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 3h1k_1_S DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.924 174.900 0.040 0.000 0.946 10 G CA 0.000 45.121 45.100 0.035 0.000 0.502 11 R N 0.181 120.701 120.500 0.033 0.000 2.307 11 R HA 0.212 4.552 4.340 -0.000 0.000 0.200 11 R C 1.969 178.286 176.300 0.030 0.000 0.893 11 R CA -0.163 55.957 56.100 0.034 0.000 1.042 11 R CB 0.246 30.562 30.300 0.026 0.000 1.059 11 R HN 0.387 nan 8.270 nan 0.000 0.530 12 L N 1.454 122.691 121.223 0.025 0.000 2.056 12 L HA 0.023 4.363 4.340 -0.000 0.000 0.202 12 L C 2.125 179.011 176.870 0.026 0.000 1.086 12 L CA 1.592 56.442 54.840 0.017 0.000 0.758 12 L CB -0.340 41.724 42.059 0.009 0.000 0.912 12 L HN 0.056 nan 8.230 nan 0.000 0.446 13 M N -1.911 117.710 119.600 0.035 0.000 2.700 13 M HA -0.081 4.399 4.480 -0.000 0.000 0.249 13 M C 1.107 177.448 176.300 0.068 0.000 1.082 13 M CA 1.553 56.885 55.300 0.052 0.000 1.077 13 M CB -0.640 31.990 32.600 0.050 0.000 1.477 13 M HN 0.256 nan 8.290 nan 0.000 0.529 14 D N 1.192 121.629 120.400 0.062 0.000 2.347 14 D HA -0.010 4.630 4.640 -0.000 0.000 0.213 14 D C 1.803 178.137 176.300 0.058 0.000 0.985 14 D CA 0.542 54.590 54.000 0.080 0.000 0.879 14 D CB 0.194 41.041 40.800 0.078 0.000 0.919 14 D HN 0.508 nan 8.370 nan 0.000 0.526 15 R N -0.118 120.405 120.500 0.038 0.000 2.105 15 R HA 0.128 4.468 4.340 -0.000 0.000 0.214 15 R C 2.502 178.825 176.300 0.039 0.000 1.091 15 R CA 0.020 56.128 56.100 0.014 0.000 1.007 15 R CB -0.046 30.258 30.300 0.007 0.000 0.912 15 R HN 0.234 nan 8.270 nan 0.000 0.450 16 I N 1.196 121.821 120.570 0.093 0.000 2.087 16 I HA -0.371 3.799 4.170 -0.000 0.000 0.240 16 I C 2.477 178.754 176.117 0.266 0.000 1.054 16 I CA 1.697 63.135 61.300 0.229 0.000 1.311 16 I CB -0.415 37.709 38.000 0.206 0.000 1.024 16 I HN 0.135 nan 8.210 nan 0.000 0.402 17 R N 0.640 121.228 120.500 0.146 0.000 2.140 17 R HA -0.279 4.061 4.340 -0.000 0.000 0.250 17 R C 2.330 178.582 176.300 -0.080 0.000 1.150 17 R CA 1.994 58.174 56.100 0.133 0.000 0.966 17 R CB -0.518 29.886 30.300 0.173 0.000 0.869 17 R HN 0.383 nan 8.270 nan 0.000 0.445 18 K N 0.074 120.194 120.400 -0.465 0.000 2.057 18 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 18 K C 1.922 178.448 176.600 -0.122 0.000 1.049 18 K CA 1.607 57.401 56.287 -0.821 0.000 0.931 18 K CB -0.250 31.841 32.500 -0.682 0.000 0.714 18 K HN 0.209 nan 8.250 nan 0.000 0.440 19 W N 0.895 122.124 121.300 -0.117 0.000 2.309 19 W HA -0.318 4.342 4.660 -0.000 0.000 0.326 19 W C 1.915 178.451 176.519 0.028 0.000 1.222 19 W CA 1.997 59.331 57.345 -0.018 0.000 1.237 19 W CB -1.303 28.166 29.460 0.014 0.000 1.180 19 W HN 0.207 nan 8.180 nan 0.000 0.456 20 Y N 0.223 120.351 120.300 -0.288 0.000 2.132 20 Y HA -0.417 4.133 4.550 -0.000 0.000 0.280 20 Y C 2.574 178.303 175.900 -0.286 0.000 1.193 20 Y CA 2.732 60.506 58.100 -0.544 0.000 1.157 20 Y CB -1.606 36.714 38.460 -0.234 0.000 0.966 20 Y HN 0.291 nan 8.280 nan 0.000 0.511 21 Y N 1.089 121.261 120.300 -0.214 0.000 2.114 21 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 21 Y C 2.225 177.889 175.900 -0.394 0.000 1.165 21 Y CA 2.385 60.369 58.100 -0.194 0.000 1.148 21 Y CB -0.601 37.869 38.460 0.017 0.000 0.972 21 Y HN 0.204 nan 8.280 nan 0.000 0.504 22 N N 0.098 118.720 118.700 -0.130 0.000 2.409 22 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 22 N C 1.849 177.139 175.510 -0.367 0.000 1.032 22 N CA 0.872 53.817 53.050 -0.176 0.000 0.898 22 N CB -0.232 38.272 38.487 0.028 0.000 0.971 22 N HN 0.507 nan 8.380 nan 0.000 0.441 23 A N 1.535 124.020 122.820 -0.557 0.000 1.855 23 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 23 A C 2.420 179.649 177.584 -0.591 0.000 1.191 23 A CA 1.756 53.409 52.037 -0.641 0.000 0.613 23 A CB -0.830 17.548 19.000 -1.036 0.000 0.829 23 A HN 0.271 nan 8.150 nan 0.000 0.442 24 A N -1.129 121.221 122.820 -0.784 0.000 1.933 24 A HA 0.286 4.606 4.320 -0.000 0.000 0.218 24 A C 2.029 179.371 177.584 -0.403 0.000 1.175 24 A CA 1.670 53.379 52.037 -0.547 0.000 0.628 24 A CB -1.496 17.218 19.000 -0.477 0.000 0.814 24 A HN 2.091 nan 8.150 nan 0.000 0.444 25 G N -0.821 107.604 108.800 -0.625 0.000 2.372 25 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.297 25 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.297 25 G C 0.221 174.855 174.900 -0.444 0.000 1.005 25 G CA 0.535 45.267 45.100 -0.612 0.000 1.173 25 G HN 1.197 nan 8.290 nan 0.000 0.511 26 F N -1.027 118.731 119.950 -0.321 0.000 2.754 26 F HA 0.138 4.665 4.527 -0.000 0.000 0.297 26 F C 1.801 177.532 175.800 -0.114 0.000 1.122 26 F CA 0.042 57.959 58.000 -0.139 0.000 1.400 26 F CB -0.469 38.425 39.000 -0.177 0.000 1.117 26 F HN 0.256 nan 8.300 nan 0.000 0.587 27 N N 2.387 120.785 118.700 -0.503 0.000 2.120 27 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 27 N C 1.315 176.641 175.510 -0.307 0.000 1.024 27 N CA 1.184 54.089 53.050 -0.242 0.000 0.852 27 N CB -0.610 37.760 38.487 -0.195 0.000 1.003 27 N HN 0.402 nan 8.380 nan 0.000 0.424 28 K N 0.226 120.199 120.400 -0.711 0.000 2.228 28 K HA -0.169 4.150 4.320 -0.000 0.000 0.205 28 K C 1.274 177.436 176.600 -0.730 0.000 1.045 28 K CA 1.398 56.928 56.287 -1.262 0.000 0.931 28 K CB -0.293 31.386 32.500 -1.369 0.000 0.727 28 K HN 0.371 nan 8.250 nan 0.000 0.458 29 Y N -0.586 119.554 120.300 -0.267 0.000 2.500 29 Y HA 0.093 4.643 4.550 -0.000 0.000 0.270 29 Y C 1.518 177.380 175.900 -0.064 0.000 1.134 29 Y CA 0.495 58.517 58.100 -0.131 0.000 1.293 29 Y CB 0.867 39.265 38.460 -0.103 0.000 1.063 29 Y HN 0.249 nan 8.280 nan 0.000 0.534 30 G N 0.468 109.315 108.800 0.078 0.000 2.131 30 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.223 30 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.223 30 G C -0.098 174.867 174.900 0.109 0.000 0.990 30 G CA -0.117 45.040 45.100 0.096 0.000 0.671 30 G HN 0.197 nan 8.290 nan 0.000 0.521 31 L N 0.146 121.467 121.223 0.163 0.000 2.454 31 L HA 0.743 5.083 4.340 -0.000 0.000 0.256 31 L C 1.001 178.011 176.870 0.234 0.000 1.136 31 L CA -0.927 54.008 54.840 0.158 0.000 0.804 31 L CB 0.761 42.912 42.059 0.154 0.000 1.181 31 L HN 0.043 nan 8.230 nan 0.000 0.469 32 M N 0.273 119.922 119.600 0.081 0.000 2.644 32 M HA 0.335 4.815 4.480 -0.000 0.000 0.316 32 M C 0.839 177.095 176.300 -0.073 0.000 1.200 32 M CA -0.476 54.858 55.300 0.057 0.000 0.944 32 M CB 1.661 34.113 32.600 -0.247 0.000 1.691 32 M HN 0.558 nan 8.290 nan 0.000 0.471 33 R N 1.061 121.587 120.500 0.044 0.000 2.143 33 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 33 R C 0.609 176.726 176.300 -0.306 0.000 1.126 33 R CA 2.772 58.712 56.100 -0.266 0.000 0.927 33 R CB -0.146 30.208 30.300 0.089 0.000 0.860 33 R HN 0.687 nan 8.270 nan 0.000 0.433 34 D N 0.361 120.673 120.400 -0.147 0.000 2.403 34 D HA -0.102 4.538 4.640 -0.000 0.000 0.227 34 D C 0.970 177.293 176.300 0.039 0.000 0.995 34 D CA 0.862 54.851 54.000 -0.019 0.000 0.928 34 D CB -0.124 40.761 40.800 0.142 0.000 0.887 34 D HN 0.329 nan 8.370 nan 0.000 0.529 35 D N -0.534 119.819 120.400 -0.078 0.000 2.120 35 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 35 D C 2.265 178.523 176.300 -0.071 0.000 0.972 35 D CA 1.464 55.462 54.000 -0.003 0.000 0.837 35 D CB -0.625 40.152 40.800 -0.039 0.000 0.989 35 D HN 0.300 nan 8.370 nan 0.000 0.469 36 T N -0.567 113.865 114.554 -0.203 0.000 3.025 36 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 36 T C 1.202 175.834 174.700 -0.114 0.000 1.126 36 T CA 0.038 62.008 62.100 -0.216 0.000 1.105 36 T CB -0.584 68.036 68.868 -0.414 0.000 0.884 36 T HN 0.021 nan 8.240 nan 0.000 0.522 37 L N 2.344 123.525 121.223 -0.070 0.000 2.540 37 L HA 0.114 4.454 4.340 -0.000 0.000 0.276 37 L C 0.508 177.411 176.870 0.055 0.000 1.212 37 L CA -0.680 54.159 54.840 -0.002 0.000 0.893 37 L CB 0.085 42.151 42.059 0.011 0.000 1.138 37 L HN 0.388 nan 8.230 nan 0.000 0.491 38 Y N 4.100 124.374 120.300 -0.044 0.000 2.465 38 Y HA -0.007 4.543 4.550 -0.000 0.000 0.331 38 Y C 0.458 176.348 175.900 -0.018 0.000 1.102 38 Y CA -0.792 57.288 58.100 -0.034 0.000 1.358 38 Y CB 0.289 38.730 38.460 -0.031 0.000 1.213 38 Y HN 0.515 nan 8.280 nan 0.000 0.525 39 E N 5.879 125.852 120.200 -0.378 0.000 1.999 39 E HA -0.003 4.347 4.350 -0.000 0.000 0.296 39 E C -0.254 175.917 176.600 -0.715 0.000 1.187 39 E CA -0.247 55.897 56.400 -0.428 0.000 1.229 39 E CB -0.454 29.137 29.700 -0.183 0.000 1.131 39 E HN 0.626 nan 8.360 nan 0.000 0.478 40 D N 0.499 120.446 120.400 -0.756 0.000 2.414 40 D HA -0.044 4.596 4.640 -0.000 0.000 0.259 40 D C 0.391 176.536 176.300 -0.258 0.000 1.269 40 D CA -0.381 53.295 54.000 -0.541 0.000 1.028 40 D CB 0.648 41.258 40.800 -0.317 0.000 1.093 40 D HN -0.047 nan 8.370 nan 0.000 0.545 41 D N -0.647 119.663 120.400 -0.150 0.000 2.133 41 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 41 D C 1.267 177.520 176.300 -0.078 0.000 0.997 41 D CA 1.701 55.646 54.000 -0.091 0.000 0.840 41 D CB 0.051 40.819 40.800 -0.054 0.000 0.947 41 D HN 0.370 nan 8.370 nan 0.000 0.452 42 D N -0.042 120.316 120.400 -0.070 0.000 2.095 42 D HA -0.127 4.513 4.640 -0.000 0.000 0.192 42 D C 2.392 178.662 176.300 -0.050 0.000 0.990 42 D CA 0.701 54.673 54.000 -0.046 0.000 0.836 42 D CB -0.783 39.998 40.800 -0.031 0.000 0.979 42 D HN 0.034 nan 8.370 nan 0.000 0.447 43 V N 1.760 121.632 119.914 -0.070 0.000 2.277 43 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 43 V C 2.441 178.496 176.094 -0.065 0.000 1.067 43 V CA 1.740 64.002 62.300 -0.063 0.000 1.047 43 V CB -0.428 31.337 31.823 -0.097 0.000 0.649 43 V HN 0.208 nan 8.190 nan 0.000 0.447 44 K N -0.365 119.980 120.400 -0.090 0.000 2.059 44 K HA -0.285 4.035 4.320 -0.000 0.000 0.212 44 K C 2.128 178.693 176.600 -0.059 0.000 1.050 44 K CA 2.156 58.398 56.287 -0.076 0.000 0.927 44 K CB -0.329 32.121 32.500 -0.083 0.000 0.714 44 K HN 0.589 nan 8.250 nan 0.000 0.447 45 E N 0.713 120.883 120.200 -0.051 0.000 2.015 45 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 45 E C 1.867 178.453 176.600 -0.024 0.000 0.991 45 E CA 1.604 57.979 56.400 -0.041 0.000 0.802 45 E CB -0.371 29.308 29.700 -0.034 0.000 0.759 45 E HN 0.204 nan 8.360 nan 0.000 0.447 46 A N 1.213 124.033 122.820 0.000 0.000 1.881 46 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 46 A C 2.416 180.015 177.584 0.026 0.000 1.215 46 A CA 2.235 54.305 52.037 0.055 0.000 0.648 46 A CB -1.318 17.721 19.000 0.065 0.000 0.832 46 A HN 0.394 nan 8.150 nan 0.000 0.455 47 L N -0.942 120.260 121.223 -0.036 0.000 2.103 47 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 47 L C 2.552 179.337 176.870 -0.141 0.000 1.080 47 L CA 2.203 57.001 54.840 -0.070 0.000 0.764 47 L CB -0.611 41.435 42.059 -0.022 0.000 0.890 47 L HN 0.434 nan 8.230 nan 0.000 0.435 48 K N -0.201 120.119 120.400 -0.132 0.000 2.211 48 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 48 K C 2.149 178.672 176.600 -0.129 0.000 1.050 48 K CA 1.003 57.178 56.287 -0.186 0.000 0.945 48 K CB -0.084 32.340 32.500 -0.125 0.000 0.732 48 K HN 0.352 nan 8.250 nan 0.000 0.451 49 R N 0.585 121.074 120.500 -0.020 0.000 2.200 49 R HA 0.104 4.444 4.340 -0.000 0.000 0.208 49 R C 0.507 176.926 176.300 0.197 0.000 1.033 49 R CA 0.043 56.188 56.100 0.074 0.000 1.000 49 R CB -0.120 30.248 30.300 0.113 0.000 0.906 49 R HN 0.103 nan 8.270 nan 0.000 0.462 50 L N 3.308 124.585 121.223 0.091 0.000 2.578 50 L HA 0.020 4.360 4.340 -0.000 0.000 0.279 50 L C -2.002 174.896 176.870 0.045 0.000 1.227 50 L CA -1.328 53.506 54.840 -0.010 0.000 0.900 50 L CB 0.042 42.007 42.059 -0.158 0.000 1.144 50 L HN -0.199 nan 8.230 nan 0.000 0.496 51 P HA -0.006 nan 4.420 nan 0.000 0.268 51 P C 0.452 177.795 177.300 0.072 0.000 1.204 51 P CA -0.068 63.079 63.100 0.077 0.000 0.768 51 P CB 0.753 32.508 31.700 0.091 0.000 0.842 52 E N 3.780 124.021 120.200 0.069 0.000 2.239 52 E HA -0.379 3.971 4.350 -0.000 0.000 0.240 52 E C 1.140 177.813 176.600 0.122 0.000 1.079 52 E CA 2.884 59.345 56.400 0.102 0.000 0.991 52 E CB -0.744 28.996 29.700 0.067 0.000 0.863 52 E HN 0.687 nan 8.360 nan 0.000 0.491 53 D N 0.246 120.690 120.400 0.074 0.000 2.156 53 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 53 D C 2.199 178.534 176.300 0.059 0.000 0.998 53 D CA 2.140 56.175 54.000 0.057 0.000 0.842 53 D CB -0.926 39.900 40.800 0.044 0.000 0.974 53 D HN 0.377 nan 8.370 nan 0.000 0.447 54 L N -1.180 120.073 121.223 0.051 0.000 2.051 54 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 54 L C 2.630 179.505 176.870 0.008 0.000 1.076 54 L CA 1.692 56.551 54.840 0.033 0.000 0.758 54 L CB -0.655 41.377 42.059 -0.046 0.000 0.890 54 L HN 0.187 nan 8.230 nan 0.000 0.433 55 Y N 0.973 121.214 120.300 -0.098 0.000 2.133 55 Y HA -0.233 4.317 4.550 -0.000 0.000 0.287 55 Y C 2.561 178.451 175.900 -0.017 0.000 1.134 55 Y CA 1.649 59.690 58.100 -0.099 0.000 1.133 55 Y CB -0.445 37.965 38.460 -0.084 0.000 0.987 55 Y HN 0.146 nan 8.280 nan 0.000 0.502 56 N N 0.770 119.393 118.700 -0.127 0.000 2.272 56 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 56 N C 1.636 177.085 175.510 -0.101 0.000 1.014 56 N CA 1.659 54.602 53.050 -0.178 0.000 0.870 56 N CB -0.166 38.309 38.487 -0.020 0.000 0.975 56 N HN 0.631 nan 8.380 nan 0.000 0.433 57 E N 0.355 120.542 120.200 -0.021 0.000 2.028 57 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 57 E C 2.044 178.700 176.600 0.095 0.000 0.984 57 E CA 0.372 56.815 56.400 0.071 0.000 0.800 57 E CB -0.093 29.668 29.700 0.101 0.000 0.758 57 E HN 0.211 nan 8.360 nan 0.000 0.448 58 R N 1.037 121.584 120.500 0.078 0.000 2.119 58 R HA -0.250 4.089 4.340 -0.000 0.000 0.246 58 R C 2.150 178.443 176.300 -0.012 0.000 1.146 58 R CA 1.724 57.898 56.100 0.123 0.000 0.962 58 R CB -0.341 30.017 30.300 0.097 0.000 0.863 58 R HN 0.163 nan 8.270 nan 0.000 0.442 59 M N 0.255 119.761 119.600 -0.158 0.000 2.200 59 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 59 M C 2.029 178.319 176.300 -0.016 0.000 1.074 59 M CA 1.977 57.180 55.300 -0.162 0.000 1.098 59 M CB -0.983 31.450 32.600 -0.277 0.000 1.268 59 M HN 0.214 nan 8.290 nan 0.000 0.432 60 F N 0.721 120.615 119.950 -0.094 0.000 2.085 60 F HA -0.348 4.179 4.527 -0.000 0.000 0.299 60 F C 2.281 178.070 175.800 -0.018 0.000 1.096 60 F CA 2.267 60.240 58.000 -0.045 0.000 1.227 60 F CB -0.641 38.341 39.000 -0.030 0.000 0.983 60 F HN 0.165 nan 8.300 nan 0.000 0.482 61 R N 0.241 120.689 120.500 -0.088 0.000 2.112 61 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 61 R C 2.319 178.500 176.300 -0.198 0.000 1.137 61 R CA 2.465 58.470 56.100 -0.159 0.000 0.944 61 R CB -0.778 29.525 30.300 0.006 0.000 0.857 61 R HN 0.416 nan 8.270 nan 0.000 0.435 62 I N 0.405 120.898 120.570 -0.128 0.000 2.163 62 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 62 I C 2.607 178.634 176.117 -0.151 0.000 1.081 62 I CA 1.233 62.463 61.300 -0.116 0.000 1.353 62 I CB -0.353 37.601 38.000 -0.078 0.000 1.054 62 I HN 0.167 nan 8.210 nan 0.000 0.407 63 K N 1.003 121.307 120.400 -0.160 0.000 2.152 63 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 63 K C 2.408 178.877 176.600 -0.218 0.000 1.048 63 K CA 1.298 57.498 56.287 -0.145 0.000 0.933 63 K CB -0.034 32.420 32.500 -0.078 0.000 0.721 63 K HN 0.147 nan 8.250 nan 0.000 0.447 64 R N 0.125 120.381 120.500 -0.406 0.000 2.057 64 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 64 R C 2.225 178.417 176.300 -0.180 0.000 1.136 64 R CA 1.313 57.167 56.100 -0.411 0.000 0.952 64 R CB -0.441 29.444 30.300 -0.691 0.000 0.848 64 R HN 0.274 nan 8.270 nan 0.000 0.430 65 A N 1.662 124.399 122.820 -0.139 0.000 1.903 65 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 65 A C 2.333 179.885 177.584 -0.053 0.000 1.191 65 A CA 1.625 53.648 52.037 -0.023 0.000 0.638 65 A CB -0.800 18.160 19.000 -0.067 0.000 0.823 65 A HN 0.337 nan 8.150 nan 0.000 0.451 66 L N -0.535 120.624 121.223 -0.107 0.000 1.989 66 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 66 L C 2.566 179.390 176.870 -0.077 0.000 1.071 66 L CA 1.912 56.688 54.840 -0.106 0.000 0.749 66 L CB -0.841 41.160 42.059 -0.096 0.000 0.890 66 L HN 0.539 nan 8.230 nan 0.000 0.431 67 D N 0.432 120.792 120.400 -0.067 0.000 2.190 67 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 67 D C 2.200 178.484 176.300 -0.027 0.000 0.992 67 D CA 1.204 55.176 54.000 -0.047 0.000 0.854 67 D CB 0.206 40.979 40.800 -0.045 0.000 0.936 67 D HN 0.305 nan 8.370 nan 0.000 0.462 68 L N 0.040 121.265 121.223 0.003 0.000 1.961 68 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 68 L C 2.796 179.692 176.870 0.043 0.000 1.075 68 L CA 1.030 55.904 54.840 0.057 0.000 0.749 68 L CB -0.965 41.194 42.059 0.168 0.000 0.890 68 L HN -0.014 nan 8.230 nan 0.000 0.433 69 S N 0.246 115.989 115.700 0.071 0.000 2.413 69 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 69 S C 1.881 176.332 174.600 -0.248 0.000 1.044 69 S CA 2.115 60.291 58.200 -0.040 0.000 1.024 69 S CB -0.418 62.699 63.200 -0.138 0.000 0.829 69 S HN 0.383 nan 8.310 nan 0.000 0.475 70 L N 0.205 121.313 121.223 -0.192 0.000 2.072 70 L HA 0.142 4.482 4.340 -0.000 0.000 0.205 70 L C 1.996 178.707 176.870 -0.265 0.000 1.079 70 L CA 1.761 56.462 54.840 -0.231 0.000 0.752 70 L CB -0.773 41.218 42.059 -0.113 0.000 0.906 70 L HN 0.028 nan 8.230 nan 0.000 0.436 71 K N -1.718 118.604 120.400 -0.130 0.000 2.217 71 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 71 K C -0.110 176.531 176.600 0.068 0.000 1.051 71 K CA 0.856 57.130 56.287 -0.022 0.000 0.952 71 K CB -0.222 32.285 32.500 0.012 0.000 0.736 71 K HN 0.450 nan 8.250 nan 0.000 0.453 72 H N -0.184 118.910 119.070 0.039 0.000 2.984 72 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 72 H C -0.257 175.086 175.328 0.025 0.000 1.295 72 H CA 0.528 56.599 56.048 0.038 0.000 1.158 72 H CB -1.044 28.732 29.762 0.023 0.000 1.361 72 H HN 0.189 nan 8.280 nan 0.000 0.416 73 R N -0.225 120.330 120.500 0.093 0.000 3.121 73 R HA 0.806 5.146 4.340 -0.000 0.000 0.242 73 R C 0.979 177.240 176.300 -0.064 0.000 1.402 73 R CA -0.310 55.809 56.100 0.032 0.000 1.042 73 R CB 1.895 32.216 30.300 0.033 0.000 1.410 73 R HN 0.236 nan 8.270 nan 0.000 0.494 74 I N -2.775 117.734 120.570 -0.103 0.000 3.464 74 I HA 0.463 4.633 4.170 -0.000 0.000 0.317 74 I C -0.959 175.130 176.117 -0.048 0.000 1.229 74 I CA -1.222 59.926 61.300 -0.254 0.000 0.926 74 I CB 1.331 39.084 38.000 -0.412 0.000 1.341 74 I HN 0.187 nan 8.210 nan 0.000 0.479 75 L N 1.484 122.711 121.223 0.006 0.000 2.375 75 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 75 L C -2.311 174.807 176.870 0.412 0.000 1.107 75 L CA -1.581 53.381 54.840 0.202 0.000 0.806 75 L CB 0.693 42.897 42.059 0.241 0.000 1.146 75 L HN 0.312 nan 8.230 nan 0.000 0.447 76 P HA -0.007 nan 4.420 nan 0.000 0.268 76 P C 0.243 177.366 177.300 -0.294 0.000 1.204 76 P CA -0.150 62.958 63.100 0.013 0.000 0.768 76 P CB 0.579 32.264 31.700 -0.025 0.000 0.842 77 K N 3.065 123.051 120.400 -0.690 0.000 2.184 77 K HA -0.312 4.008 4.320 -0.000 0.000 0.210 77 K C 0.957 176.991 176.600 -0.944 0.000 1.048 77 K CA 2.154 57.531 56.287 -1.517 0.000 0.931 77 K CB -0.083 31.842 32.500 -0.959 0.000 0.718 77 K HN 0.404 nan 8.250 nan 0.000 0.465 78 E N 0.151 120.080 120.200 -0.451 0.000 2.268 78 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 78 E C 1.782 178.308 176.600 -0.123 0.000 0.995 78 E CA 1.072 57.331 56.400 -0.236 0.000 0.836 78 E CB 0.076 29.692 29.700 -0.141 0.000 0.763 78 E HN 0.453 nan 8.360 nan 0.000 0.491 79 Q N -0.774 118.981 119.800 -0.074 0.000 2.408 79 Q HA 0.005 4.345 4.340 -0.000 0.000 0.205 79 Q C -0.196 175.938 176.000 0.222 0.000 0.919 79 Q CA -0.300 55.550 55.803 0.078 0.000 0.932 79 Q CB 0.283 29.085 28.738 0.106 0.000 1.058 79 Q HN 0.213 nan 8.270 nan 0.000 0.517 80 W N 1.005 122.297 121.300 -0.013 0.000 2.124 80 W HA 0.015 4.675 4.660 -0.000 0.000 0.356 80 W C 0.559 177.088 176.519 0.017 0.000 1.302 80 W CA -0.936 56.402 57.345 -0.013 0.000 1.293 80 W CB -0.235 29.206 29.460 -0.031 0.000 1.199 80 W HN -0.244 nan 8.180 nan 0.000 0.606 81 V N 1.866 121.944 119.914 0.273 0.000 3.036 81 V HA 0.321 4.441 4.120 -0.000 0.000 0.308 81 V C 0.151 176.371 176.094 0.211 0.000 1.070 81 V CA -1.036 61.384 62.300 0.200 0.000 1.056 81 V CB 0.990 32.935 31.823 0.204 0.000 1.084 81 V HN 0.293 nan 8.190 nan 0.000 0.471 82 K N 0.929 121.393 120.400 0.106 0.000 2.345 82 K HA 0.317 4.637 4.320 -0.000 0.000 0.255 82 K C 0.188 176.686 176.600 -0.170 0.000 0.934 82 K CA -0.761 55.549 56.287 0.037 0.000 0.801 82 K CB 1.657 34.178 32.500 0.034 0.000 1.137 82 K HN 0.595 nan 8.250 nan 0.000 0.424 83 Y N 3.389 123.351 120.300 -0.564 0.000 2.136 83 Y HA -0.375 4.175 4.550 -0.000 0.000 0.271 83 Y C 1.759 177.398 175.900 -0.436 0.000 1.252 83 Y CA 2.567 60.120 58.100 -0.912 0.000 1.117 83 Y CB 0.184 38.303 38.460 -0.570 0.000 0.932 83 Y HN 0.692 nan 8.280 nan 0.000 0.512 84 E N -0.440 119.558 120.200 -0.336 0.000 2.478 84 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 84 E C 0.955 177.432 176.600 -0.205 0.000 1.045 84 E CA 0.914 57.122 56.400 -0.320 0.000 0.868 84 E CB -0.263 29.360 29.700 -0.129 0.000 0.885 84 E HN 0.715 nan 8.360 nan 0.000 0.505 85 E N 1.273 121.380 120.200 -0.154 0.000 2.476 85 E HA 0.027 4.377 4.350 -0.000 0.000 0.196 85 E C -0.026 176.531 176.600 -0.071 0.000 1.029 85 E CA -0.193 56.158 56.400 -0.082 0.000 0.896 85 E CB 0.364 30.046 29.700 -0.030 0.000 1.012 85 E HN 0.165 nan 8.360 nan 0.000 0.475 86 D N 2.342 122.672 120.400 -0.116 0.000 2.317 86 D HA 0.014 4.654 4.640 -0.000 0.000 0.252 86 D C -0.494 175.759 176.300 -0.079 0.000 1.174 86 D CA -0.010 53.962 54.000 -0.046 0.000 0.866 86 D CB 0.699 41.518 40.800 0.032 0.000 1.127 86 D HN -0.205 nan 8.370 nan 0.000 0.467 87 K N 5.767 126.114 120.400 -0.088 0.000 2.262 87 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 87 K C -2.019 174.492 176.600 -0.149 0.000 1.066 87 K CA -1.801 54.430 56.287 -0.094 0.000 0.901 87 K CB 1.550 34.010 32.500 -0.067 0.000 1.089 87 K HN 0.367 nan 8.250 nan 0.000 0.476 88 P HA -0.005 nan 4.420 nan 0.000 0.218 88 P C 0.571 177.941 177.300 0.117 0.000 1.793 88 P CA -0.300 62.797 63.100 -0.005 0.000 0.941 88 P CB -0.353 31.364 31.700 0.028 0.000 1.919 89 Y N -0.160 120.120 120.300 -0.033 0.000 2.298 89 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 89 Y C 1.324 177.116 175.900 -0.180 0.000 1.164 89 Y CA 0.630 58.673 58.100 -0.095 0.000 1.229 89 Y CB -1.602 36.796 38.460 -0.103 0.000 0.977 89 Y HN 0.061 nan 8.280 nan 0.000 0.538 90 L N 0.288 121.778 121.223 0.446 0.000 2.425 90 L HA 0.157 4.497 4.340 -0.000 0.000 0.215 90 L C 2.378 179.318 176.870 0.118 0.000 1.065 90 L CA 1.213 56.084 54.840 0.051 0.000 0.842 90 L CB -0.625 41.468 42.059 0.057 0.000 1.033 90 L HN 0.222 nan 8.230 nan 0.000 0.474 91 E N 0.228 120.516 120.200 0.147 0.000 2.095 91 E HA -0.296 4.054 4.350 -0.000 0.000 0.212 91 E C -0.692 175.992 176.600 0.139 0.000 1.044 91 E CA 2.653 59.126 56.400 0.121 0.000 0.857 91 E CB -0.905 28.855 29.700 0.101 0.000 0.764 91 E HN 0.319 nan 8.360 nan 0.000 0.462 92 P HA -0.192 nan 4.420 nan 0.000 0.213 92 P C 0.853 178.291 177.300 0.229 0.000 1.170 92 P CA 1.683 64.900 63.100 0.195 0.000 0.902 92 P CB -0.225 31.622 31.700 0.245 0.000 0.789 93 Y N -1.176 119.132 120.300 0.013 0.000 2.193 93 Y HA -0.168 4.381 4.550 -0.000 0.000 0.285 93 Y C 2.315 178.210 175.900 -0.009 0.000 1.166 93 Y CA 0.659 58.754 58.100 -0.008 0.000 1.181 93 Y CB -1.572 36.871 38.460 -0.028 0.000 0.976 93 Y HN -0.103 nan 8.280 nan 0.000 0.520 94 L N 0.392 121.720 121.223 0.175 0.000 1.937 94 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 94 L C 2.252 179.158 176.870 0.060 0.000 1.077 94 L CA 1.862 56.757 54.840 0.091 0.000 0.758 94 L CB -0.921 41.184 42.059 0.076 0.000 0.888 94 L HN 0.017 nan 8.230 nan 0.000 0.433 95 K N -0.676 119.761 120.400 0.062 0.000 2.097 95 K HA -0.346 3.974 4.320 -0.000 0.000 0.214 95 K C 2.053 178.668 176.600 0.026 0.000 1.052 95 K CA 2.200 58.513 56.287 0.043 0.000 0.932 95 K CB -0.343 32.184 32.500 0.046 0.000 0.716 95 K HN 0.365 nan 8.250 nan 0.000 0.455 96 E N 0.823 121.035 120.200 0.020 0.000 2.070 96 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 96 E C 1.819 178.412 176.600 -0.011 0.000 1.004 96 E CA 1.509 57.905 56.400 -0.007 0.000 0.805 96 E CB -0.239 29.438 29.700 -0.039 0.000 0.744 96 E HN 0.093 nan 8.360 nan 0.000 0.451 97 V N 0.866 120.778 119.914 -0.003 0.000 2.252 97 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 97 V C 2.435 178.527 176.094 -0.004 0.000 1.056 97 V CA 2.223 64.518 62.300 -0.008 0.000 1.022 97 V CB -0.550 31.273 31.823 0.001 0.000 0.641 97 V HN 0.362 nan 8.190 nan 0.000 0.445 98 I N -0.835 119.739 120.570 0.006 0.000 2.335 98 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 98 I C 2.713 178.836 176.117 0.009 0.000 1.129 98 I CA 1.549 62.854 61.300 0.009 0.000 1.402 98 I CB -0.549 37.461 38.000 0.016 0.000 1.069 98 I HN 0.212 nan 8.210 nan 0.000 0.424 99 R N 1.104 121.608 120.500 0.007 0.000 2.062 99 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 99 R C 2.154 178.455 176.300 0.001 0.000 1.125 99 R CA 1.305 57.410 56.100 0.007 0.000 0.966 99 R CB -0.079 30.224 30.300 0.005 0.000 0.861 99 R HN 0.414 nan 8.270 nan 0.000 0.433 100 E N 0.007 120.200 120.200 -0.012 0.000 2.070 100 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 100 E C 2.167 178.757 176.600 -0.017 0.000 1.004 100 E CA 1.342 57.727 56.400 -0.025 0.000 0.805 100 E CB -0.165 29.512 29.700 -0.038 0.000 0.744 100 E HN 0.230 nan 8.360 nan 0.000 0.451 101 R N 0.892 121.387 120.500 -0.009 0.000 2.070 101 R HA -0.126 4.214 4.340 -0.000 0.000 0.233 101 R C 2.518 178.827 176.300 0.015 0.000 1.137 101 R CA 1.033 57.133 56.100 -0.001 0.000 0.945 101 R CB -0.443 29.857 30.300 -0.001 0.000 0.845 101 R HN 0.186 nan 8.270 nan 0.000 0.430 102 L N 1.035 122.270 121.223 0.019 0.000 2.137 102 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 102 L C 2.551 179.451 176.870 0.049 0.000 1.085 102 L CA 1.845 56.703 54.840 0.031 0.000 0.760 102 L CB -0.319 41.757 42.059 0.028 0.000 0.893 102 L HN 0.452 nan 8.230 nan 0.000 0.434 103 E N -0.186 120.041 120.200 0.044 0.000 2.001 103 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 103 E C 2.256 178.918 176.600 0.102 0.000 0.994 103 E CA 1.049 57.492 56.400 0.072 0.000 0.815 103 E CB -0.071 29.646 29.700 0.030 0.000 0.770 103 E HN 0.347 nan 8.360 nan 0.000 0.453 104 R N 0.576 121.100 120.500 0.040 0.000 2.162 104 R HA -0.257 4.083 4.340 -0.000 0.000 0.245 104 R C 2.475 178.842 176.300 0.112 0.000 1.129 104 R CA 2.205 58.330 56.100 0.042 0.000 0.940 104 R CB -0.748 29.548 30.300 -0.006 0.000 0.875 104 R HN 0.396 nan 8.270 nan 0.000 0.437 105 E N 0.268 120.514 120.200 0.077 0.000 2.068 105 E HA -0.255 4.095 4.350 -0.000 0.000 0.207 105 E C 2.019 178.678 176.600 0.099 0.000 1.032 105 E CA 1.685 58.129 56.400 0.074 0.000 0.839 105 E CB -0.230 29.499 29.700 0.049 0.000 0.758 105 E HN 0.471 nan 8.360 nan 0.000 0.457 106 A N 0.552 123.437 122.820 0.108 0.000 2.121 106 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 106 A C 1.724 179.386 177.584 0.131 0.000 1.154 106 A CA 0.660 52.755 52.037 0.096 0.000 0.679 106 A CB -0.605 18.444 19.000 0.082 0.000 0.795 106 A HN 0.547 nan 8.150 nan 0.000 0.458 107 W N 0.744 122.042 121.300 -0.003 0.000 2.737 107 W HA 0.045 4.705 4.660 -0.000 0.000 0.262 107 W C 0.828 177.345 176.519 -0.004 0.000 1.282 107 W CA 0.733 58.076 57.345 -0.004 0.000 1.386 107 W CB -0.187 29.270 29.460 -0.005 0.000 1.099 107 W HN 0.375 nan 8.180 nan 0.000 0.621 108 N N 0.917 119.767 118.700 0.250 0.000 2.521 108 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 108 N C 1.232 176.781 175.510 0.064 0.000 1.146 108 N CA 0.663 53.809 53.050 0.160 0.000 0.893 108 N CB 0.198 38.758 38.487 0.122 0.000 0.975 108 N HN 0.318 nan 8.380 nan 0.000 0.451 109 K N 0.907 121.321 120.400 0.024 0.000 2.121 109 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 109 K C 1.128 177.697 176.600 -0.053 0.000 1.041 109 K CA 0.187 56.468 56.287 -0.011 0.000 0.969 109 K CB 0.278 32.769 32.500 -0.015 0.000 0.799 109 K HN 0.013 nan 8.250 nan 0.000 0.456 110 K N 0.000 120.330 120.400 -0.117 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 110 K CB 0.000 32.299 32.500 -0.335 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543