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 2qzi_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKLINTTWT HQELVNNQLD NTDAFLVETY SAGNTDVVFT QAPKHYELLI DATA SEQUENCE SNKHRAVKDN ELEVIREFFL KRKIDKDIVL XDKLRTVHTD KLIEISFPTT DATA SEQUENCE V 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.010 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 L N 4.402 125.433 121.223 -0.320 0.000 2.361 3 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 3 L C 0.259 177.054 176.870 -0.124 0.000 1.113 3 L CA -0.040 54.581 54.840 -0.364 0.000 0.849 3 L CB 0.063 41.469 42.059 -1.088 0.000 1.155 3 L HN 0.409 nan 8.230 nan 0.000 0.452 4 I N 4.104 124.707 120.570 0.054 0.000 2.362 4 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 4 I C 0.535 176.708 176.117 0.093 0.000 0.994 4 I CA -0.669 60.683 61.300 0.087 0.000 1.158 4 I CB 1.531 39.572 38.000 0.069 0.000 1.315 4 I HN 0.517 nan 8.210 nan 0.000 0.451 5 N N 5.030 123.717 118.700 -0.022 0.000 2.429 5 N HA -0.007 4.733 4.740 -0.000 0.000 0.271 5 N C 0.718 176.165 175.510 -0.104 0.000 1.272 5 N CA 0.374 53.165 53.050 -0.432 0.000 0.921 5 N CB 0.841 39.173 38.487 -0.258 0.000 1.128 5 N HN 0.709 nan 8.380 nan 0.000 0.481 6 T N -0.807 113.647 114.554 -0.166 0.000 3.129 6 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 6 T C 1.423 176.081 174.700 -0.071 0.000 1.018 6 T CA -0.276 61.832 62.100 0.014 0.000 0.903 6 T CB -0.081 68.758 68.868 -0.048 0.000 1.067 6 T HN 0.285 nan 8.240 nan 0.000 0.549 7 T N 2.081 116.606 114.554 -0.049 0.000 2.653 7 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 7 T C 1.842 176.576 174.700 0.056 0.000 1.035 7 T CA 1.940 64.044 62.100 0.008 0.000 1.154 7 T CB -0.623 68.263 68.868 0.029 0.000 0.862 7 T HN 0.825 nan 8.240 nan 0.000 0.441 8 W N 2.767 124.085 121.300 0.029 0.000 2.341 8 W HA -0.116 4.544 4.660 -0.000 0.000 0.283 8 W C 0.640 177.186 176.519 0.044 0.000 1.215 8 W CA 1.511 58.876 57.345 0.033 0.000 1.211 8 W CB -1.574 27.896 29.460 0.017 0.000 1.131 8 W HN 0.327 nan 8.180 nan 0.000 0.552 9 T N -1.456 112.470 114.554 -1.046 0.000 3.248 9 T HA 0.183 4.533 4.350 -0.000 0.000 0.271 9 T C -0.651 173.715 174.700 -0.556 0.000 1.005 9 T CA -0.127 61.374 62.100 -0.997 0.000 0.902 9 T CB -0.716 67.302 68.868 -1.416 0.000 1.102 9 T HN 0.152 nan 8.240 nan 0.000 0.548 10 H N 0.805 119.688 119.070 -0.312 0.000 2.674 10 H HA 0.355 4.911 4.556 -0.000 0.000 0.235 10 H C 1.355 176.623 175.328 -0.100 0.000 1.330 10 H CA -0.475 55.468 56.048 -0.176 0.000 1.052 10 H CB 0.535 30.217 29.762 -0.133 0.000 1.954 10 H HN 0.037 nan 8.280 nan 0.000 0.566 11 Q N 0.042 119.815 119.800 -0.045 0.000 2.245 11 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 11 Q C 1.374 177.370 176.000 -0.006 0.000 0.955 11 Q CA 0.830 56.630 55.803 -0.006 0.000 0.870 11 Q CB 0.471 29.206 28.738 -0.006 0.000 0.945 11 Q HN 0.664 nan 8.270 nan 0.000 0.461 12 E N 0.544 120.725 120.200 -0.031 0.000 2.031 12 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 12 E C 1.987 178.585 176.600 -0.002 0.000 0.994 12 E CA 0.919 57.306 56.400 -0.023 0.000 0.800 12 E CB -0.051 29.623 29.700 -0.044 0.000 0.752 12 E HN 0.109 nan 8.360 nan 0.000 0.447 13 L N 0.448 121.677 121.223 0.011 0.000 2.046 13 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 13 L C 2.172 179.060 176.870 0.031 0.000 1.077 13 L CA 1.327 56.186 54.840 0.032 0.000 0.747 13 L CB -0.373 41.733 42.059 0.077 0.000 0.896 13 L HN -0.028 nan 8.230 nan 0.000 0.432 14 V N 0.670 120.609 119.914 0.040 0.000 2.233 14 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 14 V C 2.435 178.542 176.094 0.022 0.000 1.050 14 V CA 2.289 64.609 62.300 0.034 0.000 1.010 14 V CB -0.893 30.958 31.823 0.046 0.000 0.637 14 V HN 0.577 nan 8.190 nan 0.000 0.444 15 N N 0.403 119.115 118.700 0.020 0.000 2.166 15 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 15 N C 1.642 177.158 175.510 0.010 0.000 1.019 15 N CA 1.367 54.427 53.050 0.016 0.000 0.856 15 N CB -0.428 38.067 38.487 0.014 0.000 0.993 15 N HN 0.501 nan 8.380 nan 0.000 0.426 16 N N 1.375 120.079 118.700 0.007 0.000 2.120 16 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 16 N C 1.764 177.275 175.510 0.002 0.000 1.024 16 N CA 0.951 54.003 53.050 0.004 0.000 0.852 16 N CB -0.239 38.249 38.487 0.002 0.000 1.003 16 N HN 0.339 nan 8.380 nan 0.000 0.424 17 Q N 0.516 120.316 119.800 -0.000 0.000 2.083 17 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 17 Q C 2.434 178.426 176.000 -0.014 0.000 0.969 17 Q CA 0.550 56.346 55.803 -0.011 0.000 0.838 17 Q CB -0.386 28.341 28.738 -0.018 0.000 0.900 17 Q HN 0.412 nan 8.270 nan 0.000 0.436 18 L N 0.946 122.167 121.223 -0.004 0.000 2.017 18 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 18 L C 1.785 178.663 176.870 0.012 0.000 1.073 18 L CA 1.227 56.071 54.840 0.007 0.000 0.745 18 L CB -0.420 41.653 42.059 0.023 0.000 0.894 18 L HN 0.088 nan 8.230 nan 0.000 0.432 19 D N -0.440 119.966 120.400 0.011 0.000 2.269 19 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 19 D C 1.283 177.589 176.300 0.009 0.000 0.963 19 D CA 0.910 54.917 54.000 0.011 0.000 0.864 19 D CB -0.050 40.755 40.800 0.009 0.000 0.936 19 D HN 0.347 nan 8.370 nan 0.000 0.505 20 N N -0.757 117.946 118.700 0.005 0.000 2.197 20 N HA 0.063 4.802 4.740 -0.000 0.000 0.228 20 N C -0.231 175.281 175.510 0.003 0.000 1.212 20 N CA 0.098 53.150 53.050 0.004 0.000 0.883 20 N CB 1.919 40.407 38.487 0.002 0.000 1.107 20 N HN -0.061 nan 8.380 nan 0.000 0.519 21 T N 0.234 114.788 114.554 0.001 0.000 2.841 21 T HA 0.081 4.431 4.350 -0.000 0.000 0.296 21 T C 0.059 174.758 174.700 -0.001 0.000 1.166 21 T CA -0.503 61.596 62.100 -0.002 0.000 1.007 21 T CB 1.975 70.833 68.868 -0.017 0.000 1.253 21 T HN 0.080 nan 8.240 nan 0.000 0.511 22 D N 0.475 120.878 120.400 0.004 0.000 2.371 22 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 22 D C 0.864 177.123 176.300 -0.068 0.000 0.986 22 D CA 0.003 54.007 54.000 0.008 0.000 0.899 22 D CB -0.424 40.409 40.800 0.056 0.000 0.902 22 D HN 0.572 nan 8.370 nan 0.000 0.530 23 A N 0.362 123.100 122.820 -0.136 0.000 2.546 23 A HA 0.296 4.616 4.320 -0.000 0.000 0.243 23 A C 0.556 178.060 177.584 -0.134 0.000 1.063 23 A CA -0.271 51.604 52.037 -0.269 0.000 0.757 23 A CB -0.533 18.326 19.000 -0.236 0.000 0.991 23 A HN 0.416 nan 8.150 nan 0.000 0.503 24 F N 1.011 120.885 119.950 -0.126 0.000 2.704 24 F HA 0.544 5.071 4.527 -0.000 0.000 0.304 24 F C -0.025 175.725 175.800 -0.083 0.000 1.094 24 F CA -0.647 57.300 58.000 -0.089 0.000 1.275 24 F CB 0.210 39.161 39.000 -0.082 0.000 1.073 24 F HN 0.357 nan 8.300 nan 0.000 0.586 25 L N 2.120 123.241 121.223 -0.171 0.000 2.410 25 L HA 0.799 5.139 4.340 -0.000 0.000 0.270 25 L C -1.648 175.117 176.870 -0.175 0.000 0.983 25 L CA -0.847 53.949 54.840 -0.074 0.000 0.822 25 L CB 2.231 44.256 42.059 -0.055 0.000 1.285 25 L HN -0.121 nan 8.230 nan 0.000 0.409 26 V N 4.119 124.004 119.914 -0.048 0.000 2.569 26 V HA 0.554 4.673 4.120 -0.000 0.000 0.301 26 V C -0.816 175.324 176.094 0.076 0.000 1.044 26 V CA -0.560 61.721 62.300 -0.031 0.000 0.874 26 V CB 1.781 33.592 31.823 -0.021 0.000 1.002 26 V HN 0.816 nan 8.190 nan 0.000 0.424 27 E N 2.033 122.331 120.200 0.164 0.000 2.317 27 E HA 0.700 5.050 4.350 -0.000 0.000 0.270 27 E C -0.930 175.811 176.600 0.234 0.000 0.885 27 E CA -0.850 55.697 56.400 0.244 0.000 0.760 27 E CB 2.940 32.945 29.700 0.508 0.000 1.227 27 E HN 0.756 nan 8.360 nan 0.000 0.434 28 T N -0.964 113.606 114.554 0.025 0.000 2.885 28 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 28 T C -0.914 173.685 174.700 -0.168 0.000 1.019 28 T CA -0.629 61.443 62.100 -0.046 0.000 1.010 28 T CB 0.758 69.390 68.868 -0.393 0.000 1.022 28 T HN 0.410 nan 8.240 nan 0.000 0.466 29 Y N -0.289 120.007 120.300 -0.007 0.000 2.534 29 Y HA 0.579 5.129 4.550 -0.000 0.000 0.345 29 Y C 0.348 176.239 175.900 -0.014 0.000 1.031 29 Y CA -1.173 56.945 58.100 0.030 0.000 1.022 29 Y CB 2.665 41.201 38.460 0.128 0.000 1.292 29 Y HN 0.702 nan 8.280 nan 0.000 0.459 30 S N 1.348 117.130 115.700 0.137 0.000 2.585 30 S HA 0.724 5.194 4.470 -0.000 0.000 0.277 30 S C -0.389 174.256 174.600 0.074 0.000 1.241 30 S CA -0.541 57.714 58.200 0.091 0.000 1.041 30 S CB 0.967 64.210 63.200 0.072 0.000 0.987 30 S HN 0.660 nan 8.310 nan 0.000 0.512 31 A N 2.384 125.233 122.820 0.047 0.000 3.082 31 A HA 0.667 4.987 4.320 -0.000 0.000 0.328 31 A C 0.811 178.406 177.584 0.019 0.000 1.089 31 A CA -0.050 51.992 52.037 0.009 0.000 0.802 31 A CB -0.640 18.363 19.000 0.005 0.000 1.138 31 A HN 1.395 nan 8.150 nan 0.000 0.474 32 G N 2.573 111.384 108.800 0.018 0.000 2.543 32 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.286 32 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.286 32 G C 0.644 175.568 174.900 0.039 0.000 1.153 32 G CA 0.930 46.042 45.100 0.020 0.000 0.968 32 G HN 1.578 nan 8.290 nan 0.000 0.544 33 N N 0.486 119.210 118.700 0.041 0.000 2.280 33 N HA 0.263 5.003 4.740 -0.000 0.000 0.192 33 N C 0.678 176.270 175.510 0.136 0.000 1.109 33 N CA 1.222 54.327 53.050 0.091 0.000 0.855 33 N CB 0.155 38.664 38.487 0.037 0.000 0.974 33 N HN 0.616 nan 8.380 nan 0.000 0.482 34 T N 1.559 116.166 114.554 0.090 0.000 2.884 34 T HA 0.148 4.498 4.350 -0.000 0.000 0.298 34 T C -0.683 174.058 174.700 0.069 0.000 0.998 34 T CA -0.120 62.027 62.100 0.078 0.000 1.124 34 T CB 0.722 69.626 68.868 0.059 0.000 0.931 34 T HN 0.154 nan 8.240 nan 0.000 0.531 35 D N 2.052 122.487 120.400 0.059 0.000 2.248 35 D HA 0.530 5.170 4.640 -0.000 0.000 0.246 35 D C -0.664 175.663 176.300 0.045 0.000 1.027 35 D CA -0.323 53.705 54.000 0.047 0.000 0.853 35 D CB 2.239 43.058 40.800 0.032 0.000 1.243 35 D HN 0.178 nan 8.370 nan 0.000 0.462 36 V N 1.432 121.385 119.914 0.065 0.000 2.709 36 V HA 0.361 4.481 4.120 -0.000 0.000 0.308 36 V C -0.125 176.023 176.094 0.090 0.000 1.062 36 V CA -0.847 61.494 62.300 0.069 0.000 0.901 36 V CB 2.273 34.156 31.823 0.100 0.000 1.003 36 V HN 0.294 nan 8.190 nan 0.000 0.425 37 V N 4.958 124.901 119.914 0.049 0.000 2.448 37 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 37 V C -0.881 175.265 176.094 0.086 0.000 1.025 37 V CA -0.499 61.844 62.300 0.072 0.000 0.859 37 V CB 1.611 33.449 31.823 0.023 0.000 0.988 37 V HN 0.707 nan 8.190 nan 0.000 0.431 38 F N 4.682 124.611 119.950 -0.035 0.000 2.507 38 F HA 0.817 5.344 4.527 -0.000 0.000 0.325 38 F C 0.074 175.866 175.800 -0.014 0.000 1.116 38 F CA -0.354 57.578 58.000 -0.114 0.000 0.930 38 F CB 2.010 40.949 39.000 -0.103 0.000 1.146 38 F HN 0.607 nan 8.300 nan 0.000 0.447 39 T N 2.969 117.118 114.554 -0.676 0.000 2.903 39 T HA 0.497 4.846 4.350 -0.000 0.000 0.299 39 T C -1.436 172.753 174.700 -0.851 0.000 1.093 39 T CA -0.825 60.869 62.100 -0.675 0.000 1.002 39 T CB 1.989 70.621 68.868 -0.392 0.000 1.127 39 T HN 0.801 nan 8.240 nan 0.000 0.488 40 Q N 0.520 119.794 119.800 -0.878 0.000 2.375 40 Q HA 0.714 5.054 4.340 -0.000 0.000 0.271 40 Q C -1.577 173.584 176.000 -1.398 0.000 1.074 40 Q CA -0.979 54.161 55.803 -1.106 0.000 0.808 40 Q CB 1.960 30.033 28.738 -1.109 0.000 1.327 40 Q HN 1.162 nan 8.270 nan 0.000 0.441 41 A N 3.781 125.877 122.820 -1.206 0.000 2.594 41 A HA 0.752 5.072 4.320 -0.000 0.000 0.291 41 A C -2.794 174.567 177.584 -0.371 0.000 1.105 41 A CA -1.582 49.950 52.037 -0.842 0.000 0.694 41 A CB 1.444 20.067 19.000 -0.629 0.000 1.291 41 A HN 0.577 nan 8.150 nan 0.000 0.410 42 P HA 0.111 nan 4.420 nan 0.000 0.262 42 P C -0.180 177.191 177.300 0.117 0.000 1.182 42 P CA 0.749 63.914 63.100 0.109 0.000 0.761 42 P CB 0.298 32.075 31.700 0.128 0.000 0.795 43 K N -0.128 120.331 120.400 0.098 0.000 3.604 43 K HA -0.186 4.134 4.320 -0.000 0.000 0.271 43 K C 0.083 176.822 176.600 0.233 0.000 1.180 43 K CA 1.426 57.799 56.287 0.143 0.000 1.017 43 K CB -2.318 30.256 32.500 0.122 0.000 1.292 43 K HN 1.029 nan 8.250 nan 0.000 0.501 44 H N -3.539 115.488 119.070 -0.071 0.000 3.121 44 H HA 0.591 5.147 4.556 -0.000 0.000 0.337 44 H C -0.991 174.274 175.328 -0.105 0.000 1.198 44 H CA -1.150 54.893 56.048 -0.008 0.000 1.274 44 H CB 0.530 30.306 29.762 0.023 0.000 1.954 44 H HN -0.049 nan 8.280 nan 0.000 0.531 45 Y N 0.881 121.187 120.300 0.011 0.000 2.403 45 Y HA 0.461 5.010 4.550 -0.000 0.000 0.323 45 Y C 0.261 176.228 175.900 0.112 0.000 1.226 45 Y CA -0.562 57.473 58.100 -0.109 0.000 1.235 45 Y CB 1.492 39.916 38.460 -0.061 0.000 1.248 45 Y HN 0.580 nan 8.280 nan 0.000 0.489 46 E N 2.164 122.464 120.200 0.166 0.000 2.314 46 E HA 0.471 4.820 4.350 -0.000 0.000 0.272 46 E C -1.506 175.223 176.600 0.215 0.000 0.884 46 E CA -0.685 55.838 56.400 0.204 0.000 0.753 46 E CB 2.871 32.603 29.700 0.054 0.000 1.213 46 E HN 0.544 nan 8.360 nan 0.000 0.432 47 L N 2.708 124.072 121.223 0.235 0.000 2.362 47 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 47 L C -1.016 175.866 176.870 0.022 0.000 0.998 47 L CA -0.859 54.033 54.840 0.087 0.000 0.820 47 L CB 1.291 43.382 42.059 0.053 0.000 1.270 47 L HN 0.278 nan 8.230 nan 0.000 0.415 48 L N 5.401 126.620 121.223 -0.006 0.000 2.298 48 L HA 0.554 4.893 4.340 -0.000 0.000 0.284 48 L C -0.616 176.248 176.870 -0.010 0.000 1.013 48 L CA 0.081 54.915 54.840 -0.010 0.000 0.824 48 L CB 1.483 43.540 42.059 -0.004 0.000 1.221 48 L HN 0.389 nan 8.230 nan 0.000 0.418 49 I N 2.902 123.468 120.570 -0.008 0.000 2.418 49 I HA 0.633 4.803 4.170 -0.000 0.000 0.287 49 I C -0.326 175.799 176.117 0.014 0.000 1.008 49 I CA -0.110 61.194 61.300 0.007 0.000 1.104 49 I CB 1.859 39.866 38.000 0.012 0.000 1.264 49 I HN 0.681 nan 8.210 nan 0.000 0.438 50 S N 4.235 119.948 115.700 0.021 0.000 2.607 50 S HA 0.608 5.077 4.470 -0.000 0.000 0.273 50 S C -1.186 173.432 174.600 0.029 0.000 1.148 50 S CA -0.869 57.342 58.200 0.019 0.000 0.833 50 S CB 2.501 65.706 63.200 0.008 0.000 1.130 50 S HN 0.552 nan 8.310 nan 0.000 0.470 51 N N 0.342 119.057 118.700 0.025 0.000 2.594 51 N HA 0.270 5.010 4.740 -0.000 0.000 0.280 51 N C 0.243 175.742 175.510 -0.020 0.000 1.156 51 N CA -0.443 52.634 53.050 0.045 0.000 0.831 51 N CB 1.442 39.982 38.487 0.089 0.000 1.379 51 N HN 0.741 nan 8.380 nan 0.000 0.536 52 K N 1.181 121.487 120.400 -0.157 0.000 2.127 52 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 52 K C 0.541 176.962 176.600 -0.299 0.000 1.047 52 K CA 1.845 57.950 56.287 -0.304 0.000 0.927 52 K CB -0.007 32.219 32.500 -0.456 0.000 0.716 52 K HN 0.606 nan 8.250 nan 0.000 0.450 53 H N -0.537 118.541 119.070 0.014 0.000 2.431 53 H HA 0.095 4.651 4.556 -0.000 0.000 0.295 53 H C 0.558 175.893 175.328 0.011 0.000 1.038 53 H CA 0.406 56.462 56.048 0.012 0.000 1.360 53 H CB 0.182 29.952 29.762 0.012 0.000 1.433 53 H HN 0.141 nan 8.280 nan 0.000 0.536 54 R N -0.082 120.502 120.500 0.141 0.000 2.781 54 R HA 0.755 5.095 4.340 -0.000 0.000 0.269 54 R C -1.128 175.209 176.300 0.062 0.000 1.025 54 R CA -1.061 55.092 56.100 0.088 0.000 0.914 54 R CB 1.241 31.592 30.300 0.084 0.000 1.236 54 R HN 0.043 nan 8.270 nan 0.000 0.465 55 A N 1.067 123.915 122.820 0.046 0.000 2.462 55 A HA 0.306 4.626 4.320 -0.000 0.000 0.243 55 A C 0.338 177.949 177.584 0.045 0.000 1.076 55 A CA -0.353 51.708 52.037 0.039 0.000 0.773 55 A CB 0.462 19.480 19.000 0.029 0.000 1.010 55 A HN 0.667 nan 8.150 nan 0.000 0.493 56 V N 2.389 122.331 119.914 0.048 0.000 2.488 56 V HA 0.416 4.536 4.120 -0.000 0.000 0.277 56 V C 0.166 176.288 176.094 0.046 0.000 1.046 56 V CA -0.548 61.782 62.300 0.050 0.000 0.986 56 V CB 0.163 32.018 31.823 0.053 0.000 0.989 56 V HN 0.827 nan 8.190 nan 0.000 0.475 57 K N 4.822 125.244 120.400 0.038 0.000 2.219 57 K HA 0.261 4.581 4.320 -0.000 0.000 0.258 57 K C 1.074 177.695 176.600 0.034 0.000 1.008 57 K CA 0.183 56.488 56.287 0.029 0.000 0.928 57 K CB 0.370 32.884 32.500 0.023 0.000 0.983 57 K HN 0.765 nan 8.250 nan 0.000 0.484 58 D N 1.033 121.448 120.400 0.025 0.000 2.144 58 D HA -0.182 4.457 4.640 -0.000 0.000 0.199 58 D C 1.287 177.607 176.300 0.034 0.000 0.984 58 D CA 1.697 55.714 54.000 0.028 0.000 0.834 58 D CB 0.004 40.810 40.800 0.009 0.000 0.955 58 D HN 0.640 nan 8.370 nan 0.000 0.465 59 N N 0.934 119.649 118.700 0.026 0.000 2.216 59 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 59 N C 1.621 177.150 175.510 0.032 0.000 1.017 59 N CA 1.006 54.072 53.050 0.026 0.000 0.861 59 N CB -0.321 38.177 38.487 0.018 0.000 0.986 59 N HN 0.132 nan 8.380 nan 0.000 0.428 60 E N 0.190 120.409 120.200 0.032 0.000 2.058 60 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 60 E C 1.853 178.482 176.600 0.050 0.000 0.997 60 E CA 1.004 57.425 56.400 0.035 0.000 0.801 60 E CB -0.198 29.523 29.700 0.035 0.000 0.746 60 E HN 0.461 nan 8.360 nan 0.000 0.450 61 L N 0.762 122.020 121.223 0.058 0.000 2.012 61 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 61 L C 2.172 179.090 176.870 0.080 0.000 1.073 61 L CA 1.623 56.507 54.840 0.073 0.000 0.748 61 L CB -0.194 41.918 42.059 0.087 0.000 0.891 61 L HN 0.155 nan 8.230 nan 0.000 0.431 62 E N -0.456 119.786 120.200 0.069 0.000 2.072 62 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 62 E C 2.122 178.766 176.600 0.075 0.000 0.985 62 E CA 1.093 57.534 56.400 0.068 0.000 0.801 62 E CB -0.449 29.281 29.700 0.051 0.000 0.750 62 E HN 0.312 nan 8.360 nan 0.000 0.452 63 V N 0.693 120.645 119.914 0.063 0.000 2.407 63 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 63 V C 2.188 178.341 176.094 0.097 0.000 1.055 63 V CA 1.457 63.795 62.300 0.063 0.000 1.049 63 V CB -0.360 31.483 31.823 0.033 0.000 0.662 63 V HN 0.235 nan 8.190 nan 0.000 0.455 64 I N -0.740 119.895 120.570 0.108 0.000 2.286 64 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 64 I C 2.717 179.019 176.117 0.310 0.000 1.104 64 I CA 1.319 62.726 61.300 0.179 0.000 1.397 64 I CB -0.358 37.729 38.000 0.145 0.000 1.072 64 I HN 0.166 nan 8.210 nan 0.000 0.417 65 R N 0.778 121.412 120.500 0.223 0.000 2.073 65 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 65 R C 2.157 178.580 176.300 0.205 0.000 1.134 65 R CA 1.471 57.718 56.100 0.246 0.000 0.952 65 R CB 0.004 30.410 30.300 0.177 0.000 0.850 65 R HN 0.231 nan 8.270 nan 0.000 0.433 66 E N -0.270 120.013 120.200 0.138 0.000 2.208 66 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 66 E C 1.591 178.199 176.600 0.013 0.000 0.988 66 E CA 0.597 57.038 56.400 0.068 0.000 0.828 66 E CB -0.222 29.509 29.700 0.051 0.000 0.763 66 E HN 0.310 nan 8.360 nan 0.000 0.478 67 F N 0.496 120.374 119.950 -0.119 0.000 2.102 67 F HA -0.212 4.314 4.527 -0.000 0.000 0.298 67 F C 1.911 177.420 175.800 -0.486 0.000 1.105 67 F CA 1.349 59.169 58.000 -0.299 0.000 1.239 67 F CB -0.280 38.489 39.000 -0.385 0.000 0.991 67 F HN -0.095 nan 8.300 nan 0.000 0.474 68 F N 0.171 119.999 119.950 -0.203 0.000 2.186 68 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 68 F C 2.226 177.722 175.800 -0.506 0.000 1.090 68 F CA 1.223 58.926 58.000 -0.496 0.000 1.307 68 F CB -0.768 37.892 39.000 -0.567 0.000 1.019 68 F HN -0.075 nan 8.300 nan 0.000 0.489 69 L N -0.154 120.948 121.223 -0.201 0.000 2.141 69 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 69 L C 2.467 179.199 176.870 -0.229 0.000 1.094 69 L CA 1.365 56.082 54.840 -0.205 0.000 0.763 69 L CB -0.446 41.578 42.059 -0.059 0.000 0.908 69 L HN 0.107 nan 8.230 nan 0.000 0.437 70 K N -0.486 119.750 120.400 -0.274 0.000 2.137 70 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 70 K C 2.069 178.458 176.600 -0.351 0.000 1.052 70 K CA 0.674 56.798 56.287 -0.272 0.000 0.961 70 K CB 0.329 32.675 32.500 -0.257 0.000 0.741 70 K HN 0.145 nan 8.250 nan 0.000 0.452 71 R N -0.585 119.589 120.500 -0.542 0.000 2.287 71 R HA 0.143 4.483 4.340 -0.000 0.000 0.197 71 R C 1.365 177.418 176.300 -0.412 0.000 0.900 71 R CA 0.311 56.065 56.100 -0.577 0.000 1.052 71 R CB 0.527 30.215 30.300 -1.020 0.000 1.117 71 R HN 0.013 nan 8.270 nan 0.000 0.568 72 K N -0.050 120.101 120.400 -0.415 0.000 2.474 72 K HA 0.363 4.683 4.320 -0.000 0.000 0.204 72 K C 0.639 177.191 176.600 -0.080 0.000 1.220 72 K CA 0.191 56.337 56.287 -0.237 0.000 0.966 72 K CB 1.367 33.585 32.500 -0.470 0.000 1.049 72 K HN 0.012 nan 8.250 nan 0.000 0.554 73 I N 2.479 122.879 120.570 -0.283 0.000 2.377 73 I HA 0.101 4.271 4.170 -0.000 0.000 0.293 73 I C -0.432 175.549 176.117 -0.227 0.000 0.987 73 I CA -0.826 60.178 61.300 -0.494 0.000 1.185 73 I CB 1.667 39.157 38.000 -0.851 0.000 1.341 73 I HN -0.101 nan 8.210 nan 0.000 0.455 74 D N 6.446 126.832 120.400 -0.024 0.000 2.365 74 D HA 0.118 4.758 4.640 -0.000 0.000 0.237 74 D C 0.648 176.972 176.300 0.040 0.000 1.190 74 D CA -0.045 53.991 54.000 0.059 0.000 0.867 74 D CB 1.001 41.901 40.800 0.166 0.000 1.050 74 D HN 0.394 nan 8.370 nan 0.000 0.491 75 K N 2.364 122.760 120.400 -0.008 0.000 2.288 75 K HA -0.089 4.230 4.320 -0.000 0.000 0.201 75 K C 1.036 177.664 176.600 0.047 0.000 1.048 75 K CA 0.329 56.620 56.287 0.007 0.000 0.956 75 K CB 0.296 32.789 32.500 -0.013 0.000 0.746 75 K HN 0.336 nan 8.250 nan 0.000 0.461 76 D N 1.514 121.942 120.400 0.047 0.000 2.182 76 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 76 D C 1.551 177.895 176.300 0.073 0.000 0.986 76 D CA 0.963 54.995 54.000 0.052 0.000 0.847 76 D CB 0.112 40.938 40.800 0.045 0.000 0.942 76 D HN 0.394 nan 8.370 nan 0.000 0.467 77 I N -1.981 118.652 120.570 0.105 0.000 3.860 77 I HA 0.181 4.351 4.170 -0.000 0.000 0.319 77 I C 0.707 176.916 176.117 0.153 0.000 1.279 77 I CA -0.382 60.992 61.300 0.122 0.000 1.220 77 I CB 0.387 38.470 38.000 0.138 0.000 1.027 77 I HN -0.207 nan 8.210 nan 0.000 0.428 78 V N 2.553 122.564 119.914 0.161 0.000 2.607 78 V HA 0.350 4.470 4.120 -0.000 0.000 0.289 78 V C 0.174 176.353 176.094 0.141 0.000 1.053 78 V CA -0.497 61.915 62.300 0.188 0.000 0.996 78 V CB 1.445 33.401 31.823 0.223 0.000 0.995 78 V HN 0.136 nan 8.190 nan 0.000 0.476 82 K N 1.134 121.550 120.400 0.028 0.000 2.506 82 K HA 0.320 4.640 4.320 -0.000 0.000 0.204 82 K C 0.639 177.233 176.600 -0.009 0.000 1.045 82 K CA -0.285 56.011 56.287 0.014 0.000 1.074 82 K CB 1.559 34.075 32.500 0.027 0.000 0.842 82 K HN 0.215 nan 8.250 nan 0.000 0.514 83 L N 1.718 122.923 121.223 -0.029 0.000 2.514 83 L HA 0.119 4.459 4.340 -0.000 0.000 0.280 83 L C 0.517 177.309 176.870 -0.131 0.000 1.223 83 L CA 0.342 55.109 54.840 -0.122 0.000 0.864 83 L CB 0.024 41.991 42.059 -0.153 0.000 1.118 83 L HN 0.009 nan 8.230 nan 0.000 0.494 84 R N 1.425 121.813 120.500 -0.186 0.000 2.476 84 R HA 0.452 4.792 4.340 -0.000 0.000 0.305 84 R C -1.358 174.824 176.300 -0.197 0.000 0.965 84 R CA -0.384 55.629 56.100 -0.145 0.000 0.867 84 R CB 1.690 31.927 30.300 -0.105 0.000 1.176 84 R HN 0.629 nan 8.270 nan 0.000 0.447 85 T N 3.595 118.042 114.554 -0.179 0.000 2.815 85 T HA 0.311 4.661 4.350 -0.000 0.000 0.289 85 T C -0.859 173.645 174.700 -0.327 0.000 1.000 85 T CA -0.543 61.385 62.100 -0.288 0.000 0.958 85 T CB 1.574 70.264 68.868 -0.297 0.000 0.944 85 T HN 0.221 nan 8.240 nan 0.000 0.442 86 V N 5.298 125.018 119.914 -0.324 0.000 2.347 86 V HA 0.324 4.444 4.120 -0.000 0.000 0.280 86 V C -0.164 175.762 176.094 -0.280 0.000 1.021 86 V CA -0.844 61.327 62.300 -0.215 0.000 0.847 86 V CB 0.550 32.308 31.823 -0.108 0.000 0.990 86 V HN 0.849 nan 8.190 nan 0.000 0.444 87 H N 3.572 122.630 119.070 -0.021 0.000 2.541 87 H HA 0.530 5.086 4.556 -0.000 0.000 0.316 87 H C 0.267 175.589 175.328 -0.011 0.000 1.043 87 H CA -0.273 55.767 56.048 -0.014 0.000 1.232 87 H CB 1.840 31.595 29.762 -0.012 0.000 1.406 87 H HN 0.738 nan 8.280 nan 0.000 0.469 88 T N -1.385 113.219 114.554 0.084 0.000 2.807 88 T HA 0.081 4.431 4.350 -0.000 0.000 0.277 88 T C 1.038 175.766 174.700 0.048 0.000 1.006 88 T CA -0.726 61.405 62.100 0.053 0.000 1.006 88 T CB 1.877 70.758 68.868 0.023 0.000 1.274 88 T HN 0.398 nan 8.240 nan 0.000 0.569 89 D N 0.252 120.670 120.400 0.030 0.000 2.103 89 D HA -0.111 4.529 4.640 -0.000 0.000 0.190 89 D C 1.193 177.508 176.300 0.025 0.000 0.997 89 D CA 1.506 55.520 54.000 0.024 0.000 0.833 89 D CB 0.087 40.895 40.800 0.014 0.000 0.961 89 D HN 0.571 nan 8.370 nan 0.000 0.447 90 K N -1.191 119.220 120.400 0.019 0.000 2.676 90 K HA 0.261 4.581 4.320 -0.000 0.000 0.205 90 K C -1.069 175.542 176.600 0.017 0.000 1.084 90 K CA -0.392 55.907 56.287 0.018 0.000 1.057 90 K CB 1.436 33.940 32.500 0.007 0.000 0.791 90 K HN 0.087 nan 8.250 nan 0.000 0.484 91 L N 0.935 122.170 121.223 0.020 0.000 2.470 91 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 91 L C -1.740 175.131 176.870 0.003 0.000 0.964 91 L CA -0.662 54.183 54.840 0.008 0.000 0.839 91 L CB 1.475 43.534 42.059 -0.001 0.000 1.276 91 L HN 0.023 nan 8.230 nan 0.000 0.403 92 I N 3.779 124.341 120.570 -0.014 0.000 2.465 92 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 92 I C -0.631 175.438 176.117 -0.080 0.000 1.014 92 I CA -0.407 60.854 61.300 -0.066 0.000 1.093 92 I CB 2.004 39.977 38.000 -0.044 0.000 1.267 92 I HN 0.561 nan 8.210 nan 0.000 0.431 93 E N 7.156 127.279 120.200 -0.128 0.000 2.182 93 E HA 0.546 4.896 4.350 -0.000 0.000 0.258 93 E C -1.136 175.370 176.600 -0.156 0.000 0.879 93 E CA -0.458 55.881 56.400 -0.102 0.000 0.754 93 E CB 2.221 31.873 29.700 -0.080 0.000 1.162 93 E HN 0.443 nan 8.360 nan 0.000 0.419 94 I N 1.876 122.365 120.570 -0.134 0.000 2.378 94 I HA 0.299 4.468 4.170 -0.000 0.000 0.291 94 I C -0.169 175.792 176.117 -0.258 0.000 0.992 94 I CA -0.681 60.454 61.300 -0.276 0.000 1.154 94 I CB 1.718 39.500 38.000 -0.364 0.000 1.315 94 I HN 0.287 nan 8.210 nan 0.000 0.448 95 S N 5.844 121.360 115.700 -0.307 0.000 2.475 95 S HA 0.622 5.092 4.470 -0.000 0.000 0.298 95 S C -0.659 173.813 174.600 -0.212 0.000 1.119 95 S CA -0.464 57.680 58.200 -0.094 0.000 1.085 95 S CB 0.838 64.025 63.200 -0.022 0.000 1.028 95 S HN 0.336 nan 8.310 nan 0.000 0.489 96 F N 2.933 122.968 119.950 0.142 0.000 2.434 96 F HA 0.379 4.906 4.527 -0.000 0.000 0.367 96 F C -2.496 173.428 175.800 0.206 0.000 1.093 96 F CA -2.295 55.799 58.000 0.157 0.000 1.085 96 F CB 0.997 40.099 39.000 0.169 0.000 1.322 96 F HN 0.295 nan 8.300 nan 0.000 0.452 97 P HA 0.201 nan 4.420 nan 0.000 0.272 97 P C -0.175 177.263 177.300 0.230 0.000 1.230 97 P CA -0.105 63.124 63.100 0.215 0.000 0.788 97 P CB 0.939 32.706 31.700 0.113 0.000 0.949 98 T N -3.835 110.828 114.554 0.182 0.000 2.896 98 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 98 T C 1.201 175.966 174.700 0.110 0.000 1.108 98 T CA -0.255 61.942 62.100 0.163 0.000 1.004 98 T CB 0.849 69.810 68.868 0.154 0.000 1.159 98 T HN 0.411 nan 8.240 nan 0.000 0.499 99 T N -0.134 114.478 114.554 0.096 0.000 2.708 99 T HA -0.027 4.322 4.350 -0.000 0.000 0.266 99 T C 1.365 176.102 174.700 0.062 0.000 1.037 99 T CA 1.465 63.607 62.100 0.071 0.000 1.146 99 T CB -1.073 67.832 68.868 0.063 0.000 0.865 99 T HN 1.056 nan 8.240 nan 0.000 0.435 100 V N 0.000 119.953 119.914 0.065 0.000 2.409 100 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 100 V CA 0.000 62.334 62.300 0.056 0.000 1.235 100 V CB 0.000 31.854 31.823 0.051 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556