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 1bc7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDSAITLWQF LLQLLQKPQN KHMICWTSND GQFKLLQAEE VARLWGIRKN DATA SEQUENCE KPNMNYDKLS RALRYYYVKN IIKKVNGQKF VYKFVSYPEI LNM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 1.442 121.843 120.400 0.002 0.000 2.368 2 D HA 0.091 4.734 4.640 0.006 0.000 0.268 2 D C 0.383 176.675 176.300 -0.012 0.000 1.298 2 D CA 0.731 54.730 54.000 -0.002 0.000 0.938 2 D CB 0.900 41.703 40.800 0.005 0.000 1.101 2 D HN 0.140 nan 8.370 nan 0.000 0.509 3 S N 2.460 118.142 115.700 -0.030 0.000 2.593 3 S HA 0.117 4.590 4.470 0.006 0.000 0.217 3 S C 1.590 176.158 174.600 -0.053 0.000 0.966 3 S CA 0.373 58.538 58.200 -0.059 0.000 0.914 3 S CB 0.113 63.268 63.200 -0.075 0.000 0.776 3 S HN 0.622 nan 8.310 nan 0.000 0.523 4 A N 0.800 123.607 122.820 -0.022 0.000 2.208 4 A HA 0.311 4.635 4.320 0.006 0.000 0.209 4 A C 0.831 178.423 177.584 0.013 0.000 1.161 4 A CA -0.245 51.788 52.037 -0.006 0.000 0.782 4 A CB -0.385 18.616 19.000 0.001 0.000 0.816 4 A HN 0.546 nan 8.150 nan 0.000 0.477 5 I N 2.118 122.698 120.570 0.018 0.000 3.017 5 I HA -0.063 4.110 4.170 0.006 0.000 0.310 5 I C 0.989 177.170 176.117 0.106 0.000 1.220 5 I CA 0.793 62.115 61.300 0.038 0.000 1.450 5 I CB 0.782 38.848 38.000 0.109 0.000 1.317 5 I HN 0.479 nan 8.210 nan 0.000 0.570 6 T N 4.655 119.181 114.554 -0.047 0.000 2.912 6 T HA 0.207 4.561 4.350 0.006 0.000 0.280 6 T C 0.745 175.388 174.700 -0.095 0.000 0.989 6 T CA -0.853 61.236 62.100 -0.019 0.000 0.995 6 T CB 1.620 70.325 68.868 -0.272 0.000 1.077 6 T HN 0.605 nan 8.240 nan 0.000 0.531 7 L N 0.837 121.990 121.223 -0.118 0.000 2.056 7 L HA 0.081 4.425 4.340 0.006 0.000 0.207 7 L C 2.415 179.215 176.870 -0.118 0.000 1.078 7 L CA 1.486 55.972 54.840 -0.590 0.000 0.749 7 L CB -1.130 40.608 42.059 -0.536 0.000 0.901 7 L HN 0.896 nan 8.230 nan 0.000 0.433 8 W N -1.005 120.381 121.300 0.144 0.000 2.358 8 W HA -0.171 4.585 4.660 0.159 0.000 0.303 8 W C 1.889 178.494 176.519 0.144 0.000 1.208 8 W CA 0.736 58.166 57.345 0.142 0.000 1.274 8 W CB -1.178 28.273 29.460 -0.015 0.000 1.138 8 W HN 0.274 nan 8.180 nan 0.000 0.515 9 Q N 0.749 120.144 119.800 -0.675 0.000 2.050 9 Q HA -0.208 4.136 4.340 0.006 0.000 0.202 9 Q C 2.225 178.130 176.000 -0.158 0.000 0.980 9 Q CA 1.938 57.379 55.803 -0.604 0.000 0.840 9 Q CB -0.967 27.234 28.738 -0.896 0.000 0.898 9 Q HN 0.368 nan 8.270 nan 0.000 0.424 10 F N 0.982 120.791 119.950 -0.235 0.000 2.126 10 F HA -0.199 4.306 4.527 -0.037 0.000 0.299 10 F C 2.016 177.750 175.800 -0.109 0.000 1.096 10 F CA 1.163 59.095 58.000 -0.113 0.000 1.255 10 F CB -0.270 38.692 39.000 -0.064 0.000 0.997 10 F HN 0.011 nan 8.300 nan 0.000 0.479 11 L N -0.768 120.382 121.223 -0.121 0.000 2.093 11 L HA -0.205 4.139 4.340 0.006 0.000 0.208 11 L C 2.372 179.090 176.870 -0.253 0.000 1.085 11 L CA 0.462 55.168 54.840 -0.225 0.000 0.755 11 L CB -0.705 41.268 42.059 -0.144 0.000 0.904 11 L HN 0.220 nan 8.230 nan 0.000 0.435 12 L N -0.138 121.026 121.223 -0.099 0.000 2.017 12 L HA -0.227 4.117 4.340 0.006 0.000 0.208 12 L C 2.638 179.413 176.870 -0.158 0.000 1.073 12 L CA 1.778 56.538 54.840 -0.134 0.000 0.745 12 L CB -0.762 41.269 42.059 -0.047 0.000 0.894 12 L HN 0.283 nan 8.230 nan 0.000 0.432 13 Q N -1.130 118.558 119.800 -0.186 0.000 2.135 13 Q HA -0.209 4.135 4.340 0.006 0.000 0.204 13 Q C 2.284 178.136 176.000 -0.246 0.000 0.981 13 Q CA 1.370 57.060 55.803 -0.188 0.000 0.856 13 Q CB -0.235 28.387 28.738 -0.194 0.000 0.902 13 Q HN 0.482 nan 8.270 nan 0.000 0.425 14 L N 0.142 121.134 121.223 -0.385 0.000 2.056 14 L HA -0.168 4.176 4.340 0.006 0.000 0.207 14 L C 2.219 178.934 176.870 -0.259 0.000 1.078 14 L CA 0.852 55.483 54.840 -0.349 0.000 0.749 14 L CB -0.265 41.534 42.059 -0.433 0.000 0.901 14 L HN 0.264 nan 8.230 nan 0.000 0.433 15 L N -0.807 120.222 121.223 -0.323 0.000 2.376 15 L HA -0.164 4.180 4.340 0.006 0.000 0.219 15 L C 2.523 179.316 176.870 -0.130 0.000 1.133 15 L CA 0.759 55.364 54.840 -0.392 0.000 0.816 15 L CB -0.221 41.330 42.059 -0.848 0.000 0.933 15 L HN 0.334 nan 8.230 nan 0.000 0.449 16 Q N 0.125 119.892 119.800 -0.054 0.000 2.311 16 Q HA -0.033 4.310 4.340 0.006 0.000 0.203 16 Q C -0.001 176.014 176.000 0.025 0.000 0.954 16 Q CA 0.626 56.457 55.803 0.046 0.000 0.885 16 Q CB 0.408 29.159 28.738 0.023 0.000 0.963 16 Q HN 0.388 nan 8.270 nan 0.000 0.471 17 K N 1.695 122.082 120.400 -0.022 0.000 2.264 17 K HA 0.197 4.521 4.320 0.006 0.000 0.277 17 K C -2.196 174.403 176.600 -0.001 0.000 1.067 17 K CA -1.667 54.613 56.287 -0.011 0.000 0.900 17 K CB 1.364 33.845 32.500 -0.031 0.000 1.124 17 K HN -0.100 nan 8.250 nan 0.000 0.469 18 P HA -0.234 nan 4.420 nan 0.000 0.223 18 P C 0.984 178.299 177.300 0.026 0.000 1.144 18 P CA 1.205 64.326 63.100 0.035 0.000 0.783 18 P CB 0.261 31.988 31.700 0.046 0.000 0.771 19 Q N -0.893 118.917 119.800 0.016 0.000 2.472 19 Q HA -0.030 4.314 4.340 0.006 0.000 0.208 19 Q C 0.735 176.750 176.000 0.026 0.000 0.958 19 Q CA 0.880 56.694 55.803 0.018 0.000 0.932 19 Q CB -0.695 28.049 28.738 0.010 0.000 1.007 19 Q HN 0.223 nan 8.270 nan 0.000 0.508 20 N N 0.973 119.680 118.700 0.011 0.000 2.236 20 N HA 0.090 4.834 4.740 0.006 0.000 0.196 20 N C 0.875 176.391 175.510 0.010 0.000 1.114 20 N CA 0.035 53.089 53.050 0.007 0.000 0.859 20 N CB 0.345 38.801 38.487 -0.052 0.000 0.982 20 N HN 0.271 nan 8.380 nan 0.000 0.493 21 K N 0.289 120.704 120.400 0.025 0.000 2.218 21 K HA -0.220 4.103 4.320 0.006 0.000 0.205 21 K C 1.728 178.352 176.600 0.040 0.000 1.046 21 K CA 1.127 57.429 56.287 0.025 0.000 0.933 21 K CB -0.056 32.473 32.500 0.047 0.000 0.728 21 K HN 0.288 nan 8.250 nan 0.000 0.454 22 H N 0.920 119.979 119.070 -0.018 0.000 2.352 22 H HA -0.140 4.419 4.556 0.006 0.000 0.299 22 H C 1.749 177.059 175.328 -0.031 0.000 1.097 22 H CA 2.476 58.513 56.048 -0.019 0.000 1.311 22 H CB 0.037 29.789 29.762 -0.016 0.000 1.377 22 H HN 0.267 nan 8.280 nan 0.000 0.504 23 M N -1.401 118.024 119.600 -0.293 0.000 2.567 23 M HA 0.262 4.746 4.480 0.006 0.000 0.261 23 M C 0.156 176.346 176.300 -0.183 0.000 1.180 23 M CA 0.567 55.666 55.300 -0.335 0.000 1.143 23 M CB 1.246 33.722 32.600 -0.207 0.000 1.319 23 M HN 0.176 nan 8.290 nan 0.000 0.490 24 I N 2.058 122.556 120.570 -0.119 0.000 2.680 24 I HA 0.516 4.690 4.170 0.006 0.000 0.291 24 I C -1.807 174.247 176.117 -0.104 0.000 1.244 24 I CA -0.787 60.462 61.300 -0.084 0.000 1.042 24 I CB 1.927 39.869 38.000 -0.096 0.000 1.277 24 I HN 0.594 nan 8.210 nan 0.000 0.423 25 C N 2.671 121.935 119.300 -0.060 0.000 3.173 25 C HA 0.622 5.086 4.460 0.006 0.000 0.310 25 C C -0.993 174.008 174.990 0.019 0.000 1.306 25 C CA -0.957 58.022 59.018 -0.065 0.000 1.426 25 C CB 0.689 28.443 27.740 0.025 0.000 1.800 25 C HN 0.890 nan 8.230 nan 0.000 0.470 26 W N 1.585 122.955 121.300 0.117 0.000 2.190 26 W HA 0.442 5.105 4.660 0.005 0.000 0.330 26 W C 1.266 177.834 176.519 0.081 0.000 1.299 26 W CA 0.585 57.999 57.345 0.114 0.000 1.215 26 W CB 0.974 30.465 29.460 0.050 0.000 1.147 26 W HN 0.904 nan 8.180 nan 0.000 0.563 27 T N -1.562 113.197 114.554 0.342 0.000 3.170 27 T HA 0.326 4.680 4.350 0.006 0.000 0.288 27 T C 0.017 174.797 174.700 0.134 0.000 0.992 27 T CA 0.019 62.229 62.100 0.184 0.000 0.909 27 T CB -0.213 68.727 68.868 0.121 0.000 1.133 27 T HN 0.383 nan 8.240 nan 0.000 0.530 28 S N 1.141 116.927 115.700 0.144 0.000 2.611 28 S HA 0.396 4.870 4.470 0.006 0.000 0.268 28 S C -0.602 173.980 174.600 -0.030 0.000 1.156 28 S CA -0.560 57.671 58.200 0.052 0.000 0.817 28 S CB 0.827 64.051 63.200 0.041 0.000 1.122 28 S HN 0.145 nan 8.310 nan 0.000 0.466 29 N N 0.380 119.051 118.700 -0.049 0.000 2.276 29 N HA 0.102 4.846 4.740 0.006 0.000 0.212 29 N C -0.090 175.382 175.510 -0.063 0.000 1.127 29 N CA 0.310 53.310 53.050 -0.084 0.000 0.834 29 N CB -0.272 38.200 38.487 -0.024 0.000 1.014 29 N HN 0.777 nan 8.380 nan 0.000 0.491 30 D N -1.831 118.502 120.400 -0.111 0.000 2.650 30 D HA 0.231 4.875 4.640 0.006 0.000 0.265 30 D C 0.906 177.099 176.300 -0.178 0.000 1.339 30 D CA -0.106 53.886 54.000 -0.013 0.000 0.816 30 D CB -0.272 40.561 40.800 0.056 0.000 1.091 30 D HN 0.191 nan 8.370 nan 0.000 0.483 31 G N 0.418 108.771 108.800 -0.746 0.000 2.176 31 G HA2 -0.262 3.702 3.960 0.006 0.000 0.232 31 G HA3 -0.262 3.702 3.960 0.006 0.000 0.232 31 G C 0.047 175.193 174.900 0.409 0.000 0.986 31 G CA -0.272 44.584 45.100 -0.408 0.000 0.643 31 G HN 0.418 nan 8.290 nan 0.000 0.522 32 Q N -0.294 119.673 119.800 0.277 0.000 2.327 32 Q HA 0.620 4.964 4.340 0.006 0.000 0.254 32 Q C -0.034 176.276 176.000 0.516 0.000 0.952 32 Q CA 0.010 55.990 55.803 0.295 0.000 0.884 32 Q CB 0.734 29.543 28.738 0.117 0.000 1.224 32 Q HN 0.758 nan 8.270 nan 0.000 0.422 33 F N -1.157 118.920 119.950 0.212 0.000 2.645 33 F HA 0.658 5.194 4.527 0.016 0.000 0.310 33 F C -1.258 174.599 175.800 0.095 0.000 1.102 33 F CA -1.306 56.761 58.000 0.112 0.000 0.952 33 F CB 1.467 40.416 39.000 -0.084 0.000 1.326 33 F HN 0.236 nan 8.300 nan 0.000 0.456 34 K N 2.009 122.497 120.400 0.147 0.000 2.324 34 K HA 0.629 4.953 4.320 0.006 0.000 0.253 34 K C -1.779 174.898 176.600 0.129 0.000 0.932 34 K CA -0.906 55.432 56.287 0.085 0.000 0.799 34 K CB 1.728 34.269 32.500 0.068 0.000 1.154 34 K HN 0.767 nan 8.250 nan 0.000 0.425 35 L N 6.249 127.547 121.223 0.125 0.000 2.358 35 L HA 0.193 4.537 4.340 0.006 0.000 0.274 35 L C 1.012 177.748 176.870 -0.224 0.000 1.136 35 L CA 0.371 55.205 54.840 -0.010 0.000 0.970 35 L CB 0.084 42.142 42.059 -0.002 0.000 1.314 35 L HN 0.833 nan 8.230 nan 0.000 0.427 36 L N 1.188 122.307 121.223 -0.173 0.000 2.042 36 L HA -0.143 4.200 4.340 0.006 0.000 0.210 36 L C 0.705 177.358 176.870 -0.361 0.000 1.076 36 L CA 1.138 55.845 54.840 -0.222 0.000 0.749 36 L CB -0.045 41.908 42.059 -0.178 0.000 0.893 36 L HN 0.591 nan 8.230 nan 0.000 0.432 37 Q N -0.890 118.685 119.800 -0.375 0.000 2.907 37 Q HA 0.314 4.658 4.340 0.006 0.000 0.262 37 Q C 0.806 176.605 176.000 -0.335 0.000 0.997 37 Q CA 0.168 55.751 55.803 -0.366 0.000 0.797 37 Q CB 1.394 29.918 28.738 -0.356 0.000 1.228 37 Q HN 0.188 nan 8.270 nan 0.000 0.466 38 A N 1.530 124.024 122.820 -0.545 0.000 1.892 38 A HA -0.213 4.110 4.320 0.006 0.000 0.218 38 A C 1.714 179.188 177.584 -0.182 0.000 1.188 38 A CA 1.432 53.160 52.037 -0.515 0.000 0.631 38 A CB 0.049 18.314 19.000 -1.225 0.000 0.822 38 A HN 0.386 nan 8.150 nan 0.000 0.447 39 E N -0.480 119.623 120.200 -0.162 0.000 2.204 39 E HA -0.153 4.200 4.350 0.006 0.000 0.194 39 E C 1.837 178.452 176.600 0.025 0.000 0.989 39 E CA 1.066 57.466 56.400 -0.000 0.000 0.824 39 E CB -0.245 29.452 29.700 -0.005 0.000 0.756 39 E HN 0.823 nan 8.360 nan 0.000 0.477 40 E N 0.216 120.404 120.200 -0.020 0.000 2.072 40 E HA -0.085 4.268 4.350 0.006 0.000 0.190 40 E C 2.061 178.705 176.600 0.073 0.000 0.982 40 E CA 0.527 56.941 56.400 0.022 0.000 0.803 40 E CB 0.331 30.024 29.700 -0.012 0.000 0.755 40 E HN -0.019 nan 8.360 nan 0.000 0.453 41 V N 0.895 120.846 119.914 0.062 0.000 2.427 41 V HA -0.211 3.913 4.120 0.006 0.000 0.248 41 V C 2.252 178.497 176.094 0.252 0.000 1.051 41 V CA 1.649 64.037 62.300 0.147 0.000 1.048 41 V CB -0.438 31.444 31.823 0.098 0.000 0.666 41 V HN 0.342 nan 8.190 nan 0.000 0.456 42 A N 0.137 123.089 122.820 0.219 0.000 1.933 42 A HA -0.253 4.071 4.320 0.006 0.000 0.218 42 A C 2.358 180.077 177.584 0.226 0.000 1.175 42 A CA 2.040 54.239 52.037 0.270 0.000 0.628 42 A CB -0.520 18.628 19.000 0.246 0.000 0.814 42 A HN 0.506 nan 8.150 nan 0.000 0.444 43 R N -0.982 119.614 120.500 0.159 0.000 2.081 43 R HA -0.086 4.257 4.340 0.006 0.000 0.235 43 R C 1.766 178.139 176.300 0.122 0.000 1.131 43 R CA 1.346 57.512 56.100 0.110 0.000 0.960 43 R CB -0.313 30.038 30.300 0.085 0.000 0.856 43 R HN 0.361 nan 8.270 nan 0.000 0.436 44 L N 0.098 121.439 121.223 0.198 0.000 2.093 44 L HA -0.182 4.162 4.340 0.006 0.000 0.208 44 L C 2.063 179.063 176.870 0.218 0.000 1.085 44 L CA 1.546 56.544 54.840 0.264 0.000 0.755 44 L CB -1.438 40.858 42.059 0.396 0.000 0.904 44 L HN 0.440 nan 8.230 nan 0.000 0.435 45 W N 0.425 121.693 121.300 -0.054 0.000 2.358 45 W HA -0.179 4.427 4.660 -0.090 0.000 0.303 45 W C 1.997 178.333 176.519 -0.306 0.000 1.208 45 W CA 1.126 58.210 57.345 -0.434 0.000 1.274 45 W CB -0.151 29.195 29.460 -0.191 0.000 1.138 45 W HN 0.259 nan 8.180 nan 0.000 0.515 46 G N 1.134 109.816 108.800 -0.197 0.000 2.418 46 G HA2 -0.287 3.676 3.960 0.006 0.000 0.217 46 G HA3 -0.287 3.676 3.960 0.006 0.000 0.217 46 G C 1.444 176.184 174.900 -0.266 0.000 1.158 46 G CA 1.310 46.229 45.100 -0.302 0.000 0.771 46 G HN 0.301 nan 8.290 nan 0.000 0.545 47 I N 0.166 120.648 120.570 -0.146 0.000 2.226 47 I HA -0.137 4.037 4.170 0.006 0.000 0.245 47 I C 2.798 178.820 176.117 -0.159 0.000 1.100 47 I CA 1.109 62.345 61.300 -0.106 0.000 1.374 47 I CB -0.094 37.894 38.000 -0.021 0.000 1.057 47 I HN 0.055 nan 8.210 nan 0.000 0.413 48 R N 1.416 121.782 120.500 -0.225 0.000 2.096 48 R HA -0.109 4.235 4.340 0.006 0.000 0.235 48 R C 1.793 177.870 176.300 -0.372 0.000 1.127 48 R CA 1.638 57.577 56.100 -0.269 0.000 0.968 48 R CB -0.147 29.894 30.300 -0.431 0.000 0.861 48 R HN 0.121 nan 8.270 nan 0.000 0.440 49 K N 0.016 120.072 120.400 -0.573 0.000 2.358 49 K HA 0.072 4.396 4.320 0.006 0.000 0.197 49 K C -0.359 176.026 176.600 -0.358 0.000 1.025 49 K CA 0.239 56.190 56.287 -0.560 0.000 1.104 49 K CB -0.016 31.926 32.500 -0.931 0.000 0.855 49 K HN 0.429 nan 8.250 nan 0.000 0.531 50 N N 1.969 120.500 118.700 -0.282 0.000 2.727 50 N HA -0.143 4.601 4.740 0.006 0.000 0.251 50 N C -1.198 174.199 175.510 -0.188 0.000 1.040 50 N CA 0.339 53.276 53.050 -0.189 0.000 0.712 50 N CB -0.202 38.200 38.487 -0.142 0.000 0.912 50 N HN -0.007 nan 8.380 nan 0.000 0.545 51 K N 0.722 120.990 120.400 -0.220 0.000 2.842 51 K HA 0.225 4.549 4.320 0.006 0.000 0.176 51 K C -1.766 174.752 176.600 -0.137 0.000 1.080 51 K CA -1.228 54.949 56.287 -0.184 0.000 0.954 51 K CB 1.517 33.869 32.500 -0.247 0.000 1.203 51 K HN 0.201 nan 8.250 nan 0.000 0.611 52 P HA -0.188 nan 4.420 nan 0.000 0.218 52 P C 0.339 177.616 177.300 -0.040 0.000 1.146 52 P CA 1.240 64.304 63.100 -0.060 0.000 0.820 52 P CB 0.329 32.001 31.700 -0.047 0.000 0.778 53 N N -0.941 117.734 118.700 -0.042 0.000 2.314 53 N HA 0.070 4.814 4.740 0.006 0.000 0.200 53 N C 0.709 176.214 175.510 -0.009 0.000 1.135 53 N CA -0.129 52.909 53.050 -0.020 0.000 0.835 53 N CB -0.423 38.053 38.487 -0.019 0.000 0.989 53 N HN 0.205 nan 8.380 nan 0.000 0.478 54 M N 2.170 121.758 119.600 -0.019 0.000 2.245 54 M HA 0.074 4.558 4.480 0.006 0.000 0.344 54 M C -0.129 176.210 176.300 0.066 0.000 1.170 54 M CA -0.161 55.148 55.300 0.015 0.000 1.135 54 M CB 0.238 32.826 32.600 -0.019 0.000 1.574 54 M HN 0.242 nan 8.290 nan 0.000 0.452 55 N N 2.620 121.379 118.700 0.098 0.000 2.972 55 N HA 0.179 4.922 4.740 0.006 0.000 0.262 55 N C -0.350 175.266 175.510 0.177 0.000 1.478 55 N CA -0.708 52.419 53.050 0.130 0.000 0.841 55 N CB -0.109 38.438 38.487 0.101 0.000 1.512 55 N HN 0.580 nan 8.380 nan 0.000 0.548 56 Y N 0.281 120.627 120.300 0.077 0.000 2.224 56 Y HA -0.084 4.468 4.550 0.004 0.000 0.289 56 Y C 1.012 176.966 175.900 0.090 0.000 1.146 56 Y CA 1.823 59.977 58.100 0.090 0.000 1.182 56 Y CB -0.378 38.143 38.460 0.101 0.000 0.983 56 Y HN 0.573 nan 8.280 nan 0.000 0.524 57 D N 0.078 120.486 120.400 0.013 0.000 2.133 57 D HA -0.198 4.446 4.640 0.006 0.000 0.195 57 D C 1.954 178.179 176.300 -0.126 0.000 0.997 57 D CA 1.845 55.801 54.000 -0.074 0.000 0.840 57 D CB -0.105 40.700 40.800 0.009 0.000 0.947 57 D HN 0.410 nan 8.370 nan 0.000 0.452 58 K N -0.251 120.117 120.400 -0.054 0.000 2.211 58 K HA 0.102 4.426 4.320 0.006 0.000 0.201 58 K C 2.187 178.770 176.600 -0.029 0.000 1.052 58 K CA -0.049 56.220 56.287 -0.029 0.000 0.973 58 K CB 0.101 32.615 32.500 0.025 0.000 0.766 58 K HN 0.077 nan 8.250 nan 0.000 0.466 59 L N 1.400 122.615 121.223 -0.013 0.000 2.056 59 L HA -0.187 4.157 4.340 0.006 0.000 0.207 59 L C 2.339 179.084 176.870 -0.208 0.000 1.078 59 L CA 1.599 56.432 54.840 -0.011 0.000 0.749 59 L CB -0.300 41.815 42.059 0.093 0.000 0.901 59 L HN 0.180 nan 8.230 nan 0.000 0.433 60 S N -0.567 114.883 115.700 -0.416 0.000 2.402 60 S HA -0.241 4.233 4.470 0.006 0.000 0.229 60 S C 2.084 176.496 174.600 -0.313 0.000 1.021 60 S CA 0.991 58.915 58.200 -0.460 0.000 0.974 60 S CB -0.461 62.261 63.200 -0.797 0.000 0.800 60 S HN 0.461 nan 8.310 nan 0.000 0.484 61 R N 2.215 122.551 120.500 -0.273 0.000 2.115 61 R HA 0.218 4.561 4.340 0.006 0.000 0.230 61 R C 2.266 178.383 176.300 -0.304 0.000 1.111 61 R CA 1.428 57.352 56.100 -0.293 0.000 0.976 61 R CB -1.179 28.995 30.300 -0.210 0.000 0.870 61 R HN 0.466 nan 8.270 nan 0.000 0.445 62 A N 0.369 123.084 122.820 -0.175 0.000 1.930 62 A HA -0.050 4.274 4.320 0.006 0.000 0.217 62 A C 2.150 179.462 177.584 -0.453 0.000 1.175 62 A CA 1.281 53.233 52.037 -0.141 0.000 0.627 62 A CB -0.481 18.467 19.000 -0.088 0.000 0.815 62 A HN 0.362 nan 8.150 nan 0.000 0.443 63 L N -1.511 119.453 121.223 -0.433 0.000 2.156 63 L HA -0.074 4.269 4.340 0.006 0.000 0.208 63 L C 2.743 179.335 176.870 -0.463 0.000 1.095 63 L CA 0.922 55.518 54.840 -0.407 0.000 0.770 63 L CB -0.378 41.454 42.059 -0.378 0.000 0.914 63 L HN 0.335 nan 8.230 nan 0.000 0.439 64 R N -1.078 119.049 120.500 -0.621 0.000 2.152 64 R HA -0.165 4.179 4.340 0.006 0.000 0.232 64 R C 2.069 177.863 176.300 -0.843 0.000 1.117 64 R CA 1.207 56.645 56.100 -1.102 0.000 0.981 64 R CB -0.122 29.745 30.300 -0.722 0.000 0.870 64 R HN 0.246 nan 8.270 nan 0.000 0.451 65 Y N -1.423 118.603 120.300 -0.457 0.000 2.509 65 Y HA -0.156 4.398 4.550 0.006 0.000 0.293 65 Y C 1.447 177.316 175.900 -0.053 0.000 1.133 65 Y CA 0.688 58.643 58.100 -0.241 0.000 1.283 65 Y CB -0.020 38.306 38.460 -0.223 0.000 1.001 65 Y HN 0.064 nan 8.280 nan 0.000 0.555 66 Y N -2.166 118.168 120.300 0.055 0.000 2.395 66 Y HA -0.188 4.356 4.550 -0.010 0.000 0.293 66 Y C 1.975 178.017 175.900 0.237 0.000 1.123 66 Y CA -0.008 58.175 58.100 0.138 0.000 1.227 66 Y CB -1.102 37.441 38.460 0.138 0.000 1.012 66 Y HN 0.115 nan 8.280 nan 0.000 0.552 67 Y N -0.733 119.704 120.300 0.228 0.000 2.069 67 Y HA -0.258 4.296 4.550 0.006 0.000 0.278 67 Y C 2.789 178.757 175.900 0.114 0.000 1.175 67 Y CA 1.135 59.319 58.100 0.139 0.000 1.134 67 Y CB -1.530 36.986 38.460 0.093 0.000 0.965 67 Y HN 0.058 nan 8.280 nan 0.000 0.498 68 V N 0.686 120.775 119.914 0.290 0.000 2.667 68 V HA -0.159 3.965 4.120 0.006 0.000 0.252 68 V C 1.850 178.038 176.094 0.157 0.000 1.065 68 V CA 1.590 64.002 62.300 0.187 0.000 1.083 68 V CB -0.337 31.581 31.823 0.159 0.000 0.692 68 V HN 0.343 nan 8.190 nan 0.000 0.468 69 K N 0.039 120.553 120.400 0.189 0.000 2.486 69 K HA 0.019 4.342 4.320 0.006 0.000 0.194 69 K C 0.728 177.378 176.600 0.083 0.000 1.033 69 K CA 0.526 56.898 56.287 0.141 0.000 1.004 69 K CB -0.229 32.387 32.500 0.194 0.000 0.798 69 K HN 0.525 nan 8.250 nan 0.000 0.495 70 N N 0.299 119.064 118.700 0.107 0.000 2.741 70 N HA -0.202 4.542 4.740 0.006 0.000 0.250 70 N C 0.494 176.009 175.510 0.008 0.000 1.115 70 N CA 0.669 53.756 53.050 0.062 0.000 0.724 70 N CB -1.359 37.148 38.487 0.033 0.000 1.090 70 N HN 0.298 nan 8.380 nan 0.000 0.558 71 I N -0.561 119.997 120.570 -0.020 0.000 2.512 71 I HA 0.136 4.310 4.170 0.006 0.000 0.247 71 I C 0.971 177.048 176.117 -0.066 0.000 1.094 71 I CA 0.849 62.032 61.300 -0.194 0.000 1.427 71 I CB 0.204 37.853 38.000 -0.584 0.000 1.149 71 I HN 0.010 nan 8.210 nan 0.000 0.438 72 I N 0.077 120.681 120.570 0.058 0.000 2.730 72 I HA 0.324 4.498 4.170 0.006 0.000 0.298 72 I C -0.646 175.633 176.117 0.270 0.000 1.089 72 I CA -0.737 60.643 61.300 0.133 0.000 1.041 72 I CB 2.387 40.470 38.000 0.139 0.000 1.235 72 I HN -0.109 nan 8.210 nan 0.000 0.423 73 K N 2.825 123.315 120.400 0.150 0.000 2.400 73 K HA 0.517 4.840 4.320 0.006 0.000 0.246 73 K C -1.049 175.502 176.600 -0.080 0.000 0.995 73 K CA -1.096 55.152 56.287 -0.065 0.000 0.840 73 K CB 2.267 34.702 32.500 -0.109 0.000 1.293 73 K HN 0.263 nan 8.250 nan 0.000 0.445 74 K N 0.593 120.756 120.400 -0.396 0.000 2.144 74 K HA 0.265 4.589 4.320 0.006 0.000 0.270 74 K C -0.945 175.468 176.600 -0.311 0.000 1.005 74 K CA -0.385 55.688 56.287 -0.356 0.000 0.932 74 K CB 1.084 33.350 32.500 -0.389 0.000 1.021 74 K HN 0.232 nan 8.250 nan 0.000 0.462 75 V N 5.662 125.375 119.914 -0.336 0.000 2.320 75 V HA 0.185 4.309 4.120 0.006 0.000 0.265 75 V C -0.298 175.655 176.094 -0.234 0.000 1.048 75 V CA -1.009 61.152 62.300 -0.232 0.000 0.865 75 V CB 0.323 32.028 31.823 -0.197 0.000 1.043 75 V HN 0.757 nan 8.190 nan 0.000 0.474 76 N N 3.916 122.502 118.700 -0.191 0.000 2.357 76 N HA 0.071 4.815 4.740 0.006 0.000 0.257 76 N C 1.401 176.826 175.510 -0.141 0.000 1.250 76 N CA 1.290 54.242 53.050 -0.164 0.000 0.862 76 N CB 1.034 39.444 38.487 -0.129 0.000 1.066 76 N HN 1.037 nan 8.380 nan 0.000 0.468 77 G N 1.646 110.361 108.800 -0.142 0.000 2.205 77 G HA2 -0.311 3.653 3.960 0.006 0.000 0.261 77 G HA3 -0.311 3.653 3.960 0.006 0.000 0.261 77 G C 0.024 174.841 174.900 -0.138 0.000 0.980 77 G CA 0.025 45.051 45.100 -0.123 0.000 0.632 77 G HN 0.622 nan 8.290 nan 0.000 0.533 78 Q N 0.447 120.145 119.800 -0.171 0.000 2.462 78 Q HA 0.392 4.736 4.340 0.006 0.000 0.247 78 Q C 0.136 175.994 176.000 -0.236 0.000 1.044 78 Q CA -0.537 55.164 55.803 -0.170 0.000 0.803 78 Q CB 0.935 29.587 28.738 -0.144 0.000 1.190 78 Q HN 0.320 nan 8.270 nan 0.000 0.507 79 K N 1.972 122.212 120.400 -0.266 0.000 2.440 79 K HA -0.130 4.194 4.320 0.006 0.000 0.275 79 K C -0.556 175.805 176.600 -0.399 0.000 1.082 79 K CA 0.549 56.544 56.287 -0.487 0.000 1.135 79 K CB 0.060 32.242 32.500 -0.531 0.000 0.864 79 K HN 0.558 nan 8.250 nan 0.000 0.479 80 F N -0.180 119.699 119.950 -0.117 0.000 2.840 80 F HA -0.244 4.287 4.527 0.006 0.000 0.310 80 F C -0.047 175.688 175.800 -0.109 0.000 0.688 80 F CA 0.138 58.106 58.000 -0.053 0.000 1.286 80 F CB -2.049 36.895 39.000 -0.093 0.000 1.612 80 F HN 0.201 nan 8.300 nan 0.000 0.335 81 V N 0.572 120.367 119.914 -0.198 0.000 2.394 81 V HA 0.583 4.707 4.120 0.006 0.000 0.282 81 V C 0.062 175.821 176.094 -0.557 0.000 1.031 81 V CA -0.727 61.409 62.300 -0.273 0.000 0.881 81 V CB 1.490 33.201 31.823 -0.188 0.000 0.982 81 V HN 0.150 nan 8.190 nan 0.000 0.451 82 Y N 2.420 122.345 120.300 -0.625 0.000 2.698 82 Y HA 0.703 5.262 4.550 0.015 0.000 0.332 82 Y C 0.040 175.591 175.900 -0.582 0.000 1.119 82 Y CA -1.160 56.582 58.100 -0.596 0.000 1.109 82 Y CB 1.921 39.978 38.460 -0.671 0.000 1.308 82 Y HN 0.436 nan 8.280 nan 0.000 0.499 83 K N 0.721 121.083 120.400 -0.063 0.000 2.501 83 K HA 0.434 4.758 4.320 0.006 0.000 0.252 83 K C -2.057 174.666 176.600 0.205 0.000 0.934 83 K CA -0.608 55.754 56.287 0.125 0.000 0.797 83 K CB 1.148 33.696 32.500 0.080 0.000 1.270 83 K HN 0.507 nan 8.250 nan 0.000 0.431 84 F N 3.759 123.954 119.950 0.408 0.000 2.471 84 F HA 0.046 4.570 4.527 -0.005 0.000 0.365 84 F C 1.606 177.522 175.800 0.194 0.000 1.095 84 F CA -0.160 58.023 58.000 0.304 0.000 1.174 84 F CB 1.022 40.236 39.000 0.356 0.000 1.105 84 F HN 0.328 nan 8.300 nan 0.000 0.535 85 V N 1.810 121.873 119.914 0.250 0.000 2.231 85 V HA -0.259 3.865 4.120 0.006 0.000 0.248 85 V C 1.371 177.558 176.094 0.155 0.000 1.054 85 V CA 2.136 64.528 62.300 0.153 0.000 1.015 85 V CB -0.605 31.268 31.823 0.082 0.000 0.638 85 V HN 0.784 nan 8.190 nan 0.000 0.444 86 S N -0.333 115.448 115.700 0.136 0.000 3.158 86 S HA 0.378 4.852 4.470 0.006 0.000 0.215 86 S C -0.870 173.801 174.600 0.118 0.000 1.359 86 S CA -0.531 57.721 58.200 0.088 0.000 0.974 86 S CB -0.303 62.902 63.200 0.009 0.000 1.336 86 S HN 0.408 nan 8.310 nan 0.000 0.488 87 Y N 3.855 124.177 120.300 0.035 0.000 2.387 87 Y HA 0.559 5.110 4.550 0.002 0.000 0.336 87 Y C -2.071 173.800 175.900 -0.047 0.000 1.067 87 Y CA -2.201 55.894 58.100 -0.008 0.000 1.114 87 Y CB 1.922 40.405 38.460 0.038 0.000 1.208 87 Y HN 0.361 nan 8.280 nan 0.000 0.458 88 P HA 0.073 nan 4.420 nan 0.000 0.257 88 P C 0.199 177.202 177.300 -0.494 0.000 1.325 88 P CA 0.476 62.892 63.100 -1.140 0.000 0.850 88 P CB 0.545 31.619 31.700 -1.044 0.000 1.324 89 E N 1.377 121.416 120.200 -0.268 0.000 2.048 89 E HA -0.221 4.133 4.350 0.006 0.000 0.202 89 E C 1.862 178.375 176.600 -0.144 0.000 1.021 89 E CA 1.809 58.112 56.400 -0.161 0.000 0.825 89 E CB -1.362 28.278 29.700 -0.099 0.000 0.756 89 E HN 0.425 nan 8.360 nan 0.000 0.454 90 I N -0.952 119.535 120.570 -0.138 0.000 2.399 90 I HA -0.236 3.937 4.170 0.006 0.000 0.254 90 I C 2.051 178.126 176.117 -0.070 0.000 1.146 90 I CA 1.395 62.622 61.300 -0.122 0.000 1.412 90 I CB -0.633 37.261 38.000 -0.177 0.000 1.076 90 I HN 0.004 nan 8.210 nan 0.000 0.432 91 L N 0.514 121.651 121.223 -0.144 0.000 1.973 91 L HA -0.138 4.206 4.340 0.006 0.000 0.208 91 L C 1.685 178.515 176.870 -0.068 0.000 1.073 91 L CA 1.555 56.331 54.840 -0.108 0.000 0.746 91 L CB -0.657 41.274 42.059 -0.213 0.000 0.891 91 L HN 0.402 nan 8.230 nan 0.000 0.433 92 N N 0.932 119.569 118.700 -0.104 0.000 3.210 92 N HA 0.031 4.774 4.740 0.006 0.000 0.314 92 N C -0.420 175.068 175.510 -0.037 0.000 1.291 92 N CA 0.071 53.081 53.050 -0.067 0.000 1.202 92 N CB 0.133 38.568 38.487 -0.087 0.000 1.475 92 N HN 0.192 nan 8.380 nan 0.000 0.554 93 M N 0.000 119.598 119.600 -0.003 0.000 2.572 93 M HA 0.000 4.484 4.480 0.006 0.000 0.227 93 M CA 0.000 55.316 55.300 0.027 0.000 0.988 93 M CB 0.000 32.617 32.600 0.029 0.000 1.302 93 M HN 0.000 nan 8.290 nan 0.000 0.411