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 1nb5_1_J DATA FIRST_RESID 6 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYXXGKL EAVQYKTQVV DATA SEQUENCE AGTNYYIKVR AGDXXXXXXX XXXXXXXXXX XXXXXXNKYM HLKVFKLPGN DATA SEQUENCE EDLVLTGYQD KNKDDELTGF 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.271 176.300 -0.048 0.000 1.140 6 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 6 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 7 I N 0.903 121.442 120.570 -0.052 0.000 2.969 7 I HA 0.549 4.719 4.170 0.000 0.000 0.307 7 I C -2.382 173.709 176.117 -0.043 0.000 1.149 7 I CA -2.049 59.225 61.300 -0.043 0.000 1.008 7 I CB 1.743 39.716 38.000 -0.045 0.000 1.232 7 I HN 0.370 nan 8.210 nan 0.000 0.435 8 P HA 0.307 nan 4.420 nan 0.000 0.275 8 P C 0.714 177.994 177.300 -0.034 0.000 1.228 8 P CA 0.569 63.650 63.100 -0.031 0.000 0.786 8 P CB 0.705 32.392 31.700 -0.022 0.000 0.927 9 G N 1.217 109.996 108.800 -0.035 0.000 2.196 9 G HA2 -0.212 3.748 3.960 0.000 0.000 0.268 9 G HA3 -0.212 3.748 3.960 0.000 0.000 0.268 9 G C 0.747 175.613 174.900 -0.057 0.000 0.975 9 G CA 0.230 45.309 45.100 -0.035 0.000 0.648 9 G HN 0.871 nan 8.290 nan 0.000 0.538 10 G N -0.920 107.837 108.800 -0.072 0.000 2.485 10 G HA2 0.620 4.580 3.960 0.000 0.000 0.260 10 G HA3 0.620 4.580 3.960 0.000 0.000 0.260 10 G C -0.013 174.797 174.900 -0.150 0.000 1.459 10 G CA -0.506 44.532 45.100 -0.103 0.000 1.060 10 G HN 0.783 nan 8.290 nan 0.000 0.546 11 L N 0.342 121.453 121.223 -0.186 0.000 2.386 11 L HA 0.361 4.701 4.340 0.000 0.000 0.271 11 L C 0.574 177.327 176.870 -0.195 0.000 0.993 11 L CA -0.841 53.851 54.840 -0.248 0.000 0.819 11 L CB 2.212 44.037 42.059 -0.390 0.000 1.294 11 L HN 0.681 nan 8.230 nan 0.000 0.414 12 S N 0.451 116.038 115.700 -0.188 0.000 2.587 12 S HA 0.159 4.629 4.470 0.000 0.000 0.260 12 S C -0.018 174.475 174.600 -0.179 0.000 1.353 12 S CA -0.573 57.528 58.200 -0.165 0.000 0.995 12 S CB 1.191 64.290 63.200 -0.170 0.000 0.912 12 S HN 0.620 nan 8.310 nan 0.000 0.568 13 E N 0.238 120.347 120.200 -0.150 0.000 2.428 13 E HA 0.440 4.790 4.350 0.000 0.000 0.257 13 E C -0.064 176.423 176.600 -0.189 0.000 1.197 13 E CA 0.232 56.548 56.400 -0.141 0.000 0.974 13 E CB 0.284 29.922 29.700 -0.104 0.000 0.976 13 E HN 0.879 nan 8.360 nan 0.000 0.463 14 A N 2.570 125.295 122.820 -0.158 0.000 2.354 14 A HA 0.386 4.706 4.320 0.000 0.000 0.281 14 A C -0.884 176.600 177.584 -0.166 0.000 1.174 14 A CA -0.425 51.506 52.037 -0.176 0.000 0.828 14 A CB 0.014 18.955 19.000 -0.099 0.000 1.099 14 A HN 0.413 nan 8.150 nan 0.000 0.516 15 K N 3.603 123.841 120.400 -0.270 0.000 2.259 15 K HA 0.654 4.974 4.320 0.000 0.000 0.249 15 K C -3.036 173.578 176.600 0.023 0.000 0.942 15 K CA -2.082 54.115 56.287 -0.149 0.000 0.816 15 K CB 0.666 33.043 32.500 -0.205 0.000 1.155 15 K HN 0.270 nan 8.250 nan 0.000 0.428 16 P HA -0.009 nan 4.420 nan 0.000 0.271 16 P C -0.752 176.715 177.300 0.278 0.000 1.238 16 P CA -0.207 62.989 63.100 0.159 0.000 0.794 16 P CB 0.436 32.198 31.700 0.103 0.000 0.959 17 A N 0.754 123.699 122.820 0.209 0.000 2.351 17 A HA 0.540 4.860 4.320 0.000 0.000 0.257 17 A C 0.424 178.049 177.584 0.068 0.000 1.087 17 A CA 0.294 52.413 52.037 0.137 0.000 0.798 17 A CB -0.393 18.646 19.000 0.066 0.000 1.033 17 A HN 0.609 nan 8.150 nan 0.000 0.488 18 T N -1.553 112.986 114.554 -0.026 0.000 2.926 18 T HA 0.611 4.961 4.350 0.000 0.000 0.289 18 T C -2.426 172.236 174.700 -0.064 0.000 1.054 18 T CA -1.691 60.397 62.100 -0.021 0.000 1.015 18 T CB 1.499 70.363 68.868 -0.006 0.000 1.167 18 T HN 0.194 nan 8.240 nan 0.000 0.526 19 P HA -0.012 nan 4.420 nan 0.000 0.223 19 P C 1.179 178.432 177.300 -0.079 0.000 1.144 19 P CA 0.743 63.812 63.100 -0.051 0.000 0.783 19 P CB 0.192 31.874 31.700 -0.031 0.000 0.771 20 E N -0.716 119.425 120.200 -0.099 0.000 2.170 20 E HA -0.091 4.259 4.350 0.000 0.000 0.191 20 E C 1.762 178.236 176.600 -0.211 0.000 0.981 20 E CA 0.551 56.873 56.400 -0.130 0.000 0.830 20 E CB -0.112 29.526 29.700 -0.104 0.000 0.775 20 E HN 0.022 nan 8.360 nan 0.000 0.470 21 I N 1.649 122.063 120.570 -0.259 0.000 2.113 21 I HA -0.265 3.905 4.170 0.000 0.000 0.238 21 I C 2.648 178.625 176.117 -0.234 0.000 1.070 21 I CA 1.399 62.487 61.300 -0.353 0.000 1.332 21 I CB -1.296 36.437 38.000 -0.446 0.000 1.044 21 I HN 0.240 nan 8.210 nan 0.000 0.402 22 Q N 0.984 120.689 119.800 -0.157 0.000 2.181 22 Q HA -0.242 4.098 4.340 0.000 0.000 0.205 22 Q C 2.134 178.070 176.000 -0.108 0.000 0.980 22 Q CA 1.830 57.569 55.803 -0.107 0.000 0.862 22 Q CB -0.285 28.410 28.738 -0.071 0.000 0.905 22 Q HN 0.447 nan 8.270 nan 0.000 0.429 23 E N 0.031 120.159 120.200 -0.120 0.000 2.031 23 E HA -0.192 4.158 4.350 0.000 0.000 0.193 23 E C 1.955 178.476 176.600 -0.131 0.000 0.994 23 E CA 1.607 57.941 56.400 -0.110 0.000 0.800 23 E CB -0.265 29.369 29.700 -0.110 0.000 0.752 23 E HN 0.569 nan 8.360 nan 0.000 0.447 24 I N 0.880 121.336 120.570 -0.190 0.000 2.151 24 I HA -0.309 3.861 4.170 0.000 0.000 0.243 24 I C 2.643 178.666 176.117 -0.158 0.000 1.080 24 I CA 1.037 62.204 61.300 -0.222 0.000 1.339 24 I CB -0.493 37.279 38.000 -0.379 0.000 1.039 24 I HN 0.034 nan 8.210 nan 0.000 0.409 25 V N 0.989 120.819 119.914 -0.140 0.000 2.287 25 V HA -0.303 3.817 4.120 0.000 0.000 0.248 25 V C 2.134 178.177 176.094 -0.084 0.000 1.053 25 V CA 2.179 64.419 62.300 -0.100 0.000 1.027 25 V CB -0.709 31.063 31.823 -0.085 0.000 0.646 25 V HN 0.401 nan 8.190 nan 0.000 0.447 26 D N -0.179 120.173 120.400 -0.079 0.000 2.149 26 D HA -0.186 4.454 4.640 0.000 0.000 0.198 26 D C 2.174 178.441 176.300 -0.054 0.000 0.990 26 D CA 1.303 55.267 54.000 -0.060 0.000 0.839 26 D CB -0.221 40.546 40.800 -0.055 0.000 0.948 26 D HN 0.333 nan 8.370 nan 0.000 0.460 27 K N -0.278 120.082 120.400 -0.065 0.000 2.432 27 K HA 0.052 4.373 4.320 0.000 0.000 0.196 27 K C 1.437 178.010 176.600 -0.045 0.000 1.038 27 K CA 0.122 56.376 56.287 -0.054 0.000 0.986 27 K CB 0.398 32.858 32.500 -0.066 0.000 0.782 27 K HN -0.070 nan 8.250 nan 0.000 0.485 28 V N -0.178 119.704 119.914 -0.053 0.000 3.635 28 V HA 0.002 4.122 4.120 0.000 0.000 0.266 28 V C 1.737 177.807 176.094 -0.040 0.000 1.316 28 V CA 0.249 62.525 62.300 -0.040 0.000 1.060 28 V CB 0.228 32.022 31.823 -0.049 0.000 0.820 28 V HN 0.205 nan 8.190 nan 0.000 0.447 29 K N 1.676 122.046 120.400 -0.050 0.000 2.074 29 K HA -0.157 4.163 4.320 0.000 0.000 0.209 29 K C -0.486 176.104 176.600 -0.017 0.000 1.048 29 K CA 2.191 58.446 56.287 -0.055 0.000 0.926 29 K CB -0.908 31.565 32.500 -0.045 0.000 0.713 29 K HN 0.433 nan 8.250 nan 0.000 0.444 30 P HA -0.105 nan 4.420 nan 0.000 0.229 30 P C 1.000 178.304 177.300 0.008 0.000 1.160 30 P CA 1.075 64.181 63.100 0.010 0.000 0.777 30 P CB 0.083 31.786 31.700 0.005 0.000 0.814 31 Q N -0.455 119.346 119.800 0.001 0.000 2.245 31 Q HA -0.022 4.318 4.340 0.000 0.000 0.201 31 Q C 2.183 178.183 176.000 -0.000 0.000 0.955 31 Q CA 0.473 56.282 55.803 0.010 0.000 0.870 31 Q CB -0.350 28.400 28.738 0.020 0.000 0.945 31 Q HN 0.206 nan 8.270 nan 0.000 0.461 32 L N 0.252 121.454 121.223 -0.036 0.000 2.023 32 L HA -0.150 4.190 4.340 0.000 0.000 0.205 32 L C 1.780 178.616 176.870 -0.056 0.000 1.073 32 L CA 1.446 56.217 54.840 -0.116 0.000 0.745 32 L CB -0.089 41.851 42.059 -0.199 0.000 0.900 32 L HN 0.201 nan 8.230 nan 0.000 0.435 33 E N 0.016 120.240 120.200 0.040 0.000 2.160 33 E HA -0.288 4.062 4.350 0.000 0.000 0.195 33 E C 1.759 178.368 176.600 0.015 0.000 0.991 33 E CA 1.515 57.955 56.400 0.066 0.000 0.810 33 E CB -0.089 29.656 29.700 0.075 0.000 0.742 33 E HN 0.705 nan 8.360 nan 0.000 0.466 34 E N 0.784 120.991 120.200 0.012 0.000 2.516 34 E HA -0.133 4.218 4.350 0.000 0.000 0.199 34 E C 1.177 177.790 176.600 0.021 0.000 1.069 34 E CA 0.743 57.151 56.400 0.014 0.000 0.876 34 E CB 0.086 29.797 29.700 0.018 0.000 0.843 34 E HN 0.087 nan 8.360 nan 0.000 0.530 35 K N 0.128 120.537 120.400 0.015 0.000 2.412 35 K HA 0.093 4.413 4.320 0.000 0.000 0.202 35 K C 1.615 178.233 176.600 0.031 0.000 1.102 35 K CA 0.786 57.099 56.287 0.043 0.000 1.027 35 K CB 0.982 33.540 32.500 0.096 0.000 0.931 35 K HN 0.185 nan 8.250 nan 0.000 0.557 36 T N -0.661 113.888 114.554 -0.008 0.000 2.980 36 T HA -0.020 4.330 4.350 0.000 0.000 0.239 36 T C 0.779 175.472 174.700 -0.010 0.000 1.011 36 T CA 0.249 62.344 62.100 -0.008 0.000 1.171 36 T CB -0.386 68.465 68.868 -0.030 0.000 0.873 36 T HN 0.127 nan 8.240 nan 0.000 0.431 37 N N 2.157 120.836 118.700 -0.036 0.000 3.228 37 N HA 0.357 5.097 4.740 0.000 0.000 0.289 37 N C -1.001 174.438 175.510 -0.119 0.000 1.419 37 N CA -0.389 52.631 53.050 -0.050 0.000 1.088 37 N CB 0.705 39.171 38.487 -0.035 0.000 1.357 37 N HN 0.463 nan 8.380 nan 0.000 0.504 38 E N 0.899 120.985 120.200 -0.191 0.000 2.404 38 E HA 0.096 4.446 4.350 0.000 0.000 0.261 38 E C -0.267 175.997 176.600 -0.560 0.000 1.074 38 E CA 0.272 56.395 56.400 -0.462 0.000 0.917 38 E CB 0.782 30.050 29.700 -0.720 0.000 0.965 38 E HN 0.239 nan 8.360 nan 0.000 0.433 39 T N 2.792 117.024 114.554 -0.537 0.000 2.893 39 T HA 0.284 4.634 4.350 0.000 0.000 0.324 39 T C -0.883 173.587 174.700 -0.383 0.000 1.082 39 T CA -0.484 61.421 62.100 -0.324 0.000 0.983 39 T CB -0.079 68.691 68.868 -0.163 0.000 1.005 39 T HN 0.243 nan 8.240 nan 0.000 0.475 44 K N 1.048 121.457 120.400 0.015 0.000 2.349 44 K HA 0.515 4.835 4.320 0.000 0.000 0.289 44 K C -0.516 176.070 176.600 -0.024 0.000 1.064 44 K CA 0.111 56.395 56.287 -0.005 0.000 0.947 44 K CB 1.320 33.811 32.500 -0.014 0.000 1.007 44 K HN 0.192 nan 8.250 nan 0.000 0.478 45 L N 3.462 124.663 121.223 -0.037 0.000 2.287 45 L HA 0.154 4.494 4.340 0.000 0.000 0.280 45 L C 0.206 177.041 176.870 -0.058 0.000 1.055 45 L CA -0.282 54.514 54.840 -0.072 0.000 0.863 45 L CB 0.592 42.584 42.059 -0.110 0.000 1.245 45 L HN 0.681 nan 8.230 nan 0.000 0.432 46 E N 3.723 123.890 120.200 -0.055 0.000 2.044 46 E HA 0.338 4.689 4.350 0.000 0.000 0.282 46 E C -0.220 176.375 176.600 -0.007 0.000 1.031 46 E CA -0.657 55.724 56.400 -0.032 0.000 0.824 46 E CB 1.276 30.959 29.700 -0.029 0.000 1.076 46 E HN 0.618 nan 8.360 nan 0.000 0.395 47 A N 3.867 126.685 122.820 -0.003 0.000 2.548 47 A HA 0.084 4.404 4.320 0.000 0.000 0.247 47 A C 0.796 178.420 177.584 0.067 0.000 1.067 47 A CA -0.089 51.963 52.037 0.025 0.000 0.757 47 A CB 0.469 19.458 19.000 -0.019 0.000 0.996 47 A HN 0.583 nan 8.150 nan 0.000 0.504 48 V N 1.810 121.801 119.914 0.128 0.000 3.307 48 V HA 0.208 4.328 4.120 0.000 0.000 0.244 48 V C 0.694 176.892 176.094 0.174 0.000 1.196 48 V CA 1.265 63.662 62.300 0.160 0.000 1.132 48 V CB -0.573 31.394 31.823 0.241 0.000 0.875 48 V HN 0.956 nan 8.190 nan 0.000 0.468 49 Q N -0.467 119.459 119.800 0.210 0.000 2.738 49 Q HA 0.462 4.802 4.340 0.000 0.000 0.301 49 Q C -2.130 174.081 176.000 0.351 0.000 0.901 49 Q CA -0.634 55.315 55.803 0.243 0.000 0.756 49 Q CB 2.664 31.495 28.738 0.155 0.000 1.463 49 Q HN 0.296 nan 8.270 nan 0.000 0.432 50 Y N -1.441 118.895 120.300 0.060 0.000 2.925 50 Y HA 0.697 5.247 4.550 0.000 0.000 0.349 50 Y C -2.173 173.754 175.900 0.045 0.000 1.342 50 Y CA -0.920 57.224 58.100 0.073 0.000 1.093 50 Y CB 0.931 39.465 38.460 0.124 0.000 1.571 50 Y HN 0.687 nan 8.280 nan 0.000 0.438 51 K N 0.274 120.647 120.400 -0.046 0.000 2.556 51 K HA 0.746 5.066 4.320 0.000 0.000 0.274 51 K C -1.605 174.990 176.600 -0.007 0.000 0.966 51 K CA -0.888 55.251 56.287 -0.247 0.000 0.865 51 K CB 2.750 35.117 32.500 -0.222 0.000 1.444 51 K HN 0.845 nan 8.250 nan 0.000 0.433 52 T N 0.492 114.962 114.554 -0.140 0.000 2.926 52 T HA 0.465 4.815 4.350 0.000 0.000 0.289 52 T C -1.348 173.257 174.700 -0.159 0.000 1.054 52 T CA -0.925 61.092 62.100 -0.138 0.000 1.015 52 T CB 1.790 70.554 68.868 -0.173 0.000 1.167 52 T HN 0.506 nan 8.240 nan 0.000 0.526 53 Q N 1.183 120.903 119.800 -0.132 0.000 2.313 53 Q HA 0.454 4.794 4.340 0.000 0.000 0.255 53 Q C -1.852 174.109 176.000 -0.065 0.000 0.944 53 Q CA -0.601 55.145 55.803 -0.095 0.000 0.881 53 Q CB 1.661 30.362 28.738 -0.062 0.000 1.375 53 Q HN 0.587 nan 8.270 nan 0.000 0.422 54 V N 3.778 123.656 119.914 -0.060 0.000 2.530 54 V HA 0.542 4.663 4.120 0.000 0.000 0.282 54 V C 0.693 176.789 176.094 0.003 0.000 1.048 54 V CA -0.139 62.139 62.300 -0.036 0.000 0.997 54 V CB 0.372 32.174 31.823 -0.036 0.000 0.987 54 V HN 0.615 nan 8.190 nan 0.000 0.477 55 V N 1.446 121.382 119.914 0.037 0.000 3.109 55 V HA 0.894 5.014 4.120 0.000 0.000 0.311 55 V C 0.690 176.836 176.094 0.086 0.000 1.389 55 V CA -0.516 61.827 62.300 0.070 0.000 1.034 55 V CB 1.423 33.319 31.823 0.121 0.000 1.105 55 V HN 0.981 nan 8.190 nan 0.000 0.477 56 A N 0.064 122.950 122.820 0.111 0.000 2.626 56 A HA 0.717 5.037 4.320 0.000 0.000 0.238 56 A C 0.928 178.626 177.584 0.191 0.000 1.641 56 A CA 1.016 53.123 52.037 0.117 0.000 1.449 56 A CB -1.846 17.212 19.000 0.098 0.000 0.888 56 A HN 2.430 nan 8.150 nan 0.000 0.628 57 G N -1.282 107.604 108.800 0.144 0.000 2.513 57 G HA2 0.411 4.371 3.960 0.000 0.000 0.182 57 G HA3 0.411 4.371 3.960 0.000 0.000 0.182 57 G C -0.805 174.089 174.900 -0.010 0.000 1.190 57 G CA 0.133 45.271 45.100 0.063 0.000 0.987 57 G HN 0.640 nan 8.290 nan 0.000 0.479 58 T N 1.700 116.179 114.554 -0.124 0.000 3.031 58 T HA 0.577 4.927 4.350 0.000 0.000 0.305 58 T C -1.055 173.582 174.700 -0.104 0.000 0.985 58 T CA -0.782 61.232 62.100 -0.143 0.000 1.008 58 T CB 1.485 70.233 68.868 -0.199 0.000 1.005 58 T HN 0.490 nan 8.240 nan 0.000 0.444 59 N N 1.772 120.457 118.700 -0.025 0.000 2.509 59 N HA 0.499 5.239 4.740 0.000 0.000 0.287 59 N C -1.219 174.288 175.510 -0.004 0.000 1.121 59 N CA -0.346 52.763 53.050 0.100 0.000 0.977 59 N CB 0.971 39.590 38.487 0.220 0.000 1.167 59 N HN 0.555 nan 8.380 nan 0.000 0.476 60 Y N 0.750 121.061 120.300 0.018 0.000 2.409 60 Y HA 0.373 4.923 4.550 0.000 0.000 0.343 60 Y C -0.800 175.052 175.900 -0.080 0.000 0.973 60 Y CA -0.741 57.419 58.100 0.101 0.000 1.064 60 Y CB 1.411 39.891 38.460 0.033 0.000 1.207 60 Y HN 0.374 nan 8.280 nan 0.000 0.452 61 Y N 3.790 124.189 120.300 0.165 0.000 2.426 61 Y HA 0.536 5.087 4.550 0.000 0.000 0.325 61 Y C -0.667 175.310 175.900 0.129 0.000 0.989 61 Y CA -1.228 56.891 58.100 0.032 0.000 1.284 61 Y CB 0.753 39.112 38.460 -0.167 0.000 1.104 61 Y HN 0.353 nan 8.280 nan 0.000 0.481 62 I N 2.875 123.583 120.570 0.230 0.000 2.404 62 I HA 0.388 4.558 4.170 0.000 0.000 0.293 62 I C -0.116 176.137 176.117 0.227 0.000 0.992 62 I CA -1.143 60.290 61.300 0.222 0.000 1.149 62 I CB 1.947 40.026 38.000 0.132 0.000 1.315 62 I HN 0.359 nan 8.210 nan 0.000 0.446 63 K N 6.091 126.639 120.400 0.247 0.000 2.231 63 K HA 0.433 4.754 4.320 0.000 0.000 0.275 63 K C -1.295 175.489 176.600 0.306 0.000 1.105 63 K CA -0.322 56.203 56.287 0.397 0.000 0.931 63 K CB 0.948 33.670 32.500 0.370 0.000 1.296 63 K HN 0.479 nan 8.250 nan 0.000 0.446 64 V N 4.990 125.052 119.914 0.247 0.000 2.439 64 V HA 0.283 4.403 4.120 0.000 0.000 0.282 64 V C -0.029 176.081 176.094 0.028 0.000 1.039 64 V CA -0.728 61.634 62.300 0.103 0.000 0.913 64 V CB 1.421 33.254 31.823 0.018 0.000 0.983 64 V HN 0.703 nan 8.190 nan 0.000 0.460 65 R N 4.386 124.833 120.500 -0.087 0.000 2.229 65 R HA 0.699 5.039 4.340 0.000 0.000 0.328 65 R C -0.191 175.951 176.300 -0.264 0.000 1.009 65 R CA 0.083 55.956 56.100 -0.379 0.000 0.864 65 R CB 1.306 31.333 30.300 -0.455 0.000 1.085 65 R HN 0.833 nan 8.270 nan 0.000 0.453 66 A N 3.331 125.994 122.820 -0.262 0.000 3.521 66 A HA 0.659 4.979 4.320 0.000 0.000 0.181 66 A C 1.080 178.602 177.584 -0.103 0.000 1.386 66 A CA 0.010 51.973 52.037 -0.124 0.000 0.873 66 A CB -0.578 18.395 19.000 -0.045 0.000 1.634 66 A HN 0.808 nan 8.150 nan 0.000 0.551 67 G N 0.274 109.064 108.800 -0.018 0.000 3.181 67 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 67 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 67 G C 0.271 175.150 174.900 -0.036 0.000 0.965 67 G CA 1.764 46.857 45.100 -0.012 0.000 0.846 67 G HN 1.212 nan 8.290 nan 0.000 1.096 93 K N 1.506 121.873 120.400 -0.054 0.000 2.316 93 K HA 0.338 4.658 4.320 0.000 0.000 0.267 93 K C -1.210 175.305 176.600 -0.142 0.000 1.025 93 K CA -0.307 55.978 56.287 -0.002 0.000 0.896 93 K CB 0.648 33.152 32.500 0.005 0.000 1.124 93 K HN 0.025 nan 8.250 nan 0.000 0.451 94 Y N 2.774 123.071 120.300 -0.005 0.000 2.519 94 Y HA 0.493 5.043 4.550 0.000 0.000 0.324 94 Y C 0.308 176.181 175.900 -0.047 0.000 1.214 94 Y CA -0.880 57.212 58.100 -0.013 0.000 1.260 94 Y CB 1.748 40.200 38.460 -0.013 0.000 1.311 94 Y HN 0.432 nan 8.280 nan 0.000 0.505 95 M N 0.520 120.194 119.600 0.123 0.000 2.365 95 M HA 0.317 4.797 4.480 0.000 0.000 0.287 95 M C -2.021 174.412 176.300 0.220 0.000 1.154 95 M CA -0.171 55.169 55.300 0.066 0.000 0.941 95 M CB 1.916 34.516 32.600 0.001 0.000 1.704 95 M HN 0.718 nan 8.290 nan 0.000 0.479 96 H N 4.319 123.494 119.070 0.176 0.000 2.541 96 H HA 0.538 5.094 4.556 0.000 0.000 0.316 96 H C -1.050 174.450 175.328 0.288 0.000 1.043 96 H CA -0.950 55.255 56.048 0.261 0.000 1.232 96 H CB 1.086 31.061 29.762 0.356 0.000 1.406 96 H HN 0.305 nan 8.280 nan 0.000 0.469 97 L N 2.684 124.116 121.223 0.350 0.000 2.352 97 L HA 0.439 4.779 4.340 0.000 0.000 0.269 97 L C 0.056 177.037 176.870 0.185 0.000 1.034 97 L CA -0.707 54.287 54.840 0.256 0.000 0.806 97 L CB 1.786 43.921 42.059 0.127 0.000 1.244 97 L HN 0.560 nan 8.230 nan 0.000 0.447 98 K N 1.474 121.942 120.400 0.114 0.000 2.545 98 K HA 0.605 4.925 4.320 0.000 0.000 0.252 98 K C -1.722 174.857 176.600 -0.036 0.000 0.948 98 K CA -0.387 55.804 56.287 -0.160 0.000 0.827 98 K CB 1.828 34.150 32.500 -0.298 0.000 1.128 98 K HN 0.384 nan 8.250 nan 0.000 0.429 99 V N 4.771 124.681 119.914 -0.006 0.000 2.715 99 V HA 0.520 4.640 4.120 0.000 0.000 0.310 99 V C -0.795 175.414 176.094 0.191 0.000 1.054 99 V CA -0.948 61.402 62.300 0.083 0.000 0.928 99 V CB 1.509 33.339 31.823 0.011 0.000 1.007 99 V HN 0.717 nan 8.190 nan 0.000 0.437 100 F N 4.149 124.137 119.950 0.064 0.000 2.458 100 F HA 0.696 5.223 4.527 0.000 0.000 0.336 100 F C -0.235 175.631 175.800 0.111 0.000 1.114 100 F CA -0.328 57.728 58.000 0.094 0.000 0.987 100 F CB 1.138 40.165 39.000 0.045 0.000 1.130 100 F HN 0.471 nan 8.300 nan 0.000 0.458 101 K N 5.800 125.684 120.400 -0.861 0.000 2.313 101 K HA 0.637 4.957 4.320 0.000 0.000 0.235 101 K C -1.597 174.374 176.600 -1.048 0.000 1.035 101 K CA -0.809 55.056 56.287 -0.703 0.000 0.868 101 K CB 1.663 34.090 32.500 -0.123 0.000 1.232 101 K HN 0.825 nan 8.250 nan 0.000 0.459 102 L N 1.939 123.166 121.223 0.007 0.000 2.331 102 L HA 0.345 4.685 4.340 0.000 0.000 0.275 102 L C -1.730 175.146 176.870 0.009 0.000 1.022 102 L CA -2.118 52.727 54.840 0.008 0.000 0.812 102 L CB 1.605 43.687 42.059 0.040 0.000 1.257 102 L HN 0.593 nan 8.230 nan 0.000 0.435 103 P HA -0.098 nan 4.420 nan 0.000 0.231 103 P C 0.738 178.045 177.300 0.013 0.000 1.154 103 P CA 0.591 63.694 63.100 0.004 0.000 0.762 103 P CB 0.177 31.878 31.700 0.002 0.000 0.790 104 G N -0.451 108.362 108.800 0.021 0.000 4.125 104 G HA2 0.170 4.130 3.960 0.000 0.000 0.301 104 G HA3 0.170 4.130 3.960 0.000 0.000 0.301 104 G C 0.178 175.097 174.900 0.032 0.000 1.273 104 G CA -0.059 45.056 45.100 0.024 0.000 1.095 104 G HN 0.112 nan 8.290 nan 0.000 0.582 105 N N -0.298 118.428 118.700 0.043 0.000 3.403 105 N HA 0.015 4.755 4.740 0.000 0.000 0.154 105 N C -0.985 174.549 175.510 0.041 0.000 1.072 105 N CA -0.267 52.804 53.050 0.034 0.000 2.513 105 N CB 0.138 38.641 38.487 0.027 0.000 1.437 105 N HN 0.415 nan 8.380 nan 0.000 0.744 106 E N -0.236 119.996 120.200 0.052 0.000 2.446 106 E HA 0.345 4.695 4.350 0.000 0.000 0.276 106 E C -1.103 175.524 176.600 0.045 0.000 0.969 106 E CA -0.763 55.673 56.400 0.061 0.000 0.800 106 E CB 1.472 31.232 29.700 0.100 0.000 1.341 106 E HN 0.290 nan 8.360 nan 0.000 0.460 107 D N 0.313 120.738 120.400 0.042 0.000 2.478 107 D HA 0.276 4.916 4.640 0.000 0.000 0.274 107 D C -0.439 175.876 176.300 0.025 0.000 1.234 107 D CA -0.494 53.515 54.000 0.015 0.000 1.069 107 D CB 0.305 41.108 40.800 0.005 0.000 1.113 107 D HN 0.184 nan 8.370 nan 0.000 0.571 108 L N -0.085 121.130 121.223 -0.013 0.000 2.410 108 L HA 0.319 4.660 4.340 0.000 0.000 0.273 108 L C -0.347 176.557 176.870 0.057 0.000 1.144 108 L CA -0.413 54.419 54.840 -0.014 0.000 0.863 108 L CB 0.580 42.590 42.059 -0.083 0.000 1.140 108 L HN 0.231 nan 8.230 nan 0.000 0.463 109 V N 3.725 123.729 119.914 0.151 0.000 2.459 109 V HA 0.370 4.490 4.120 0.000 0.000 0.295 109 V C -0.017 176.161 176.094 0.141 0.000 1.029 109 V CA -0.835 61.559 62.300 0.156 0.000 0.874 109 V CB 1.651 33.596 31.823 0.204 0.000 0.985 109 V HN 0.518 nan 8.190 nan 0.000 0.438 110 L N 5.068 126.350 121.223 0.099 0.000 2.360 110 L HA 0.412 4.752 4.340 0.000 0.000 0.276 110 L C 1.204 178.148 176.870 0.123 0.000 1.121 110 L CA 1.138 56.041 54.840 0.106 0.000 0.845 110 L CB 1.312 43.428 42.059 0.096 0.000 1.143 110 L HN 0.945 nan 8.230 nan 0.000 0.452 111 T N 0.481 115.106 114.554 0.120 0.000 3.043 111 T HA 0.625 4.975 4.350 0.000 0.000 0.272 111 T C 0.451 175.210 174.700 0.099 0.000 0.990 111 T CA 0.147 62.303 62.100 0.093 0.000 0.897 111 T CB 0.163 69.069 68.868 0.064 0.000 1.111 111 T HN 0.814 nan 8.240 nan 0.000 0.529 112 G N 0.723 109.615 108.800 0.153 0.000 2.489 112 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 112 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 112 G C -2.175 172.865 174.900 0.232 0.000 1.487 112 G CA -0.948 44.222 45.100 0.117 0.000 0.795 112 G HN 0.569 nan 8.290 nan 0.000 0.513 113 Y N -1.901 118.449 120.300 0.082 0.000 2.565 113 Y HA 0.793 5.343 4.550 0.000 0.000 0.330 113 Y C -0.734 175.132 175.900 -0.056 0.000 1.150 113 Y CA -1.301 56.832 58.100 0.055 0.000 1.055 113 Y CB 0.970 39.453 38.460 0.038 0.000 1.337 113 Y HN 0.658 nan 8.280 nan 0.000 0.457 114 Q N 0.521 120.390 119.800 0.114 0.000 2.458 114 Q HA 0.319 4.660 4.340 0.000 0.000 0.282 114 Q C -1.278 174.756 176.000 0.056 0.000 1.106 114 Q CA -1.305 54.481 55.803 -0.028 0.000 0.814 114 Q CB 2.309 30.939 28.738 -0.180 0.000 1.425 114 Q HN 0.869 nan 8.270 nan 0.000 0.437 115 D N 1.281 121.700 120.400 0.031 0.000 2.808 115 D HA -0.197 4.443 4.640 0.000 0.000 0.220 115 D C -0.939 175.358 176.300 -0.005 0.000 1.215 115 D CA 1.251 55.265 54.000 0.024 0.000 0.608 115 D CB -0.372 40.442 40.800 0.023 0.000 1.005 115 D HN 0.061 nan 8.370 nan 0.000 0.403 116 K N 0.987 121.370 120.400 -0.029 0.000 2.206 116 K HA 0.339 4.659 4.320 0.000 0.000 0.264 116 K C 0.319 176.904 176.600 -0.026 0.000 0.967 116 K CA -0.818 55.407 56.287 -0.104 0.000 0.844 116 K CB 1.404 33.681 32.500 -0.372 0.000 1.099 116 K HN 0.102 nan 8.250 nan 0.000 0.441 117 N N 1.330 119.994 118.700 -0.060 0.000 2.229 117 N HA -0.065 4.675 4.740 0.000 0.000 0.242 117 N C 1.119 176.400 175.510 -0.382 0.000 1.327 117 N CA 0.087 53.075 53.050 -0.103 0.000 0.896 117 N CB 0.597 39.035 38.487 -0.082 0.000 1.129 117 N HN 0.479 nan 8.380 nan 0.000 0.490 118 K N 0.359 120.377 120.400 -0.635 0.000 2.021 118 K HA -0.143 4.177 4.320 0.000 0.000 0.205 118 K C 1.133 177.478 176.600 -0.425 0.000 1.047 118 K CA 1.399 57.031 56.287 -1.092 0.000 0.943 118 K CB -0.109 31.868 32.500 -0.871 0.000 0.725 118 K HN 0.555 nan 8.250 nan 0.000 0.439 119 D N 1.033 121.299 120.400 -0.224 0.000 2.144 119 D HA -0.149 4.491 4.640 0.000 0.000 0.199 119 D C -0.308 175.973 176.300 -0.032 0.000 0.984 119 D CA 0.644 54.587 54.000 -0.095 0.000 0.834 119 D CB -0.202 40.561 40.800 -0.061 0.000 0.955 119 D HN 0.127 nan 8.370 nan 0.000 0.465 120 D N 1.400 121.785 120.400 -0.025 0.000 3.988 120 D HA -0.136 4.504 4.640 0.000 0.000 0.201 120 D C -0.206 176.194 176.300 0.167 0.000 1.147 120 D CA 0.590 54.630 54.000 0.067 0.000 0.749 120 D CB 0.077 40.906 40.800 0.048 0.000 1.190 120 D HN 0.341 nan 8.370 nan 0.000 0.621 121 E N 2.732 123.003 120.200 0.119 0.000 2.415 121 E HA 0.042 4.392 4.350 0.000 0.000 0.260 121 E C -0.429 176.248 176.600 0.129 0.000 1.016 121 E CA -0.224 56.230 56.400 0.091 0.000 0.924 121 E CB 0.295 30.023 29.700 0.048 0.000 0.961 121 E HN 0.395 nan 8.360 nan 0.000 0.459 122 L N 5.427 126.657 121.223 0.011 0.000 2.500 122 L HA 0.171 4.511 4.340 0.000 0.000 0.272 122 L C 0.348 177.200 176.870 -0.030 0.000 1.149 122 L CA 0.126 54.895 54.840 -0.118 0.000 0.897 122 L CB 0.106 42.040 42.059 -0.209 0.000 1.178 122 L HN 0.719 nan 8.230 nan 0.000 0.473 123 T N 0.287 114.910 114.554 0.115 0.000 2.942 123 T HA 0.629 4.979 4.350 0.000 0.000 0.289 123 T C 0.332 174.977 174.700 -0.092 0.000 1.044 123 T CA -0.691 61.440 62.100 0.052 0.000 1.023 123 T CB 1.741 70.733 68.868 0.207 0.000 1.123 123 T HN 0.540 nan 8.240 nan 0.000 0.512 124 G N 0.488 109.143 108.800 -0.242 0.000 2.544 124 G HA2 0.571 4.531 3.960 0.000 0.000 0.242 124 G HA3 0.571 4.531 3.960 0.000 0.000 0.242 124 G C -0.686 174.262 174.900 0.080 0.000 1.247 124 G CA -0.697 44.201 45.100 -0.337 0.000 0.840 124 G HN 1.077 nan 8.290 nan 0.000 0.578 125 F N 0.000 120.158 119.950 0.347 0.000 2.286 125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 125 F CA 0.000 58.115 58.000 0.191 0.000 1.383 125 F CB 0.000 39.090 39.000 0.149 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574