108 0.000 1.299 51 Y HN 0.549 nan 8.280 nan 0.000 0.498 52 S N -1.164 114.705 115.700 0.281 0.000 2.496 52 S HA -0.058 4.412 4.470 0.001 0.000 0.224 52 S C 0.230 174.915 174.600 0.143 0.000 0.996 52 S CA 1.195 59.495 58.200 0.167 0.000 0.927 52 S CB -0.244 63.032 63.200 0.128 0.000 0.774 52 S HN 0.783 nan 8.310 nan 0.000 0.524 53 D N -0.039 120.458 120.400 0.161 0.000 2.567 53 D HA 0.193 4.834 4.640 0.001 0.000 0.268 53 D C -0.147 176.201 176.300 0.081 0.000 1.448 53 D CA -0.412 53.648 54.000 0.099 0.000 0.811 53 D CB -0.304 40.537 40.800 0.068 0.000 1.192 53 D HN 0.633 nan 8.370 nan 0.000 0.488 54 K N -0.921 119.551 120.400 0.121 0.000 2.555 54 K HA 0.505 4.826 4.320 0.001 0.000 0.279 54 K C -0.566 176.117 176.600 0.139 0.000 0.986 54 K CA -0.925 55.410 56.287 0.079 0.000 0.880 54 K CB 1.617 34.107 32.500 -0.017 0.000 1.474 54 K HN -0.319 nan 8.250 nan 0.000 0.433 55 E N 1.971 122.224 120.200 0.088 0.000 2.418 55 E HA 0.121 4.472 4.350 0.001 0.000 0.261 55 E C -2.004 174.651 176.600 0.092 0.000 1.070 55 E CA -1.363 55.084 56.400 0.079 0.000 0.931 55 E CB 0.081 29.803 29.700 0.037 0.000 0.954 55 E HN 0.452 nan 8.360 nan 0.000 0.439 56 P HA 0.088 nan 4.420 nan 0.000 0.272 56 P C -0.489 176.772 177.300 -0.066 0.000 1.230 56 P CA -0.212 62.771 63.100 -0.195 0.000 0.788 56 P CB 0.645 31.904 31.700 -0.734 0.000 0.949 57 V N 0.985 120.904 119.914 0.008 0.000 2.459 57 V HA 0.825 4.946 4.120 0.001 0.000 0.295 57 V C 0.746 176.868 176.094 0.047 0.000 1.029 57 V CA 0.363 62.700 62.300 0.063 0.000 0.874 57 V CB 0.852 32.803 31.823 0.212 0.000 0.985 57 V HN 1.124 nan 8.190 nan 0.000 0.438 58 G N 5.133 113.875 108.800 -0.096 0.000 2.352 58 G HA2 0.313 4.274 3.960 0.001 0.000 0.283 58 G HA3 0.313 4.274 3.960 0.001 0.000 0.283 58 G C -3.309 171.520 174.900 -0.118 0.000 1.308 58 G CA -0.639 44.370 45.100 -0.151 0.000 0.892 58 G HN 0.607 nan 8.290 nan 0.000 0.504 59 P HA 0.463 nan 4.420 nan 0.000 0.280 59 P C -1.287 175.976 177.300 -0.062 0.000 1.244 59 P CA -0.108 62.995 63.100 0.005 0.000 0.784 59 P CB 0.396 32.118 31.700 0.037 0.000 0.913 60 Y N 1.876 122.190 120.300 0.023 0.000 2.436 60 Y HA 0.239 4.790 4.550 0.001 0.000 0.336 60 Y C 1.527 177.441 175.900 0.024 0.000 1.049 60 Y CA 0.112 58.225 58.100 0.022 0.000 1.294 60 Y CB 0.635 39.114 38.460 0.031 0.000 1.179 60 Y HN 0.125 nan 8.280 nan 0.000 0.520 61 R N 4.423 125.001 120.500 0.130 0.000 2.474 61 R HA 0.818 5.159 4.340 0.001 0.000 0.295 61 R C -1.262 175.079 176.300 0.067 0.000 0.980 61 R CA -0.980 55.168 56.100 0.079 0.000 0.934 61 R CB 1.334 31.651 30.300 0.027 0.000 1.101 61 R HN 0.702 nan 8.270 nan 0.000 0.469 62 L N -2.360 118.897 121.223 0.057 0.000 2.775 62 L HA 0.587 4.928 4.340 0.001 0.000 0.263 62 L C -0.997 175.907 176.870 0.057 0.000 1.017 62 L CA -0.819 54.046 54.840 0.041 0.000 0.891 62 L CB 2.223 44.305 42.059 0.037 0.000 1.482 62 L HN 0.336 nan 8.230 nan 0.000 0.410 63 T N 0.770 115.355 114.554 0.052 0.000 2.841 63 T HA 0.735 5.085 4.350 0.001 0.000 0.283 63 T C -0.904 173.840 174.700 0.073 0.000 1.000 63 T CA -0.511 61.650 62.100 0.101 0.000 0.977 63 T CB 1.916 70.840 68.868 0.093 0.000 0.979 63 T HN 0.528 nan 8.240 nan 0.000 0.446 64 V N 6.136 126.098 119.914 0.080 0.000 2.334 64 V HA 0.354 4.474 4.120 0.001 0.000 0.281 64 V C -2.261 173.862 176.094 0.049 0.000 1.016 64 V CA -2.165 60.162 62.300 0.045 0.000 0.832 64 V CB 1.134 32.972 31.823 0.024 0.000 0.999 64 V HN 0.678 nan 8.190 nan 0.000 0.439 65 P HA 0.187 nan 4.420 nan 0.000 0.271 65 P C -0.103 177.208 177.300 0.020 0.000 1.233 65 P CA -0.134 62.988 63.100 0.036 0.000 0.789 65 P CB 0.530 32.247 31.700 0.028 0.000 0.951 66 A N 2.487 125.316 122.820 0.015 0.000 2.567 66 A HA -0.040 4.280 4.320 0.001 0.000 0.240 66 A C 0.574 178.163 177.584 0.007 0.000 1.053 66 A CA 0.179 52.220 52.037 0.007 0.000 0.755 66 A CB -0.976 18.028 19.000 0.006 0.000 0.978 66 A HN 0.667 nan 8.150 nan 0.000 0.507 67 R N -0.024 120.480 120.500 0.006 0.000 3.416 67 R HA -0.165 4.176 4.340 0.001 0.000 0.263 67 R C -0.299 176.003 176.300 0.002 0.000 1.053 67 R CA 1.039 57.141 56.100 0.004 0.000 0.705 67 R CB -1.407 28.896 30.300 0.004 0.000 1.124 67 R HN 0.719 nan 8.270 nan 0.000 0.444 68 R N -0.817 119.685 120.500 0.003 0.000 2.836 68 R HA 0.515 4.855 4.340 0.001 0.000 0.269 68 R C 0.059 176.359 176.300 0.001 0.000 1.010 68 R CA -0.747 55.353 56.100 -0.000 0.000 0.930 68 R CB 1.715 32.015 30.300 0.001 0.000 1.218 68 R HN 0.039 nan 8.270 nan 0.000 0.473 69 T N -0.103 114.451 114.554 0.000 0.000 2.950 69 T HA 0.606 4.957 4.350 0.001 0.000 0.288 69 T C -1.114 173.599 174.700 0.020 0.000 1.035 69 T CA -0.560 61.550 62.100 0.016 0.000 1.028 69 T CB 1.251 70.137 68.868 0.030 0.000 1.109 69 T HN 0.477 nan 8.240 nan 0.000 0.514 70 K N 1.188 121.627 120.400 0.065 0.000 2.543 70 K HA 0.318 4.639 4.320 0.001 0.000 0.255 70 K C -1.595 175.116 176.600 0.184 0.000 0.934 70 K CA -0.652 55.676 56.287 0.067 0.000 0.810 70 K CB 1.217 33.729 32.500 0.020 0.000 1.315 70 K HN 0.800 nan 8.250 nan 0.000 0.433 71 H N 1.874 120.898 119.070 -0.077 0.000 2.476 71 H HA 0.387 4.944 4.556 0.001 0.000 0.328 71 H C -0.914 174.348 175.328 -0.109 0.000 1.073 71 H CA -1.146 54.845 56.048 -0.096 0.000 1.229 71 H CB 1.840 31.556 29.762 -0.077 0.000 1.432 71 H HN 0.080 nan 8.280 nan 0.000 0.477 72 V N 4.982 124.850 119.914 -0.077 0.000 2.409 72 V HA 0.257 4.378 4.120 0.001 0.000 0.291 72 V C 0.205 176.160 176.094 -0.231 0.000 1.020 72 V CA -0.773 61.439 62.300 -0.147 0.000 0.848 72 V CB 1.581 33.276 31.823 -0.213 0.000 0.990 72 V HN 0.726 nan 8.190 nan 0.000 0.430 73 R N 3.017 123.429 120.500 -0.147 0.000 2.265 73 R HA 0.354 4.695 4.340 0.001 0.000 0.314 73 R C 0.380 176.606 176.300 -0.123 0.000 1.053 73 R CA -0.389 55.646 56.100 -0.108 0.000 0.931 73 R CB 0.794 31.084 30.300 -0.018 0.000 1.024 73 R HN 0.631 nan 8.270 nan 0.000 0.457 74 F N 1.428 121.368 119.950 -0.017 0.000 2.161 74 F HA -0.262 4.265 4.527 0.001 0.000 0.300 74 F C 2.310 178.028 175.800 -0.136 0.000 1.089 74 F CA 1.415 59.368 58.000 -0.079 0.000 1.282 74 F CB -0.382 38.645 39.000 0.045 0.000 1.010 74 F HN 0.669 nan 8.300 nan 0.000 0.485 75 N N 0.196 118.950 118.700 0.089 0.000 2.192 75 N HA -0.196 4.544 4.740 0.001 0.000 0.188 75 N C 0.791 176.322 175.510 0.035 0.000 1.013 75 N CA 1.433 54.490 53.050 0.011 0.000 0.863 75 N CB -0.116 38.376 38.487 0.009 0.000 0.990 75 N HN 0.195 nan 8.380 nan 0.000 0.430 76 D N 0.166 120.577 120.400 0.019 0.000 2.340 76 D HA 0.064 4.705 4.640 0.001 0.000 0.220 76 D C -0.192 176.122 176.300 0.024 0.000 1.039 76 D CA 0.021 54.034 54.000 0.021 0.000 0.866 76 D CB 0.133 40.936 40.800 0.005 0.000 0.913 76 D HN 0.146 nan 8.370 nan 0.000 0.523 77 L N 1.907 123.130 121.223 0.001 0.000 2.380 77 L HA 0.219 4.560 4.340 0.001 0.000 0.273 77 L C 1.358 178.318 176.870 0.150 0.000 1.138 77 L CA 0.354 55.208 54.840 0.024 0.000 0.832 77 L CB 0.511 42.423 42.059 -0.245 0.000 1.124 77 L HN 0.128 nan 8.230 nan 0.000 0.454 78 N N -0.067 118.782 118.700 0.249 0.000 1.941 78 N HA 0.033 4.773 4.740 0.001 0.000 0.229 78 N C -0.621 174.976 175.510 0.145 0.000 1.397 78 N CA -0.315 52.856 53.050 0.200 0.000 0.824 78 N CB 0.948 39.498 38.487 0.104 0.000 1.083 78 N HN 0.445 nan 8.380 nan 0.000 0.488 79 D N 2.500 122.976 120.400 0.126 0.000 2.440 79 D HA 0.304 4.945 4.640 0.001 0.000 0.239 79 D C -1.745 174.345 176.300 -0.350 0.000 1.084 79 D CA -2.031 51.938 54.000 -0.051 0.000 0.843 79 D CB 2.283 43.073 40.800 -0.017 0.000 1.097 79 D HN -0.038 nan 8.370 nan 0.000 0.531 80 P HA 0.185 nan 4.420 nan 0.000 0.231 80 P C -0.434 176.775 177.300 -0.151 0.000 1.168 80 P CA 0.218 63.136 63.100 -0.303 0.000 0.779 80 P CB 0.577 32.087 31.700 -0.316 0.000 0.844 81 A N -0.917 121.860 122.820 -0.072 0.000 2.594 81 A HA 0.603 4.924 4.320 0.001 0.000 0.296 81 A C -3.234 174.475 177.584 0.208 0.000 1.056 81 A CA -1.271 50.800 52.037 0.058 0.000 0.693 81 A CB 0.405 19.420 19.000 0.025 0.000 1.278 81 A HN -0.241 nan 8.150 nan 0.000 0.408 82 P HA 0.462 nan 4.420 nan 0.000 0.272 82 P C -0.635 176.729 177.300 0.107 0.000 1.230 82 P CA -0.124 63.056 63.100 0.133 0.000 0.788 82 P CB 0.407 32.163 31.700 0.093 0.000 0.949 83 I N 3.498 124.087 120.570 0.030 0.000 2.371 83 I HA 0.196 4.366 4.170 0.001 0.000 0.290 83 I C -1.710 174.418 176.117 0.018 0.000 1.028 83 I CA -2.185 59.079 61.300 -0.061 0.000 1.345 83 I CB 0.602 38.353 38.000 -0.414 0.000 1.407 83 I HN 0.207 nan 8.210 nan 0.000 0.501 84 P HA 0.025 nan 4.420 nan 0.000 0.266 84 P C -0.497 176.886 177.300 0.137 0.000 1.195 84 P CA 0.338 63.494 63.100 0.094 0.000 0.768 84 P CB 0.361 32.068 31.700 0.012 0.000 0.838 85 H N 0.600 119.638 119.070 -0.054 0.000 2.597 85 H HA 0.002 4.558 4.556 0.001 0.000 0.370 85 H C 0.549 175.803 175.328 -0.124 0.000 1.281 85 H CA -0.370 55.618 56.048 -0.099 0.000 1.422 85 H CB 0.315 30.027 29.762 -0.082 0.000 1.524 85 H HN 0.464 nan 8.280 nan 0.000 0.607 86 D N 0.271 120.565 120.400 -0.177 0.000 2.737 86 D HA -0.160 4.480 4.640 0.001 0.000 0.233 86 D C -1.049 175.292 176.300 0.069 0.000 1.155 86 D CA 1.057 54.970 54.000 -0.145 0.000 0.667 86 D CB -0.973 39.871 40.800 0.074 0.000 1.060 86 D HN 0.481 nan 8.370 nan 0.000 0.427 87 T N 0.782 115.357 114.554 0.035 0.000 2.881 87 T HA 0.316 4.666 4.350 0.001 0.000 0.290 87 T C -0.719 174.226 174.700 0.407 0.000 1.000 87 T CA -0.953 61.298 62.100 0.251 0.000 0.978 87 T CB 1.646 70.652 68.868 0.231 0.000 0.997 87 T HN -0.076 nan 8.240 nan 0.000 0.443 88 D N 2.930 123.557 120.400 0.377 0.000 2.390 88 D HA 0.505 5.146 4.640 0.001 0.000 0.249 88 D C -0.091 176.366 176.300 0.261 0.000 1.144 88 D CA 0.255 54.398 54.000 0.238 0.000 0.880 88 D CB 0.527 41.407 40.800 0.132 0.000 1.182 88 D HN 0.487 nan 8.370 nan 0.000 0.451 89 F N -0.398 119.527 119.950 -0.042 0.000 2.754 89 F HA 0.837 5.364 4.527 0.001 0.000 0.320 89 F C -1.395 174.272 175.800 -0.221 0.000 1.156 89 F CA -1.256 56.614 58.000 -0.217 0.000 0.950 89 F CB 0.954 39.694 39.000 -0.433 0.000 1.388 89 F HN 0.327 nan 8.300 nan 0.000 0.485 90 A N 0.401 123.189 122.820 -0.053 0.000 2.593 90 A HA 0.907 5.228 4.320 0.001 0.000 0.290 90 A C -1.249 176.415 177.584 0.133 0.000 1.126 90 A CA -0.209 51.770 52.037 -0.097 0.000 0.695 90 A CB 1.344 20.290 19.000 -0.090 0.000 1.290 90 A HN 1.631 nan 8.150 nan 0.000 0.414 91 S N -0.974 114.804 115.700 0.130 0.000 2.588 91 S HA 0.805 5.275 4.470 0.001 0.000 0.275 91 S C -1.263 173.485 174.600 0.247 0.000 1.130 91 S CA -0.708 57.660 58.200 0.280 0.000 0.855 91 S CB 1.461 64.883 63.200 0.370 0.000 1.116 91 S HN 1.210 nan 8.310 nan 0.000 0.472 92 V N 1.573 121.677 119.914 0.316 0.000 2.487 92 V HA 0.535 4.656 4.120 0.001 0.000 0.298 92 V C -1.054 175.188 176.094 0.248 0.000 1.028 92 V CA -0.575 61.876 62.300 0.252 0.000 0.860 92 V CB 1.316 33.302 31.823 0.272 0.000 0.991 92 V HN 0.864 nan 8.190 nan 0.000 0.427 93 I N 4.740 125.456 120.570 0.242 0.000 2.355 93 I HA 0.489 4.660 4.170 0.001 0.000 0.288 93 I C -0.061 176.199 176.117 0.239 0.000 0.999 93 I CA -0.051 61.382 61.300 0.223 0.000 1.163 93 I CB 1.518 39.634 38.000 0.193 0.000 1.316 93 I HN 0.561 nan 8.210 nan 0.000 0.454 94 Q N 3.912 123.824 119.800 0.187 0.000 2.365 94 Q HA 0.713 5.054 4.340 0.001 0.000 0.269 94 Q C -0.938 175.150 176.000 0.147 0.000 1.061 94 Q CA -0.727 55.173 55.803 0.162 0.000 0.816 94 Q CB 2.769 31.585 28.738 0.129 0.000 1.325 94 Q HN 0.645 nan 8.270 nan 0.000 0.446 95 S N 0.052 115.833 115.700 0.136 0.000 2.569 95 S HA 0.218 4.689 4.470 0.001 0.000 0.280 95 S C 0.289 174.935 174.600 0.077 0.000 1.111 95 S CA -0.600 57.667 58.200 0.112 0.000 0.887 95 S CB 0.933 64.209 63.200 0.127 0.000 1.095 95 S HN 0.857 nan 8.310 nan 0.000 0.476 96 N N 1.394 120.123 118.700 0.048 0.000 2.244 96 N HA -0.065 4.676 4.740 0.001 0.000 0.183 96 N C 0.556 176.067 175.510 0.003 0.000 1.016 96 N CA 1.267 54.324 53.050 0.012 0.000 0.866 96 N CB -0.271 38.194 38.487 -0.037 0.000 0.980 96 N HN 0.409 nan 8.380 nan 0.000 0.430 97 V N -4.664 115.253 119.914 0.006 0.000 3.001 97 V HA 0.610 4.730 4.120 0.001 0.000 0.314 97 V C -2.929 173.199 176.094 0.057 0.000 1.099 97 V CA -3.013 59.295 62.300 0.014 0.000 0.989 97 V CB 1.709 33.523 31.823 -0.014 0.000 1.040 97 V HN -0.185 nan 8.190 nan 0.000 0.434 98 P HA 0.418 nan 4.420 nan 0.000 0.268 98 P C -0.505 176.877 177.300 0.136 0.000 1.204 98 P CA 0.343 63.514 63.100 0.117 0.000 0.768 98 P CB 0.232 31.986 31.700 0.091 0.000 0.842 99 I N -0.865 119.842 120.570 0.228 0.000 3.074 99 I HA 0.668 4.838 4.170 0.001 0.000 0.310 99 I C -1.183 175.054 176.117 0.201 0.000 1.153 99 I CA -1.491 59.898 61.300 0.148 0.000 0.993 99 I CB 2.310 40.351 38.000 0.069 0.000 1.237 99 I HN -0.109 nan 8.210 nan 0.000 0.443 100 V N 3.484 123.366 119.914 -0.053 0.000 2.459 100 V HA 0.566 4.686 4.120 0.001 0.000 0.295 100 V C -0.221 175.458 176.094 -0.691 0.000 1.029 100 V CA -0.608 61.522 62.300 -0.283 0.000 0.874 100 V CB 1.719 33.482 31.823 -0.099 0.000 0.985 100 V HN 0.538 nan 8.190 nan 0.000 0.438 101 V N 4.805 123.849 119.914 -1.450 0.000 2.588 101 V HA 0.525 4.645 4.120 0.001 0.000 0.304 101 V C -0.420 175.234 176.094 -0.733 0.000 1.042 101 V CA -0.515 61.148 62.300 -1.062 0.000 0.877 101 V CB 1.749 32.840 31.823 -1.221 0.000 0.996 101 V HN 0.953 nan 8.190 nan 0.000 0.425 102 Q N 3.183 122.754 119.800 -0.383 0.000 2.353 102 Q HA 0.422 4.763 4.340 0.001 0.000 0.268 102 Q C -1.121 174.809 176.000 -0.116 0.000 1.045 102 Q CA -0.696 54.988 55.803 -0.199 0.000 0.811 102 Q CB 1.798 30.434 28.738 -0.170 0.000 1.305 102 Q HN 0.936 nan 8.270 nan 0.000 0.447 103 H N 3.973 122.986 119.070 -0.094 0.000 2.552 103 H HA 0.224 4.781 4.556 0.001 0.000 0.311 103 H C -0.513 174.792 175.328 -0.039 0.000 1.071 103 H CA 0.344 56.370 56.048 -0.037 0.000 1.307 103 H CB 0.812 30.593 29.762 0.032 0.000 1.416 103 H HN 0.896 nan 8.280 nan 0.000 0.464 104 T N 0.000 114.253 114.554 -0.502 0.000 3.816 104 T HA 0.000 4.351 4.350 0.001 0.000 0.228 104 T CA 0.000 61.865 62.100 -0.392 0.000 1.349 104 T CB 0.000 68.621 68.868 -0.412 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658