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 3huw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 R N 0.467 120.825 120.500 -0.237 0.000 2.563 2 R HA 0.467 4.807 4.340 -0.000 0.000 0.262 2 R C -0.962 174.904 176.300 -0.722 0.000 1.128 2 R CA -0.934 54.883 56.100 -0.472 0.000 0.969 2 R CB 2.837 32.784 30.300 -0.588 0.000 1.251 2 R HN 0.651 nan 8.270 nan 0.000 0.442 3 R N 2.377 122.581 120.500 -0.493 0.000 2.404 3 R HA 0.150 4.490 4.340 -0.000 0.000 0.315 3 R C -1.118 174.925 176.300 -0.429 0.000 1.032 3 R CA 0.749 56.639 56.100 -0.350 0.000 0.992 3 R CB 0.218 30.418 30.300 -0.168 0.000 0.959 3 R HN 0.348 nan 8.270 nan 0.000 0.428 4 Y N 1.188 121.449 120.300 -0.066 0.000 2.536 4 Y HA 0.312 4.862 4.550 -0.000 0.000 0.347 4 Y C -0.223 175.574 175.900 -0.171 0.000 1.000 4 Y CA -1.195 56.850 58.100 -0.092 0.000 1.051 4 Y CB 2.118 40.525 38.460 -0.087 0.000 1.259 4 Y HN 0.483 nan 8.280 nan 0.000 0.468 5 E N 1.724 121.921 120.200 -0.006 0.000 2.256 5 E HA 0.390 4.740 4.350 -0.000 0.000 0.243 5 E C -1.228 175.224 176.600 -0.246 0.000 0.925 5 E CA -0.487 55.738 56.400 -0.291 0.000 0.748 5 E CB 1.241 30.804 29.700 -0.228 0.000 1.206 5 E HN 0.303 nan 8.360 nan 0.000 0.428 6 V N 3.707 123.475 119.914 -0.244 0.000 2.572 6 V HA 0.046 4.166 4.120 -0.000 0.000 0.291 6 V C 0.297 176.347 176.094 -0.074 0.000 1.039 6 V CA 0.131 62.336 62.300 -0.159 0.000 1.055 6 V CB 0.316 32.009 31.823 -0.216 0.000 0.969 6 V HN 0.617 nan 8.190 nan 0.000 0.482 7 N N 5.081 123.790 118.700 0.015 0.000 2.335 7 N HA 0.804 5.544 4.740 -0.000 0.000 0.304 7 N C -1.094 174.470 175.510 0.090 0.000 1.135 7 N CA -0.831 52.313 53.050 0.158 0.000 0.817 7 N CB 2.662 41.268 38.487 0.198 0.000 1.294 7 N HN 0.441 nan 8.380 nan 0.000 0.497 8 I N 0.584 121.216 120.570 0.104 0.000 3.093 8 I HA 0.422 4.592 4.170 -0.000 0.000 0.308 8 I C -1.366 174.660 176.117 -0.151 0.000 1.303 8 I CA -0.962 60.338 61.300 0.000 0.000 0.975 8 I CB 2.640 40.669 38.000 0.048 0.000 1.286 8 I HN 0.158 nan 8.210 nan 0.000 0.459 9 V N 4.007 123.804 119.914 -0.196 0.000 2.711 9 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 9 V C -0.758 175.253 176.094 -0.137 0.000 1.097 9 V CA -0.381 61.703 62.300 -0.360 0.000 0.906 9 V CB 1.949 33.473 31.823 -0.497 0.000 1.015 9 V HN 0.416 nan 8.190 nan 0.000 0.427 10 L N 2.159 123.356 121.223 -0.044 0.000 2.293 10 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 10 L C 0.428 177.311 176.870 0.021 0.000 1.029 10 L CA -0.697 54.154 54.840 0.017 0.000 0.897 10 L CB 0.840 42.942 42.059 0.072 0.000 1.497 10 L HN 0.604 nan 8.230 nan 0.000 0.495 11 N N 2.115 120.820 118.700 0.009 0.000 2.475 11 N HA 0.110 4.850 4.740 -0.000 0.000 0.267 11 N C -2.049 173.469 175.510 0.012 0.000 1.169 11 N CA -1.283 51.770 53.050 0.004 0.000 0.947 11 N CB 1.074 39.554 38.487 -0.011 0.000 1.061 11 N HN 0.308 nan 8.380 nan 0.000 0.466 12 P HA 0.104 nan 4.420 nan 0.000 0.255 12 P C -0.834 176.477 177.300 0.018 0.000 1.301 12 P CA 0.270 63.409 63.100 0.065 0.000 0.817 12 P CB 0.095 31.857 31.700 0.103 0.000 1.259 13 N N 0.674 119.370 118.700 -0.008 0.000 2.553 13 N HA 0.218 4.958 4.740 -0.000 0.000 0.298 13 N C -0.459 175.031 175.510 -0.034 0.000 1.596 13 N CA -0.112 52.930 53.050 -0.015 0.000 0.910 13 N CB 0.835 39.321 38.487 -0.002 0.000 1.336 13 N HN 0.201 nan 8.380 nan 0.000 0.497 14 L N 1.386 122.570 121.223 -0.066 0.000 2.342 14 L HA 0.279 4.619 4.340 -0.000 0.000 0.276 14 L C -0.384 176.429 176.870 -0.095 0.000 0.997 14 L CA -1.113 53.682 54.840 -0.075 0.000 0.838 14 L CB 1.315 43.322 42.059 -0.087 0.000 1.224 14 L HN 0.078 nan 8.230 nan 0.000 0.416 15 D N 2.013 122.376 120.400 -0.063 0.000 2.474 15 D HA -0.112 4.528 4.640 -0.000 0.000 0.232 15 D C 1.091 177.348 176.300 -0.073 0.000 1.177 15 D CA -0.338 53.628 54.000 -0.057 0.000 0.876 15 D CB 0.745 41.525 40.800 -0.034 0.000 1.208 15 D HN 0.421 nan 8.370 nan 0.000 0.464 16 Q N 1.952 121.714 119.800 -0.063 0.000 2.250 16 Q HA -0.285 4.055 4.340 -0.000 0.000 0.215 16 Q C 1.855 177.826 176.000 -0.048 0.000 1.002 16 Q CA 2.052 57.820 55.803 -0.059 0.000 0.910 16 Q CB -1.171 27.550 28.738 -0.027 0.000 0.939 16 Q HN 0.597 nan 8.270 nan 0.000 0.416 17 S N 1.573 117.252 115.700 -0.036 0.000 2.363 17 S HA -0.204 4.266 4.470 -0.000 0.000 0.218 17 S C 2.070 176.652 174.600 -0.030 0.000 1.035 17 S CA 1.595 59.780 58.200 -0.025 0.000 1.043 17 S CB -0.318 62.871 63.200 -0.019 0.000 0.986 17 S HN 0.488 nan 8.310 nan 0.000 0.423 18 Q N 0.681 120.459 119.800 -0.038 0.000 2.030 18 Q HA -0.024 4.316 4.340 -0.000 0.000 0.204 18 Q C 2.214 178.184 176.000 -0.051 0.000 0.986 18 Q CA 1.162 56.942 55.803 -0.038 0.000 0.843 18 Q CB -0.422 28.291 28.738 -0.040 0.000 0.904 18 Q HN 0.398 nan 8.270 nan 0.000 0.420 19 L N 0.060 121.228 121.223 -0.091 0.000 2.551 19 L HA -0.146 4.194 4.340 -0.000 0.000 0.230 19 L C 1.668 178.494 176.870 -0.073 0.000 1.163 19 L CA 0.640 55.397 54.840 -0.138 0.000 0.826 19 L CB -0.077 41.799 42.059 -0.304 0.000 0.943 19 L HN 0.211 nan 8.230 nan 0.000 0.452 20 A N -1.649 121.149 122.820 -0.037 0.000 2.140 20 A HA 0.100 4.420 4.320 -0.000 0.000 0.209 20 A C 1.864 179.456 177.584 0.013 0.000 1.181 20 A CA -0.047 51.991 52.037 0.002 0.000 0.824 20 A CB -0.088 18.913 19.000 0.002 0.000 0.879 20 A HN 0.272 nan 8.150 nan 0.000 0.480 21 L N 0.138 121.362 121.223 0.000 0.000 2.156 21 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 21 L C 2.158 179.036 176.870 0.013 0.000 1.095 21 L CA 1.501 56.344 54.840 0.006 0.000 0.770 21 L CB -0.859 41.199 42.059 -0.003 0.000 0.914 21 L HN 0.391 nan 8.230 nan 0.000 0.439 22 E N 0.119 120.326 120.200 0.012 0.000 2.076 22 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 22 E C 2.064 178.696 176.600 0.052 0.000 0.979 22 E CA 0.611 57.026 56.400 0.024 0.000 0.807 22 E CB -0.001 29.710 29.700 0.019 0.000 0.761 22 E HN 0.438 nan 8.360 nan 0.000 0.454 23 K N 1.063 121.507 120.400 0.074 0.000 2.044 23 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 23 K C 2.232 178.892 176.600 0.100 0.000 1.049 23 K CA 1.938 58.297 56.287 0.121 0.000 0.927 23 K CB -0.277 32.298 32.500 0.126 0.000 0.713 23 K HN 0.306 nan 8.250 nan 0.000 0.443 24 E N 1.193 121.433 120.200 0.067 0.000 2.038 24 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 24 E C 2.054 178.680 176.600 0.044 0.000 1.000 24 E CA 1.080 57.512 56.400 0.054 0.000 0.803 24 E CB -0.357 29.365 29.700 0.037 0.000 0.750 24 E HN 0.045 nan 8.360 nan 0.000 0.448 25 I N 1.689 122.280 120.570 0.033 0.000 2.068 25 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 25 I C 2.663 178.792 176.117 0.019 0.000 1.046 25 I CA 1.525 62.839 61.300 0.023 0.000 1.306 25 I CB -0.838 37.172 38.000 0.016 0.000 1.023 25 I HN 0.275 nan 8.210 nan 0.000 0.399 26 I N 0.186 120.765 120.570 0.014 0.000 2.194 26 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 26 I C 2.637 178.738 176.117 -0.027 0.000 1.093 26 I CA 1.233 62.516 61.300 -0.028 0.000 1.355 26 I CB -0.498 37.477 38.000 -0.041 0.000 1.046 26 I HN 0.372 nan 8.210 nan 0.000 0.413 27 Q N 0.706 120.525 119.800 0.033 0.000 2.030 27 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 27 Q C 2.353 178.374 176.000 0.036 0.000 0.986 27 Q CA 1.754 57.590 55.803 0.055 0.000 0.843 27 Q CB -0.466 28.323 28.738 0.086 0.000 0.904 27 Q HN 0.549 nan 8.270 nan 0.000 0.420 28 R N 0.343 120.863 120.500 0.033 0.000 2.096 28 R HA -0.156 4.184 4.340 -0.000 0.000 0.240 28 R C 2.360 178.683 176.300 0.039 0.000 1.139 28 R CA 1.426 57.543 56.100 0.028 0.000 0.952 28 R CB -0.558 29.756 30.300 0.022 0.000 0.854 28 R HN 0.272 nan 8.270 nan 0.000 0.436 29 A N 1.427 124.279 122.820 0.053 0.000 1.834 29 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 29 A C 2.210 179.895 177.584 0.169 0.000 1.203 29 A CA 1.337 53.450 52.037 0.126 0.000 0.621 29 A CB -0.935 18.115 19.000 0.084 0.000 0.841 29 A HN 0.224 nan 8.150 nan 0.000 0.446 30 L N -0.664 120.592 121.223 0.056 0.000 2.011 30 L HA -0.367 3.973 4.340 -0.000 0.000 0.225 30 L C 2.772 179.696 176.870 0.091 0.000 1.084 30 L CA 2.451 57.312 54.840 0.035 0.000 0.791 30 L CB -0.521 41.502 42.059 -0.061 0.000 0.898 30 L HN 0.741 nan 8.230 nan 0.000 0.440 31 E N 0.161 120.398 120.200 0.061 0.000 2.049 31 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 31 E C 1.827 178.445 176.600 0.030 0.000 1.007 31 E CA 2.086 58.513 56.400 0.046 0.000 0.809 31 E CB -0.182 29.536 29.700 0.030 0.000 0.749 31 E HN 0.558 nan 8.360 nan 0.000 0.450 32 N N -1.035 117.665 118.700 -0.000 0.000 2.137 32 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 32 N C 0.426 175.824 175.510 -0.186 0.000 1.017 32 N CA 1.062 54.038 53.050 -0.123 0.000 0.859 32 N CB -0.182 38.176 38.487 -0.215 0.000 1.002 32 N HN 0.247 nan 8.380 nan 0.000 0.428 33 Y N 0.690 120.981 120.300 -0.014 0.000 2.881 33 Y HA 0.232 4.782 4.550 -0.000 0.000 0.369 33 Y C 1.339 177.239 175.900 0.000 0.000 1.066 33 Y CA -0.611 57.483 58.100 -0.011 0.000 1.616 33 Y CB -0.103 38.344 38.460 -0.022 0.000 1.436 33 Y HN 0.012 nan 8.280 nan 0.000 0.505 34 G N 0.986 109.836 108.800 0.083 0.000 2.473 34 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.307 34 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.307 34 G C 0.612 175.559 174.900 0.078 0.000 0.937 34 G CA 0.519 45.657 45.100 0.063 0.000 0.947 34 G HN 0.660 nan 8.290 nan 0.000 0.513 35 A N 0.490 123.364 122.820 0.090 0.000 3.260 35 A HA 0.527 4.847 4.320 -0.000 0.000 0.268 35 A C 1.267 178.884 177.584 0.056 0.000 1.491 35 A CA -0.192 51.891 52.037 0.077 0.000 1.181 35 A CB -0.007 19.033 19.000 0.067 0.000 1.137 35 A HN 0.592 nan 8.150 nan 0.000 0.642 36 R N 1.454 121.983 120.500 0.049 0.000 2.501 36 R HA 0.052 4.392 4.340 -0.000 0.000 0.319 36 R C -0.413 175.917 176.300 0.050 0.000 0.913 36 R CA 0.377 56.504 56.100 0.045 0.000 1.104 36 R CB -0.082 30.238 30.300 0.034 0.000 0.901 36 R HN 0.262 nan 8.270 nan 0.000 0.407 37 V N 4.737 124.694 119.914 0.072 0.000 3.287 37 V HA -0.062 4.058 4.120 -0.000 0.000 0.306 37 V C 0.931 177.063 176.094 0.063 0.000 1.103 37 V CA 0.725 63.082 62.300 0.095 0.000 1.159 37 V CB 0.743 32.655 31.823 0.149 0.000 1.036 37 V HN 0.898 nan 8.190 nan 0.000 0.487 38 E N 1.106 121.340 120.200 0.057 0.000 3.315 38 E HA 0.363 4.713 4.350 -0.000 0.000 0.153 38 E C -0.671 175.965 176.600 0.060 0.000 0.934 38 E CA -0.285 56.142 56.400 0.045 0.000 1.426 38 E CB 0.934 30.650 29.700 0.026 0.000 1.048 38 E HN 0.609 nan 8.360 nan 0.000 0.422 39 K N -0.103 120.340 120.400 0.072 0.000 4.523 39 K HA 0.299 4.619 4.320 -0.000 0.000 0.573 39 K C -2.554 174.099 176.600 0.088 0.000 1.077 39 K CA -0.433 55.922 56.287 0.114 0.000 0.940 39 K CB 1.099 33.728 32.500 0.216 0.000 1.511 39 K HN 0.066 nan 8.250 nan 0.000 0.663 40 V N 1.868 121.852 119.914 0.116 0.000 2.914 40 V HA 0.389 4.509 4.120 -0.000 0.000 0.259 40 V C -1.922 174.183 176.094 0.018 0.000 1.631 40 V CA -0.235 62.043 62.300 -0.036 0.000 0.886 40 V CB 1.408 33.057 31.823 -0.290 0.000 1.173 40 V HN 0.686 nan 8.190 nan 0.000 0.476 41 E N 4.735 125.019 120.200 0.140 0.000 2.102 41 E HA 0.300 4.649 4.350 -0.000 0.000 0.263 41 E C -0.505 176.090 176.600 -0.008 0.000 0.894 41 E CA -0.354 56.056 56.400 0.017 0.000 0.746 41 E CB 2.103 31.734 29.700 -0.116 0.000 1.129 41 E HN 0.763 nan 8.360 nan 0.000 0.416 42 E N 4.511 124.676 120.200 -0.057 0.000 1.964 42 E HA 0.025 4.375 4.350 -0.000 0.000 0.264 42 E C 0.406 176.920 176.600 -0.143 0.000 1.120 42 E CA -0.363 55.991 56.400 -0.077 0.000 1.061 42 E CB 0.037 29.715 29.700 -0.037 0.000 1.190 42 E HN 0.401 nan 8.360 nan 0.000 0.459 43 L N 2.785 123.931 121.223 -0.129 0.000 2.671 43 L HA -0.143 4.197 4.340 -0.000 0.000 0.236 43 L C 1.557 178.284 176.870 -0.239 0.000 1.178 43 L CA 1.687 56.415 54.840 -0.187 0.000 0.829 43 L CB -1.804 40.119 42.059 -0.228 0.000 0.956 43 L HN 0.796 nan 8.230 nan 0.000 0.455 44 G N -1.177 107.384 108.800 -0.398 0.000 2.574 44 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.301 44 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.301 44 G C -0.045 174.541 174.900 -0.523 0.000 1.166 44 G CA 0.344 45.109 45.100 -0.559 0.000 0.971 44 G HN 0.239 nan 8.290 nan 0.000 0.542 45 L N 0.717 121.899 121.223 -0.067 0.000 2.335 45 L HA 0.984 5.323 4.340 -0.000 0.000 0.268 45 L C 0.635 177.531 176.870 0.044 0.000 1.016 45 L CA -0.637 54.271 54.840 0.115 0.000 0.805 45 L CB 1.594 43.752 42.059 0.165 0.000 1.311 45 L HN 0.823 nan 8.230 nan 0.000 0.456 46 R N 1.080 121.641 120.500 0.101 0.000 3.971 46 R HA 0.198 4.538 4.340 -0.000 0.000 0.243 46 R C -1.357 174.985 176.300 0.070 0.000 1.054 46 R CA -0.741 55.361 56.100 0.003 0.000 1.243 46 R CB 1.281 31.445 30.300 -0.227 0.000 1.244 46 R HN 0.653 nan 8.270 nan 0.000 0.547 47 R N 2.506 123.013 120.500 0.012 0.000 2.643 47 R HA 0.344 4.684 4.340 -0.000 0.000 0.270 47 R C 0.260 176.562 176.300 0.002 0.000 1.061 47 R CA -0.011 56.098 56.100 0.015 0.000 1.107 47 R CB 0.539 30.837 30.300 -0.004 0.000 0.999 47 R HN 0.317 nan 8.270 nan 0.000 0.460 48 L N 0.706 121.922 121.223 -0.011 0.000 2.365 48 L HA 0.387 4.727 4.340 -0.000 0.000 0.267 48 L C 1.049 177.852 176.870 -0.112 0.000 1.033 48 L CA -0.442 54.347 54.840 -0.085 0.000 0.802 48 L CB 1.362 43.333 42.059 -0.147 0.000 1.267 48 L HN 0.718 nan 8.230 nan 0.000 0.457 49 A N 0.808 123.507 122.820 -0.202 0.000 2.275 49 A HA 0.196 4.516 4.320 -0.000 0.000 0.212 49 A C -0.223 177.397 177.584 0.061 0.000 1.201 49 A CA 0.385 52.385 52.037 -0.062 0.000 0.843 49 A CB -0.347 18.654 19.000 0.002 0.000 0.873 49 A HN 0.665 nan 8.150 nan 0.000 0.492 50 Y N -3.508 116.814 120.300 0.037 0.000 2.409 50 Y HA 0.534 5.084 4.550 -0.000 0.000 0.321 50 Y C -3.242 172.676 175.900 0.031 0.000 1.209 50 Y CA -2.636 55.481 58.100 0.029 0.000 1.086 50 Y CB 0.227 38.701 38.460 0.024 0.000 1.320 50 Y HN -0.060 nan 8.280 nan 0.000 0.440 51 P HA 0.175 nan 4.420 nan 0.000 0.262 51 P C -0.533 176.886 177.300 0.199 0.000 1.182 51 P CA 0.563 63.747 63.100 0.140 0.000 0.761 51 P CB 1.378 33.137 31.700 0.098 0.000 0.795 52 I N 1.623 122.264 120.570 0.119 0.000 2.436 52 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 52 I C 0.616 176.770 176.117 0.061 0.000 1.010 52 I CA -1.020 60.349 61.300 0.116 0.000 1.098 52 I CB 1.678 39.723 38.000 0.075 0.000 1.266 52 I HN 0.487 nan 8.210 nan 0.000 0.434 53 A N 5.498 128.350 122.820 0.053 0.000 2.745 53 A HA -0.257 4.063 4.320 -0.000 0.000 0.296 53 A C 1.308 178.911 177.584 0.032 0.000 1.500 53 A CA 1.383 53.439 52.037 0.032 0.000 0.766 53 A CB -1.336 17.676 19.000 0.020 0.000 1.030 53 A HN 0.918 nan 8.150 nan 0.000 0.489 54 K N -1.480 118.945 120.400 0.041 0.000 8.679 54 K HA -0.239 4.081 4.320 -0.000 0.000 0.496 54 K C 0.221 176.845 176.600 0.040 0.000 0.364 54 K CA 1.676 57.986 56.287 0.038 0.000 1.960 54 K CB -2.031 30.485 32.500 0.026 0.000 0.676 54 K HN 1.076 nan 8.250 nan 0.000 0.974 55 D N 3.472 123.892 120.400 0.032 0.000 2.601 55 D HA -0.055 4.585 4.640 -0.000 0.000 0.229 55 D C -1.266 175.054 176.300 0.034 0.000 1.140 55 D CA -0.111 53.908 54.000 0.030 0.000 0.862 55 D CB 0.789 41.605 40.800 0.027 0.000 1.192 55 D HN 0.161 nan 8.370 nan 0.000 0.480 56 P HA 0.026 nan 4.420 nan 0.000 0.251 56 P C -0.198 177.115 177.300 0.023 0.000 1.223 56 P CA 0.525 63.641 63.100 0.026 0.000 0.796 56 P CB 0.683 32.399 31.700 0.027 0.000 1.068 57 Q N -0.712 119.110 119.800 0.037 0.000 2.552 57 Q HA 0.750 5.090 4.340 -0.000 0.000 0.289 57 Q C -0.372 175.674 176.000 0.077 0.000 1.097 57 Q CA -1.033 54.808 55.803 0.063 0.000 0.812 57 Q CB 2.354 31.133 28.738 0.068 0.000 1.460 57 Q HN -0.055 nan 8.270 nan 0.000 0.452 58 G N 0.080 108.963 108.800 0.139 0.000 2.691 58 G HA2 0.290 4.250 3.960 -0.000 0.000 0.298 58 G HA3 0.290 4.250 3.960 -0.000 0.000 0.298 58 G C -2.372 172.657 174.900 0.215 0.000 1.471 58 G CA -0.586 44.581 45.100 0.111 0.000 0.912 58 G HN 0.386 nan 8.290 nan 0.000 0.553 59 Y N 1.314 121.627 120.300 0.022 0.000 2.359 59 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 59 Y C -0.359 175.546 175.900 0.009 0.000 1.058 59 Y CA -0.256 57.899 58.100 0.093 0.000 1.244 59 Y CB 0.500 38.990 38.460 0.051 0.000 1.187 59 Y HN 0.359 nan 8.280 nan 0.000 0.510 60 F N 4.878 124.670 119.950 -0.264 0.000 2.450 60 F HA 0.639 5.166 4.527 -0.000 0.000 0.328 60 F C -0.694 175.041 175.800 -0.108 0.000 1.068 60 F CA -0.607 57.321 58.000 -0.121 0.000 1.007 60 F CB 1.104 40.038 39.000 -0.109 0.000 1.251 60 F HN 0.267 nan 8.300 nan 0.000 0.492 61 L N -0.059 121.321 121.223 0.261 0.000 2.357 61 L HA 0.634 4.974 4.340 -0.000 0.000 0.244 61 L C -1.901 175.248 176.870 0.464 0.000 1.115 61 L CA -0.844 54.174 54.840 0.297 0.000 0.919 61 L CB 2.186 44.509 42.059 0.439 0.000 1.532 61 L HN 0.699 nan 8.230 nan 0.000 0.416 62 W N 0.272 121.681 121.300 0.180 0.000 4.198 62 W HA 0.416 5.076 4.660 0.000 0.000 0.255 62 W C -2.225 174.386 176.519 0.154 0.000 1.304 62 W CA -0.610 56.865 57.345 0.216 0.000 1.276 62 W CB 0.559 30.069 29.460 0.083 0.000 1.190 62 W HN 0.295 nan 8.180 nan 0.000 0.554 63 Y N 4.967 125.019 120.300 -0.413 0.000 2.563 63 Y HA 0.159 4.709 4.550 -0.000 0.000 0.351 63 Y C 0.362 175.927 175.900 -0.559 0.000 1.087 63 Y CA -1.081 56.828 58.100 -0.319 0.000 1.272 63 Y CB 1.429 39.808 38.460 -0.136 0.000 1.095 63 Y HN 0.397 nan 8.280 nan 0.000 0.620 64 Q N 3.451 122.842 119.800 -0.682 0.000 2.282 64 Q HA 0.265 4.605 4.340 -0.000 0.000 0.276 64 Q C -0.664 175.254 176.000 -0.137 0.000 1.198 64 Q CA -0.146 55.382 55.803 -0.459 0.000 0.943 64 Q CB 0.305 28.900 28.738 -0.239 0.000 1.275 64 Q HN 0.522 nan 8.270 nan 0.000 0.424 65 V N 0.678 120.541 119.914 -0.085 0.000 3.103 65 V HA 0.647 4.767 4.120 -0.000 0.000 0.318 65 V C -0.661 175.426 176.094 -0.011 0.000 1.114 65 V CA -1.073 61.224 62.300 -0.005 0.000 1.020 65 V CB 1.926 33.766 31.823 0.029 0.000 1.085 65 V HN 0.821 nan 8.190 nan 0.000 0.446 66 E N 2.376 122.575 120.200 -0.002 0.000 2.207 66 E HA 0.774 5.124 4.350 -0.000 0.000 0.270 66 E C -0.916 175.695 176.600 0.018 0.000 0.927 66 E CA -0.906 55.472 56.400 -0.036 0.000 0.799 66 E CB 1.919 31.599 29.700 -0.034 0.000 1.172 66 E HN 0.975 nan 8.360 nan 0.000 0.404 67 M N 2.845 122.453 119.600 0.014 0.000 2.605 67 M HA 0.456 4.936 4.480 -0.000 0.000 0.281 67 M C -2.961 173.403 176.300 0.107 0.000 1.166 67 M CA -1.747 53.614 55.300 0.102 0.000 0.875 67 M CB 2.637 35.359 32.600 0.203 0.000 1.732 67 M HN 0.125 nan 8.290 nan 0.000 0.504 68 P HA 0.074 nan 4.420 nan 0.000 0.271 68 P C 0.084 177.476 177.300 0.154 0.000 1.226 68 P CA 0.260 63.416 63.100 0.094 0.000 0.765 68 P CB 0.580 32.326 31.700 0.076 0.000 0.835 69 E N 6.037 126.328 120.200 0.153 0.000 1.939 69 E HA -0.313 4.037 4.350 -0.000 0.000 0.227 69 E C 1.125 177.797 176.600 0.119 0.000 0.964 69 E CA 2.139 58.660 56.400 0.201 0.000 0.881 69 E CB -1.882 27.899 29.700 0.135 0.000 0.810 69 E HN 0.613 nan 8.360 nan 0.000 0.571 70 D N 1.174 121.619 120.400 0.075 0.000 4.765 70 D HA -0.299 4.341 4.640 -0.000 0.000 0.194 70 D C 1.604 177.925 176.300 0.035 0.000 1.446 70 D CA 2.062 56.089 54.000 0.045 0.000 0.948 70 D CB -0.441 40.385 40.800 0.043 0.000 0.836 70 D HN 0.396 nan 8.370 nan 0.000 0.583 71 R N 0.063 120.594 120.500 0.052 0.000 2.225 71 R HA 0.141 4.481 4.340 -0.000 0.000 0.194 71 R C 2.624 178.877 176.300 -0.079 0.000 0.957 71 R CA 0.553 56.686 56.100 0.055 0.000 1.042 71 R CB -0.590 29.821 30.300 0.185 0.000 1.004 71 R HN 0.188 nan 8.270 nan 0.000 0.509 72 V N 3.025 122.880 119.914 -0.099 0.000 2.236 72 V HA -0.377 3.743 4.120 -0.000 0.000 0.255 72 V C 1.968 177.887 176.094 -0.291 0.000 1.068 72 V CA 2.406 64.555 62.300 -0.251 0.000 1.044 72 V CB -0.562 31.003 31.823 -0.430 0.000 0.653 72 V HN 0.356 nan 8.190 nan 0.000 0.448 73 N N -0.168 118.401 118.700 -0.218 0.000 2.322 73 N HA -0.191 4.549 4.740 -0.000 0.000 0.189 73 N C 1.360 176.755 175.510 -0.192 0.000 1.012 73 N CA 2.140 55.081 53.050 -0.183 0.000 0.880 73 N CB -0.351 38.068 38.487 -0.115 0.000 0.967 73 N HN 0.733 nan 8.380 nan 0.000 0.439 74 D N 0.017 120.272 120.400 -0.242 0.000 2.320 74 D HA 0.005 4.644 4.640 -0.000 0.000 0.228 74 D C 2.023 178.048 176.300 -0.459 0.000 0.978 74 D CA 0.027 53.860 54.000 -0.278 0.000 0.905 74 D CB -0.469 40.210 40.800 -0.202 0.000 1.051 74 D HN 0.100 nan 8.370 nan 0.000 0.471 75 L N 0.923 121.664 121.223 -0.804 0.000 2.054 75 L HA -0.358 3.981 4.340 -0.000 0.000 0.220 75 L C 2.105 178.739 176.870 -0.393 0.000 1.081 75 L CA 2.049 56.413 54.840 -0.792 0.000 0.780 75 L CB -0.312 41.380 42.059 -0.611 0.000 0.893 75 L HN 0.057 nan 8.230 nan 0.000 0.438 76 A N 0.813 123.441 122.820 -0.320 0.000 1.869 76 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 76 A C 2.211 179.695 177.584 -0.167 0.000 1.203 76 A CA 2.698 54.604 52.037 -0.219 0.000 0.638 76 A CB -0.840 18.042 19.000 -0.197 0.000 0.831 76 A HN 0.759 nan 8.150 nan 0.000 0.450 77 R N -0.606 119.799 120.500 -0.158 0.000 2.073 77 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 77 R C 1.905 178.150 176.300 -0.091 0.000 1.134 77 R CA 1.869 57.906 56.100 -0.104 0.000 0.952 77 R CB -0.609 29.641 30.300 -0.084 0.000 0.850 77 R HN 0.392 nan 8.270 nan 0.000 0.433 78 E N 1.111 121.240 120.200 -0.117 0.000 2.147 78 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 78 E C 1.918 178.483 176.600 -0.058 0.000 1.005 78 E CA 1.784 58.145 56.400 -0.066 0.000 0.810 78 E CB -0.187 29.464 29.700 -0.083 0.000 0.736 78 E HN 0.529 nan 8.360 nan 0.000 0.460 79 L N -0.561 120.605 121.223 -0.095 0.000 2.179 79 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 79 L C 2.356 179.191 176.870 -0.058 0.000 1.096 79 L CA 0.945 55.737 54.840 -0.080 0.000 0.779 79 L CB -0.342 41.650 42.059 -0.111 0.000 0.922 79 L HN 0.040 nan 8.230 nan 0.000 0.443 80 R N 0.608 121.072 120.500 -0.060 0.000 2.280 80 R HA -0.007 4.332 4.340 -0.000 0.000 0.207 80 R C 1.882 178.164 176.300 -0.030 0.000 1.043 80 R CA 0.774 56.848 56.100 -0.044 0.000 1.006 80 R CB -0.277 29.995 30.300 -0.047 0.000 0.885 80 R HN 0.437 nan 8.270 nan 0.000 0.467 81 I N 0.211 120.765 120.570 -0.027 0.000 3.444 81 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 81 I C 0.362 176.473 176.117 -0.012 0.000 1.302 81 I CA 0.422 61.712 61.300 -0.016 0.000 1.368 81 I CB -0.202 37.793 38.000 -0.009 0.000 1.048 81 I HN -0.136 nan 8.210 nan 0.000 0.487 82 R N 1.744 122.236 120.500 -0.013 0.000 2.295 82 R HA 0.174 4.514 4.340 -0.000 0.000 0.324 82 R C -0.119 176.175 176.300 -0.010 0.000 0.968 82 R CA -0.567 55.527 56.100 -0.009 0.000 0.837 82 R CB 0.810 31.105 30.300 -0.008 0.000 1.133 82 R HN -0.002 nan 8.270 nan 0.000 0.450 83 D N 1.343 121.738 120.400 -0.008 0.000 2.404 83 D HA -0.073 4.567 4.640 -0.000 0.000 0.256 83 D C 0.440 176.735 176.300 -0.007 0.000 1.189 83 D CA 0.751 54.746 54.000 -0.007 0.000 0.965 83 D CB 0.206 41.003 40.800 -0.005 0.000 0.901 83 D HN 0.349 nan 8.370 nan 0.000 0.517 84 N N -1.079 117.616 118.700 -0.009 0.000 2.266 84 N HA 0.009 4.749 4.740 -0.000 0.000 0.217 84 N C -0.048 175.457 175.510 -0.009 0.000 1.211 84 N CA 0.013 53.057 53.050 -0.009 0.000 0.881 84 N CB 1.425 39.906 38.487 -0.010 0.000 1.153 84 N HN -0.047 nan 8.380 nan 0.000 0.489 85 V N 3.293 123.200 119.914 -0.012 0.000 2.287 85 V HA 0.165 4.285 4.120 -0.000 0.000 0.246 85 V C 1.086 177.165 176.094 -0.025 0.000 1.165 85 V CA 0.140 62.430 62.300 -0.017 0.000 1.088 85 V CB -0.285 31.525 31.823 -0.021 0.000 1.242 85 V HN 0.046 nan 8.190 nan 0.000 0.497 86 R N 3.486 123.968 120.500 -0.030 0.000 2.404 86 R HA 0.290 4.630 4.340 -0.000 0.000 0.236 86 R C 0.183 176.460 176.300 -0.038 0.000 1.044 86 R CA -0.052 56.031 56.100 -0.029 0.000 1.133 86 R CB 0.067 30.352 30.300 -0.025 0.000 1.142 86 R HN 0.425 nan 8.270 nan 0.000 0.512 87 R N -0.933 119.538 120.500 -0.048 0.000 3.231 87 R HA 0.225 4.564 4.340 -0.000 0.000 0.279 87 R C -1.971 174.299 176.300 -0.050 0.000 0.990 87 R CA -0.563 55.509 56.100 -0.047 0.000 0.879 87 R CB 1.551 31.805 30.300 -0.076 0.000 1.289 87 R HN -0.101 nan 8.270 nan 0.000 0.529 88 V N 2.519 122.410 119.914 -0.038 0.000 2.766 88 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 88 V C -0.729 175.343 176.094 -0.037 0.000 1.237 88 V CA -0.471 61.802 62.300 -0.045 0.000 0.934 88 V CB 1.888 33.670 31.823 -0.068 0.000 1.068 88 V HN 0.718 nan 8.190 nan 0.000 0.451 89 M N 6.018 125.608 119.600 -0.017 0.000 1.960 89 M HA 0.484 4.964 4.480 -0.000 0.000 0.271 89 M C -1.299 174.990 176.300 -0.019 0.000 0.862 89 M CA -0.444 54.852 55.300 -0.007 0.000 0.854 89 M CB 1.291 33.912 32.600 0.035 0.000 1.575 89 M HN 0.426 nan 8.290 nan 0.000 0.375 90 V N 5.021 124.891 119.914 -0.074 0.000 2.397 90 V HA 0.163 4.283 4.120 -0.000 0.000 0.262 90 V C 0.315 176.362 176.094 -0.078 0.000 1.047 90 V CA -0.167 62.066 62.300 -0.113 0.000 1.003 90 V CB 0.499 32.191 31.823 -0.217 0.000 1.037 90 V HN 0.570 nan 8.190 nan 0.000 0.480 91 V N 4.878 124.786 119.914 -0.010 0.000 3.109 91 V HA 0.391 4.511 4.120 -0.000 0.000 0.317 91 V C 0.250 176.416 176.094 0.120 0.000 1.074 91 V CA -1.015 61.313 62.300 0.047 0.000 1.033 91 V CB 1.980 33.855 31.823 0.088 0.000 1.111 91 V HN 0.820 nan 8.190 nan 0.000 0.458 92 K N 1.289 121.782 120.400 0.156 0.000 2.253 92 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 92 K C -0.109 176.575 176.600 0.141 0.000 1.053 92 K CA -0.173 56.263 56.287 0.247 0.000 0.892 92 K CB 0.764 33.391 32.500 0.211 0.000 1.102 92 K HN 0.771 nan 8.250 nan 0.000 0.469 93 S N 3.245 119.008 115.700 0.104 0.000 2.593 93 S HA -0.057 4.413 4.470 -0.000 0.000 0.300 93 S C -0.053 174.582 174.600 0.058 0.000 1.267 93 S CA 0.125 58.363 58.200 0.062 0.000 1.065 93 S CB 0.515 63.716 63.200 0.002 0.000 0.807 93 S HN 0.593 nan 8.310 nan 0.000 0.499 94 Q N 1.498 121.348 119.800 0.083 0.000 3.226 94 Q HA 0.492 4.832 4.340 -0.000 0.000 0.276 94 Q C -0.886 175.161 176.000 0.077 0.000 1.029 94 Q CA -0.899 54.950 55.803 0.076 0.000 0.854 94 Q CB 1.063 29.855 28.738 0.090 0.000 1.567 94 Q HN 0.626 nan 8.270 nan 0.000 0.481 95 E N 1.205 121.453 120.200 0.079 0.000 2.255 95 E HA 0.320 4.670 4.350 -0.000 0.000 0.256 95 E C -2.530 174.130 176.600 0.100 0.000 0.887 95 E CA -1.719 54.726 56.400 0.075 0.000 0.782 95 E CB 1.333 31.063 29.700 0.051 0.000 1.214 95 E HN 0.268 nan 8.360 nan 0.000 0.417 96 P HA -0.160 nan 4.420 nan 0.000 0.257 96 P C -1.244 176.171 177.300 0.190 0.000 1.144 96 P CA 0.658 63.831 63.100 0.123 0.000 0.761 96 P CB 0.067 31.819 31.700 0.087 0.000 0.734 97 F N 4.765 124.726 119.950 0.019 0.000 2.308 97 F HA 0.317 4.844 4.527 -0.000 0.000 0.370 97 F C -0.614 175.192 175.800 0.010 0.000 1.100 97 F CA -1.674 56.334 58.000 0.014 0.000 1.108 97 F CB 0.497 39.506 39.000 0.015 0.000 1.293 97 F HN 0.014 nan 8.300 nan 0.000 0.478 98 L N 6.473 127.977 121.223 0.468 0.000 2.361 98 L HA 0.344 4.684 4.340 -0.000 0.000 0.278 98 L C 0.525 177.566 176.870 0.284 0.000 1.113 98 L CA 0.162 55.147 54.840 0.242 0.000 0.849 98 L CB 0.579 42.725 42.059 0.146 0.000 1.155 98 L HN 0.609 nan 8.230 nan 0.000 0.452 99 A N 3.664 126.507 122.820 0.037 0.000 2.304 99 A HA 0.467 4.787 4.320 -0.000 0.000 0.301 99 A C 0.480 178.087 177.584 0.038 0.000 1.132 99 A CA -0.399 51.631 52.037 -0.012 0.000 0.819 99 A CB 0.062 18.949 19.000 -0.188 0.000 1.094 99 A HN 0.911 nan 8.150 nan 0.000 0.492 100 N N -0.283 118.453 118.700 0.060 0.000 2.531 100 N HA -0.094 4.646 4.740 -0.000 0.000 0.279 100 N C 0.340 175.880 175.510 0.051 0.000 1.267 100 N CA -0.070 53.006 53.050 0.042 0.000 0.663 100 N CB -0.602 37.893 38.487 0.014 0.000 0.886 100 N HN 1.400 nan 8.380 nan 0.000 0.544 101 A N 0.000 122.857 122.820 0.062 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.068 52.037 0.051 0.000 0.836 101 A CB 0.000 19.025 19.000 0.042 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486