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 3hh1_1_C DATA FIRST_RESID 7 DATA SEQUENCE HKGTLYVVAT PLGNLDDXTF RAVNTLRNAG AIACEDTRRT SILLKHFGIE DATA SEQUENCE GKRLVSYHXF NEERAVRQVI ELLEEGSDVA LVTDXXXXXX XXXGYTXASA DATA SEQUENCE AHAAGLPVVP VP 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.330 175.328 0.003 0.000 0.993 7 H CA 0.000 56.050 56.048 0.004 0.000 1.023 7 H CB 0.000 29.768 29.762 0.010 0.000 1.292 8 K N 1.811 122.225 120.400 0.023 0.000 2.230 8 K HA 0.284 4.604 4.320 -0.000 0.000 0.253 8 K C 0.767 177.397 176.600 0.051 0.000 1.008 8 K CA -0.403 55.898 56.287 0.024 0.000 0.910 8 K CB 0.919 33.410 32.500 -0.015 0.000 0.994 8 K HN 0.484 nan 8.250 nan 0.000 0.495 9 G N 0.525 109.347 108.800 0.037 0.000 2.569 9 G HA2 0.237 4.197 3.960 -0.000 0.000 0.249 9 G HA3 0.237 4.197 3.960 -0.000 0.000 0.249 9 G C -0.787 174.105 174.900 -0.013 0.000 1.216 9 G CA -0.461 44.662 45.100 0.038 0.000 0.845 9 G HN 0.515 nan 8.290 nan 0.000 0.568 10 T N 0.711 115.231 114.554 -0.058 0.000 2.824 10 T HA 0.323 4.673 4.350 -0.000 0.000 0.280 10 T C -0.270 174.260 174.700 -0.282 0.000 0.995 10 T CA -0.326 61.628 62.100 -0.243 0.000 1.009 10 T CB 1.584 70.162 68.868 -0.484 0.000 0.955 10 T HN 0.336 nan 8.240 nan 0.000 0.452 11 L N 4.647 125.721 121.223 -0.249 0.000 2.283 11 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 11 L C -1.337 175.381 176.870 -0.254 0.000 1.073 11 L CA -0.350 54.397 54.840 -0.156 0.000 0.822 11 L CB -0.522 41.495 42.059 -0.069 0.000 1.186 11 L HN 0.543 nan 8.230 nan 0.000 0.436 12 Y N 4.147 124.454 120.300 0.010 0.000 2.327 12 Y HA 0.415 4.965 4.550 -0.000 0.000 0.336 12 Y C 0.159 176.059 175.900 -0.001 0.000 1.035 12 Y CA -0.487 57.615 58.100 0.004 0.000 1.165 12 Y CB 1.360 39.820 38.460 0.001 0.000 1.181 12 Y HN 0.247 nan 8.280 nan 0.000 0.494 13 V N 5.670 125.665 119.914 0.134 0.000 2.304 13 V HA 0.256 4.376 4.120 -0.000 0.000 0.269 13 V C -0.442 175.693 176.094 0.068 0.000 1.036 13 V CA -0.773 61.571 62.300 0.072 0.000 0.840 13 V CB 0.705 32.546 31.823 0.031 0.000 1.036 13 V HN 0.487 nan 8.190 nan 0.000 0.466 14 V N 4.829 124.775 119.914 0.054 0.000 2.328 14 V HA 0.598 4.718 4.120 -0.000 0.000 0.278 14 V C 0.730 176.832 176.094 0.013 0.000 1.021 14 V CA -0.633 61.684 62.300 0.028 0.000 0.838 14 V CB 1.458 33.285 31.823 0.008 0.000 0.999 14 V HN 0.891 nan 8.190 nan 0.000 0.447 15 A N 4.401 127.225 122.820 0.008 0.000 2.450 15 A HA 0.602 4.922 4.320 -0.000 0.000 0.255 15 A C 0.693 178.276 177.584 -0.001 0.000 1.096 15 A CA 0.059 52.099 52.037 0.004 0.000 0.778 15 A CB 0.148 19.150 19.000 0.004 0.000 1.031 15 A HN 0.953 nan 8.150 nan 0.000 0.494 16 T N 1.027 115.583 114.554 0.003 0.000 2.918 16 T HA 0.722 5.072 4.350 -0.000 0.000 0.286 16 T C -2.785 171.918 174.700 0.005 0.000 1.026 16 T CA -1.874 60.230 62.100 0.007 0.000 1.031 16 T CB 1.232 70.109 68.868 0.015 0.000 1.046 16 T HN 0.401 nan 8.240 nan 0.000 0.479 17 P HA 0.325 nan 4.420 nan 0.000 0.274 17 P C 0.725 178.022 177.300 -0.006 0.000 1.237 17 P CA -0.693 62.408 63.100 0.002 0.000 0.793 17 P CB 0.606 32.308 31.700 0.004 0.000 0.977 18 L N -0.023 121.196 121.223 -0.007 0.000 2.240 18 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 18 L C 1.716 178.577 176.870 -0.016 0.000 1.106 18 L CA 1.527 56.361 54.840 -0.010 0.000 0.793 18 L CB -0.608 41.446 42.059 -0.008 0.000 0.927 18 L HN 0.580 nan 8.230 nan 0.000 0.446 19 G N -1.370 107.419 108.800 -0.018 0.000 2.694 19 G HA2 0.007 3.967 3.960 -0.000 0.000 0.212 19 G HA3 0.007 3.967 3.960 -0.000 0.000 0.212 19 G C -0.161 174.715 174.900 -0.041 0.000 2.030 19 G CA -0.274 44.811 45.100 -0.025 0.000 0.731 19 G HN 0.020 nan 8.290 nan 0.000 0.795 20 N N 1.328 120.006 118.700 -0.038 0.000 2.442 20 N HA 0.148 4.888 4.740 -0.000 0.000 0.265 20 N C 1.581 177.051 175.510 -0.067 0.000 1.138 20 N CA -0.111 52.903 53.050 -0.061 0.000 0.956 20 N CB 1.390 39.857 38.487 -0.034 0.000 1.067 20 N HN 0.225 nan 8.380 nan 0.000 0.474 21 L N 2.150 123.280 121.223 -0.156 0.000 2.189 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 21 L C 0.984 177.884 176.870 0.050 0.000 1.097 21 L CA 1.058 55.819 54.840 -0.131 0.000 0.764 21 L CB -0.081 41.676 42.059 -0.503 0.000 0.900 21 L HN 0.511 nan 8.230 nan 0.000 0.436 22 D N -0.444 119.968 120.400 0.019 0.000 2.378 22 D HA -0.039 4.601 4.640 -0.000 0.000 0.227 22 D C 0.559 176.917 176.300 0.097 0.000 1.012 22 D CA 0.489 54.570 54.000 0.136 0.000 0.905 22 D CB -0.112 40.754 40.800 0.109 0.000 0.895 22 D HN 0.328 nan 8.370 nan 0.000 0.532 26 F N 0.710 120.619 119.950 -0.069 0.000 2.134 26 F HA 0.162 4.689 4.527 0.000 0.000 0.299 26 F C 2.903 178.636 175.800 -0.112 0.000 1.097 26 F CA 1.422 59.367 58.000 -0.092 0.000 1.264 26 F CB -0.294 38.675 39.000 -0.052 0.000 1.001 26 F HN 0.652 nan 8.300 nan 0.000 0.479 27 R N 0.614 121.167 120.500 0.088 0.000 2.096 27 R HA -0.227 4.112 4.340 -0.000 0.000 0.240 27 R C 2.320 178.569 176.300 -0.086 0.000 1.139 27 R CA 1.639 57.734 56.100 -0.008 0.000 0.952 27 R CB -0.566 29.733 30.300 -0.001 0.000 0.854 27 R HN 0.274 nan 8.270 nan 0.000 0.436 28 A N 0.041 122.802 122.820 -0.099 0.000 1.902 28 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 28 A C 2.270 179.728 177.584 -0.209 0.000 1.181 28 A CA 1.586 53.539 52.037 -0.139 0.000 0.623 28 A CB -0.458 18.473 19.000 -0.115 0.000 0.818 28 A HN 0.248 nan 8.150 nan 0.000 0.443 29 V N 0.904 120.638 119.914 -0.300 0.000 2.427 29 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 29 V C 2.186 178.135 176.094 -0.241 0.000 1.051 29 V CA 1.935 63.993 62.300 -0.403 0.000 1.048 29 V CB -0.984 30.399 31.823 -0.733 0.000 0.666 29 V HN 0.521 nan 8.190 nan 0.000 0.456 30 N N 0.293 118.891 118.700 -0.169 0.000 2.223 30 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 30 N C 1.902 177.318 175.510 -0.157 0.000 1.016 30 N CA 1.862 54.841 53.050 -0.119 0.000 0.863 30 N CB -0.554 37.891 38.487 -0.070 0.000 0.983 30 N HN 0.464 nan 8.380 nan 0.000 0.429 31 T N 1.805 116.229 114.554 -0.217 0.000 2.720 31 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 31 T C 2.079 176.666 174.700 -0.188 0.000 1.037 31 T CA 0.720 62.635 62.100 -0.309 0.000 1.144 31 T CB -0.235 68.396 68.868 -0.396 0.000 0.864 31 T HN 0.172 nan 8.240 nan 0.000 0.444 32 L N 0.461 121.600 121.223 -0.140 0.000 2.017 32 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 32 L C 2.857 179.691 176.870 -0.060 0.000 1.073 32 L CA 1.482 56.273 54.840 -0.082 0.000 0.745 32 L CB -0.604 41.403 42.059 -0.086 0.000 0.894 32 L HN 0.192 nan 8.230 nan 0.000 0.432 33 R N 0.136 120.591 120.500 -0.075 0.000 2.120 33 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 33 R C 1.510 177.790 176.300 -0.034 0.000 1.123 33 R CA 1.197 57.271 56.100 -0.044 0.000 0.975 33 R CB -0.342 29.932 30.300 -0.044 0.000 0.866 33 R HN 0.412 nan 8.270 nan 0.000 0.446 34 N N 0.172 118.841 118.700 -0.052 0.000 2.336 34 N HA 0.092 4.832 4.740 -0.000 0.000 0.189 34 N C -0.241 175.265 175.510 -0.007 0.000 1.113 34 N CA 0.200 53.230 53.050 -0.034 0.000 0.858 34 N CB 0.616 39.070 38.487 -0.056 0.000 0.970 34 N HN 0.135 nan 8.380 nan 0.000 0.471 35 A N -0.264 122.554 122.820 -0.003 0.000 2.340 35 A HA 0.581 4.901 4.320 -0.000 0.000 0.268 35 A C 1.500 179.104 177.584 0.035 0.000 1.100 35 A CA -0.100 51.958 52.037 0.034 0.000 0.803 35 A CB 0.378 19.402 19.000 0.040 0.000 1.043 35 A HN 0.207 nan 8.150 nan 0.000 0.488 36 G N 0.226 109.054 108.800 0.047 0.000 2.464 36 G HA2 0.422 4.382 3.960 -0.000 0.000 0.217 36 G HA3 0.422 4.382 3.960 -0.000 0.000 0.217 36 G C 0.507 175.427 174.900 0.034 0.000 1.138 36 G CA 1.219 46.341 45.100 0.037 0.000 0.793 36 G HN 1.626 nan 8.290 nan 0.000 0.539 37 A N -0.949 121.895 122.820 0.040 0.000 2.612 37 A HA 0.711 5.030 4.320 -0.000 0.000 0.293 37 A C -1.669 175.940 177.584 0.041 0.000 1.075 37 A CA -0.648 51.410 52.037 0.037 0.000 0.680 37 A CB 1.009 20.030 19.000 0.034 0.000 1.279 37 A HN 0.112 nan 8.150 nan 0.000 0.411 38 I N 1.199 121.791 120.570 0.037 0.000 2.418 38 I HA 0.575 4.745 4.170 -0.000 0.000 0.287 38 I C 0.428 176.568 176.117 0.038 0.000 1.008 38 I CA -0.471 60.852 61.300 0.039 0.000 1.104 38 I CB 1.937 39.957 38.000 0.034 0.000 1.264 38 I HN 0.783 nan 8.210 nan 0.000 0.438 39 A N 6.042 128.886 122.820 0.039 0.000 2.301 39 A HA 0.823 5.142 4.320 -0.000 0.000 0.312 39 A C -0.391 177.212 177.584 0.032 0.000 1.182 39 A CA -0.382 51.677 52.037 0.036 0.000 0.826 39 A CB 0.670 19.690 19.000 0.033 0.000 1.134 39 A HN 0.937 nan 8.150 nan 0.000 0.501 40 C N 0.401 119.720 119.300 0.031 0.000 3.239 40 C HA 0.638 5.098 4.460 -0.000 0.000 0.317 40 C C 0.895 175.890 174.990 0.008 0.000 1.310 40 C CA -0.604 58.426 59.018 0.020 0.000 1.371 40 C CB 1.062 28.818 27.740 0.026 0.000 1.714 40 C HN 0.907 nan 8.230 nan 0.000 0.473 41 E N 0.520 120.706 120.200 -0.024 0.000 2.016 41 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 41 E C 0.008 176.548 176.600 -0.101 0.000 0.985 41 E CA 1.505 57.852 56.400 -0.088 0.000 0.802 41 E CB 0.016 29.657 29.700 -0.098 0.000 0.762 41 E HN 0.787 nan 8.360 nan 0.000 0.448 42 D N 0.428 120.802 120.400 -0.044 0.000 2.443 42 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 42 D C 0.704 177.027 176.300 0.039 0.000 1.097 42 D CA 0.053 54.048 54.000 -0.009 0.000 0.865 42 D CB 1.252 42.044 40.800 -0.014 0.000 1.034 42 D HN -0.080 nan 8.370 nan 0.000 0.511 43 T N 3.147 117.753 114.554 0.086 0.000 2.777 43 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 43 T C 1.825 176.557 174.700 0.054 0.000 1.040 43 T CA 1.462 63.607 62.100 0.075 0.000 1.141 43 T CB 0.067 68.988 68.868 0.087 0.000 0.868 43 T HN 0.418 nan 8.240 nan 0.000 0.444 44 R N -0.192 120.340 120.500 0.053 0.000 2.081 44 R HA 0.014 4.353 4.340 -0.000 0.000 0.235 44 R C 2.680 178.997 176.300 0.028 0.000 1.131 44 R CA 1.587 57.709 56.100 0.037 0.000 0.960 44 R CB -0.208 30.113 30.300 0.034 0.000 0.856 44 R HN 0.306 nan 8.270 nan 0.000 0.436 45 R N -0.779 119.736 120.500 0.025 0.000 2.090 45 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 45 R C 1.808 178.123 176.300 0.025 0.000 1.110 45 R CA 1.929 58.039 56.100 0.016 0.000 0.973 45 R CB -0.104 30.202 30.300 0.009 0.000 0.869 45 R HN 0.211 nan 8.270 nan 0.000 0.440 46 T N -0.257 114.316 114.554 0.032 0.000 2.821 46 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 46 T C 1.759 176.490 174.700 0.051 0.000 1.046 46 T CA 1.563 63.688 62.100 0.042 0.000 1.139 46 T CB -0.062 68.830 68.868 0.040 0.000 0.871 46 T HN 0.245 nan 8.240 nan 0.000 0.454 47 S N 1.280 117.006 115.700 0.043 0.000 2.368 47 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 47 S C 2.030 176.656 174.600 0.044 0.000 1.029 47 S CA 0.754 58.980 58.200 0.043 0.000 0.988 47 S CB -0.378 62.842 63.200 0.034 0.000 0.838 47 S HN 0.424 nan 8.310 nan 0.000 0.462 48 I N 1.427 122.017 120.570 0.033 0.000 2.208 48 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 48 I C 2.356 178.499 176.117 0.042 0.000 1.097 48 I CA 1.029 62.344 61.300 0.024 0.000 1.363 48 I CB -0.341 37.660 38.000 0.002 0.000 1.051 48 I HN 0.238 nan 8.210 nan 0.000 0.413 49 L N 0.544 121.804 121.223 0.061 0.000 1.989 49 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 49 L C 2.499 179.507 176.870 0.230 0.000 1.071 49 L CA 1.714 56.634 54.840 0.133 0.000 0.749 49 L CB -0.186 41.956 42.059 0.137 0.000 0.890 49 L HN 0.165 nan 8.230 nan 0.000 0.431 50 L N -0.203 121.118 121.223 0.163 0.000 2.083 50 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 50 L C 2.685 179.636 176.870 0.135 0.000 1.083 50 L CA 1.626 56.564 54.840 0.163 0.000 0.752 50 L CB -0.620 41.496 42.059 0.095 0.000 0.899 50 L HN 0.321 nan 8.230 nan 0.000 0.433 51 K N -0.372 120.079 120.400 0.085 0.000 2.097 51 K HA -0.264 4.056 4.320 -0.000 0.000 0.205 51 K C 2.192 178.796 176.600 0.008 0.000 1.050 51 K CA 1.542 57.855 56.287 0.043 0.000 0.938 51 K CB -0.113 32.403 32.500 0.027 0.000 0.718 51 K HN 0.296 nan 8.250 nan 0.000 0.442 52 H N -0.653 118.342 119.070 -0.126 0.000 2.387 52 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 52 H C 0.938 176.014 175.328 -0.419 0.000 1.099 52 H CA 2.181 58.034 56.048 -0.325 0.000 1.315 52 H CB -0.050 29.406 29.762 -0.510 0.000 1.380 52 H HN 0.187 nan 8.280 nan 0.000 0.513 53 F N -0.560 119.367 119.950 -0.038 0.000 2.765 53 F HA 0.268 4.795 4.527 -0.000 0.000 0.302 53 F C 1.878 177.632 175.800 -0.077 0.000 1.111 53 F CA 0.579 58.523 58.000 -0.094 0.000 1.359 53 F CB 0.317 39.300 39.000 -0.028 0.000 1.097 53 F HN 0.386 nan 8.300 nan 0.000 0.577 54 G N 1.246 110.078 108.800 0.053 0.000 2.147 54 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 54 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 54 G C 0.148 175.079 174.900 0.052 0.000 1.005 54 G CA -0.141 44.978 45.100 0.031 0.000 0.713 54 G HN 0.336 nan 8.290 nan 0.000 0.515 55 I N 0.920 121.538 120.570 0.079 0.000 2.291 55 I HA 0.434 4.603 4.170 -0.000 0.000 0.290 55 I C 0.320 176.464 176.117 0.046 0.000 1.050 55 I CA -0.287 61.050 61.300 0.061 0.000 1.245 55 I CB 0.978 39.020 38.000 0.069 0.000 1.405 55 I HN 0.114 nan 8.210 nan 0.000 0.478 56 E N 3.413 123.632 120.200 0.032 0.000 2.244 56 E HA 0.636 4.986 4.350 -0.000 0.000 0.266 56 E C 0.650 177.263 176.600 0.021 0.000 0.914 56 E CA -0.248 56.167 56.400 0.025 0.000 0.794 56 E CB 1.922 31.633 29.700 0.019 0.000 1.210 56 E HN 0.722 nan 8.360 nan 0.000 0.414 57 G N 1.582 110.394 108.800 0.020 0.000 2.175 57 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.244 57 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.244 57 G C -0.084 174.827 174.900 0.019 0.000 0.982 57 G CA -0.310 44.800 45.100 0.017 0.000 0.641 57 G HN 0.246 nan 8.290 nan 0.000 0.527 58 K N 0.875 121.288 120.400 0.022 0.000 2.350 58 K HA 0.269 4.589 4.320 -0.000 0.000 0.279 58 K C 0.826 177.440 176.600 0.024 0.000 1.027 58 K CA -0.606 55.695 56.287 0.023 0.000 0.969 58 K CB 0.996 33.511 32.500 0.025 0.000 0.954 58 K HN 0.504 nan 8.250 nan 0.000 0.474 59 R N 3.577 124.091 120.500 0.023 0.000 2.489 59 R HA 0.099 4.438 4.340 -0.000 0.000 0.287 59 R C -0.356 175.960 176.300 0.027 0.000 1.053 59 R CA -0.085 56.029 56.100 0.023 0.000 1.036 59 R CB 0.226 30.540 30.300 0.023 0.000 0.966 59 R HN 0.455 nan 8.270 nan 0.000 0.432 60 L N 4.593 125.833 121.223 0.028 0.000 2.334 60 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 60 L C -0.563 176.327 176.870 0.034 0.000 1.036 60 L CA -1.172 53.688 54.840 0.033 0.000 0.807 60 L CB 1.925 44.006 42.059 0.036 0.000 1.231 60 L HN 0.386 nan 8.230 nan 0.000 0.438 61 V N 1.202 121.138 119.914 0.038 0.000 2.444 61 V HA 0.284 4.404 4.120 -0.000 0.000 0.294 61 V C -0.001 176.123 176.094 0.050 0.000 1.022 61 V CA -0.550 61.773 62.300 0.039 0.000 0.850 61 V CB 1.904 33.748 31.823 0.034 0.000 0.992 61 V HN 0.879 nan 8.190 nan 0.000 0.426 62 S N 2.924 118.663 115.700 0.065 0.000 2.457 62 S HA 0.642 5.112 4.470 -0.000 0.000 0.289 62 S C -0.282 174.376 174.600 0.096 0.000 1.163 62 S CA -0.349 57.912 58.200 0.102 0.000 1.078 62 S CB 0.878 64.175 63.200 0.162 0.000 0.987 62 S HN 1.117 nan 8.310 nan 0.000 0.482 63 Y N 3.013 123.351 120.300 0.063 0.000 2.714 63 Y HA 0.429 4.979 4.550 -0.000 0.000 0.333 63 Y C 0.387 176.301 175.900 0.023 0.000 1.220 63 Y CA -0.844 57.279 58.100 0.038 0.000 1.513 63 Y CB -0.637 37.828 38.460 0.008 0.000 1.435 63 Y HN 1.007 nan 8.280 nan 0.000 0.489 67 N N 1.832 120.562 118.700 0.049 0.000 2.466 67 N HA 0.403 5.143 4.740 -0.000 0.000 0.251 67 N C 0.837 176.379 175.510 0.053 0.000 1.164 67 N CA 1.315 54.392 53.050 0.045 0.000 0.888 67 N CB 0.100 38.611 38.487 0.040 0.000 1.177 67 N HN 0.722 nan 8.380 nan 0.000 0.498 68 E N -0.423 119.803 120.200 0.043 0.000 2.099 68 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 68 E C 1.881 178.497 176.600 0.026 0.000 0.962 68 E CA 1.066 57.488 56.400 0.036 0.000 0.826 68 E CB -1.430 28.287 29.700 0.027 0.000 0.788 68 E HN 0.619 nan 8.360 nan 0.000 0.461 69 E N 0.904 121.116 120.200 0.021 0.000 2.130 69 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 69 E C 2.074 178.684 176.600 0.017 0.000 0.998 69 E CA 1.826 58.236 56.400 0.016 0.000 0.806 69 E CB -0.738 28.970 29.700 0.013 0.000 0.738 69 E HN 0.563 nan 8.360 nan 0.000 0.459 70 R N -0.185 120.326 120.500 0.019 0.000 2.096 70 R HA 0.016 4.355 4.340 -0.000 0.000 0.235 70 R C 2.608 178.920 176.300 0.021 0.000 1.127 70 R CA 1.605 57.715 56.100 0.018 0.000 0.968 70 R CB -0.433 29.878 30.300 0.018 0.000 0.861 70 R HN 0.422 nan 8.270 nan 0.000 0.440 71 A N 0.144 122.980 122.820 0.027 0.000 1.898 71 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 71 A C 2.248 179.846 177.584 0.023 0.000 1.181 71 A CA 1.403 53.458 52.037 0.029 0.000 0.620 71 A CB -0.494 18.528 19.000 0.037 0.000 0.819 71 A HN 0.211 nan 8.150 nan 0.000 0.442 72 V N 0.174 120.100 119.914 0.020 0.000 2.287 72 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 72 V C 2.651 178.753 176.094 0.014 0.000 1.053 72 V CA 2.427 64.737 62.300 0.016 0.000 1.027 72 V CB -0.870 30.961 31.823 0.014 0.000 0.646 72 V HN 0.539 nan 8.190 nan 0.000 0.447 73 R N -0.532 119.976 120.500 0.013 0.000 2.096 73 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 73 R C 2.434 178.741 176.300 0.012 0.000 1.127 73 R CA 1.488 57.594 56.100 0.011 0.000 0.968 73 R CB -0.339 29.967 30.300 0.010 0.000 0.861 73 R HN 0.588 nan 8.270 nan 0.000 0.440 74 Q N -0.026 119.783 119.800 0.015 0.000 2.084 74 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 74 Q C 2.143 178.154 176.000 0.017 0.000 0.978 74 Q CA 1.510 57.323 55.803 0.016 0.000 0.844 74 Q CB 0.082 28.831 28.738 0.019 0.000 0.898 74 Q HN 0.186 nan 8.270 nan 0.000 0.426 75 V N 0.871 120.796 119.914 0.018 0.000 2.307 75 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 75 V C 2.153 178.255 176.094 0.014 0.000 1.045 75 V CA 1.239 63.550 62.300 0.019 0.000 1.024 75 V CB -0.441 31.394 31.823 0.019 0.000 0.651 75 V HN 0.375 nan 8.190 nan 0.000 0.449 76 I N 0.442 121.018 120.570 0.011 0.000 2.208 76 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 76 I C 2.580 178.701 176.117 0.007 0.000 1.097 76 I CA 2.012 63.316 61.300 0.006 0.000 1.363 76 I CB -1.335 36.668 38.000 0.004 0.000 1.051 76 I HN 0.583 nan 8.210 nan 0.000 0.413 77 E N 1.520 121.725 120.200 0.009 0.000 2.049 77 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 77 E C 2.404 179.011 176.600 0.012 0.000 1.007 77 E CA 1.633 58.039 56.400 0.009 0.000 0.809 77 E CB -0.240 29.466 29.700 0.010 0.000 0.749 77 E HN 0.467 nan 8.360 nan 0.000 0.450 78 L N 0.427 121.659 121.223 0.016 0.000 2.046 78 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 78 L C 2.729 179.612 176.870 0.021 0.000 1.077 78 L CA 0.935 55.787 54.840 0.020 0.000 0.747 78 L CB -0.345 41.729 42.059 0.025 0.000 0.896 78 L HN 0.268 nan 8.230 nan 0.000 0.432 79 L N -0.841 120.392 121.223 0.016 0.000 2.056 79 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 79 L C 2.668 179.544 176.870 0.009 0.000 1.078 79 L CA 1.004 55.851 54.840 0.012 0.000 0.749 79 L CB -0.577 41.482 42.059 0.001 0.000 0.901 79 L HN 0.259 nan 8.230 nan 0.000 0.433 80 E N 0.441 120.644 120.200 0.006 0.000 2.153 80 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 80 E C 1.799 178.404 176.600 0.009 0.000 0.988 80 E CA 1.020 57.421 56.400 0.003 0.000 0.811 80 E CB -0.096 29.604 29.700 -0.000 0.000 0.746 80 E HN 0.593 nan 8.360 nan 0.000 0.466 81 E N -0.443 119.766 120.200 0.014 0.000 2.511 81 E HA 0.030 4.379 4.350 -0.000 0.000 0.196 81 E C 0.905 177.519 176.600 0.025 0.000 1.066 81 E CA 0.376 56.786 56.400 0.017 0.000 0.871 81 E CB 0.196 29.907 29.700 0.017 0.000 0.863 81 E HN 0.362 nan 8.360 nan 0.000 0.520 82 G N 0.935 109.752 108.800 0.030 0.000 2.144 82 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 82 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 82 G C 0.192 175.121 174.900 0.049 0.000 0.988 82 G CA 0.125 45.251 45.100 0.044 0.000 0.659 82 G HN 0.201 nan 8.290 nan 0.000 0.522 83 S N 1.027 116.752 115.700 0.042 0.000 2.508 83 S HA 0.546 5.016 4.470 -0.000 0.000 0.284 83 S C -0.242 174.395 174.600 0.062 0.000 1.192 83 S CA -0.660 57.570 58.200 0.049 0.000 1.070 83 S CB 1.392 64.616 63.200 0.040 0.000 1.004 83 S HN 0.301 nan 8.310 nan 0.000 0.493 84 D N 1.737 122.192 120.400 0.091 0.000 2.345 84 D HA 0.348 4.988 4.640 -0.000 0.000 0.247 84 D C -0.399 175.975 176.300 0.123 0.000 1.108 84 D CA 0.009 54.091 54.000 0.136 0.000 0.894 84 D CB 1.098 42.055 40.800 0.262 0.000 1.203 84 D HN 0.119 nan 8.370 nan 0.000 0.430 85 V N 0.997 120.984 119.914 0.122 0.000 2.604 85 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 85 V C -0.094 176.092 176.094 0.153 0.000 1.043 85 V CA -0.960 61.402 62.300 0.103 0.000 0.888 85 V CB 1.823 33.681 31.823 0.059 0.000 0.995 85 V HN 0.668 nan 8.190 nan 0.000 0.429 86 A N 4.655 127.550 122.820 0.125 0.000 2.249 86 A HA 0.750 5.070 4.320 -0.000 0.000 0.314 86 A C -0.862 176.769 177.584 0.079 0.000 1.290 86 A CA -0.423 51.690 52.037 0.128 0.000 0.893 86 A CB 0.694 19.737 19.000 0.072 0.000 1.165 86 A HN 0.806 nan 8.150 nan 0.000 0.530 87 L N 4.596 125.865 121.223 0.077 0.000 2.261 87 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 87 L C -0.465 176.428 176.870 0.039 0.000 1.059 87 L CA 0.041 54.910 54.840 0.047 0.000 0.816 87 L CB 1.002 43.083 42.059 0.036 0.000 1.191 87 L HN 0.385 nan 8.230 nan 0.000 0.431 88 V N 5.155 125.087 119.914 0.029 0.000 2.461 88 V HA 0.551 4.671 4.120 -0.000 0.000 0.275 88 V C 0.575 176.676 176.094 0.013 0.000 1.047 88 V CA 0.153 62.466 62.300 0.021 0.000 0.955 88 V CB 1.187 33.023 31.823 0.021 0.000 0.988 88 V HN 0.974 nan 8.190 nan 0.000 0.471 89 T N 0.600 115.159 114.554 0.009 0.000 2.901 89 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 89 T C -0.452 174.248 174.700 0.001 0.000 1.084 89 T CA -0.852 61.249 62.100 0.002 0.000 1.008 89 T CB 1.983 70.852 68.868 0.002 0.000 1.170 89 T HN 0.436 nan 8.240 nan 0.000 0.509 101 Y N 1.620 121.916 120.300 -0.007 0.000 2.145 101 Y HA 0.189 4.739 4.550 -0.000 0.000 0.286 101 Y C 2.444 178.344 175.900 -0.000 0.000 1.145 101 Y CA 2.180 60.276 58.100 -0.006 0.000 1.148 101 Y CB -1.564 36.892 38.460 -0.007 0.000 0.981 101 Y HN 0.394 nan 8.280 nan 0.000 0.507 105 S N 1.008 116.723 115.700 0.025 0.000 2.355 105 S HA 0.046 4.516 4.470 -0.000 0.000 0.222 105 S C 2.269 176.901 174.600 0.053 0.000 1.031 105 S CA 1.714 59.941 58.200 0.045 0.000 0.993 105 S CB -0.437 62.779 63.200 0.027 0.000 0.859 105 S HN 1.187 nan 8.310 nan 0.000 0.453 106 A N 1.733 124.572 122.820 0.032 0.000 1.908 106 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 106 A C 2.350 179.949 177.584 0.026 0.000 1.181 106 A CA 1.898 53.949 52.037 0.023 0.000 0.627 106 A CB -1.128 17.881 19.000 0.015 0.000 0.818 106 A HN 0.527 nan 8.150 nan 0.000 0.445 107 A N -1.738 121.103 122.820 0.035 0.000 1.873 107 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 107 A C 2.143 179.761 177.584 0.056 0.000 1.186 107 A CA 1.597 53.654 52.037 0.032 0.000 0.616 107 A CB -0.958 18.056 19.000 0.023 0.000 0.823 107 A HN 0.741 nan 8.150 nan 0.000 0.442 108 H N -0.455 118.600 119.070 -0.025 0.000 2.389 108 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 108 H C 2.292 177.608 175.328 -0.021 0.000 1.081 108 H CA 1.166 57.199 56.048 -0.025 0.000 1.345 108 H CB 0.073 29.821 29.762 -0.023 0.000 1.393 108 H HN 0.467 nan 8.280 nan 0.000 0.520 109 A N 0.709 123.527 122.820 -0.003 0.000 1.969 109 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 109 A C 2.416 179.958 177.584 -0.070 0.000 1.169 109 A CA 1.236 53.242 52.037 -0.051 0.000 0.635 109 A CB -0.568 18.428 19.000 -0.007 0.000 0.810 109 A HN 0.481 nan 8.150 nan 0.000 0.445 110 A N -1.798 120.992 122.820 -0.050 0.000 2.238 110 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 110 A C 1.715 179.258 177.584 -0.068 0.000 1.177 110 A CA 1.161 53.170 52.037 -0.047 0.000 0.804 110 A CB -0.883 18.102 19.000 -0.025 0.000 0.823 110 A HN 1.860 nan 8.150 nan 0.000 0.482 111 G N -1.282 107.451 108.800 -0.111 0.000 2.136 111 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.242 111 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.242 111 G C -0.053 174.797 174.900 -0.083 0.000 0.989 111 G CA 0.263 45.288 45.100 -0.125 0.000 0.682 111 G HN 0.438 nan 8.290 nan 0.000 0.522 112 L N 1.488 122.681 121.223 -0.051 0.000 2.307 112 L HA 0.472 4.812 4.340 -0.000 0.000 0.282 112 L C -1.698 175.169 176.870 -0.004 0.000 1.051 112 L CA -2.405 52.418 54.840 -0.030 0.000 0.804 112 L CB 1.406 43.453 42.059 -0.021 0.000 1.197 112 L HN -0.101 nan 8.230 nan 0.000 0.431 113 P HA 0.075 nan 4.420 nan 0.000 0.268 113 P C -0.867 176.390 177.300 -0.071 0.000 1.204 113 P CA -0.094 62.988 63.100 -0.029 0.000 0.768 113 P CB 0.964 32.627 31.700 -0.061 0.000 0.842 114 V N 4.475 124.359 119.914 -0.050 0.000 2.444 114 V HA 0.291 4.411 4.120 -0.000 0.000 0.294 114 V C 0.044 176.076 176.094 -0.103 0.000 1.022 114 V CA -0.643 61.602 62.300 -0.090 0.000 0.850 114 V CB 2.151 33.942 31.823 -0.054 0.000 0.992 114 V HN 0.235 nan 8.190 nan 0.000 0.426 115 V N 7.339 127.166 119.914 -0.144 0.000 2.376 115 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 115 V C -2.269 173.849 176.094 0.040 0.000 1.015 115 V CA -1.789 60.477 62.300 -0.057 0.000 0.834 115 V CB 2.015 33.796 31.823 -0.070 0.000 1.001 115 V HN 0.711 nan 8.190 nan 0.000 0.428 116 P HA 0.236 nan 4.420 nan 0.000 0.275 116 P C -0.668 176.680 177.300 0.080 0.000 1.227 116 P CA -0.111 63.018 63.100 0.049 0.000 0.781 116 P CB 1.695 33.406 31.700 0.018 0.000 0.906 117 V N 5.191 125.151 119.914 0.078 0.000 2.276 117 V HA 0.254 4.374 4.120 -0.000 0.000 0.268 117 V C -1.897 174.213 176.094 0.026 0.000 1.032 117 V CA -1.407 60.927 62.300 0.058 0.000 0.810 117 V CB 0.809 32.664 31.823 0.053 0.000 1.060 117 V HN 0.591 nan 8.190 nan 0.000 0.446 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P CA 0.000 63.108 63.100 0.013 0.000 0.800 118 P CB 0.000 31.708 31.700 0.013 0.000 0.726