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 1tuw_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYRALMVLRM DPADAEHVAA AFAEHDTTEL PLEIGVRRRV LFRFHDLYMH DATA SEQUENCE LIEADDDIME RLYQARSHPL FQEVNERVGQ YLTPYAQDWE ELKDSKAEVF DATA SEQUENCE YSWTAP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.054 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 Y N 2.203 122.482 120.300 -0.036 0.000 2.336 3 Y HA 0.697 5.247 4.550 0.000 0.000 0.335 3 Y C 0.265 176.146 175.900 -0.031 0.000 1.046 3 Y CA -0.251 57.830 58.100 -0.033 0.000 1.198 3 Y CB 0.399 38.839 38.460 -0.033 0.000 1.182 3 Y HN 0.270 nan 8.280 nan 0.000 0.502 4 R N 3.927 123.755 120.500 -1.120 0.000 2.532 4 R HA 0.814 5.154 4.340 0.000 0.000 0.297 4 R C -1.502 174.362 176.300 -0.727 0.000 0.984 4 R CA -0.731 54.965 56.100 -0.674 0.000 0.884 4 R CB 1.661 31.758 30.300 -0.338 0.000 1.182 4 R HN 0.724 nan 8.270 nan 0.000 0.442 5 A N 2.897 125.456 122.820 -0.434 0.000 2.435 5 A HA 0.747 5.067 4.320 0.000 0.000 0.304 5 A C -1.806 175.690 177.584 -0.146 0.000 1.064 5 A CA -0.605 51.285 52.037 -0.245 0.000 0.727 5 A CB 1.599 20.539 19.000 -0.101 0.000 1.284 5 A HN 0.517 nan 8.150 nan 0.000 0.415 6 L N 1.957 123.128 121.223 -0.086 0.000 2.376 6 L HA 0.722 5.062 4.340 0.000 0.000 0.275 6 L C -0.799 176.065 176.870 -0.011 0.000 0.987 6 L CA -0.133 54.672 54.840 -0.058 0.000 0.828 6 L CB 1.298 43.318 42.059 -0.064 0.000 1.249 6 L HN 0.790 nan 8.230 nan 0.000 0.409 7 M N 4.853 124.456 119.600 0.006 0.000 2.404 7 M HA 0.652 5.132 4.480 0.000 0.000 0.338 7 M C -1.121 175.250 176.300 0.117 0.000 1.150 7 M CA -0.889 54.471 55.300 0.100 0.000 1.016 7 M CB 2.137 34.833 32.600 0.160 0.000 1.672 7 M HN 0.293 nan 8.290 nan 0.000 0.448 8 V N 4.177 124.182 119.914 0.152 0.000 2.531 8 V HA 0.639 4.759 4.120 0.000 0.000 0.301 8 V C -0.659 175.592 176.094 0.261 0.000 1.034 8 V CA -0.613 61.773 62.300 0.144 0.000 0.865 8 V CB 1.858 33.672 31.823 -0.015 0.000 0.995 8 V HN 0.711 nan 8.190 nan 0.000 0.424 9 L N 3.581 125.036 121.223 0.387 0.000 2.301 9 L HA 0.675 5.015 4.340 0.000 0.000 0.249 9 L C -0.103 176.969 176.870 0.338 0.000 1.069 9 L CA -0.675 54.369 54.840 0.341 0.000 0.865 9 L CB 2.018 44.247 42.059 0.283 0.000 1.467 9 L HN 0.460 nan 8.230 nan 0.000 0.419 10 R N 0.854 121.496 120.500 0.236 0.000 2.428 10 R HA 0.778 5.118 4.340 0.000 0.000 0.294 10 R C -1.067 175.315 176.300 0.137 0.000 1.000 10 R CA -0.474 55.749 56.100 0.204 0.000 0.960 10 R CB 1.621 32.003 30.300 0.137 0.000 1.076 10 R HN 0.549 nan 8.270 nan 0.000 0.475 11 M N 1.482 121.173 119.600 0.152 0.000 2.470 11 M HA 0.181 4.661 4.480 0.000 0.000 0.285 11 M C -1.743 174.619 176.300 0.104 0.000 1.213 11 M CA -0.825 54.543 55.300 0.113 0.000 0.901 11 M CB 2.368 35.053 32.600 0.142 0.000 1.718 11 M HN 0.460 nan 8.290 nan 0.000 0.469 12 D N 5.010 125.461 120.400 0.086 0.000 2.343 12 D HA 0.223 4.863 4.640 0.000 0.000 0.255 12 D C -1.802 174.531 176.300 0.055 0.000 1.187 12 D CA -1.616 52.425 54.000 0.068 0.000 0.875 12 D CB 1.460 42.301 40.800 0.070 0.000 1.136 12 D HN 0.288 nan 8.370 nan 0.000 0.469 13 P HA -0.206 nan 4.420 nan 0.000 0.217 13 P C 0.928 178.228 177.300 -0.000 0.000 1.151 13 P CA 1.594 64.706 63.100 0.020 0.000 0.849 13 P CB 0.052 31.745 31.700 -0.010 0.000 0.787 14 A N -0.441 122.381 122.820 0.003 0.000 2.070 14 A HA -0.164 4.156 4.320 0.000 0.000 0.220 14 A C 1.746 179.312 177.584 -0.029 0.000 1.159 14 A CA 1.636 53.667 52.037 -0.010 0.000 0.656 14 A CB -1.072 17.936 19.000 0.014 0.000 0.800 14 A HN 0.087 nan 8.150 nan 0.000 0.453 15 D N -0.331 120.065 120.400 -0.007 0.000 2.340 15 D HA 0.250 4.890 4.640 0.000 0.000 0.220 15 D C 1.935 178.132 176.300 -0.172 0.000 1.039 15 D CA 0.780 54.751 54.000 -0.048 0.000 0.866 15 D CB 0.017 40.799 40.800 -0.030 0.000 0.913 15 D HN 0.414 nan 8.370 nan 0.000 0.523 16 A N 1.671 124.425 122.820 -0.110 0.000 1.892 16 A HA -0.262 4.059 4.320 0.000 0.000 0.218 16 A C 2.093 179.583 177.584 -0.157 0.000 1.188 16 A CA 1.854 53.842 52.037 -0.082 0.000 0.631 16 A CB -0.585 18.399 19.000 -0.026 0.000 0.822 16 A HN 0.437 nan 8.150 nan 0.000 0.447 17 E N -1.180 118.854 120.200 -0.277 0.000 2.160 17 E HA -0.280 4.070 4.350 0.000 0.000 0.195 17 E C 1.714 178.116 176.600 -0.331 0.000 0.991 17 E CA 1.434 57.649 56.400 -0.309 0.000 0.810 17 E CB -0.639 28.850 29.700 -0.352 0.000 0.742 17 E HN 0.754 nan 8.360 nan 0.000 0.466 18 H N 0.759 119.693 119.070 -0.227 0.000 2.333 18 H HA -0.012 4.545 4.556 0.000 0.000 0.302 18 H C 2.496 177.708 175.328 -0.193 0.000 1.075 18 H CA 1.403 57.281 56.048 -0.285 0.000 1.348 18 H CB -0.325 28.971 29.762 -0.775 0.000 1.393 18 H HN 0.078 nan 8.280 nan 0.000 0.509 19 V N 1.540 121.389 119.914 -0.108 0.000 2.252 19 V HA -0.298 3.822 4.120 0.000 0.000 0.249 19 V C 2.870 179.074 176.094 0.183 0.000 1.056 19 V CA 1.933 64.270 62.300 0.062 0.000 1.022 19 V CB -1.158 30.715 31.823 0.084 0.000 0.641 19 V HN 0.488 nan 8.190 nan 0.000 0.445 20 A N -0.205 122.678 122.820 0.105 0.000 1.940 20 A HA -0.169 4.151 4.320 0.000 0.000 0.219 20 A C 2.403 180.066 177.584 0.132 0.000 1.176 20 A CA 2.319 54.428 52.037 0.120 0.000 0.631 20 A CB -0.815 18.198 19.000 0.022 0.000 0.814 20 A HN 0.628 nan 8.150 nan 0.000 0.446 21 A N -0.247 122.618 122.820 0.075 0.000 1.933 21 A HA 0.178 4.498 4.320 0.000 0.000 0.218 21 A C 2.499 180.139 177.584 0.094 0.000 1.175 21 A CA 2.000 54.083 52.037 0.075 0.000 0.628 21 A CB -0.978 18.056 19.000 0.056 0.000 0.814 21 A HN 1.072 nan 8.150 nan 0.000 0.444 22 A N -1.165 121.706 122.820 0.085 0.000 1.902 22 A HA -0.044 4.276 4.320 0.000 0.000 0.217 22 A C 1.993 179.558 177.584 -0.032 0.000 1.181 22 A CA 1.547 53.586 52.037 0.004 0.000 0.623 22 A CB -0.732 18.241 19.000 -0.044 0.000 0.818 22 A HN 0.490 nan 8.150 nan 0.000 0.443 23 F N -0.078 119.913 119.950 0.069 0.000 2.206 23 F HA 0.002 4.529 4.527 0.001 0.000 0.298 23 F C 2.773 178.643 175.800 0.118 0.000 1.090 23 F CA 0.802 58.858 58.000 0.093 0.000 1.323 23 F CB -0.271 38.754 39.000 0.041 0.000 1.028 23 F HN 0.265 nan 8.300 nan 0.000 0.492 24 A N -0.069 122.912 122.820 0.269 0.000 1.903 24 A HA -0.283 4.037 4.320 0.000 0.000 0.219 24 A C 2.121 179.787 177.584 0.137 0.000 1.191 24 A CA 2.225 54.361 52.037 0.164 0.000 0.638 24 A CB -0.856 18.208 19.000 0.106 0.000 0.823 24 A HN 0.437 nan 8.150 nan 0.000 0.451 25 E N -1.797 118.477 120.200 0.124 0.000 2.047 25 E HA -0.204 4.146 4.350 0.000 0.000 0.191 25 E C 2.092 178.762 176.600 0.116 0.000 0.987 25 E CA 0.927 57.383 56.400 0.093 0.000 0.799 25 E CB -0.290 29.453 29.700 0.073 0.000 0.752 25 E HN 0.830 nan 8.360 nan 0.000 0.449 26 H N 0.679 119.774 119.070 0.041 0.000 2.387 26 H HA -0.111 4.446 4.556 0.000 0.000 0.299 26 H C 0.936 176.321 175.328 0.095 0.000 1.090 26 H CA 1.368 57.444 56.048 0.046 0.000 1.332 26 H CB 0.268 30.051 29.762 0.034 0.000 1.386 26 H HN 0.104 nan 8.280 nan 0.000 0.516 27 D N -0.009 120.526 120.400 0.224 0.000 2.378 27 D HA -0.084 4.556 4.640 0.000 0.000 0.227 27 D C 2.037 178.364 176.300 0.045 0.000 1.012 27 D CA 1.088 55.175 54.000 0.146 0.000 0.905 27 D CB -0.117 40.806 40.800 0.206 0.000 0.895 27 D HN 0.591 nan 8.370 nan 0.000 0.532 28 T N -2.339 112.226 114.554 0.019 0.000 3.035 28 T HA -0.043 4.307 4.350 0.000 0.000 0.259 28 T C 1.314 175.993 174.700 -0.035 0.000 1.078 28 T CA 0.539 62.639 62.100 0.001 0.000 1.132 28 T CB -0.181 68.692 68.868 0.007 0.000 0.900 28 T HN 0.119 nan 8.240 nan 0.000 0.480 29 T N 0.182 114.684 114.554 -0.088 0.000 2.788 29 T HA 0.300 4.651 4.350 0.000 0.000 0.287 29 T C 0.702 175.331 174.700 -0.118 0.000 1.007 29 T CA -0.568 61.460 62.100 -0.121 0.000 1.005 29 T CB 0.999 69.748 68.868 -0.198 0.000 1.012 29 T HN 0.342 nan 8.240 nan 0.000 0.530 30 E N 0.181 120.325 120.200 -0.093 0.000 2.489 30 E HA 0.130 4.480 4.350 0.000 0.000 0.193 30 E C 1.832 178.403 176.600 -0.049 0.000 1.057 30 E CA -0.061 56.308 56.400 -0.053 0.000 0.866 30 E CB -0.335 29.348 29.700 -0.028 0.000 0.916 30 E HN 0.582 nan 8.360 nan 0.000 0.500 31 L N 1.202 122.347 121.223 -0.129 0.000 2.081 31 L HA -0.185 4.155 4.340 0.000 0.000 0.212 31 L C -0.605 176.348 176.870 0.140 0.000 1.080 31 L CA 1.480 56.266 54.840 -0.089 0.000 0.754 31 L CB -1.508 40.331 42.059 -0.367 0.000 0.893 31 L HN 0.165 nan 8.230 nan 0.000 0.433 32 P HA -0.032 nan 4.420 nan 0.000 0.221 32 P C 1.901 179.287 177.300 0.142 0.000 1.155 32 P CA 1.319 64.550 63.100 0.219 0.000 0.812 32 P CB -0.033 31.810 31.700 0.239 0.000 0.801 33 L N -0.024 121.247 121.223 0.080 0.000 2.456 33 L HA -0.048 4.292 4.340 0.000 0.000 0.224 33 L C 2.284 179.188 176.870 0.058 0.000 1.148 33 L CA 1.854 56.729 54.840 0.058 0.000 0.825 33 L CB -1.702 40.376 42.059 0.033 0.000 0.937 33 L HN -0.023 nan 8.230 nan 0.000 0.450 34 E N -0.251 119.995 120.200 0.078 0.000 2.024 34 E HA -0.045 4.305 4.350 0.000 0.000 0.190 34 E C 2.280 178.933 176.600 0.088 0.000 0.974 34 E CA 0.981 57.430 56.400 0.081 0.000 0.810 34 E CB 0.055 29.822 29.700 0.112 0.000 0.775 34 E HN 0.670 nan 8.360 nan 0.000 0.453 35 I N 0.294 120.945 120.570 0.135 0.000 2.530 35 I HA -0.171 3.999 4.170 0.000 0.000 0.257 35 I C 1.496 177.642 176.117 0.049 0.000 1.179 35 I CA 1.563 62.916 61.300 0.090 0.000 1.440 35 I CB -0.623 37.442 38.000 0.107 0.000 1.087 35 I HN 0.342 nan 8.210 nan 0.000 0.440 36 G N 0.519 109.357 108.800 0.063 0.000 2.148 36 G HA2 -0.198 3.762 3.960 0.000 0.000 0.203 36 G HA3 -0.198 3.762 3.960 0.000 0.000 0.203 36 G C 0.266 175.201 174.900 0.058 0.000 0.993 36 G CA 0.037 45.164 45.100 0.045 0.000 0.661 36 G HN 0.123 nan 8.290 nan 0.000 0.518 37 V N 0.387 120.350 119.914 0.082 0.000 2.529 37 V HA 0.517 4.637 4.120 0.000 0.000 0.292 37 V C 1.674 177.812 176.094 0.073 0.000 1.028 37 V CA 1.475 63.829 62.300 0.089 0.000 1.074 37 V CB 0.625 32.529 31.823 0.134 0.000 0.958 37 V HN 0.767 nan 8.190 nan 0.000 0.481 38 R N 4.208 124.742 120.500 0.057 0.000 2.225 38 R HA 0.393 4.733 4.340 0.000 0.000 0.194 38 R C 1.197 177.517 176.300 0.033 0.000 0.957 38 R CA 0.758 56.882 56.100 0.040 0.000 1.042 38 R CB 0.168 30.487 30.300 0.030 0.000 1.004 38 R HN 0.707 nan 8.270 nan 0.000 0.509 39 R N -0.556 119.964 120.500 0.033 0.000 2.604 39 R HA 0.477 4.818 4.340 0.000 0.000 0.270 39 R C -1.750 174.563 176.300 0.022 0.000 1.052 39 R CA -0.698 55.413 56.100 0.018 0.000 0.902 39 R CB 1.709 32.010 30.300 0.001 0.000 1.233 39 R HN 0.296 nan 8.270 nan 0.000 0.455 40 R N 3.366 123.867 120.500 0.002 0.000 2.575 40 R HA 0.579 4.920 4.340 0.000 0.000 0.293 40 R C -1.820 174.417 176.300 -0.105 0.000 0.983 40 R CA -0.571 55.522 56.100 -0.013 0.000 0.887 40 R CB 2.071 32.379 30.300 0.012 0.000 1.184 40 R HN 0.351 nan 8.270 nan 0.000 0.445 41 V N 5.798 125.635 119.914 -0.129 0.000 2.623 41 V HA 0.445 4.566 4.120 0.000 0.000 0.304 41 V C -0.471 175.399 176.094 -0.373 0.000 1.054 41 V CA -0.844 61.274 62.300 -0.302 0.000 0.882 41 V CB 1.978 33.575 31.823 -0.376 0.000 1.002 41 V HN 0.613 nan 8.190 nan 0.000 0.424 42 L N 4.670 125.599 121.223 -0.489 0.000 2.322 42 L HA 0.708 5.048 4.340 0.000 0.000 0.281 42 L C -1.034 175.568 176.870 -0.447 0.000 1.014 42 L CA -0.199 54.398 54.840 -0.405 0.000 0.815 42 L CB 1.439 43.314 42.059 -0.308 0.000 1.247 42 L HN 0.454 nan 8.230 nan 0.000 0.421 43 F N 1.360 121.219 119.950 -0.151 0.000 2.579 43 F HA 0.739 5.266 4.527 -0.000 0.000 0.324 43 F C 0.069 175.865 175.800 -0.006 0.000 1.058 43 F CA -0.849 57.114 58.000 -0.061 0.000 0.944 43 F CB 1.950 40.916 39.000 -0.056 0.000 1.245 43 F HN 0.422 nan 8.300 nan 0.000 0.477 44 R N 0.794 121.468 120.500 0.290 0.000 2.725 44 R HA 0.787 5.127 4.340 0.000 0.000 0.277 44 R C -2.258 174.235 176.300 0.322 0.000 0.987 44 R CA -0.742 55.512 56.100 0.257 0.000 0.901 44 R CB 2.223 32.631 30.300 0.181 0.000 1.207 44 R HN 0.585 nan 8.270 nan 0.000 0.463 45 F N 4.175 124.195 119.950 0.116 0.000 3.051 45 F HA 0.369 4.896 4.527 0.000 0.000 0.363 45 F C -0.031 175.889 175.800 0.200 0.000 1.257 45 F CA -0.077 57.996 58.000 0.122 0.000 1.126 45 F CB 0.491 39.569 39.000 0.130 0.000 1.476 45 F HN 0.869 nan 8.300 nan 0.000 0.576 46 H N 1.974 120.838 119.070 -0.343 0.000 1.452 46 H HA -0.243 4.313 4.556 0.000 0.000 0.090 46 H C 0.068 175.370 175.328 -0.044 0.000 0.630 46 H CA 1.952 57.848 56.048 -0.253 0.000 1.901 46 H CB -0.664 28.880 29.762 -0.363 0.000 2.257 46 H HN 0.655 nan 8.280 nan 0.000 0.961 47 D N 2.381 122.880 120.400 0.166 0.000 2.722 47 D HA 0.323 4.963 4.640 0.000 0.000 0.239 47 D C 0.283 176.711 176.300 0.213 0.000 1.249 47 D CA 0.068 54.157 54.000 0.149 0.000 0.830 47 D CB -0.485 40.389 40.800 0.123 0.000 1.025 47 D HN 0.194 nan 8.370 nan 0.000 0.486 48 L N 0.717 122.098 121.223 0.263 0.000 2.329 48 L HA 0.458 4.798 4.340 0.000 0.000 0.279 48 L C -0.909 176.159 176.870 0.330 0.000 1.014 48 L CA -1.528 53.495 54.840 0.305 0.000 0.814 48 L CB 1.685 43.932 42.059 0.314 0.000 1.257 48 L HN 0.036 nan 8.230 nan 0.000 0.424 49 Y N 3.313 123.719 120.300 0.177 0.000 2.377 49 Y HA 0.730 5.281 4.550 0.001 0.000 0.339 49 Y C -0.966 175.040 175.900 0.177 0.000 1.011 49 Y CA -1.014 57.189 58.100 0.171 0.000 1.093 49 Y CB 1.790 40.343 38.460 0.156 0.000 1.201 49 Y HN 0.524 nan 8.280 nan 0.000 0.455 50 M N 6.278 125.670 119.600 -0.347 0.000 2.267 50 M HA 0.243 4.723 4.480 0.000 0.000 0.289 50 M C -1.791 174.296 176.300 -0.355 0.000 1.043 50 M CA -0.529 54.607 55.300 -0.273 0.000 0.928 50 M CB 1.574 34.142 32.600 -0.054 0.000 1.613 50 M HN 0.697 nan 8.290 nan 0.000 0.450 51 H N 3.579 122.380 119.070 -0.448 0.000 2.595 51 H HA 0.607 5.163 4.556 0.000 0.000 0.313 51 H C -2.014 173.258 175.328 -0.094 0.000 1.023 51 H CA -1.020 54.843 56.048 -0.309 0.000 1.218 51 H CB 1.034 30.664 29.762 -0.220 0.000 1.403 51 H HN 0.667 nan 8.280 nan 0.000 0.477 52 L N 6.779 128.104 121.223 0.169 0.000 2.275 52 L HA 0.470 4.810 4.340 0.000 0.000 0.288 52 L C -1.058 175.830 176.870 0.030 0.000 1.046 52 L CA -0.186 54.699 54.840 0.075 0.000 0.805 52 L CB 0.316 42.478 42.059 0.173 0.000 1.193 52 L HN 0.635 nan 8.230 nan 0.000 0.426 53 I N 4.416 124.937 120.570 -0.081 0.000 2.433 53 I HA 0.576 4.746 4.170 0.000 0.000 0.292 53 I C 0.134 176.211 176.117 -0.067 0.000 1.001 53 I CA -0.256 61.005 61.300 -0.065 0.000 1.119 53 I CB 1.763 39.693 38.000 -0.116 0.000 1.289 53 I HN 0.730 nan 8.210 nan 0.000 0.438 54 E N 4.911 125.098 120.200 -0.023 0.000 2.171 54 E HA 0.873 5.223 4.350 0.000 0.000 0.271 54 E C -0.924 175.696 176.600 0.034 0.000 0.916 54 E CA -0.347 56.037 56.400 -0.026 0.000 0.774 54 E CB 2.095 31.780 29.700 -0.026 0.000 1.128 54 E HN 0.840 nan 8.360 nan 0.000 0.403 55 A N 1.060 123.929 122.820 0.081 0.000 2.566 55 A HA 0.714 5.035 4.320 0.000 0.000 0.291 55 A C -0.573 177.079 177.584 0.114 0.000 1.278 55 A CA 0.076 52.182 52.037 0.115 0.000 0.711 55 A CB 0.913 20.016 19.000 0.172 0.000 1.332 55 A HN 0.562 nan 8.150 nan 0.000 0.478 56 D N -0.652 119.800 120.400 0.086 0.000 2.433 56 D HA 0.436 5.076 4.640 0.000 0.000 0.211 56 D C 0.204 176.531 176.300 0.044 0.000 1.114 56 D CA 1.242 55.277 54.000 0.058 0.000 0.837 56 D CB 0.573 41.388 40.800 0.025 0.000 0.984 56 D HN 0.824 nan 8.370 nan 0.000 0.505 57 D N 0.035 120.449 120.400 0.023 0.000 2.639 57 D HA 0.162 4.802 4.640 0.000 0.000 0.271 57 D C -1.556 174.499 176.300 -0.408 0.000 1.254 57 D CA -0.846 53.085 54.000 -0.115 0.000 0.810 57 D CB 0.809 41.548 40.800 -0.101 0.000 1.351 57 D HN -0.046 nan 8.370 nan 0.000 0.427 58 D N 0.147 120.134 120.400 -0.688 0.000 2.346 58 D HA 0.137 4.777 4.640 0.000 0.000 0.267 58 D C 0.045 176.061 176.300 -0.472 0.000 1.320 58 D CA 0.006 53.378 54.000 -1.047 0.000 0.951 58 D CB 0.616 40.987 40.800 -0.715 0.000 1.079 58 D HN 0.359 nan 8.370 nan 0.000 0.509 59 I N 4.243 124.605 120.570 -0.347 0.000 3.956 59 I HA -0.084 4.086 4.170 0.000 0.000 0.333 59 I C 2.020 178.006 176.117 -0.219 0.000 1.302 59 I CA -0.144 61.047 61.300 -0.180 0.000 1.122 59 I CB 0.207 38.159 38.000 -0.079 0.000 1.013 59 I HN 0.405 nan 8.210 nan 0.000 0.405 60 M N -0.042 119.395 119.600 -0.272 0.000 2.144 60 M HA -0.192 4.289 4.480 0.000 0.000 0.260 60 M C 2.049 177.959 176.300 -0.651 0.000 1.067 60 M CA 1.625 56.598 55.300 -0.544 0.000 1.095 60 M CB -1.127 31.295 32.600 -0.298 0.000 1.365 60 M HN 0.189 nan 8.290 nan 0.000 0.406 61 E N 0.785 120.876 120.200 -0.180 0.000 2.023 61 E HA -0.179 4.171 4.350 0.000 0.000 0.196 61 E C 2.014 178.591 176.600 -0.038 0.000 1.003 61 E CA 1.315 57.730 56.400 0.025 0.000 0.809 61 E CB -0.704 29.026 29.700 0.051 0.000 0.755 61 E HN 0.621 nan 8.360 nan 0.000 0.449 62 R N 0.800 121.243 120.500 -0.094 0.000 2.127 62 R HA -0.043 4.297 4.340 0.000 0.000 0.238 62 R C 2.551 178.765 176.300 -0.143 0.000 1.134 62 R CA 0.833 56.881 56.100 -0.087 0.000 0.975 62 R CB -0.604 29.649 30.300 -0.079 0.000 0.865 62 R HN 0.109 nan 8.270 nan 0.000 0.447 63 L N 0.779 121.855 121.223 -0.245 0.000 1.989 63 L HA -0.203 4.138 4.340 0.000 0.000 0.211 63 L C 2.300 179.048 176.870 -0.202 0.000 1.071 63 L CA 1.971 56.620 54.840 -0.317 0.000 0.749 63 L CB -0.718 41.035 42.059 -0.510 0.000 0.890 63 L HN 0.236 nan 8.230 nan 0.000 0.431 64 Y N -0.155 120.117 120.300 -0.047 0.000 2.224 64 Y HA -0.314 4.236 4.550 0.000 0.000 0.289 64 Y C 2.994 178.875 175.900 -0.032 0.000 1.146 64 Y CA 1.157 59.239 58.100 -0.029 0.000 1.182 64 Y CB -0.584 37.863 38.460 -0.022 0.000 0.983 64 Y HN 0.389 nan 8.280 nan 0.000 0.524 65 Q N 0.862 120.730 119.800 0.113 0.000 1.993 65 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 65 Q C 2.329 178.351 176.000 0.037 0.000 0.984 65 Q CA 1.759 57.596 55.803 0.057 0.000 0.837 65 Q CB -1.395 27.353 28.738 0.016 0.000 0.902 65 Q HN 0.552 nan 8.270 nan 0.000 0.423 66 A N 0.537 123.330 122.820 -0.046 0.000 2.225 66 A HA 0.184 4.504 4.320 0.000 0.000 0.215 66 A C 2.420 180.012 177.584 0.014 0.000 1.164 66 A CA 1.854 53.849 52.037 -0.070 0.000 0.710 66 A CB -0.842 17.959 19.000 -0.332 0.000 0.780 66 A HN 0.821 nan 8.150 nan 0.000 0.473 67 R N 0.215 120.731 120.500 0.027 0.000 2.115 67 R HA -0.079 4.261 4.340 0.000 0.000 0.226 67 R C 2.319 178.708 176.300 0.149 0.000 1.100 67 R CA 2.055 58.208 56.100 0.087 0.000 0.980 67 R CB -1.711 28.654 30.300 0.108 0.000 0.875 67 R HN 0.910 nan 8.270 nan 0.000 0.445 68 S N -0.610 115.182 115.700 0.153 0.000 2.489 68 S HA -0.042 4.428 4.470 0.000 0.000 0.228 68 S C 0.942 175.647 174.600 0.175 0.000 0.995 68 S CA -0.164 58.120 58.200 0.141 0.000 0.934 68 S CB -0.520 62.750 63.200 0.116 0.000 0.771 68 S HN 0.730 nan 8.310 nan 0.000 0.522 69 H N 3.090 122.242 119.070 0.137 0.000 2.886 69 H HA 0.127 4.684 4.556 0.000 0.000 0.329 69 H C -1.857 173.590 175.328 0.199 0.000 1.044 69 H CA -1.336 54.825 56.048 0.187 0.000 1.456 69 H CB 1.227 31.148 29.762 0.265 0.000 1.464 69 H HN 0.054 nan 8.280 nan 0.000 0.573 70 P HA -0.132 nan 4.420 nan 0.000 0.219 70 P C 1.693 178.784 177.300 -0.349 0.000 1.150 70 P CA 0.405 63.271 63.100 -0.390 0.000 0.814 70 P CB 0.276 31.779 31.700 -0.329 0.000 0.787 71 L N -1.927 118.933 121.223 -0.604 0.000 2.127 71 L HA -0.085 4.255 4.340 0.000 0.000 0.211 71 L C 1.500 178.228 176.870 -0.237 0.000 1.089 71 L CA 1.849 56.572 54.840 -0.194 0.000 0.757 71 L CB -0.935 41.221 42.059 0.162 0.000 0.899 71 L HN -0.103 nan 8.230 nan 0.000 0.434 72 F N -2.148 117.852 119.950 0.084 0.000 2.639 72 F HA 0.225 4.752 4.527 0.000 0.000 0.302 72 F C 2.203 178.017 175.800 0.024 0.000 1.097 72 F CA 0.465 58.524 58.000 0.099 0.000 1.294 72 F CB -1.147 37.944 39.000 0.152 0.000 1.027 72 F HN 0.061 nan 8.300 nan 0.000 0.550 73 Q N 0.809 120.673 119.800 0.106 0.000 2.030 73 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 73 Q C 2.044 178.064 176.000 0.034 0.000 0.986 73 Q CA 2.164 58.002 55.803 0.057 0.000 0.843 73 Q CB -0.875 27.866 28.738 0.004 0.000 0.904 73 Q HN 0.501 nan 8.270 nan 0.000 0.420 74 E N -0.213 119.993 120.200 0.010 0.000 2.035 74 E HA -0.177 4.173 4.350 0.000 0.000 0.204 74 E C 2.108 178.690 176.600 -0.030 0.000 1.025 74 E CA 1.879 58.272 56.400 -0.012 0.000 0.835 74 E CB -0.475 29.217 29.700 -0.013 0.000 0.764 74 E HN 0.460 nan 8.360 nan 0.000 0.457 75 V N 2.038 121.931 119.914 -0.035 0.000 2.469 75 V HA -0.248 3.872 4.120 0.000 0.000 0.251 75 V C 1.940 177.950 176.094 -0.139 0.000 1.064 75 V CA 1.902 64.111 62.300 -0.152 0.000 1.066 75 V CB -0.451 31.200 31.823 -0.287 0.000 0.667 75 V HN 0.287 nan 8.190 nan 0.000 0.461 76 N N -0.357 118.324 118.700 -0.033 0.000 2.171 76 N HA -0.115 4.625 4.740 0.000 0.000 0.184 76 N C 1.721 177.215 175.510 -0.028 0.000 1.021 76 N CA 1.637 54.685 53.050 -0.003 0.000 0.854 76 N CB -0.048 38.478 38.487 0.066 0.000 0.994 76 N HN 0.639 nan 8.380 nan 0.000 0.426 77 E N 1.090 121.269 120.200 -0.035 0.000 2.072 77 E HA -0.126 4.224 4.350 0.000 0.000 0.190 77 E C 2.019 178.560 176.600 -0.098 0.000 0.982 77 E CA 0.471 56.834 56.400 -0.062 0.000 0.803 77 E CB -0.323 29.341 29.700 -0.060 0.000 0.755 77 E HN 0.243 nan 8.360 nan 0.000 0.453 78 R N 0.880 121.335 120.500 -0.076 0.000 2.132 78 R HA -0.166 4.174 4.340 0.000 0.000 0.233 78 R C 2.552 178.837 176.300 -0.025 0.000 1.125 78 R CA 2.036 58.103 56.100 -0.054 0.000 0.914 78 R CB -0.641 29.634 30.300 -0.041 0.000 0.845 78 R HN 0.018 nan 8.270 nan 0.000 0.431 79 V N -0.137 119.756 119.914 -0.036 0.000 2.332 79 V HA -0.204 3.916 4.120 0.000 0.000 0.248 79 V C 2.301 178.400 176.094 0.008 0.000 1.055 79 V CA 2.138 64.456 62.300 0.030 0.000 1.038 79 V CB -1.098 30.675 31.823 -0.083 0.000 0.651 79 V HN 0.727 nan 8.190 nan 0.000 0.450 80 G N 0.364 109.125 108.800 -0.065 0.000 2.475 80 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 80 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 80 G C 1.383 176.180 174.900 -0.172 0.000 1.125 80 G CA 1.020 46.063 45.100 -0.094 0.000 0.755 80 G HN 0.722 nan 8.290 nan 0.000 0.565 81 Q N -0.885 118.729 119.800 -0.309 0.000 2.436 81 Q HA -0.003 4.337 4.340 0.000 0.000 0.209 81 Q C 1.395 177.121 176.000 -0.457 0.000 0.965 81 Q CA 0.942 56.480 55.803 -0.441 0.000 0.910 81 Q CB -0.296 28.070 28.738 -0.620 0.000 0.980 81 Q HN 0.683 nan 8.270 nan 0.000 0.491 82 Y N 0.449 120.698 120.300 -0.086 0.000 2.458 82 Y HA 0.337 4.887 4.550 0.000 0.000 0.256 82 Y C 0.322 176.161 175.900 -0.103 0.000 1.159 82 Y CA -0.560 57.495 58.100 -0.075 0.000 1.261 82 Y CB 0.705 39.139 38.460 -0.043 0.000 1.119 82 Y HN -0.042 nan 8.280 nan 0.000 0.524 83 L N 0.168 121.374 121.223 -0.029 0.000 2.334 83 L HA 0.620 4.960 4.340 0.000 0.000 0.276 83 L C -0.324 176.482 176.870 -0.107 0.000 1.014 83 L CA -0.628 54.157 54.840 -0.092 0.000 0.815 83 L CB 1.970 43.913 42.059 -0.194 0.000 1.268 83 L HN -0.178 nan 8.230 nan 0.000 0.428 84 T N 1.699 116.201 114.554 -0.086 0.000 2.841 84 T HA 0.424 4.774 4.350 0.000 0.000 0.283 84 T C -2.651 171.964 174.700 -0.142 0.000 1.000 84 T CA -1.445 60.578 62.100 -0.129 0.000 0.977 84 T CB 2.072 70.893 68.868 -0.079 0.000 0.979 84 T HN 0.254 nan 8.240 nan 0.000 0.446 85 P HA 0.053 nan 4.420 nan 0.000 0.265 85 P C 0.035 177.310 177.300 -0.041 0.000 1.193 85 P CA -0.128 62.775 63.100 -0.329 0.000 0.765 85 P CB 0.447 31.678 31.700 -0.781 0.000 0.823 86 Y N 4.809 125.101 120.300 -0.013 0.000 2.070 86 Y HA -0.093 4.457 4.550 0.000 0.000 0.279 86 Y C 0.956 176.890 175.900 0.057 0.000 1.134 86 Y CA 1.775 59.907 58.100 0.053 0.000 1.113 86 Y CB -0.556 37.966 38.460 0.103 0.000 0.981 86 Y HN 0.405 nan 8.280 nan 0.000 0.487 87 A N 0.469 123.361 122.820 0.121 0.000 2.316 87 A HA 0.208 4.528 4.320 0.000 0.000 0.284 87 A C 1.100 178.734 177.584 0.084 0.000 1.115 87 A CA -0.026 52.039 52.037 0.047 0.000 0.812 87 A CB 0.760 19.885 19.000 0.209 0.000 1.064 87 A HN 0.613 nan 8.150 nan 0.000 0.489 88 Q N 0.534 120.350 119.800 0.026 0.000 2.226 88 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 88 Q C 0.559 176.622 176.000 0.105 0.000 0.975 88 Q CA 2.314 58.144 55.803 0.044 0.000 0.866 88 Q CB -0.116 28.625 28.738 0.005 0.000 0.915 88 Q HN 0.932 nan 8.270 nan 0.000 0.440 89 D N -1.817 118.660 120.400 0.129 0.000 2.325 89 D HA -0.019 4.622 4.640 0.000 0.000 0.225 89 D C -0.413 175.997 176.300 0.183 0.000 1.096 89 D CA -0.390 53.686 54.000 0.126 0.000 0.844 89 D CB -0.343 40.509 40.800 0.087 0.000 0.925 89 D HN 0.306 nan 8.370 nan 0.000 0.513 90 W N 1.974 123.294 121.300 0.033 0.000 2.251 90 W HA 0.119 4.779 4.660 -0.000 0.000 0.327 90 W C 0.688 177.222 176.519 0.025 0.000 1.361 90 W CA 0.036 57.404 57.345 0.040 0.000 1.234 90 W CB 0.849 30.344 29.460 0.060 0.000 1.212 90 W HN -0.009 nan 8.180 nan 0.000 0.557 91 E N 3.296 123.173 120.200 -0.538 0.000 2.441 91 E HA 0.039 4.389 4.350 0.000 0.000 0.212 91 E C -0.174 175.713 176.600 -1.188 0.000 0.840 91 E CA 0.082 56.150 56.400 -0.552 0.000 1.143 91 E CB 0.832 30.356 29.700 -0.293 0.000 1.153 91 E HN 0.669 nan 8.360 nan 0.000 0.539 92 E N 0.178 119.280 120.200 -1.830 0.000 2.429 92 E HA 0.127 4.477 4.350 0.000 0.000 0.280 92 E C 0.343 176.351 176.600 -0.986 0.000 1.068 92 E CA -0.615 54.965 56.400 -1.368 0.000 0.837 92 E CB 1.184 30.519 29.700 -0.608 0.000 1.357 92 E HN -0.051 nan 8.360 nan 0.000 0.455 93 L N 1.610 122.711 121.223 -0.202 0.000 2.034 93 L HA -0.262 4.078 4.340 0.000 0.000 0.217 93 L C 2.654 179.569 176.870 0.076 0.000 1.077 93 L CA 4.028 58.989 54.840 0.202 0.000 0.769 93 L CB -1.190 41.032 42.059 0.270 0.000 0.890 93 L HN 0.864 nan 8.230 nan 0.000 0.435 94 K N -0.937 119.317 120.400 -0.243 0.000 2.218 94 K HA -0.220 4.100 4.320 0.000 0.000 0.205 94 K C 1.739 178.282 176.600 -0.094 0.000 1.046 94 K CA 1.898 58.017 56.287 -0.280 0.000 0.933 94 K CB -1.428 30.740 32.500 -0.554 0.000 0.728 94 K HN 0.667 nan 8.250 nan 0.000 0.454 95 D N -0.061 120.231 120.400 -0.180 0.000 2.350 95 D HA -0.025 4.615 4.640 0.000 0.000 0.216 95 D C 1.234 177.668 176.300 0.223 0.000 0.968 95 D CA 1.206 55.161 54.000 -0.075 0.000 0.894 95 D CB 0.148 40.728 40.800 -0.366 0.000 0.909 95 D HN 0.413 nan 8.370 nan 0.000 0.520 96 S N -0.358 115.552 115.700 0.350 0.000 2.575 96 S HA 0.018 4.488 4.470 0.000 0.000 0.215 96 S C 0.842 175.585 174.600 0.237 0.000 0.966 96 S CA -0.307 58.119 58.200 0.377 0.000 0.911 96 S CB 0.623 64.097 63.200 0.456 0.000 0.780 96 S HN 0.122 nan 8.310 nan 0.000 0.514 97 K N 2.678 123.194 120.400 0.194 0.000 2.316 97 K HA 0.481 4.801 4.320 0.000 0.000 0.289 97 K C 0.119 176.782 176.600 0.106 0.000 1.070 97 K CA -0.274 56.104 56.287 0.152 0.000 0.928 97 K CB 0.634 33.245 32.500 0.186 0.000 1.039 97 K HN 0.206 nan 8.250 nan 0.000 0.480 98 A N 4.276 127.140 122.820 0.073 0.000 2.327 98 A HA 0.170 4.490 4.320 0.000 0.000 0.255 98 A C -0.444 177.183 177.584 0.071 0.000 1.099 98 A CA -0.193 51.876 52.037 0.055 0.000 0.801 98 A CB 0.318 19.331 19.000 0.020 0.000 1.062 98 A HN 0.810 nan 8.150 nan 0.000 0.496 99 E N -0.179 120.074 120.200 0.087 0.000 2.191 99 E HA 0.445 4.795 4.350 0.000 0.000 0.274 99 E C -1.267 175.420 176.600 0.146 0.000 0.948 99 E CA -0.792 55.675 56.400 0.112 0.000 0.802 99 E CB 1.929 31.703 29.700 0.123 0.000 1.137 99 E HN 0.314 nan 8.360 nan 0.000 0.397 100 V N 3.769 123.751 119.914 0.113 0.000 2.498 100 V HA 0.067 4.187 4.120 0.000 0.000 0.279 100 V C 0.221 176.429 176.094 0.189 0.000 1.048 100 V CA 0.115 62.468 62.300 0.087 0.000 0.967 100 V CB 0.058 31.892 31.823 0.017 0.000 0.988 100 V HN 0.693 nan 8.190 nan 0.000 0.473 101 F N 3.825 123.813 119.950 0.064 0.000 2.706 101 F HA 0.584 5.111 4.527 0.000 0.000 0.313 101 F C -0.263 175.640 175.800 0.171 0.000 1.096 101 F CA -0.641 57.411 58.000 0.088 0.000 1.219 101 F CB 0.133 39.175 39.000 0.069 0.000 1.051 101 F HN 0.382 nan 8.300 nan 0.000 0.568 102 Y N 0.519 120.632 120.300 -0.311 0.000 2.521 102 Y HA 0.522 5.072 4.550 -0.000 0.000 0.326 102 Y C -1.606 174.192 175.900 -0.170 0.000 1.176 102 Y CA -1.203 56.754 58.100 -0.238 0.000 1.079 102 Y CB 1.485 39.693 38.460 -0.421 0.000 1.341 102 Y HN -0.022 nan 8.280 nan 0.000 0.456 103 S N 4.972 120.303 115.700 -0.614 0.000 2.543 103 S HA 0.633 5.103 4.470 0.000 0.000 0.271 103 S C -2.417 171.950 174.600 -0.388 0.000 1.148 103 S CA -0.363 57.635 58.200 -0.336 0.000 0.914 103 S CB 0.794 63.876 63.200 -0.196 0.000 1.096 103 S HN 0.760 nan 8.310 nan 0.000 0.471 104 W N 3.755 124.865 121.300 -0.318 0.000 3.097 104 W HA 0.646 5.306 4.660 0.000 0.000 0.335 104 W C -1.570 174.894 176.519 -0.092 0.000 1.114 104 W CA -0.248 56.972 57.345 -0.207 0.000 1.231 104 W CB 1.688 31.105 29.460 -0.071 0.000 1.388 104 W HN 0.560 nan 8.180 nan 0.000 0.485 105 T N 4.643 118.591 114.554 -1.010 0.000 2.824 105 T HA 0.713 5.063 4.350 0.000 0.000 0.282 105 T C -0.016 173.782 174.700 -1.503 0.000 0.993 105 T CA -0.466 61.011 62.100 -1.038 0.000 0.967 105 T CB 1.385 69.949 68.868 -0.508 0.000 0.960 105 T HN 0.622 nan 8.240 nan 0.000 0.441 106 A N 4.171 126.098 122.820 -1.489 0.000 2.304 106 A HA 0.790 5.110 4.320 0.000 0.000 0.271 106 A C -1.707 175.670 177.584 -0.345 0.000 1.091 106 A CA -0.935 50.610 52.037 -0.819 0.000 0.812 106 A CB -0.536 18.249 19.000 -0.359 0.000 1.056 106 A HN 0.672 nan 8.150 nan 0.000 0.489 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 107 P CB 0.000 31.680 31.700 -0.033 0.000 0.726