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_M 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 0.000 174.687 174.600 0.145 0.000 1.055 2 S CA 0.000 58.282 58.200 0.136 0.000 1.107 2 S CB 0.000 63.278 63.200 0.129 0.000 0.593 3 V N 1.956 121.936 119.914 0.110 0.000 2.864 3 V HA 0.970 5.090 4.120 -0.000 0.000 0.314 3 V C -0.347 175.814 176.094 0.112 0.000 1.073 3 V CA -0.497 61.876 62.300 0.122 0.000 0.956 3 V CB 1.876 33.737 31.823 0.065 0.000 1.023 3 V HN 0.711 nan 8.190 nan 0.000 0.435 4 T N 3.658 118.287 114.554 0.124 0.000 2.879 4 T HA 0.486 4.836 4.350 -0.000 0.000 0.290 4 T C -0.737 174.039 174.700 0.126 0.000 0.993 4 T CA -0.326 61.843 62.100 0.114 0.000 0.975 4 T CB 1.404 70.332 68.868 0.100 0.000 0.981 4 T HN 0.851 nan 8.240 nan 0.000 0.439 5 Q N 3.613 123.483 119.800 0.117 0.000 2.462 5 Q HA 0.233 4.573 4.340 -0.000 0.000 0.247 5 Q C -1.512 174.548 176.000 0.100 0.000 1.044 5 Q CA -2.090 53.791 55.803 0.130 0.000 0.803 5 Q CB 1.639 30.458 28.738 0.136 0.000 1.190 5 Q HN 0.427 nan 8.270 nan 0.000 0.507 6 P HA -0.168 nan 4.420 nan 0.000 0.221 6 P C -0.460 176.867 177.300 0.046 0.000 1.145 6 P CA 1.154 64.290 63.100 0.060 0.000 0.795 6 P CB 0.470 32.200 31.700 0.049 0.000 0.775 7 D N -0.558 119.870 120.400 0.047 0.000 2.344 7 D HA 0.337 4.977 4.640 -0.000 0.000 0.239 7 D C 0.903 177.225 176.300 0.037 0.000 1.064 7 D CA -0.370 53.649 54.000 0.033 0.000 0.829 7 D CB 2.220 43.030 40.800 0.016 0.000 1.129 7 D HN -0.076 nan 8.370 nan 0.000 0.506 8 A N 3.632 126.471 122.820 0.031 0.000 1.872 8 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 8 A C 1.113 178.709 177.584 0.020 0.000 1.187 8 A CA 1.071 53.125 52.037 0.028 0.000 0.614 8 A CB 0.265 19.282 19.000 0.028 0.000 0.826 8 A HN 0.434 nan 8.150 nan 0.000 0.442 9 R N -1.543 118.968 120.500 0.018 0.000 2.750 9 R HA 0.621 4.961 4.340 -0.000 0.000 0.281 9 R C -2.021 174.285 176.300 0.010 0.000 0.972 9 R CA -0.400 55.710 56.100 0.016 0.000 0.912 9 R CB 2.475 32.784 30.300 0.016 0.000 1.187 9 R HN 0.111 nan 8.270 nan 0.000 0.464 10 V N 1.511 121.431 119.914 0.009 0.000 2.808 10 V HA 0.411 4.530 4.120 -0.000 0.000 0.308 10 V C -0.727 175.365 176.094 -0.003 0.000 1.099 10 V CA -0.637 61.660 62.300 -0.006 0.000 0.920 10 V CB 2.560 34.369 31.823 -0.023 0.000 1.014 10 V HN 0.772 nan 8.190 nan 0.000 0.425 11 T N 3.988 118.537 114.554 -0.009 0.000 2.824 11 T HA 0.748 5.098 4.350 -0.000 0.000 0.282 11 T C -0.689 174.001 174.700 -0.018 0.000 0.993 11 T CA -0.471 61.626 62.100 -0.005 0.000 0.967 11 T CB 1.624 70.493 68.868 0.001 0.000 0.960 11 T HN 0.777 nan 8.240 nan 0.000 0.441 12 V N 0.413 120.316 119.914 -0.019 0.000 3.007 12 V HA 0.758 4.878 4.120 -0.000 0.000 0.311 12 V C -0.118 175.961 176.094 -0.024 0.000 1.120 12 V CA -1.066 61.214 62.300 -0.032 0.000 0.980 12 V CB 2.080 33.870 31.823 -0.056 0.000 1.033 12 V HN 0.753 nan 8.190 nan 0.000 0.429 13 S N 1.979 117.662 115.700 -0.029 0.000 2.505 13 S HA 0.244 4.714 4.470 -0.000 0.000 0.276 13 S C 0.115 174.698 174.600 -0.029 0.000 1.274 13 S CA -0.127 58.060 58.200 -0.021 0.000 1.053 13 S CB 0.468 63.656 63.200 -0.021 0.000 0.919 13 S HN 1.002 nan 8.310 nan 0.000 0.490 14 E N 1.613 121.806 120.200 -0.012 0.000 2.534 14 E HA 0.136 4.486 4.350 -0.000 0.000 0.264 14 E C 1.330 177.913 176.600 -0.030 0.000 0.981 14 E CA 0.994 57.388 56.400 -0.010 0.000 0.948 14 E CB -0.054 29.667 29.700 0.035 0.000 0.934 14 E HN 0.887 nan 8.360 nan 0.000 0.459 15 G N 2.320 111.071 108.800 -0.083 0.000 2.299 15 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.237 15 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.237 15 G C 0.378 175.210 174.900 -0.113 0.000 1.027 15 G CA 0.190 45.239 45.100 -0.086 0.000 0.619 15 G HN 0.958 nan 8.290 nan 0.000 0.513 16 A N 0.342 123.101 122.820 -0.102 0.000 2.280 16 A HA 0.769 5.089 4.320 -0.000 0.000 0.268 16 A C 0.887 178.390 177.584 -0.135 0.000 1.111 16 A CA 1.004 52.982 52.037 -0.099 0.000 0.814 16 A CB 0.417 19.372 19.000 -0.075 0.000 1.093 16 A HN 1.078 nan 8.150 nan 0.000 0.498 17 S N -0.994 114.633 115.700 -0.122 0.000 2.601 17 S HA 0.499 4.969 4.470 -0.000 0.000 0.271 17 S C -0.484 174.029 174.600 -0.145 0.000 1.305 17 S CA -0.241 57.872 58.200 -0.144 0.000 1.022 17 S CB 0.888 64.016 63.200 -0.120 0.000 0.940 17 S HN 0.701 nan 8.310 nan 0.000 0.525 18 L N 2.249 123.367 121.223 -0.175 0.000 2.381 18 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 18 L C -0.892 175.870 176.870 -0.180 0.000 0.997 18 L CA -0.124 54.613 54.840 -0.172 0.000 0.818 18 L CB 1.789 43.730 42.059 -0.196 0.000 1.310 18 L HN 0.656 nan 8.230 nan 0.000 0.416 19 Q N 4.944 124.643 119.800 -0.168 0.000 2.263 19 Q HA 0.485 4.825 4.340 -0.000 0.000 0.266 19 Q C -2.159 173.732 176.000 -0.183 0.000 1.002 19 Q CA -0.544 55.155 55.803 -0.173 0.000 0.790 19 Q CB 1.791 30.450 28.738 -0.132 0.000 1.272 19 Q HN 0.784 nan 8.270 nan 0.000 0.435 20 L N 4.044 125.132 121.223 -0.226 0.000 2.305 20 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 20 L C 0.091 176.952 176.870 -0.015 0.000 1.013 20 L CA -0.683 54.075 54.840 -0.137 0.000 0.819 20 L CB 1.558 43.489 42.059 -0.213 0.000 1.227 20 L HN 0.458 nan 8.230 nan 0.000 0.417 21 R N 1.590 122.059 120.500 -0.051 0.000 2.531 21 R HA 0.512 4.852 4.340 -0.000 0.000 0.273 21 R C -0.775 175.716 176.300 0.318 0.000 1.070 21 R CA -0.351 55.649 56.100 -0.166 0.000 1.112 21 R CB 1.624 31.667 30.300 -0.427 0.000 1.049 21 R HN 0.572 nan 8.270 nan 0.000 0.508 22 c N 2.485 121.460 118.600 0.626 0.000 2.716 22 c HA 0.384 4.954 4.570 -0.000 0.000 0.366 22 c C -1.376 172.983 174.090 0.448 0.000 1.073 22 c CA -0.858 55.761 56.329 0.483 0.000 1.260 22 c CB 0.966 43.738 42.510 0.438 0.000 1.755 22 c HN 0.678 nan 8.230 nan 0.000 0.475 23 K N 4.249 124.825 120.400 0.293 0.000 2.207 23 K HA 0.553 4.873 4.320 -0.000 0.000 0.255 23 K C -1.127 175.602 176.600 0.214 0.000 0.941 23 K CA -0.264 56.145 56.287 0.204 0.000 0.825 23 K CB 1.931 34.505 32.500 0.122 0.000 1.119 23 K HN 0.821 nan 8.250 nan 0.000 0.430 24 Y N -1.878 118.487 120.300 0.108 0.000 2.462 24 Y HA 0.561 5.111 4.550 -0.000 0.000 0.346 24 Y C -0.568 175.397 175.900 0.108 0.000 0.976 24 Y CA -1.061 57.098 58.100 0.098 0.000 1.044 24 Y CB 1.793 40.306 38.460 0.088 0.000 1.230 24 Y HN 0.442 nan 8.280 nan 0.000 0.455 25 S N 3.921 119.740 115.700 0.199 0.000 2.733 25 S HA 0.631 5.101 4.470 -0.000 0.000 0.307 25 S C -1.715 173.088 174.600 0.337 0.000 1.127 25 S CA -0.590 57.690 58.200 0.133 0.000 1.097 25 S CB 0.614 63.859 63.200 0.074 0.000 1.003 25 S HN 0.906 nan 8.310 nan 0.000 0.477 26 Y N 1.827 122.255 120.300 0.215 0.000 2.333 26 Y HA 0.380 4.929 4.550 -0.000 0.000 0.319 26 Y C 0.568 176.560 175.900 0.153 0.000 1.200 26 Y CA -0.543 57.664 58.100 0.180 0.000 1.084 26 Y CB 1.262 39.843 38.460 0.203 0.000 1.268 26 Y HN 0.585 nan 8.280 nan 0.000 0.422 27 S N 3.264 118.799 115.700 -0.276 0.000 2.348 27 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 27 S C 1.154 175.634 174.600 -0.201 0.000 1.033 27 S CA 1.186 59.266 58.200 -0.200 0.000 1.010 27 S CB -0.322 62.752 63.200 -0.210 0.000 0.891 27 S HN 0.772 nan 8.310 nan 0.000 0.442 28 A N 1.534 124.067 122.820 -0.478 0.000 2.281 28 A HA 0.388 4.708 4.320 -0.000 0.000 0.271 28 A C 0.547 178.189 177.584 0.097 0.000 1.196 28 A CA -0.201 51.733 52.037 -0.173 0.000 0.807 28 A CB -0.465 18.437 19.000 -0.164 0.000 1.138 28 A HN 0.261 nan 8.150 nan 0.000 0.506 29 T N 3.050 117.638 114.554 0.056 0.000 2.831 29 T HA 0.315 4.665 4.350 -0.000 0.000 0.291 29 T C -2.234 172.290 174.700 -0.294 0.000 0.981 29 T CA 0.085 62.096 62.100 -0.147 0.000 1.174 29 T CB -0.192 68.519 68.868 -0.262 0.000 0.929 29 T HN 0.474 nan 8.240 nan 0.000 0.532 30 P HA 0.242 nan 4.420 nan 0.000 0.287 30 P C -1.334 175.428 177.300 -0.897 0.000 1.281 30 P CA -0.464 62.291 63.100 -0.576 0.000 0.781 30 P CB 0.388 31.723 31.700 -0.610 0.000 0.903 31 Y N 3.128 123.175 120.300 -0.421 0.000 2.575 31 Y HA 0.353 4.903 4.550 -0.000 0.000 0.326 31 Y C 0.503 176.072 175.900 -0.552 0.000 0.979 31 Y CA -0.783 57.062 58.100 -0.425 0.000 1.286 31 Y CB 1.086 39.428 38.460 -0.196 0.000 1.093 31 Y HN 0.111 nan 8.280 nan 0.000 0.501 32 L N 3.986 124.779 121.223 -0.716 0.000 2.343 32 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 32 L C -0.851 175.605 176.870 -0.689 0.000 1.056 32 L CA -0.577 53.834 54.840 -0.715 0.000 0.804 32 L CB 0.861 42.188 42.059 -1.219 0.000 1.203 32 L HN 0.371 nan 8.230 nan 0.000 0.440 33 F N -0.510 119.455 119.950 0.025 0.000 2.664 33 F HA 0.515 5.042 4.527 -0.000 0.000 0.317 33 F C -1.021 174.923 175.800 0.240 0.000 1.108 33 F CA -1.008 57.121 58.000 0.216 0.000 0.957 33 F CB 1.452 40.538 39.000 0.143 0.000 1.365 33 F HN 0.271 nan 8.300 nan 0.000 0.475 34 W N 0.907 122.446 121.300 0.399 0.000 2.781 34 W HA 0.629 5.289 4.660 -0.000 0.000 0.333 34 W C -1.671 174.922 176.519 0.124 0.000 1.047 34 W CA -0.488 57.028 57.345 0.283 0.000 1.236 34 W CB 1.583 31.116 29.460 0.121 0.000 1.394 34 W HN 0.262 nan 8.180 nan 0.000 0.466 35 Y N 2.294 122.890 120.300 0.492 0.000 2.468 35 Y HA 0.661 5.211 4.550 -0.000 0.000 0.342 35 Y C -0.238 175.791 175.900 0.214 0.000 1.021 35 Y CA -1.212 57.087 58.100 0.333 0.000 1.079 35 Y CB 1.915 40.602 38.460 0.378 0.000 1.226 35 Y HN 0.096 nan 8.280 nan 0.000 0.460 36 V N 3.478 123.445 119.914 0.089 0.000 2.628 36 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 36 V C -1.228 174.668 176.094 -0.331 0.000 1.045 36 V CA -0.485 61.562 62.300 -0.421 0.000 0.905 36 V CB 1.801 33.189 31.823 -0.725 0.000 0.997 36 V HN 0.878 nan 8.190 nan 0.000 0.436 37 Q N 5.001 124.544 119.800 -0.428 0.000 2.394 37 Q HA 0.428 4.768 4.340 -0.000 0.000 0.261 37 Q C -1.965 173.850 176.000 -0.309 0.000 1.023 37 Q CA -0.594 55.078 55.803 -0.219 0.000 0.720 37 Q CB 1.235 30.012 28.738 0.066 0.000 1.241 37 Q HN 0.794 nan 8.270 nan 0.000 0.483 38 Y N 3.466 123.748 120.300 -0.029 0.000 2.309 38 Y HA 0.294 4.844 4.550 -0.000 0.000 0.327 38 Y C -1.836 174.064 175.900 0.002 0.000 1.172 38 Y CA -2.110 55.979 58.100 -0.017 0.000 1.280 38 Y CB 0.250 38.711 38.460 0.001 0.000 1.234 38 Y HN 0.590 nan 8.280 nan 0.000 0.512 39 P HA -0.127 nan 4.420 nan 0.000 0.262 39 P C -0.382 176.963 177.300 0.076 0.000 1.151 39 P CA 0.930 64.085 63.100 0.091 0.000 0.757 39 P CB 0.244 31.995 31.700 0.085 0.000 0.754 40 R N -0.238 120.291 120.500 0.048 0.000 3.641 40 R HA -0.235 4.105 4.340 -0.000 0.000 0.286 40 R C 0.080 176.402 176.300 0.038 0.000 1.153 40 R CA 0.795 56.915 56.100 0.034 0.000 0.775 40 R CB -1.862 28.456 30.300 0.030 0.000 1.215 40 R HN 0.644 nan 8.270 nan 0.000 0.474 41 Q N -1.586 118.241 119.800 0.046 0.000 2.553 41 Q HA 0.592 4.932 4.340 -0.000 0.000 0.293 41 Q C 0.248 176.261 176.000 0.021 0.000 1.038 41 Q CA -0.452 55.381 55.803 0.050 0.000 0.777 41 Q CB 2.176 30.976 28.738 0.104 0.000 1.487 41 Q HN 0.216 nan 8.270 nan 0.000 0.426 42 G N 0.615 109.426 108.800 0.018 0.000 2.547 42 G HA2 0.517 4.476 3.960 -0.000 0.000 0.291 42 G HA3 0.517 4.476 3.960 -0.000 0.000 0.291 42 G C -2.593 172.310 174.900 0.005 0.000 1.211 42 G CA -1.067 44.020 45.100 -0.021 0.000 0.950 42 G HN 0.249 nan 8.290 nan 0.000 0.504 43 P HA 0.231 nan 4.420 nan 0.000 0.276 43 P C -0.715 176.741 177.300 0.259 0.000 1.230 43 P CA 0.104 63.244 63.100 0.068 0.000 0.776 43 P CB 0.881 32.496 31.700 -0.142 0.000 0.888 44 Q N 1.420 121.405 119.800 0.309 0.000 2.337 44 Q HA 0.460 4.800 4.340 -0.000 0.000 0.266 44 Q C -0.802 175.298 176.000 0.168 0.000 1.023 44 Q CA -1.085 54.874 55.803 0.259 0.000 0.829 44 Q CB 1.684 30.524 28.738 0.171 0.000 1.306 44 Q HN 0.300 nan 8.270 nan 0.000 0.449 45 L N 2.753 123.952 121.223 -0.040 0.000 2.455 45 L HA -0.002 4.338 4.340 -0.000 0.000 0.272 45 L C -0.302 176.481 176.870 -0.145 0.000 1.174 45 L CA 0.582 55.167 54.840 -0.424 0.000 0.869 45 L CB 0.409 42.286 42.059 -0.303 0.000 1.130 45 L HN 0.768 nan 8.230 nan 0.000 0.474 46 L N 5.227 126.373 121.223 -0.129 0.000 2.356 46 L HA 0.414 4.754 4.340 -0.000 0.000 0.193 46 L C -0.292 176.599 176.870 0.035 0.000 1.087 46 L CA 0.891 55.716 54.840 -0.025 0.000 0.817 46 L CB 0.028 42.046 42.059 -0.068 0.000 1.035 46 L HN 0.698 nan 8.230 nan 0.000 0.482 47 L N -3.212 118.062 121.223 0.085 0.000 2.838 47 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 47 L C -1.144 175.848 176.870 0.203 0.000 1.040 47 L CA -1.141 53.774 54.840 0.125 0.000 0.906 47 L CB 1.399 43.539 42.059 0.136 0.000 1.501 47 L HN 0.091 nan 8.230 nan 0.000 0.407 48 K N -0.238 120.224 120.400 0.104 0.000 2.536 48 K HA 0.715 5.035 4.320 -0.000 0.000 0.269 48 K C -2.124 174.382 176.600 -0.157 0.000 0.965 48 K CA -0.816 55.407 56.287 -0.107 0.000 0.860 48 K CB 2.633 34.915 32.500 -0.364 0.000 1.423 48 K HN 0.761 nan 8.250 nan 0.000 0.438 49 Y N 1.890 121.895 120.300 -0.492 0.000 2.354 49 Y HA 0.356 4.906 4.550 -0.000 0.000 0.330 49 Y C -1.042 174.605 175.900 -0.423 0.000 1.011 49 Y CA -0.547 57.301 58.100 -0.421 0.000 1.099 49 Y CB 1.129 39.396 38.460 -0.322 0.000 1.179 49 Y HN 0.684 nan 8.280 nan 0.000 0.442 50 Y N 2.329 121.946 120.300 -1.140 0.000 2.439 50 Y HA 0.378 4.928 4.550 -0.000 0.000 0.281 50 Y C 0.894 176.066 175.900 -1.214 0.000 1.145 50 Y CA 0.394 57.975 58.100 -0.865 0.000 1.252 50 Y CB -0.142 38.121 38.460 -0.329 0.000 1.271 50 Y HN 0.579 nan 8.280 nan 0.000 0.516 51 S N -2.008 113.263 115.700 -0.715 0.000 2.727 51 S HA 0.683 5.153 4.470 -0.000 0.000 0.278 51 S C 0.229 174.823 174.600 -0.011 0.000 1.186 51 S CA -0.432 57.560 58.200 -0.345 0.000 0.836 51 S CB 1.776 64.897 63.200 -0.130 0.000 1.186 51 S HN 1.002 nan 8.310 nan 0.000 0.499 52 G N 1.058 109.936 108.800 0.130 0.000 2.498 52 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.245 52 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.245 52 G C -0.612 174.428 174.900 0.234 0.000 1.204 52 G CA 0.241 45.432 45.100 0.151 0.000 0.933 52 G HN 1.183 nan 8.290 nan 0.000 0.574 53 D N 2.763 123.271 120.400 0.181 0.000 2.554 53 D HA 0.172 4.812 4.640 -0.000 0.000 0.251 53 D C 0.088 176.527 176.300 0.232 0.000 1.213 53 D CA -0.434 53.666 54.000 0.167 0.000 0.900 53 D CB 1.020 41.893 40.800 0.122 0.000 1.135 53 D HN 0.190 nan 8.370 nan 0.000 0.522 54 P HA -0.092 nan 4.420 nan 0.000 0.228 54 P C 0.121 177.469 177.300 0.080 0.000 1.151 54 P CA 0.291 63.446 63.100 0.091 0.000 0.770 54 P CB 0.420 32.166 31.700 0.077 0.000 0.786 55 V N 2.401 122.378 119.914 0.104 0.000 2.334 55 V HA 0.194 4.314 4.120 -0.000 0.000 0.281 55 V C 0.475 176.638 176.094 0.116 0.000 1.016 55 V CA -0.906 61.447 62.300 0.088 0.000 0.832 55 V CB 1.741 33.593 31.823 0.047 0.000 0.999 55 V HN -0.095 nan 8.190 nan 0.000 0.439 56 V N 2.859 122.859 119.914 0.143 0.000 2.612 56 V HA 0.704 4.824 4.120 -0.000 0.000 0.301 56 V C -0.458 175.686 176.094 0.083 0.000 1.046 56 V CA -0.637 61.749 62.300 0.142 0.000 0.946 56 V CB 1.870 33.834 31.823 0.235 0.000 1.003 56 V HN 0.689 nan 8.190 nan 0.000 0.459 57 Q N 1.874 121.715 119.800 0.069 0.000 2.266 57 Q HA 0.779 5.119 4.340 -0.000 0.000 0.261 57 Q C 0.114 176.156 176.000 0.070 0.000 0.985 57 Q CA 0.128 55.965 55.803 0.056 0.000 0.873 57 Q CB 2.115 30.879 28.738 0.042 0.000 1.306 57 Q HN 1.185 nan 8.270 nan 0.000 0.447 58 G N -0.130 108.726 108.800 0.093 0.000 3.105 58 G HA2 0.591 4.551 3.960 -0.000 0.000 0.277 58 G HA3 0.591 4.551 3.960 -0.000 0.000 0.277 58 G C -0.638 174.346 174.900 0.139 0.000 1.375 58 G CA -0.548 44.621 45.100 0.114 0.000 0.962 58 G HN 0.349 nan 8.290 nan 0.000 0.541 59 V N 0.203 120.211 119.914 0.155 0.000 3.237 59 V HA 0.149 4.269 4.120 -0.000 0.000 0.305 59 V C 0.970 177.228 176.094 0.274 0.000 1.096 59 V CA 0.222 62.624 62.300 0.170 0.000 1.130 59 V CB 0.700 32.614 31.823 0.153 0.000 1.048 59 V HN 0.888 nan 8.190 nan 0.000 0.484 60 N N 1.204 120.033 118.700 0.215 0.000 2.716 60 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 60 N C 0.793 176.321 175.510 0.031 0.000 1.033 60 N CA 1.142 54.315 53.050 0.205 0.000 0.727 60 N CB -1.188 37.534 38.487 0.391 0.000 0.950 60 N HN 1.574 nan 8.380 nan 0.000 0.541 61 G N -1.641 107.157 108.800 -0.003 0.000 2.305 61 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.287 61 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.287 61 G C -0.100 174.626 174.900 -0.290 0.000 1.036 61 G CA 0.320 45.343 45.100 -0.130 0.000 0.887 61 G HN 0.425 nan 8.290 nan 0.000 0.505 62 F N 0.208 120.135 119.950 -0.039 0.000 2.458 62 F HA 0.668 5.195 4.527 -0.000 0.000 0.330 62 F C 0.597 176.336 175.800 -0.102 0.000 1.082 62 F CA -0.395 57.549 58.000 -0.094 0.000 0.995 62 F CB 1.731 40.684 39.000 -0.079 0.000 1.170 62 F HN 0.475 nan 8.300 nan 0.000 0.478 63 E N 1.346 121.580 120.200 0.056 0.000 2.390 63 E HA 0.847 5.197 4.350 -0.000 0.000 0.280 63 E C -2.028 174.492 176.600 -0.133 0.000 0.992 63 E CA -1.322 55.063 56.400 -0.024 0.000 0.790 63 E CB 2.004 31.684 29.700 -0.034 0.000 1.248 63 E HN 0.670 nan 8.360 nan 0.000 0.447 64 A N 1.298 124.023 122.820 -0.159 0.000 2.556 64 A HA 0.695 5.015 4.320 -0.000 0.000 0.294 64 A C -1.464 176.034 177.584 -0.144 0.000 1.091 64 A CA -0.690 51.163 52.037 -0.307 0.000 0.704 64 A CB 2.095 20.651 19.000 -0.739 0.000 1.300 64 A HN 0.707 nan 8.150 nan 0.000 0.406 65 E N 0.731 120.867 120.200 -0.107 0.000 2.246 65 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 65 E C -1.834 174.878 176.600 0.186 0.000 0.880 65 E CA -0.523 55.901 56.400 0.041 0.000 0.762 65 E CB 1.184 30.881 29.700 -0.006 0.000 1.180 65 E HN 0.561 nan 8.360 nan 0.000 0.416 66 F N 3.956 123.943 119.950 0.061 0.000 2.420 66 F HA 0.385 4.912 4.527 -0.000 0.000 0.352 66 F C -0.544 175.201 175.800 -0.091 0.000 1.108 66 F CA -0.290 57.688 58.000 -0.036 0.000 1.162 66 F CB 1.542 40.066 39.000 -0.794 0.000 1.118 66 F HN 0.276 nan 8.300 nan 0.000 0.510 67 S N 6.473 121.665 115.700 -0.847 0.000 2.664 67 S HA 0.214 4.684 4.470 -0.000 0.000 0.262 67 S C 0.816 174.943 174.600 -0.788 0.000 1.229 67 S CA -0.748 57.022 58.200 -0.717 0.000 1.151 67 S CB 0.654 63.646 63.200 -0.346 0.000 1.054 67 S HN 0.946 nan 8.310 nan 0.000 0.483 68 K N 3.449 123.282 120.400 -0.945 0.000 2.032 68 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 68 K C 2.076 178.564 176.600 -0.187 0.000 1.048 68 K CA 2.561 58.635 56.287 -0.355 0.000 0.927 68 K CB -0.411 32.060 32.500 -0.048 0.000 0.712 68 K HN 0.677 nan 8.250 nan 0.000 0.441 69 S N 0.536 116.124 115.700 -0.187 0.000 2.354 69 S HA -0.231 4.239 4.470 -0.000 0.000 0.219 69 S C 1.941 176.455 174.600 -0.143 0.000 1.035 69 S CA 1.657 59.781 58.200 -0.126 0.000 1.037 69 S CB -0.996 62.142 63.200 -0.104 0.000 0.956 69 S HN 0.510 nan 8.310 nan 0.000 0.428 70 N N 1.047 119.646 118.700 -0.167 0.000 2.550 70 N HA 0.026 4.766 4.740 -0.000 0.000 0.186 70 N C -0.113 175.279 175.510 -0.196 0.000 1.110 70 N CA 0.772 53.732 53.050 -0.151 0.000 0.912 70 N CB -0.451 37.953 38.487 -0.138 0.000 0.968 70 N HN 0.395 nan 8.380 nan 0.000 0.448 71 S N -1.015 114.521 115.700 -0.273 0.000 3.682 71 S HA -0.165 4.304 4.470 -0.000 0.000 0.354 71 S C -0.335 174.082 174.600 -0.304 0.000 1.034 71 S CA 0.685 58.571 58.200 -0.524 0.000 1.084 71 S CB -2.074 60.766 63.200 -0.599 0.000 0.903 71 S HN 0.721 nan 8.310 nan 0.000 0.470 72 S N -0.170 115.492 115.700 -0.063 0.000 2.671 72 S HA 0.899 5.369 4.470 -0.000 0.000 0.299 72 S C -0.897 173.850 174.600 0.246 0.000 1.116 72 S CA -0.855 57.354 58.200 0.016 0.000 0.912 72 S CB 2.075 64.984 63.200 -0.485 0.000 1.130 72 S HN 0.575 nan 8.310 nan 0.000 0.501 73 F N 1.309 121.325 119.950 0.109 0.000 2.706 73 F HA 0.358 4.885 4.527 -0.000 0.000 0.365 73 F C -0.593 175.524 175.800 0.529 0.000 1.469 73 F CA -0.513 57.647 58.000 0.267 0.000 1.110 73 F CB 0.007 39.190 39.000 0.305 0.000 1.893 73 F HN 0.844 nan 8.300 nan 0.000 0.573 74 H N 1.822 121.038 119.070 0.243 0.000 2.815 74 H HA 0.346 4.902 4.556 -0.000 0.000 0.350 74 H C -0.398 174.850 175.328 -0.133 0.000 1.080 74 H CA -0.554 55.582 56.048 0.146 0.000 1.433 74 H CB 1.536 31.335 29.762 0.063 0.000 1.432 74 H HN 0.351 nan 8.280 nan 0.000 0.592 75 L N 2.642 123.722 121.223 -0.239 0.000 2.360 75 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 75 L C -0.313 176.342 176.870 -0.358 0.000 1.057 75 L CA -0.320 54.117 54.840 -0.672 0.000 0.803 75 L CB 1.164 42.253 42.059 -1.616 0.000 1.207 75 L HN 0.666 nan 8.230 nan 0.000 0.445 76 R N 2.944 123.293 120.500 -0.252 0.000 2.643 76 R HA 0.497 4.836 4.340 -0.000 0.000 0.269 76 R C -1.790 174.391 176.300 -0.199 0.000 1.037 76 R CA -0.861 55.128 56.100 -0.186 0.000 0.894 76 R CB 1.574 31.788 30.300 -0.144 0.000 1.238 76 R HN 0.712 nan 8.270 nan 0.000 0.459 77 K N 1.961 122.187 120.400 -0.290 0.000 2.482 77 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 77 K C -0.089 176.323 176.600 -0.315 0.000 0.936 77 K CA -0.197 55.812 56.287 -0.464 0.000 0.791 77 K CB 1.912 33.917 32.500 -0.826 0.000 1.213 77 K HN 0.653 nan 8.250 nan 0.000 0.428 78 A N 2.258 124.917 122.820 -0.267 0.000 1.930 78 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 78 A C 0.664 178.128 177.584 -0.202 0.000 1.175 78 A CA 1.369 53.291 52.037 -0.193 0.000 0.627 78 A CB -0.034 18.878 19.000 -0.146 0.000 0.815 78 A HN 0.465 nan 8.150 nan 0.000 0.443 79 S N -0.307 115.233 115.700 -0.267 0.000 2.737 79 S HA 0.471 4.941 4.470 -0.000 0.000 0.269 79 S C -0.553 173.731 174.600 -0.526 0.000 1.150 79 S CA -0.260 57.754 58.200 -0.311 0.000 1.077 79 S CB 0.648 63.710 63.200 -0.230 0.000 1.075 79 S HN 0.960 nan 8.310 nan 0.000 0.476 80 V N 3.423 123.072 119.914 -0.442 0.000 2.834 80 V HA 0.712 4.832 4.120 -0.000 0.000 0.301 80 V C -0.219 175.563 176.094 -0.520 0.000 1.066 80 V CA -0.138 61.909 62.300 -0.422 0.000 1.052 80 V CB 0.821 32.522 31.823 -0.204 0.000 1.021 80 V HN 0.874 nan 8.190 nan 0.000 0.480 81 H N 2.036 121.103 119.070 -0.004 0.000 2.864 81 H HA 0.554 5.110 4.556 -0.000 0.000 0.354 81 H C 0.834 176.189 175.328 0.045 0.000 1.208 81 H CA -0.729 55.326 56.048 0.012 0.000 1.191 81 H CB 1.751 31.518 29.762 0.008 0.000 1.889 81 H HN 0.555 nan 8.280 nan 0.000 0.574 82 R N 0.195 120.804 120.500 0.183 0.000 2.091 82 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 82 R C 1.919 178.305 176.300 0.143 0.000 1.136 82 R CA 1.767 57.941 56.100 0.124 0.000 0.959 82 R CB -0.085 30.265 30.300 0.084 0.000 0.856 82 R HN 0.431 nan 8.270 nan 0.000 0.437 83 S N 1.038 116.826 115.700 0.148 0.000 2.402 83 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 83 S C 1.022 175.782 174.600 0.266 0.000 1.030 83 S CA 1.474 59.755 58.200 0.135 0.000 1.003 83 S CB -0.224 63.035 63.200 0.099 0.000 0.813 83 S HN 0.358 nan 8.310 nan 0.000 0.477 84 D N 1.407 121.994 120.400 0.311 0.000 2.363 84 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 84 D C 0.199 176.768 176.300 0.448 0.000 0.994 84 D CA 0.274 54.546 54.000 0.454 0.000 0.890 84 D CB -0.181 40.831 40.800 0.353 0.000 0.906 84 D HN 0.187 nan 8.370 nan 0.000 0.530 85 S N 0.492 116.378 115.700 0.309 0.000 2.509 85 S HA 0.419 4.889 4.470 -0.000 0.000 0.287 85 S C 0.350 175.103 174.600 0.255 0.000 1.248 85 S CA -0.151 58.198 58.200 0.248 0.000 1.089 85 S CB 0.716 64.014 63.200 0.163 0.000 0.900 85 S HN 0.381 nan 8.310 nan 0.000 0.496 86 A N 3.506 126.439 122.820 0.187 0.000 2.526 86 A HA 0.612 4.932 4.320 -0.000 0.000 0.306 86 A C -1.607 175.900 177.584 -0.128 0.000 1.088 86 A CA -0.693 51.316 52.037 -0.045 0.000 0.600 86 A CB 0.595 19.359 19.000 -0.394 0.000 1.423 86 A HN 0.515 nan 8.150 nan 0.000 0.582 87 V N 0.896 120.615 119.914 -0.326 0.000 2.370 87 V HA 0.508 4.628 4.120 -0.000 0.000 0.283 87 V C -1.406 174.335 176.094 -0.588 0.000 1.023 87 V CA -0.195 61.906 62.300 -0.332 0.000 0.857 87 V CB 0.736 32.395 31.823 -0.273 0.000 0.985 87 V HN 0.623 nan 8.190 nan 0.000 0.443 88 Y N 4.583 124.698 120.300 -0.309 0.000 2.335 88 Y HA 0.620 5.170 4.550 -0.000 0.000 0.339 88 Y C -0.273 175.563 175.900 -0.107 0.000 0.987 88 Y CA -0.630 57.410 58.100 -0.101 0.000 1.140 88 Y CB 1.206 39.678 38.460 0.020 0.000 1.173 88 Y HN 0.499 nan 8.280 nan 0.000 0.486 89 F N 2.159 122.376 119.950 0.446 0.000 2.458 89 F HA 0.458 4.985 4.527 -0.000 0.000 0.336 89 F C 0.040 175.907 175.800 0.111 0.000 1.114 89 F CA -0.992 57.203 58.000 0.324 0.000 0.987 89 F CB 1.094 40.316 39.000 0.370 0.000 1.130 89 F HN 0.418 nan 8.300 nan 0.000 0.458 90 c N 3.501 122.001 118.600 -0.166 0.000 2.365 90 c HA 0.938 5.508 4.570 -0.000 0.000 0.351 90 c C -0.243 173.729 174.090 -0.196 0.000 1.240 90 c CA -0.161 55.712 56.329 -0.759 0.000 2.062 90 c CB -0.618 41.353 42.510 -0.899 0.000 2.387 90 c HN 0.941 nan 8.230 nan 0.000 0.537 91 A N 4.461 127.187 122.820 -0.157 0.000 2.520 91 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 91 A C -1.327 176.239 177.584 -0.031 0.000 1.051 91 A CA -0.403 51.526 52.037 -0.180 0.000 0.690 91 A CB 1.482 20.162 19.000 -0.533 0.000 1.281 91 A HN 1.345 nan 8.150 nan 0.000 0.402 92 V N 1.653 121.496 119.914 -0.119 0.000 2.604 92 V HA 0.670 4.790 4.120 -0.000 0.000 0.305 92 V C 0.646 176.651 176.094 -0.149 0.000 1.043 92 V CA -0.130 62.088 62.300 -0.136 0.000 0.888 92 V CB 1.883 33.521 31.823 -0.308 0.000 0.995 92 V HN 1.180 nan 8.190 nan 0.000 0.429 100 P HA 0.239 nan 4.420 nan 0.000 0.266 100 P C -2.619 174.728 177.300 0.077 0.000 1.215 100 P CA -0.474 62.720 63.100 0.156 0.000 0.763 100 P CB -0.024 31.736 31.700 0.099 0.000 0.806 101 P HA 0.069 nan 4.420 nan 0.000 0.269 101 P C -1.462 175.827 177.300 -0.018 0.000 1.215 101 P CA -0.906 62.192 63.100 -0.004 0.000 0.780 101 P CB -0.583 31.085 31.700 -0.054 0.000 0.898 102 P HA 0.127 nan 4.420 nan 0.000 0.253 102 P C -0.462 176.799 177.300 -0.065 0.000 1.459 102 P CA 0.379 63.441 63.100 -0.064 0.000 0.908 102 P CB 0.248 31.909 31.700 -0.064 0.000 1.470 103 L N 0.179 121.374 121.223 -0.047 0.000 2.399 103 L HA 0.401 4.741 4.340 -0.000 0.000 0.266 103 L C 0.558 177.370 176.870 -0.097 0.000 1.114 103 L CA -0.850 53.956 54.840 -0.057 0.000 0.804 103 L CB 1.036 43.080 42.059 -0.026 0.000 1.146 103 L HN -0.066 nan 8.230 nan 0.000 0.451 104 L N 1.283 122.420 121.223 -0.143 0.000 2.356 104 L HA 0.427 4.767 4.340 -0.000 0.000 0.277 104 L C -0.644 176.072 176.870 -0.257 0.000 0.996 104 L CA -0.209 54.469 54.840 -0.270 0.000 0.822 104 L CB 2.183 43.975 42.059 -0.445 0.000 1.256 104 L HN 0.596 nan 8.230 nan 0.000 0.413 105 T N 4.151 118.547 114.554 -0.263 0.000 2.758 105 T HA 0.451 4.801 4.350 -0.000 0.000 0.285 105 T C -0.368 174.178 174.700 -0.257 0.000 0.981 105 T CA -0.137 61.870 62.100 -0.155 0.000 0.965 105 T CB 0.365 69.198 68.868 -0.060 0.000 0.927 105 T HN 0.130 nan 8.240 nan 0.000 0.448 106 F N 1.430 121.312 119.950 -0.112 0.000 2.370 106 F HA 0.588 5.115 4.527 -0.000 0.000 0.324 106 F C 1.375 177.176 175.800 0.003 0.000 1.116 106 F CA -0.255 57.682 58.000 -0.105 0.000 1.123 106 F CB 0.787 39.621 39.000 -0.277 0.000 1.238 106 F HN 0.617 nan 8.300 nan 0.000 0.536 107 G N -0.300 108.683 108.800 0.306 0.000 2.557 107 G HA2 0.328 4.288 3.960 -0.000 0.000 0.292 107 G HA3 0.328 4.288 3.960 -0.000 0.000 0.292 107 G C 0.430 175.547 174.900 0.363 0.000 1.237 107 G CA -0.235 45.020 45.100 0.258 0.000 0.978 107 G HN 0.677 nan 8.290 nan 0.000 0.498 108 S N -1.202 114.653 115.700 0.258 0.000 2.555 108 S HA 0.354 4.824 4.470 -0.000 0.000 0.230 108 S C 1.335 176.105 174.600 0.283 0.000 0.978 108 S CA 0.553 58.900 58.200 0.245 0.000 0.934 108 S CB -0.707 62.579 63.200 0.144 0.000 0.766 108 S HN 2.294 nan 8.310 nan 0.000 0.533 109 G N -0.246 108.684 108.800 0.218 0.000 2.758 109 G HA2 0.015 3.975 3.960 -0.000 0.000 0.686 109 G HA3 0.015 3.975 3.960 -0.000 0.000 0.686 109 G C -0.642 174.167 174.900 -0.153 0.000 1.389 109 G CA -0.490 44.418 45.100 -0.320 0.000 0.845 109 G HN 0.536 nan 8.290 nan 0.000 0.572 110 T N 1.045 115.484 114.554 -0.193 0.000 2.991 110 T HA 0.515 4.865 4.350 -0.000 0.000 0.303 110 T C -0.051 174.639 174.700 -0.016 0.000 1.015 110 T CA -0.622 61.464 62.100 -0.023 0.000 1.007 110 T CB 1.744 70.662 68.868 0.084 0.000 1.034 110 T HN 0.733 nan 8.240 nan 0.000 0.446 111 K N 3.078 123.478 120.400 0.000 0.000 2.248 111 K HA 0.586 4.906 4.320 -0.000 0.000 0.281 111 K C -0.901 175.740 176.600 0.069 0.000 1.054 111 K CA -0.487 55.815 56.287 0.026 0.000 0.903 111 K CB 0.592 33.100 32.500 0.013 0.000 1.077 111 K HN 0.329 nan 8.250 nan 0.000 0.474 112 V N 6.781 126.774 119.914 0.133 0.000 2.398 112 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 112 V C -0.166 175.992 176.094 0.106 0.000 1.026 112 V CA -0.746 61.622 62.300 0.114 0.000 0.868 112 V CB 1.282 33.189 31.823 0.139 0.000 0.982 112 V HN 0.673 nan 8.190 nan 0.000 0.443 113 I N 5.340 125.947 120.570 0.062 0.000 2.382 113 I HA 0.476 4.646 4.170 -0.000 0.000 0.286 113 I C -0.465 175.678 176.117 0.042 0.000 1.002 113 I CA -0.755 60.579 61.300 0.057 0.000 1.135 113 I CB 1.900 39.924 38.000 0.040 0.000 1.288 113 I HN 0.360 nan 8.210 nan 0.000 0.448 114 V N 7.666 127.612 119.914 0.053 0.000 2.435 114 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 114 V C 0.073 176.188 176.094 0.035 0.000 1.030 114 V CA -0.425 61.897 62.300 0.037 0.000 0.881 114 V CB 1.644 33.496 31.823 0.048 0.000 0.983 114 V HN 0.564 nan 8.190 nan 0.000 0.445 115 L N 0.000 121.236 121.223 0.022 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.852 54.840 0.021 0.000 0.813 115 L CB 0.000 42.066 42.059 0.012 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502