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 3bq7_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVHLWGTEEV AAWLEHLSLC EYKDIFTRHD IRGSGLLHLE RRDLKDLGVT DATA SEQUENCE KVGHMKRILC GIKELSR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.186 63.100 0.143 0.000 0.800 1 P CB 0.000 31.755 31.700 0.092 0.000 0.726 2 V N 0.743 120.433 119.914 -0.374 0.000 2.527 2 V HA -0.317 3.803 4.120 -0.000 0.000 0.255 2 V C 2.343 178.073 176.094 -0.605 0.000 1.081 2 V CA 2.379 63.960 62.300 -1.198 0.000 1.092 2 V CB -1.210 29.900 31.823 -1.189 0.000 0.673 2 V HN 0.808 nan 8.190 nan 0.000 0.470 3 H N 0.636 119.510 119.070 -0.327 0.000 2.456 3 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 3 H C 1.726 177.007 175.328 -0.079 0.000 1.079 3 H CA 1.512 57.455 56.048 -0.176 0.000 1.322 3 H CB 0.297 29.997 29.762 -0.103 0.000 1.388 3 H HN 0.571 nan 8.280 nan 0.000 0.538 4 L N -2.958 118.230 121.223 -0.059 0.000 2.959 4 L HA 0.314 4.654 4.340 -0.000 0.000 0.259 4 L C -0.624 176.344 176.870 0.164 0.000 1.185 4 L CA -0.735 54.078 54.840 -0.045 0.000 0.998 4 L CB -0.186 41.824 42.059 -0.081 0.000 1.337 4 L HN -0.017 nan 8.230 nan 0.000 0.555 5 W N 3.098 124.389 121.300 -0.014 0.000 2.534 5 W HA 0.357 5.016 4.660 -0.000 0.000 0.340 5 W C 1.305 177.826 176.519 0.003 0.000 1.352 5 W CA 0.194 57.538 57.345 -0.002 0.000 1.305 5 W CB -0.269 29.187 29.460 -0.006 0.000 1.299 5 W HN 0.306 nan 8.180 nan 0.000 0.572 6 G N 1.985 110.885 108.800 0.166 0.000 2.667 6 G HA2 0.081 4.041 3.960 -0.000 0.000 0.250 6 G HA3 0.081 4.041 3.960 -0.000 0.000 0.250 6 G C 1.000 175.951 174.900 0.086 0.000 1.212 6 G CA 0.090 45.243 45.100 0.089 0.000 0.874 6 G HN 0.518 nan 8.290 nan 0.000 0.561 7 T N -0.900 113.700 114.554 0.076 0.000 2.778 7 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 7 T C 2.093 176.827 174.700 0.056 0.000 1.050 7 T CA 2.253 64.407 62.100 0.090 0.000 1.137 7 T CB -0.159 68.757 68.868 0.079 0.000 0.860 7 T HN 0.473 nan 8.240 nan 0.000 0.468 8 E N 0.177 120.378 120.200 0.003 0.000 2.285 8 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 8 E C 2.152 178.664 176.600 -0.148 0.000 0.997 8 E CA 0.538 56.909 56.400 -0.048 0.000 0.845 8 E CB -0.107 29.565 29.700 -0.047 0.000 0.782 8 E HN 0.502 nan 8.360 nan 0.000 0.491 9 E N -0.612 119.465 120.200 -0.206 0.000 2.072 9 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 9 E C 2.009 178.177 176.600 -0.719 0.000 0.985 9 E CA 0.894 56.962 56.400 -0.553 0.000 0.801 9 E CB -0.229 29.072 29.700 -0.665 0.000 0.750 9 E HN 0.073 nan 8.360 nan 0.000 0.452 10 V N 1.181 120.950 119.914 -0.242 0.000 2.287 10 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 10 V C 2.267 178.388 176.094 0.046 0.000 1.053 10 V CA 1.812 64.142 62.300 0.050 0.000 1.027 10 V CB -1.098 30.902 31.823 0.296 0.000 0.646 10 V HN 0.345 nan 8.190 nan 0.000 0.447 11 A N 0.374 123.187 122.820 -0.012 0.000 1.881 11 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 11 A C 2.479 179.977 177.584 -0.144 0.000 1.215 11 A CA 3.075 55.088 52.037 -0.041 0.000 0.648 11 A CB -1.198 17.773 19.000 -0.048 0.000 0.832 11 A HN 0.661 nan 8.150 nan 0.000 0.455 12 A N -1.578 121.083 122.820 -0.265 0.000 1.859 12 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 12 A C 1.952 179.207 177.584 -0.548 0.000 1.209 12 A CA 2.110 53.874 52.037 -0.454 0.000 0.639 12 A CB -1.398 17.285 19.000 -0.528 0.000 0.835 12 A HN 1.028 nan 8.150 nan 0.000 0.450 13 W N 0.576 121.535 121.300 -0.570 0.000 2.280 13 W HA -0.310 4.351 4.660 0.000 0.000 0.332 13 W C 1.949 178.399 176.519 -0.114 0.000 1.300 13 W CA 2.566 59.780 57.345 -0.218 0.000 1.274 13 W CB -0.747 28.723 29.460 0.017 0.000 1.141 13 W HN 0.306 nan 8.180 nan 0.000 0.474 14 L N -0.107 121.006 121.223 -0.183 0.000 2.042 14 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 14 L C 2.544 179.201 176.870 -0.354 0.000 1.076 14 L CA 2.136 56.716 54.840 -0.433 0.000 0.749 14 L CB -1.093 40.801 42.059 -0.275 0.000 0.893 14 L HN 0.151 nan 8.230 nan 0.000 0.432 15 E N -0.575 119.467 120.200 -0.263 0.000 2.268 15 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 15 E C 1.895 178.423 176.600 -0.120 0.000 0.995 15 E CA 0.916 57.201 56.400 -0.191 0.000 0.836 15 E CB 0.026 29.617 29.700 -0.183 0.000 0.763 15 E HN 0.611 nan 8.360 nan 0.000 0.491 16 H N -0.774 118.164 119.070 -0.220 0.000 2.529 16 H HA 0.060 4.616 4.556 -0.000 0.000 0.277 16 H C 1.451 176.620 175.328 -0.264 0.000 0.999 16 H CA 0.421 56.350 56.048 -0.199 0.000 1.256 16 H CB 0.407 30.071 29.762 -0.163 0.000 1.402 16 H HN 0.187 nan 8.280 nan 0.000 0.566 17 L N -0.479 120.583 121.223 -0.269 0.000 2.640 17 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 17 L C 0.374 177.106 176.870 -0.231 0.000 1.123 17 L CA -0.100 54.547 54.840 -0.322 0.000 0.900 17 L CB 0.481 42.198 42.059 -0.571 0.000 1.146 17 L HN 0.033 nan 8.230 nan 0.000 0.484 18 S N 0.883 116.474 115.700 -0.181 0.000 3.812 18 S HA -0.128 4.342 4.470 -0.000 0.000 0.341 18 S C 0.392 174.891 174.600 -0.170 0.000 1.057 18 S CA 0.324 58.441 58.200 -0.140 0.000 1.015 18 S CB -1.527 61.610 63.200 -0.105 0.000 0.893 18 S HN 0.373 nan 8.310 nan 0.000 0.476 19 L N -0.489 120.620 121.223 -0.191 0.000 3.255 19 L HA 0.210 4.550 4.340 -0.000 0.000 0.293 19 L C 1.659 178.489 176.870 -0.066 0.000 1.302 19 L CA -0.484 54.285 54.840 -0.118 0.000 0.977 19 L CB 0.200 42.144 42.059 -0.192 0.000 1.390 19 L HN 0.525 nan 8.230 nan 0.000 0.588 20 C N 0.363 119.596 119.300 -0.113 0.000 2.403 20 C HA -0.191 4.269 4.460 -0.000 0.000 0.279 20 C C 2.369 177.298 174.990 -0.101 0.000 1.269 20 C CA 1.404 60.361 59.018 -0.101 0.000 1.774 20 C CB -0.944 26.741 27.740 -0.092 0.000 1.993 20 C HN 0.762 nan 8.230 nan 0.000 0.496 21 E N -0.375 119.723 120.200 -0.172 0.000 2.501 21 E HA -0.204 4.146 4.350 -0.000 0.000 0.203 21 E C 0.849 177.215 176.600 -0.390 0.000 1.072 21 E CA 1.373 57.600 56.400 -0.288 0.000 0.885 21 E CB -0.412 29.046 29.700 -0.404 0.000 0.813 21 E HN 0.827 nan 8.360 nan 0.000 0.556 22 Y N 0.285 120.544 120.300 -0.068 0.000 2.453 22 Y HA 0.286 4.836 4.550 -0.000 0.000 0.247 22 Y C 1.616 177.530 175.900 0.024 0.000 1.124 22 Y CA -0.555 57.537 58.100 -0.014 0.000 1.243 22 Y CB 0.601 38.985 38.460 -0.127 0.000 1.213 22 Y HN -0.131 nan 8.280 nan 0.000 0.523 23 K N 0.726 121.175 120.400 0.082 0.000 2.218 23 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 23 K C 0.647 177.348 176.600 0.168 0.000 1.046 23 K CA 2.039 58.379 56.287 0.089 0.000 0.933 23 K CB -0.175 32.335 32.500 0.016 0.000 0.728 23 K HN 0.399 nan 8.250 nan 0.000 0.454 24 D N 0.893 121.383 120.400 0.151 0.000 2.119 24 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 24 D C 1.868 178.310 176.300 0.236 0.000 0.987 24 D CA 1.781 55.873 54.000 0.153 0.000 0.858 24 D CB -0.287 40.578 40.800 0.109 0.000 1.008 24 D HN 0.178 nan 8.370 nan 0.000 0.450 25 I N -0.866 119.882 120.570 0.297 0.000 2.145 25 I HA -0.295 3.875 4.170 -0.000 0.000 0.244 25 I C 1.952 178.316 176.117 0.410 0.000 1.075 25 I CA 1.428 62.951 61.300 0.373 0.000 1.332 25 I CB -0.876 37.314 38.000 0.316 0.000 1.033 25 I HN -0.079 nan 8.210 nan 0.000 0.410 26 F N 1.834 121.897 119.950 0.189 0.000 2.307 26 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 26 F C 2.568 178.465 175.800 0.162 0.000 1.076 26 F CA 1.796 59.895 58.000 0.164 0.000 1.383 26 F CB -0.828 38.269 39.000 0.162 0.000 1.055 26 F HN 0.109 nan 8.300 nan 0.000 0.526 27 T N -1.300 113.438 114.554 0.307 0.000 2.953 27 T HA -0.004 4.346 4.350 -0.000 0.000 0.247 27 T C 2.051 176.835 174.700 0.139 0.000 1.029 27 T CA 0.439 62.653 62.100 0.189 0.000 1.144 27 T CB 0.058 69.010 68.868 0.140 0.000 0.870 27 T HN 0.078 nan 8.240 nan 0.000 0.446 28 R N 0.831 121.419 120.500 0.145 0.000 2.097 28 R HA -0.116 4.224 4.340 -0.000 0.000 0.236 28 R C 1.850 178.128 176.300 -0.036 0.000 1.135 28 R CA 1.721 57.843 56.100 0.037 0.000 0.934 28 R CB -0.593 29.715 30.300 0.014 0.000 0.846 28 R HN 0.474 nan 8.270 nan 0.000 0.431 29 H N 0.713 119.788 119.070 0.010 0.000 2.571 29 H HA -0.034 4.522 4.556 -0.000 0.000 0.283 29 H C -0.118 175.199 175.328 -0.018 0.000 1.075 29 H CA 0.691 56.724 56.048 -0.025 0.000 1.191 29 H CB -0.678 29.035 29.762 -0.082 0.000 1.309 29 H HN 0.201 nan 8.280 nan 0.000 0.628 30 D N 0.445 120.892 120.400 0.079 0.000 2.692 30 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 30 D C -0.548 175.797 176.300 0.076 0.000 1.172 30 D CA 0.130 54.169 54.000 0.064 0.000 0.636 30 D CB -1.156 39.663 40.800 0.030 0.000 1.028 30 D HN 0.335 nan 8.370 nan 0.000 0.419 31 I N 1.965 122.595 120.570 0.100 0.000 2.455 31 I HA -0.005 4.165 4.170 -0.000 0.000 0.303 31 I C 1.479 177.677 176.117 0.136 0.000 1.180 31 I CA 0.164 61.517 61.300 0.089 0.000 1.469 31 I CB -0.585 37.459 38.000 0.074 0.000 1.480 31 I HN -0.004 nan 8.210 nan 0.000 0.669 32 R N 3.186 123.747 120.500 0.102 0.000 2.738 32 R HA 0.181 4.521 4.340 -0.000 0.000 0.275 32 R C 1.566 177.957 176.300 0.153 0.000 1.121 32 R CA 0.350 56.522 56.100 0.120 0.000 1.207 32 R CB 0.076 30.422 30.300 0.076 0.000 1.141 32 R HN 0.626 nan 8.270 nan 0.000 0.571 33 G N 0.450 109.367 108.800 0.195 0.000 2.628 33 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 33 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 33 G C 1.470 176.397 174.900 0.045 0.000 1.240 33 G CA 1.917 47.119 45.100 0.170 0.000 0.792 33 G HN 0.662 nan 8.290 nan 0.000 0.593 34 S N 1.026 116.771 115.700 0.074 0.000 2.372 34 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 34 S C 2.514 177.186 174.600 0.120 0.000 1.044 34 S CA 2.142 60.404 58.200 0.103 0.000 1.050 34 S CB -1.380 61.889 63.200 0.115 0.000 0.901 34 S HN 0.811 nan 8.310 nan 0.000 0.447 35 G N 2.352 111.193 108.800 0.067 0.000 2.574 35 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 35 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 35 G C 1.453 176.409 174.900 0.092 0.000 1.173 35 G CA 1.279 46.412 45.100 0.056 0.000 0.772 35 G HN 0.525 nan 8.290 nan 0.000 0.585 36 L N -0.310 120.950 121.223 0.061 0.000 1.978 36 L HA -0.188 4.152 4.340 -0.000 0.000 0.218 36 L C 2.809 179.671 176.870 -0.013 0.000 1.075 36 L CA 1.075 55.923 54.840 0.014 0.000 0.767 36 L CB -0.666 41.320 42.059 -0.121 0.000 0.890 36 L HN 0.170 nan 8.230 nan 0.000 0.434 37 L N -0.923 120.277 121.223 -0.038 0.000 2.456 37 L HA -0.241 4.099 4.340 -0.000 0.000 0.225 37 L C 1.463 178.129 176.870 -0.340 0.000 1.142 37 L CA 1.669 56.408 54.840 -0.170 0.000 0.796 37 L CB -1.080 40.865 42.059 -0.190 0.000 0.920 37 L HN 0.364 nan 8.230 nan 0.000 0.446 38 H N -3.085 115.952 119.070 -0.054 0.000 3.078 38 H HA 0.350 4.906 4.556 -0.000 0.000 0.263 38 H C 0.271 175.583 175.328 -0.027 0.000 1.177 38 H CA -0.872 55.153 56.048 -0.039 0.000 1.128 38 H CB 0.012 29.753 29.762 -0.036 0.000 1.623 38 H HN 0.041 nan 8.280 nan 0.000 0.592 39 L N 1.881 123.146 121.223 0.069 0.000 2.525 39 L HA 0.012 4.351 4.340 -0.000 0.000 0.278 39 L C 0.221 177.109 176.870 0.031 0.000 1.218 39 L CA 0.933 55.795 54.840 0.038 0.000 0.878 39 L CB 0.477 42.563 42.059 0.045 0.000 1.127 39 L HN 0.338 nan 8.230 nan 0.000 0.492 40 E N 1.870 122.083 120.200 0.021 0.000 2.277 40 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 40 E C 0.280 176.889 176.600 0.015 0.000 0.901 40 E CA -0.898 55.513 56.400 0.018 0.000 0.782 40 E CB 1.940 31.649 29.700 0.016 0.000 1.228 40 E HN 0.407 nan 8.360 nan 0.000 0.424 41 R N 1.632 122.142 120.500 0.017 0.000 2.190 41 R HA -0.307 4.033 4.340 -0.000 0.000 0.255 41 R C 1.668 177.973 176.300 0.010 0.000 1.143 41 R CA 2.119 58.229 56.100 0.017 0.000 0.965 41 R CB -0.026 30.283 30.300 0.015 0.000 0.889 41 R HN 0.483 nan 8.270 nan 0.000 0.448 42 R N 0.088 120.590 120.500 0.005 0.000 2.073 42 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 42 R C 1.937 178.228 176.300 -0.015 0.000 1.134 42 R CA 1.586 57.685 56.100 -0.001 0.000 0.952 42 R CB -0.555 29.746 30.300 0.001 0.000 0.850 42 R HN 0.442 nan 8.270 nan 0.000 0.433 43 D N 1.297 121.684 120.400 -0.022 0.000 2.133 43 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 43 D C 2.115 178.364 176.300 -0.085 0.000 0.997 43 D CA 1.171 55.138 54.000 -0.056 0.000 0.840 43 D CB -0.267 40.501 40.800 -0.053 0.000 0.947 43 D HN 0.218 nan 8.370 nan 0.000 0.452 44 L N 0.508 121.705 121.223 -0.043 0.000 2.083 44 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 44 L C 2.462 179.323 176.870 -0.015 0.000 1.083 44 L CA 1.077 55.902 54.840 -0.024 0.000 0.752 44 L CB -0.348 41.728 42.059 0.028 0.000 0.899 44 L HN -0.033 nan 8.230 nan 0.000 0.433 45 K N -0.122 120.274 120.400 -0.005 0.000 2.097 45 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 45 K C 1.660 178.259 176.600 -0.002 0.000 1.050 45 K CA 1.266 57.558 56.287 0.009 0.000 0.938 45 K CB -0.088 32.419 32.500 0.011 0.000 0.718 45 K HN 0.308 nan 8.250 nan 0.000 0.442 46 D N 0.873 121.256 120.400 -0.028 0.000 2.183 46 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 46 D C 1.656 177.896 176.300 -0.100 0.000 0.969 46 D CA 0.731 54.709 54.000 -0.036 0.000 0.842 46 D CB 0.115 40.893 40.800 -0.036 0.000 0.957 46 D HN 0.130 nan 8.370 nan 0.000 0.484 47 L N -0.233 120.885 121.223 -0.176 0.000 2.610 47 L HA 0.025 4.365 4.340 -0.000 0.000 0.232 47 L C 1.553 178.381 176.870 -0.069 0.000 1.149 47 L CA 0.623 55.275 54.840 -0.313 0.000 0.872 47 L CB -0.028 41.786 42.059 -0.408 0.000 0.992 47 L HN 0.186 nan 8.230 nan 0.000 0.447 48 G N -0.882 107.933 108.800 0.025 0.000 2.258 48 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 48 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 48 G C 0.376 175.402 174.900 0.211 0.000 1.006 48 G CA 0.087 45.267 45.100 0.134 0.000 0.620 48 G HN 0.073 nan 8.290 nan 0.000 0.511 49 V N 2.299 122.320 119.914 0.179 0.000 2.673 49 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 49 V C 1.606 177.773 176.094 0.122 0.000 1.046 49 V CA 1.723 64.108 62.300 0.141 0.000 1.126 49 V CB 1.115 32.892 31.823 -0.076 0.000 0.934 49 V HN 0.945 nan 8.190 nan 0.000 0.487 50 T N 0.736 115.380 114.554 0.149 0.000 3.168 50 T HA 0.172 4.522 4.350 -0.000 0.000 0.261 50 T C 0.547 175.264 174.700 0.028 0.000 0.931 50 T CA -0.441 61.706 62.100 0.078 0.000 0.949 50 T CB 0.018 68.932 68.868 0.076 0.000 1.229 50 T HN 0.430 nan 8.240 nan 0.000 0.504 51 K N 2.596 122.994 120.400 -0.002 0.000 2.361 51 K HA 0.328 4.647 4.320 -0.000 0.000 0.283 51 K C 1.119 177.649 176.600 -0.118 0.000 1.078 51 K CA -0.241 55.952 56.287 -0.156 0.000 1.041 51 K CB 0.931 33.143 32.500 -0.481 0.000 0.932 51 K HN 0.012 nan 8.250 nan 0.000 0.462 52 V N 3.388 123.266 119.914 -0.059 0.000 2.242 52 V HA -0.354 3.765 4.120 -0.000 0.000 0.257 52 V C 2.330 178.422 176.094 -0.003 0.000 1.073 52 V CA 2.462 64.751 62.300 -0.018 0.000 1.058 52 V CB -0.894 30.920 31.823 -0.015 0.000 0.664 52 V HN 1.116 nan 8.190 nan 0.000 0.451 53 G N -2.132 106.647 108.800 -0.035 0.000 2.549 53 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.222 53 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.222 53 G C 1.184 176.183 174.900 0.165 0.000 1.100 53 G CA 1.411 46.528 45.100 0.028 0.000 0.739 53 G HN 0.752 nan 8.290 nan 0.000 0.577 54 H N -1.309 117.762 119.070 0.002 0.000 2.406 54 H HA 0.226 4.781 4.556 -0.000 0.000 0.304 54 H C 2.722 178.012 175.328 -0.063 0.000 1.042 54 H CA 0.223 56.251 56.048 -0.033 0.000 1.360 54 H CB 0.130 29.883 29.762 -0.014 0.000 1.448 54 H HN 0.254 nan 8.280 nan 0.000 0.553 55 M N 0.959 120.615 119.600 0.093 0.000 2.082 55 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 55 M C 2.078 178.416 176.300 0.064 0.000 1.069 55 M CA 1.451 56.784 55.300 0.054 0.000 1.102 55 M CB -0.072 32.554 32.600 0.042 0.000 1.336 55 M HN 0.111 nan 8.290 nan 0.000 0.404 56 K N 0.122 120.558 120.400 0.060 0.000 2.009 56 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 56 K C 1.907 178.544 176.600 0.062 0.000 1.049 56 K CA 1.533 57.854 56.287 0.055 0.000 0.929 56 K CB -0.806 31.721 32.500 0.045 0.000 0.714 56 K HN 0.376 nan 8.250 nan 0.000 0.440 57 R N 0.845 121.379 120.500 0.058 0.000 2.103 57 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 57 R C 2.388 178.702 176.300 0.023 0.000 1.142 57 R CA 1.379 57.494 56.100 0.025 0.000 0.960 57 R CB -0.225 30.070 30.300 -0.008 0.000 0.858 57 R HN 0.149 nan 8.270 nan 0.000 0.439 58 I N 0.616 121.211 120.570 0.042 0.000 2.193 58 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 58 I C 2.272 178.568 176.117 0.297 0.000 1.084 58 I CA 1.034 62.435 61.300 0.168 0.000 1.365 58 I CB -0.297 37.800 38.000 0.163 0.000 1.064 58 I HN 0.194 nan 8.210 nan 0.000 0.410 59 L N 0.146 121.474 121.223 0.176 0.000 2.043 59 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 59 L C 2.663 179.609 176.870 0.127 0.000 1.075 59 L CA 1.377 56.298 54.840 0.135 0.000 0.752 59 L CB -0.793 41.315 42.059 0.081 0.000 0.891 59 L HN 0.435 nan 8.230 nan 0.000 0.432 60 C N -0.186 119.185 119.300 0.119 0.000 2.467 60 C HA 0.013 4.473 4.460 -0.000 0.000 0.279 60 C C 2.845 177.931 174.990 0.160 0.000 1.347 60 C CA 0.439 59.518 59.018 0.102 0.000 1.748 60 C CB -1.474 26.309 27.740 0.072 0.000 1.977 60 C HN 0.691 nan 8.230 nan 0.000 0.501 61 G N 0.763 109.722 108.800 0.264 0.000 2.470 61 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.220 61 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.220 61 G C 1.366 176.555 174.900 0.483 0.000 1.121 61 G CA 0.671 46.056 45.100 0.475 0.000 0.766 61 G HN 0.408 nan 8.290 nan 0.000 0.553 62 I N 0.452 121.184 120.570 0.271 0.000 2.296 62 I HA 0.015 4.185 4.170 -0.000 0.000 0.242 62 I C 2.509 178.621 176.117 -0.008 0.000 1.087 62 I CA 0.950 62.268 61.300 0.030 0.000 1.393 62 I CB -0.932 37.061 38.000 -0.010 0.000 1.093 62 I HN 0.142 nan 8.210 nan 0.000 0.421 63 K N 0.608 121.020 120.400 0.020 0.000 2.211 63 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 63 K C 1.765 178.370 176.600 0.008 0.000 1.047 63 K CA 1.087 57.371 56.287 -0.005 0.000 0.935 63 K CB -0.060 32.445 32.500 0.007 0.000 0.728 63 K HN 0.314 nan 8.250 nan 0.000 0.452 64 E N 0.488 120.721 120.200 0.055 0.000 2.502 64 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 64 E C 1.467 178.111 176.600 0.074 0.000 1.062 64 E CA 0.002 56.445 56.400 0.071 0.000 0.867 64 E CB 0.331 30.098 29.700 0.111 0.000 0.888 64 E HN 0.244 nan 8.360 nan 0.000 0.510 65 L N -0.351 120.888 121.223 0.027 0.000 2.362 65 L HA 0.015 4.354 4.340 -0.000 0.000 0.204 65 L C 2.262 179.069 176.870 -0.105 0.000 1.060 65 L CA 0.633 55.449 54.840 -0.040 0.000 0.827 65 L CB 0.016 41.964 42.059 -0.184 0.000 1.027 65 L HN 0.132 nan 8.230 nan 0.000 0.474 66 S N -0.772 114.856 115.700 -0.119 0.000 2.356 66 S HA 0.007 4.477 4.470 -0.000 0.000 0.219 66 S C 1.307 175.860 174.600 -0.077 0.000 1.036 66 S CA 0.043 58.168 58.200 -0.125 0.000 0.965 66 S CB -0.149 62.963 63.200 -0.147 0.000 0.864 66 S HN 0.210 nan 8.310 nan 0.000 0.471 67 R N 0.000 120.466 120.500 -0.057 0.000 2.786 67 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 67 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 67 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 67 R HN 0.000 nan 8.270 nan 0.000 0.535