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 3e3q_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVTQPDARVT VSEGASLQLR cKYSYSATPY LFWYVQYPRQ GPQLLLKYYS DATA SEQUENCE GDPVVQGVNG FEAEFSKSNS SFHLRKASVH RSDSAVYFcA VSXXXXXDPP DATA SEQUENCE PLLTFGSGTK VIVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.690 174.600 0.150 0.000 1.055 2 S CA 0.000 58.285 58.200 0.141 0.000 1.107 2 S CB 0.000 63.277 63.200 0.129 0.000 0.593 3 V N 1.718 121.700 119.914 0.112 0.000 2.914 3 V HA 0.979 5.099 4.120 0.000 0.000 0.314 3 V C -0.486 175.675 176.094 0.112 0.000 1.084 3 V CA -0.497 61.877 62.300 0.124 0.000 0.963 3 V CB 1.893 33.755 31.823 0.064 0.000 1.025 3 V HN 0.741 nan 8.190 nan 0.000 0.432 4 T N 3.655 118.282 114.554 0.123 0.000 2.881 4 T HA 0.470 4.820 4.350 0.000 0.000 0.291 4 T C -0.756 174.016 174.700 0.120 0.000 0.990 4 T CA -0.328 61.838 62.100 0.110 0.000 0.976 4 T CB 1.379 70.305 68.868 0.097 0.000 0.970 4 T HN 0.850 nan 8.240 nan 0.000 0.438 5 Q N 3.749 123.616 119.800 0.112 0.000 2.466 5 Q HA 0.227 4.567 4.340 0.000 0.000 0.242 5 Q C -1.462 174.594 176.000 0.094 0.000 1.046 5 Q CA -2.104 53.773 55.803 0.123 0.000 0.841 5 Q CB 1.562 30.379 28.738 0.132 0.000 1.193 5 Q HN 0.432 nan 8.270 nan 0.000 0.508 6 P HA -0.175 nan 4.420 nan 0.000 0.218 6 P C -0.446 176.879 177.300 0.041 0.000 1.146 6 P CA 1.185 64.318 63.100 0.054 0.000 0.813 6 P CB 0.460 32.185 31.700 0.042 0.000 0.778 7 D N -0.559 119.866 120.400 0.042 0.000 2.344 7 D HA 0.333 4.973 4.640 0.000 0.000 0.239 7 D C 0.912 177.233 176.300 0.035 0.000 1.064 7 D CA -0.347 53.671 54.000 0.029 0.000 0.829 7 D CB 2.204 43.013 40.800 0.014 0.000 1.129 7 D HN -0.071 nan 8.370 nan 0.000 0.506 8 A N 3.663 126.500 122.820 0.029 0.000 1.898 8 A HA -0.070 4.250 4.320 0.000 0.000 0.216 8 A C 1.115 178.710 177.584 0.019 0.000 1.181 8 A CA 1.090 53.144 52.037 0.027 0.000 0.620 8 A CB 0.270 19.286 19.000 0.027 0.000 0.819 8 A HN 0.439 nan 8.150 nan 0.000 0.442 9 R N -1.670 118.841 120.500 0.017 0.000 2.744 9 R HA 0.628 4.968 4.340 0.000 0.000 0.279 9 R C -2.010 174.296 176.300 0.011 0.000 0.977 9 R CA -0.419 55.691 56.100 0.016 0.000 0.906 9 R CB 2.506 32.816 30.300 0.016 0.000 1.197 9 R HN 0.102 nan 8.270 nan 0.000 0.463 10 V N 1.321 121.241 119.914 0.010 0.000 2.808 10 V HA 0.414 4.534 4.120 0.000 0.000 0.308 10 V C -0.756 175.337 176.094 -0.000 0.000 1.099 10 V CA -0.654 61.643 62.300 -0.004 0.000 0.920 10 V CB 2.602 34.412 31.823 -0.021 0.000 1.014 10 V HN 0.776 nan 8.190 nan 0.000 0.425 11 T N 3.837 118.387 114.554 -0.007 0.000 2.824 11 T HA 0.759 5.109 4.350 0.000 0.000 0.282 11 T C -0.720 173.971 174.700 -0.015 0.000 0.993 11 T CA -0.493 61.606 62.100 -0.003 0.000 0.967 11 T CB 1.643 70.513 68.868 0.002 0.000 0.960 11 T HN 0.823 nan 8.240 nan 0.000 0.441 12 V N 0.273 120.178 119.914 -0.015 0.000 2.925 12 V HA 0.758 4.878 4.120 0.000 0.000 0.311 12 V C -0.161 175.920 176.094 -0.021 0.000 1.104 12 V CA -1.048 61.235 62.300 -0.029 0.000 0.954 12 V CB 2.076 33.869 31.823 -0.050 0.000 1.022 12 V HN 0.752 nan 8.190 nan 0.000 0.427 13 S N 2.040 117.725 115.700 -0.026 0.000 2.505 13 S HA 0.249 4.719 4.470 0.000 0.000 0.276 13 S C 0.117 174.701 174.600 -0.027 0.000 1.274 13 S CA -0.105 58.084 58.200 -0.018 0.000 1.053 13 S CB 0.510 63.699 63.200 -0.018 0.000 0.919 13 S HN 1.012 nan 8.310 nan 0.000 0.490 14 E N 1.554 121.748 120.200 -0.010 0.000 2.534 14 E HA 0.147 4.497 4.350 0.000 0.000 0.264 14 E C 1.331 177.916 176.600 -0.026 0.000 0.981 14 E CA 0.994 57.390 56.400 -0.008 0.000 0.948 14 E CB -0.057 29.665 29.700 0.037 0.000 0.934 14 E HN 0.882 nan 8.360 nan 0.000 0.459 15 G N 2.271 111.025 108.800 -0.077 0.000 2.268 15 G HA2 -0.323 3.637 3.960 0.000 0.000 0.240 15 G HA3 -0.323 3.637 3.960 0.000 0.000 0.240 15 G C 0.364 175.200 174.900 -0.107 0.000 1.010 15 G CA 0.191 45.244 45.100 -0.080 0.000 0.618 15 G HN 0.949 nan 8.290 nan 0.000 0.516 16 A N 0.285 123.046 122.820 -0.099 0.000 2.296 16 A HA 0.771 5.091 4.320 0.000 0.000 0.264 16 A C 0.844 178.351 177.584 -0.129 0.000 1.097 16 A CA 0.948 52.928 52.037 -0.095 0.000 0.811 16 A CB 0.470 19.428 19.000 -0.071 0.000 1.072 16 A HN 1.064 nan 8.150 nan 0.000 0.495 17 S N -0.776 114.855 115.700 -0.115 0.000 2.584 17 S HA 0.479 4.949 4.470 0.000 0.000 0.273 17 S C -0.461 174.059 174.600 -0.134 0.000 1.311 17 S CA -0.244 57.875 58.200 -0.134 0.000 1.034 17 S CB 0.821 63.955 63.200 -0.110 0.000 0.939 17 S HN 0.648 nan 8.310 nan 0.000 0.513 18 L N 2.550 123.676 121.223 -0.163 0.000 2.362 18 L HA 0.586 4.926 4.340 0.000 0.000 0.271 18 L C -0.773 175.995 176.870 -0.171 0.000 1.002 18 L CA -0.096 54.647 54.840 -0.162 0.000 0.818 18 L CB 1.705 43.653 42.059 -0.184 0.000 1.298 18 L HN 0.649 nan 8.230 nan 0.000 0.420 19 Q N 4.969 124.671 119.800 -0.164 0.000 2.269 19 Q HA 0.448 4.788 4.340 0.000 0.000 0.263 19 Q C -2.177 173.714 176.000 -0.182 0.000 0.983 19 Q CA -0.488 55.213 55.803 -0.170 0.000 0.777 19 Q CB 1.719 30.383 28.738 -0.122 0.000 1.273 19 Q HN 0.761 nan 8.270 nan 0.000 0.440 20 L N 4.045 125.127 121.223 -0.234 0.000 2.298 20 L HA 0.581 4.921 4.340 0.000 0.000 0.284 20 L C 0.169 177.019 176.870 -0.033 0.000 1.013 20 L CA -0.668 54.085 54.840 -0.146 0.000 0.824 20 L CB 1.475 43.404 42.059 -0.217 0.000 1.221 20 L HN 0.426 nan 8.230 nan 0.000 0.418 21 R N 1.608 122.058 120.500 -0.082 0.000 2.582 21 R HA 0.491 4.831 4.340 0.000 0.000 0.271 21 R C -0.729 175.706 176.300 0.224 0.000 1.078 21 R CA -0.307 55.640 56.100 -0.254 0.000 1.127 21 R CB 1.563 31.583 30.300 -0.467 0.000 1.038 21 R HN 0.586 nan 8.270 nan 0.000 0.500 22 c N 2.532 121.429 118.600 0.495 0.000 2.716 22 c HA 0.386 4.956 4.570 0.000 0.000 0.366 22 c C -1.432 172.932 174.090 0.458 0.000 1.073 22 c CA -0.862 55.738 56.329 0.452 0.000 1.260 22 c CB 1.014 43.778 42.510 0.424 0.000 1.755 22 c HN 0.679 nan 8.230 nan 0.000 0.475 23 K N 4.278 124.855 120.400 0.295 0.000 2.259 23 K HA 0.555 4.875 4.320 0.000 0.000 0.252 23 K C -1.159 175.574 176.600 0.222 0.000 0.936 23 K CA -0.266 56.151 56.287 0.215 0.000 0.810 23 K CB 1.948 34.523 32.500 0.124 0.000 1.143 23 K HN 0.824 nan 8.250 nan 0.000 0.427 24 Y N -1.842 118.525 120.300 0.111 0.000 2.462 24 Y HA 0.565 5.115 4.550 -0.000 0.000 0.346 24 Y C -0.552 175.413 175.900 0.109 0.000 0.976 24 Y CA -1.056 57.105 58.100 0.101 0.000 1.044 24 Y CB 1.809 40.325 38.460 0.093 0.000 1.230 24 Y HN 0.441 nan 8.280 nan 0.000 0.455 25 S N 3.949 119.775 115.700 0.209 0.000 2.733 25 S HA 0.621 5.091 4.470 0.000 0.000 0.307 25 S C -1.718 173.085 174.600 0.339 0.000 1.127 25 S CA -0.582 57.701 58.200 0.137 0.000 1.097 25 S CB 0.565 63.810 63.200 0.075 0.000 1.003 25 S HN 0.888 nan 8.310 nan 0.000 0.477 26 Y N 1.814 122.249 120.300 0.225 0.000 2.333 26 Y HA 0.399 4.949 4.550 -0.000 0.000 0.319 26 Y C 0.536 176.529 175.900 0.154 0.000 1.200 26 Y CA -0.551 57.657 58.100 0.181 0.000 1.084 26 Y CB 1.373 39.952 38.460 0.199 0.000 1.268 26 Y HN 0.578 nan 8.280 nan 0.000 0.422 27 S N 3.291 118.824 115.700 -0.278 0.000 2.355 27 S HA 0.042 4.512 4.470 0.000 0.000 0.222 27 S C 1.179 175.662 174.600 -0.194 0.000 1.031 27 S CA 1.025 59.111 58.200 -0.188 0.000 0.993 27 S CB -0.296 62.787 63.200 -0.195 0.000 0.859 27 S HN 0.776 nan 8.310 nan 0.000 0.453 28 A N 1.591 124.131 122.820 -0.467 0.000 2.261 28 A HA 0.363 4.683 4.320 0.000 0.000 0.275 28 A C 0.560 178.195 177.584 0.086 0.000 1.246 28 A CA -0.103 51.829 52.037 -0.175 0.000 0.810 28 A CB -0.525 18.374 19.000 -0.167 0.000 1.168 28 A HN 0.258 nan 8.150 nan 0.000 0.506 29 T N 2.991 117.577 114.554 0.055 0.000 2.793 29 T HA 0.351 4.701 4.350 0.000 0.000 0.289 29 T C -2.274 172.243 174.700 -0.305 0.000 0.956 29 T CA -0.054 61.953 62.100 -0.155 0.000 1.177 29 T CB -0.056 68.642 68.868 -0.284 0.000 0.897 29 T HN 0.463 nan 8.240 nan 0.000 0.533 30 P HA 0.225 nan 4.420 nan 0.000 0.282 30 P C -1.332 175.451 177.300 -0.862 0.000 1.274 30 P CA -0.424 62.342 63.100 -0.557 0.000 0.770 30 P CB 0.291 31.653 31.700 -0.563 0.000 0.867 31 Y N 3.385 123.421 120.300 -0.440 0.000 2.575 31 Y HA 0.358 4.908 4.550 0.000 0.000 0.326 31 Y C 0.537 176.057 175.900 -0.633 0.000 0.979 31 Y CA -0.807 57.011 58.100 -0.469 0.000 1.286 31 Y CB 1.076 39.384 38.460 -0.254 0.000 1.093 31 Y HN 0.122 nan 8.280 nan 0.000 0.501 32 L N 4.162 124.917 121.223 -0.780 0.000 2.322 32 L HA 0.624 4.964 4.340 0.000 0.000 0.279 32 L C -0.865 175.535 176.870 -0.784 0.000 1.036 32 L CA -0.614 53.748 54.840 -0.797 0.000 0.807 32 L CB 0.919 42.224 42.059 -1.256 0.000 1.226 32 L HN 0.381 nan 8.230 nan 0.000 0.433 33 F N -0.408 119.566 119.950 0.040 0.000 2.629 33 F HA 0.530 5.057 4.527 0.000 0.000 0.316 33 F C -0.980 174.981 175.800 0.268 0.000 1.081 33 F CA -0.975 57.166 58.000 0.236 0.000 0.954 33 F CB 1.478 40.574 39.000 0.159 0.000 1.337 33 F HN 0.272 nan 8.300 nan 0.000 0.474 34 W N 0.914 122.462 121.300 0.413 0.000 2.781 34 W HA 0.623 5.284 4.660 0.000 0.000 0.333 34 W C -1.666 174.946 176.519 0.155 0.000 1.047 34 W CA -0.497 57.028 57.345 0.301 0.000 1.236 34 W CB 1.579 31.114 29.460 0.125 0.000 1.394 34 W HN 0.270 nan 8.180 nan 0.000 0.466 35 Y N 2.214 122.821 120.300 0.512 0.000 2.468 35 Y HA 0.663 5.213 4.550 0.000 0.000 0.342 35 Y C -0.245 175.785 175.900 0.217 0.000 1.021 35 Y CA -1.204 57.102 58.100 0.342 0.000 1.079 35 Y CB 1.919 40.612 38.460 0.387 0.000 1.226 35 Y HN 0.090 nan 8.280 nan 0.000 0.460 36 V N 3.412 123.383 119.914 0.095 0.000 2.628 36 V HA 0.509 4.629 4.120 0.000 0.000 0.306 36 V C -1.214 174.668 176.094 -0.353 0.000 1.045 36 V CA -0.475 61.574 62.300 -0.419 0.000 0.905 36 V CB 1.780 33.158 31.823 -0.742 0.000 0.997 36 V HN 0.874 nan 8.190 nan 0.000 0.436 37 Q N 4.934 124.461 119.800 -0.454 0.000 2.347 37 Q HA 0.431 4.771 4.340 0.000 0.000 0.265 37 Q C -1.983 173.823 176.000 -0.324 0.000 1.024 37 Q CA -0.595 55.064 55.803 -0.239 0.000 0.731 37 Q CB 1.317 30.090 28.738 0.057 0.000 1.245 37 Q HN 0.791 nan 8.270 nan 0.000 0.472 38 Y N 3.536 123.815 120.300 -0.036 0.000 2.309 38 Y HA 0.309 4.859 4.550 -0.000 0.000 0.327 38 Y C -1.850 174.047 175.900 -0.004 0.000 1.172 38 Y CA -2.167 55.919 58.100 -0.024 0.000 1.280 38 Y CB 0.295 38.752 38.460 -0.006 0.000 1.234 38 Y HN 0.593 nan 8.280 nan 0.000 0.512 39 P HA -0.134 nan 4.420 nan 0.000 0.262 39 P C -0.392 176.952 177.300 0.074 0.000 1.151 39 P CA 0.922 64.075 63.100 0.089 0.000 0.757 39 P CB 0.245 31.994 31.700 0.082 0.000 0.754 40 R N -0.214 120.313 120.500 0.046 0.000 3.516 40 R HA -0.239 4.101 4.340 0.000 0.000 0.271 40 R C 0.065 176.386 176.300 0.037 0.000 1.098 40 R CA 0.793 56.912 56.100 0.032 0.000 0.732 40 R CB -1.857 28.460 30.300 0.028 0.000 1.152 40 R HN 0.641 nan 8.270 nan 0.000 0.455 41 Q N -1.572 118.254 119.800 0.044 0.000 2.553 41 Q HA 0.556 4.896 4.340 0.000 0.000 0.293 41 Q C 0.181 176.192 176.000 0.019 0.000 1.038 41 Q CA -0.439 55.393 55.803 0.048 0.000 0.777 41 Q CB 2.237 31.037 28.738 0.103 0.000 1.487 41 Q HN 0.231 nan 8.270 nan 0.000 0.426 42 G N 0.786 109.595 108.800 0.014 0.000 2.562 42 G HA2 0.484 4.444 3.960 0.000 0.000 0.275 42 G HA3 0.484 4.444 3.960 0.000 0.000 0.275 42 G C -2.576 172.322 174.900 -0.003 0.000 1.196 42 G CA -0.963 44.122 45.100 -0.026 0.000 0.908 42 G HN 0.249 nan 8.290 nan 0.000 0.524 43 P HA 0.223 nan 4.420 nan 0.000 0.276 43 P C -0.668 176.777 177.300 0.242 0.000 1.230 43 P CA 0.094 63.220 63.100 0.044 0.000 0.776 43 P CB 0.889 32.474 31.700 -0.192 0.000 0.888 44 Q N 1.403 121.381 119.800 0.297 0.000 2.342 44 Q HA 0.478 4.818 4.340 0.000 0.000 0.267 44 Q C -0.779 175.337 176.000 0.193 0.000 1.038 44 Q CA -1.084 54.877 55.803 0.263 0.000 0.832 44 Q CB 1.655 30.495 28.738 0.170 0.000 1.323 44 Q HN 0.301 nan 8.270 nan 0.000 0.448 45 L N 2.628 123.839 121.223 -0.020 0.000 2.455 45 L HA 0.015 4.355 4.340 0.000 0.000 0.272 45 L C -0.335 176.453 176.870 -0.136 0.000 1.174 45 L CA 0.536 55.132 54.840 -0.408 0.000 0.869 45 L CB 0.380 42.255 42.059 -0.306 0.000 1.130 45 L HN 0.769 nan 8.230 nan 0.000 0.474 46 L N 5.217 126.368 121.223 -0.119 0.000 2.265 46 L HA 0.404 4.744 4.340 0.000 0.000 0.195 46 L C -0.201 176.694 176.870 0.042 0.000 1.083 46 L CA 0.951 55.783 54.840 -0.013 0.000 0.798 46 L CB 0.009 42.033 42.059 -0.058 0.000 0.989 46 L HN 0.701 nan 8.230 nan 0.000 0.472 47 L N -3.227 118.050 121.223 0.090 0.000 2.720 47 L HA 0.589 4.929 4.340 0.000 0.000 0.261 47 L C -1.145 175.849 176.870 0.207 0.000 1.046 47 L CA -1.071 53.846 54.840 0.128 0.000 0.886 47 L CB 1.435 43.576 42.059 0.137 0.000 1.493 47 L HN 0.093 nan 8.230 nan 0.000 0.407 48 K N -0.403 120.072 120.400 0.124 0.000 2.536 48 K HA 0.674 4.994 4.320 0.000 0.000 0.269 48 K C -2.154 174.375 176.600 -0.120 0.000 0.965 48 K CA -0.794 55.458 56.287 -0.058 0.000 0.860 48 K CB 2.511 34.841 32.500 -0.282 0.000 1.423 48 K HN 0.739 nan 8.250 nan 0.000 0.438 49 Y N 2.172 122.219 120.300 -0.420 0.000 2.346 49 Y HA 0.360 4.910 4.550 -0.000 0.000 0.332 49 Y C -0.994 174.683 175.900 -0.371 0.000 0.985 49 Y CA -0.575 57.303 58.100 -0.370 0.000 1.112 49 Y CB 1.059 39.354 38.460 -0.274 0.000 1.170 49 Y HN 0.687 nan 8.280 nan 0.000 0.447 50 Y N 2.357 121.941 120.300 -1.194 0.000 2.447 50 Y HA 0.364 4.914 4.550 0.000 0.000 0.286 50 Y C 0.901 176.053 175.900 -1.247 0.000 1.153 50 Y CA 0.378 57.931 58.100 -0.911 0.000 1.241 50 Y CB -0.130 38.127 38.460 -0.337 0.000 1.284 50 Y HN 0.575 nan 8.280 nan 0.000 0.520 51 S N -2.125 113.125 115.700 -0.749 0.000 2.661 51 S HA 0.658 5.128 4.470 0.000 0.000 0.268 51 S C 0.167 174.784 174.600 0.028 0.000 1.162 51 S CA -0.389 57.624 58.200 -0.311 0.000 0.817 51 S CB 1.684 64.812 63.200 -0.119 0.000 1.141 51 S HN 1.033 nan 8.310 nan 0.000 0.477 52 G N 1.121 110.014 108.800 0.155 0.000 2.496 52 G HA2 -0.095 3.865 3.960 0.000 0.000 0.243 52 G HA3 -0.095 3.865 3.960 0.000 0.000 0.243 52 G C -0.644 174.394 174.900 0.229 0.000 1.176 52 G CA 0.246 45.441 45.100 0.159 0.000 0.940 52 G HN 1.197 nan 8.290 nan 0.000 0.573 53 D N 2.930 123.438 120.400 0.180 0.000 2.502 53 D HA 0.221 4.861 4.640 0.000 0.000 0.249 53 D C -0.014 176.416 176.300 0.216 0.000 1.188 53 D CA -0.543 53.553 54.000 0.161 0.000 0.890 53 D CB 1.100 41.971 40.800 0.119 0.000 1.140 53 D HN 0.191 nan 8.370 nan 0.000 0.505 54 P HA -0.075 nan 4.420 nan 0.000 0.234 54 P C 0.015 177.352 177.300 0.063 0.000 1.167 54 P CA 0.231 63.365 63.100 0.058 0.000 0.763 54 P CB 0.422 32.161 31.700 0.066 0.000 0.835 55 V N 2.287 122.258 119.914 0.095 0.000 2.350 55 V HA 0.197 4.317 4.120 0.000 0.000 0.285 55 V C 0.440 176.601 176.094 0.110 0.000 1.014 55 V CA -0.943 61.406 62.300 0.082 0.000 0.831 55 V CB 1.828 33.677 31.823 0.043 0.000 1.000 55 V HN -0.093 nan 8.190 nan 0.000 0.433 56 V N 2.680 122.677 119.914 0.138 0.000 2.612 56 V HA 0.701 4.821 4.120 0.000 0.000 0.301 56 V C -0.430 175.712 176.094 0.080 0.000 1.046 56 V CA -0.633 61.750 62.300 0.139 0.000 0.946 56 V CB 1.859 33.818 31.823 0.227 0.000 1.003 56 V HN 0.683 nan 8.190 nan 0.000 0.459 57 Q N 1.906 121.746 119.800 0.068 0.000 2.274 57 Q HA 0.773 5.113 4.340 0.000 0.000 0.260 57 Q C 0.126 176.168 176.000 0.070 0.000 0.974 57 Q CA 0.165 56.001 55.803 0.055 0.000 0.876 57 Q CB 2.023 30.786 28.738 0.042 0.000 1.297 57 Q HN 1.190 nan 8.270 nan 0.000 0.446 58 G N -0.104 108.752 108.800 0.094 0.000 3.015 58 G HA2 0.585 4.545 3.960 0.000 0.000 0.281 58 G HA3 0.585 4.545 3.960 0.000 0.000 0.281 58 G C -0.660 174.327 174.900 0.144 0.000 1.386 58 G CA -0.563 44.608 45.100 0.119 0.000 0.959 58 G HN 0.353 nan 8.290 nan 0.000 0.522 59 V N 0.232 120.243 119.914 0.162 0.000 3.237 59 V HA 0.139 4.259 4.120 0.000 0.000 0.305 59 V C 0.951 177.211 176.094 0.277 0.000 1.096 59 V CA 0.247 62.652 62.300 0.175 0.000 1.130 59 V CB 0.695 32.614 31.823 0.161 0.000 1.048 59 V HN 0.903 nan 8.190 nan 0.000 0.484 60 N N 1.253 120.078 118.700 0.208 0.000 2.727 60 N HA -0.161 4.579 4.740 0.000 0.000 0.249 60 N C 0.766 176.267 175.510 -0.016 0.000 1.048 60 N CA 1.095 54.256 53.050 0.185 0.000 0.714 60 N CB -1.190 37.527 38.487 0.384 0.000 0.959 60 N HN 1.576 nan 8.380 nan 0.000 0.544 61 G N -1.326 107.455 108.800 -0.032 0.000 2.356 61 G HA2 -0.315 3.645 3.960 0.000 0.000 0.296 61 G HA3 -0.315 3.645 3.960 0.000 0.000 0.296 61 G C -0.159 174.546 174.900 -0.324 0.000 1.022 61 G CA 0.361 45.369 45.100 -0.153 0.000 0.961 61 G HN 0.424 nan 8.290 nan 0.000 0.510 62 F N 0.047 119.975 119.950 -0.037 0.000 2.492 62 F HA 0.676 5.203 4.527 0.000 0.000 0.327 62 F C 0.525 176.266 175.800 -0.099 0.000 1.079 62 F CA -0.576 57.370 58.000 -0.091 0.000 0.967 62 F CB 1.866 40.823 39.000 -0.072 0.000 1.169 62 F HN 0.485 nan 8.300 nan 0.000 0.472 63 E N 1.413 121.650 120.200 0.062 0.000 2.412 63 E HA 0.866 5.216 4.350 0.000 0.000 0.279 63 E C -2.019 174.504 176.600 -0.129 0.000 0.984 63 E CA -1.342 55.045 56.400 -0.022 0.000 0.788 63 E CB 2.081 31.762 29.700 -0.032 0.000 1.277 63 E HN 0.675 nan 8.360 nan 0.000 0.455 64 A N 1.191 123.916 122.820 -0.157 0.000 2.556 64 A HA 0.679 4.999 4.320 0.000 0.000 0.294 64 A C -1.512 175.984 177.584 -0.148 0.000 1.091 64 A CA -0.690 51.167 52.037 -0.300 0.000 0.704 64 A CB 2.109 20.692 19.000 -0.694 0.000 1.300 64 A HN 0.700 nan 8.150 nan 0.000 0.406 65 E N 0.806 120.944 120.200 -0.103 0.000 2.218 65 E HA 0.511 4.861 4.350 0.000 0.000 0.263 65 E C -1.800 174.902 176.600 0.171 0.000 0.879 65 E CA -0.523 55.898 56.400 0.035 0.000 0.762 65 E CB 1.153 30.846 29.700 -0.010 0.000 1.166 65 E HN 0.569 nan 8.360 nan 0.000 0.415 66 F N 3.899 123.883 119.950 0.058 0.000 2.420 66 F HA 0.379 4.906 4.527 -0.000 0.000 0.352 66 F C -0.527 175.219 175.800 -0.090 0.000 1.108 66 F CA -0.225 57.764 58.000 -0.018 0.000 1.162 66 F CB 1.545 40.103 39.000 -0.738 0.000 1.118 66 F HN 0.276 nan 8.300 nan 0.000 0.510 67 S N 6.426 121.618 115.700 -0.848 0.000 2.653 67 S HA 0.212 4.682 4.470 0.000 0.000 0.272 67 S C 0.815 174.934 174.600 -0.802 0.000 1.221 67 S CA -0.756 57.017 58.200 -0.711 0.000 1.149 67 S CB 0.652 63.641 63.200 -0.351 0.000 1.029 67 S HN 0.944 nan 8.310 nan 0.000 0.481 68 K N 3.416 123.257 120.400 -0.932 0.000 2.032 68 K HA -0.132 4.188 4.320 0.000 0.000 0.209 68 K C 2.077 178.558 176.600 -0.198 0.000 1.048 68 K CA 2.590 58.654 56.287 -0.371 0.000 0.927 68 K CB -0.409 32.060 32.500 -0.052 0.000 0.712 68 K HN 0.669 nan 8.250 nan 0.000 0.441 69 S N 0.556 116.144 115.700 -0.188 0.000 2.354 69 S HA -0.235 4.235 4.470 0.000 0.000 0.219 69 S C 1.943 176.454 174.600 -0.147 0.000 1.035 69 S CA 1.657 59.779 58.200 -0.129 0.000 1.037 69 S CB -1.028 62.110 63.200 -0.104 0.000 0.956 69 S HN 0.518 nan 8.310 nan 0.000 0.428 70 N N 1.124 119.722 118.700 -0.171 0.000 2.550 70 N HA 0.007 4.747 4.740 0.000 0.000 0.186 70 N C -0.139 175.251 175.510 -0.199 0.000 1.110 70 N CA 0.796 53.753 53.050 -0.155 0.000 0.912 70 N CB -0.481 37.918 38.487 -0.148 0.000 0.968 70 N HN 0.395 nan 8.380 nan 0.000 0.448 71 S N -0.984 114.549 115.700 -0.277 0.000 3.706 71 S HA -0.164 4.306 4.470 0.000 0.000 0.363 71 S C -0.359 174.064 174.600 -0.295 0.000 0.999 71 S CA 0.673 58.562 58.200 -0.518 0.000 1.143 71 S CB -2.081 60.754 63.200 -0.610 0.000 0.902 71 S HN 0.736 nan 8.310 nan 0.000 0.476 72 S N -0.175 115.497 115.700 -0.047 0.000 2.667 72 S HA 0.901 5.371 4.470 0.000 0.000 0.292 72 S C -0.939 173.824 174.600 0.272 0.000 1.126 72 S CA -0.856 57.379 58.200 0.058 0.000 0.881 72 S CB 2.067 64.997 63.200 -0.450 0.000 1.132 72 S HN 0.605 nan 8.310 nan 0.000 0.492 73 F N 1.356 121.405 119.950 0.164 0.000 2.753 73 F HA 0.359 4.886 4.527 -0.000 0.000 0.379 73 F C -0.621 175.530 175.800 0.585 0.000 1.419 73 F CA -0.489 57.695 58.000 0.306 0.000 1.113 73 F CB 0.051 39.246 39.000 0.326 0.000 2.071 73 F HN 0.846 nan 8.300 nan 0.000 0.563 74 H N 2.012 121.232 119.070 0.251 0.000 2.848 74 H HA 0.317 4.873 4.556 0.000 0.000 0.341 74 H C -0.315 174.936 175.328 -0.128 0.000 1.060 74 H CA -0.598 55.542 56.048 0.153 0.000 1.444 74 H CB 1.570 31.373 29.762 0.068 0.000 1.446 74 H HN 0.337 nan 8.280 nan 0.000 0.583 75 L N 2.958 124.024 121.223 -0.261 0.000 2.379 75 L HA 0.414 4.754 4.340 0.000 0.000 0.269 75 L C -0.200 176.452 176.870 -0.363 0.000 1.084 75 L CA -0.210 54.212 54.840 -0.697 0.000 0.802 75 L CB 1.022 42.096 42.059 -1.641 0.000 1.175 75 L HN 0.666 nan 8.230 nan 0.000 0.448 76 R N 2.895 123.243 120.500 -0.255 0.000 2.643 76 R HA 0.478 4.818 4.340 0.000 0.000 0.269 76 R C -1.807 174.392 176.300 -0.168 0.000 1.037 76 R CA -0.855 55.140 56.100 -0.174 0.000 0.894 76 R CB 1.480 31.699 30.300 -0.135 0.000 1.238 76 R HN 0.707 nan 8.270 nan 0.000 0.459 77 K N 2.134 122.383 120.400 -0.252 0.000 2.535 77 K HA 0.451 4.771 4.320 0.000 0.000 0.250 77 K C -0.054 176.368 176.600 -0.296 0.000 0.948 77 K CA -0.164 55.871 56.287 -0.419 0.000 0.796 77 K CB 1.862 33.898 32.500 -0.773 0.000 1.216 77 K HN 0.659 nan 8.250 nan 0.000 0.432 78 A N 2.364 125.034 122.820 -0.249 0.000 1.933 78 A HA -0.020 4.300 4.320 0.000 0.000 0.218 78 A C 0.705 178.173 177.584 -0.193 0.000 1.175 78 A CA 1.498 53.426 52.037 -0.182 0.000 0.628 78 A CB -0.064 18.853 19.000 -0.138 0.000 0.814 78 A HN 0.467 nan 8.150 nan 0.000 0.444 79 S N -0.536 115.009 115.700 -0.257 0.000 2.737 79 S HA 0.478 4.948 4.470 0.000 0.000 0.269 79 S C -0.585 173.704 174.600 -0.518 0.000 1.150 79 S CA -0.256 57.762 58.200 -0.303 0.000 1.077 79 S CB 0.783 63.850 63.200 -0.220 0.000 1.075 79 S HN 0.959 nan 8.310 nan 0.000 0.476 80 V N 3.429 123.077 119.914 -0.444 0.000 2.785 80 V HA 0.729 4.849 4.120 0.000 0.000 0.300 80 V C -0.294 175.474 176.094 -0.543 0.000 1.062 80 V CA -0.225 61.818 62.300 -0.429 0.000 1.029 80 V CB 0.962 32.666 31.823 -0.199 0.000 1.024 80 V HN 0.878 nan 8.190 nan 0.000 0.477 81 H N 1.953 121.022 119.070 -0.002 0.000 2.864 81 H HA 0.555 5.111 4.556 -0.000 0.000 0.354 81 H C 0.829 176.184 175.328 0.045 0.000 1.208 81 H CA -0.720 55.335 56.048 0.013 0.000 1.191 81 H CB 1.792 31.557 29.762 0.006 0.000 1.889 81 H HN 0.562 nan 8.280 nan 0.000 0.574 82 R N 0.244 120.852 120.500 0.181 0.000 2.103 82 R HA -0.133 4.207 4.340 0.000 0.000 0.242 82 R C 1.919 178.303 176.300 0.140 0.000 1.142 82 R CA 1.883 58.056 56.100 0.122 0.000 0.960 82 R CB -0.120 30.229 30.300 0.083 0.000 0.858 82 R HN 0.445 nan 8.270 nan 0.000 0.439 83 S N 1.027 116.814 115.700 0.145 0.000 2.407 83 S HA -0.156 4.314 4.470 0.000 0.000 0.235 83 S C 1.025 175.777 174.600 0.254 0.000 1.036 83 S CA 1.538 59.814 58.200 0.126 0.000 1.013 83 S CB -0.241 63.015 63.200 0.093 0.000 0.820 83 S HN 0.364 nan 8.310 nan 0.000 0.476 84 D N 1.347 121.934 120.400 0.312 0.000 2.363 84 D HA 0.085 4.725 4.640 0.000 0.000 0.220 84 D C 0.174 176.750 176.300 0.459 0.000 0.994 84 D CA 0.261 54.541 54.000 0.468 0.000 0.890 84 D CB -0.176 40.847 40.800 0.372 0.000 0.906 84 D HN 0.183 nan 8.370 nan 0.000 0.530 85 S N 0.494 116.382 115.700 0.313 0.000 2.481 85 S HA 0.428 4.898 4.470 0.000 0.000 0.282 85 S C 0.329 175.082 174.600 0.255 0.000 1.243 85 S CA -0.164 58.185 58.200 0.248 0.000 1.078 85 S CB 0.651 63.948 63.200 0.162 0.000 0.916 85 S HN 0.383 nan 8.310 nan 0.000 0.495 86 A N 3.542 126.470 122.820 0.179 0.000 2.428 86 A HA 0.605 4.925 4.320 0.000 0.000 0.304 86 A C -1.596 175.899 177.584 -0.147 0.000 1.085 86 A CA -0.698 51.308 52.037 -0.053 0.000 0.605 86 A CB 0.582 19.354 19.000 -0.381 0.000 1.393 86 A HN 0.510 nan 8.150 nan 0.000 0.541 87 V N 0.841 120.553 119.914 -0.337 0.000 2.398 87 V HA 0.527 4.647 4.120 0.000 0.000 0.286 87 V C -1.354 174.382 176.094 -0.597 0.000 1.026 87 V CA -0.208 61.885 62.300 -0.345 0.000 0.868 87 V CB 0.792 32.436 31.823 -0.298 0.000 0.982 87 V HN 0.633 nan 8.190 nan 0.000 0.443 88 Y N 4.355 124.460 120.300 -0.324 0.000 2.341 88 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 88 Y C -0.311 175.502 175.900 -0.145 0.000 1.014 88 Y CA -0.675 57.351 58.100 -0.123 0.000 1.111 88 Y CB 1.382 39.843 38.460 0.002 0.000 1.194 88 Y HN 0.496 nan 8.280 nan 0.000 0.462 89 F N 2.024 122.242 119.950 0.448 0.000 2.458 89 F HA 0.472 4.999 4.527 0.000 0.000 0.336 89 F C -0.022 175.871 175.800 0.155 0.000 1.114 89 F CA -1.002 57.201 58.000 0.338 0.000 0.987 89 F CB 1.152 40.371 39.000 0.366 0.000 1.130 89 F HN 0.425 nan 8.300 nan 0.000 0.458 90 c N 3.387 121.922 118.600 -0.109 0.000 2.358 90 c HA 0.948 5.518 4.570 0.000 0.000 0.342 90 c C -0.280 173.710 174.090 -0.166 0.000 1.234 90 c CA -0.141 55.758 56.329 -0.716 0.000 1.969 90 c CB -0.463 41.502 42.510 -0.909 0.000 2.346 90 c HN 0.951 nan 8.230 nan 0.000 0.525 91 A N 4.248 126.986 122.820 -0.136 0.000 2.547 91 A HA 0.714 5.034 4.320 0.000 0.000 0.297 91 A C -1.378 176.190 177.584 -0.028 0.000 1.056 91 A CA -0.394 51.545 52.037 -0.164 0.000 0.688 91 A CB 1.441 20.140 19.000 -0.503 0.000 1.282 91 A HN 1.374 nan 8.150 nan 0.000 0.400 92 V N 1.532 121.375 119.914 -0.119 0.000 2.604 92 V HA 0.682 4.802 4.120 0.000 0.000 0.305 92 V C 0.646 176.649 176.094 -0.152 0.000 1.043 92 V CA -0.107 62.105 62.300 -0.146 0.000 0.888 92 V CB 1.887 33.517 31.823 -0.321 0.000 0.995 92 V HN 1.212 nan 8.190 nan 0.000 0.429 100 P HA 0.254 nan 4.420 nan 0.000 0.265 100 P C -2.610 174.735 177.300 0.074 0.000 1.222 100 P CA -0.521 62.670 63.100 0.152 0.000 0.767 100 P CB -0.007 31.752 31.700 0.098 0.000 0.801 101 P HA 0.032 nan 4.420 nan 0.000 0.268 101 P C -1.482 175.808 177.300 -0.018 0.000 1.208 101 P CA -0.740 62.356 63.100 -0.006 0.000 0.777 101 P CB -0.587 31.082 31.700 -0.052 0.000 0.875 102 P HA 0.136 nan 4.420 nan 0.000 0.249 102 P C -0.549 176.712 177.300 -0.066 0.000 1.544 102 P CA 0.354 63.414 63.100 -0.065 0.000 0.932 102 P CB 0.227 31.887 31.700 -0.066 0.000 1.524 103 L N 0.218 121.413 121.223 -0.048 0.000 2.357 103 L HA 0.415 4.755 4.340 0.000 0.000 0.273 103 L C 0.511 177.322 176.870 -0.098 0.000 1.080 103 L CA -0.890 53.915 54.840 -0.058 0.000 0.803 103 L CB 1.277 43.321 42.059 -0.026 0.000 1.174 103 L HN -0.060 nan 8.230 nan 0.000 0.443 104 L N 1.627 122.762 121.223 -0.146 0.000 2.333 104 L HA 0.421 4.761 4.340 0.000 0.000 0.280 104 L C -0.568 176.135 176.870 -0.277 0.000 1.004 104 L CA -0.208 54.467 54.840 -0.275 0.000 0.820 104 L CB 2.112 43.909 42.059 -0.436 0.000 1.247 104 L HN 0.592 nan 8.230 nan 0.000 0.416 105 T N 4.213 118.599 114.554 -0.280 0.000 2.743 105 T HA 0.439 4.789 4.350 0.000 0.000 0.292 105 T C -0.342 174.181 174.700 -0.295 0.000 0.972 105 T CA -0.141 61.851 62.100 -0.181 0.000 0.967 105 T CB 0.285 69.109 68.868 -0.072 0.000 0.926 105 T HN 0.120 nan 8.240 nan 0.000 0.459 106 F N 1.481 121.369 119.950 -0.104 0.000 2.370 106 F HA 0.592 5.119 4.527 0.000 0.000 0.324 106 F C 1.360 177.164 175.800 0.006 0.000 1.116 106 F CA -0.237 57.704 58.000 -0.098 0.000 1.123 106 F CB 0.766 39.602 39.000 -0.274 0.000 1.238 106 F HN 0.609 nan 8.300 nan 0.000 0.536 107 G N -0.318 108.670 108.800 0.312 0.000 2.535 107 G HA2 0.338 4.298 3.960 0.000 0.000 0.303 107 G HA3 0.338 4.298 3.960 0.000 0.000 0.303 107 G C 0.465 175.582 174.900 0.361 0.000 1.237 107 G CA -0.176 45.079 45.100 0.260 0.000 0.986 107 G HN 0.678 nan 8.290 nan 0.000 0.494 108 S N -1.262 114.592 115.700 0.256 0.000 2.515 108 S HA 0.338 4.808 4.470 0.000 0.000 0.231 108 S C 1.349 176.126 174.600 0.295 0.000 0.987 108 S CA 0.627 58.974 58.200 0.245 0.000 0.936 108 S CB -0.691 62.594 63.200 0.143 0.000 0.766 108 S HN 2.340 nan 8.310 nan 0.000 0.528 109 G N -0.335 108.598 108.800 0.221 0.000 2.712 109 G HA2 0.030 3.990 3.960 0.000 0.000 0.686 109 G HA3 0.030 3.990 3.960 0.000 0.000 0.686 109 G C -0.653 174.158 174.900 -0.149 0.000 1.321 109 G CA -0.505 44.420 45.100 -0.292 0.000 0.813 109 G HN 0.529 nan 8.290 nan 0.000 0.599 110 T N 1.204 115.645 114.554 -0.188 0.000 2.928 110 T HA 0.524 4.874 4.350 0.000 0.000 0.296 110 T C 0.025 174.715 174.700 -0.017 0.000 1.000 110 T CA -0.626 61.459 62.100 -0.026 0.000 0.989 110 T CB 1.753 70.667 68.868 0.077 0.000 1.005 110 T HN 0.729 nan 8.240 nan 0.000 0.442 111 K N 3.121 123.520 120.400 -0.001 0.000 2.248 111 K HA 0.559 4.879 4.320 0.000 0.000 0.281 111 K C -0.874 175.767 176.600 0.068 0.000 1.054 111 K CA -0.474 55.827 56.287 0.024 0.000 0.903 111 K CB 0.529 33.036 32.500 0.012 0.000 1.077 111 K HN 0.329 nan 8.250 nan 0.000 0.474 112 V N 6.800 126.794 119.914 0.133 0.000 2.398 112 V HA 0.390 4.510 4.120 0.000 0.000 0.286 112 V C -0.147 176.012 176.094 0.109 0.000 1.026 112 V CA -0.736 61.636 62.300 0.120 0.000 0.868 112 V CB 1.261 33.183 31.823 0.165 0.000 0.982 112 V HN 0.673 nan 8.190 nan 0.000 0.443 113 I N 5.318 125.927 120.570 0.065 0.000 2.382 113 I HA 0.478 4.648 4.170 0.000 0.000 0.286 113 I C -0.497 175.646 176.117 0.044 0.000 1.002 113 I CA -0.740 60.596 61.300 0.059 0.000 1.135 113 I CB 1.925 39.950 38.000 0.041 0.000 1.288 113 I HN 0.366 nan 8.210 nan 0.000 0.448 114 V N 7.648 127.595 119.914 0.055 0.000 2.435 114 V HA 0.530 4.650 4.120 0.000 0.000 0.290 114 V C 0.009 176.124 176.094 0.036 0.000 1.030 114 V CA -0.423 61.900 62.300 0.038 0.000 0.881 114 V CB 1.692 33.544 31.823 0.049 0.000 0.983 114 V HN 0.564 nan 8.190 nan 0.000 0.445 115 L N 0.000 121.237 121.223 0.023 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.853 54.840 0.022 0.000 0.813 115 L CB 0.000 42.067 42.059 0.013 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502