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 2h9u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AcEGAPEVRI GRKPVMNYVL AILTTLMEQG TNQVVVKARG RNINRAVDAV DATA SEQUENCE EIVRKRFAKN IEIKDIKIDS QEIEVQTPEG QTRTRRVSSI EIcLEKAGES DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 c N 0.174 118.772 118.600 -0.003 0.000 4.365 3 c HA -0.074 4.496 4.570 0.000 0.000 0.299 3 c C 0.439 174.527 174.090 -0.004 0.000 1.409 3 c CA 0.962 57.289 56.329 -0.004 0.000 2.007 3 c CB -3.113 39.395 42.510 -0.004 0.000 1.264 3 c HN 0.904 nan 8.230 nan 0.000 0.777 4 E N 0.022 120.220 120.200 -0.004 0.000 2.384 4 E HA 0.418 4.768 4.350 0.000 0.000 0.266 4 E C 1.270 177.868 176.600 -0.004 0.000 1.012 4 E CA 1.447 57.845 56.400 -0.004 0.000 0.901 4 E CB 0.171 29.869 29.700 -0.003 0.000 0.967 4 E HN 0.924 nan 8.360 nan 0.000 0.435 5 G N 1.654 110.452 108.800 -0.003 0.000 2.284 5 G HA2 -0.307 3.653 3.960 0.000 0.000 0.247 5 G HA3 -0.307 3.653 3.960 0.000 0.000 0.247 5 G C 0.606 175.504 174.900 -0.003 0.000 1.012 5 G CA -0.004 45.094 45.100 -0.003 0.000 0.618 5 G HN 0.904 nan 8.290 nan 0.000 0.521 6 A N 2.081 124.899 122.820 -0.004 0.000 2.507 6 A HA 0.551 4.871 4.320 0.000 0.000 0.235 6 A C -0.619 176.963 177.584 -0.003 0.000 1.070 6 A CA 0.288 52.322 52.037 -0.004 0.000 0.768 6 A CB -0.061 18.936 19.000 -0.005 0.000 1.011 6 A HN 0.480 nan 8.150 nan 0.000 0.502 7 P HA 0.205 nan 4.420 nan 0.000 0.272 7 P C -0.727 176.575 177.300 0.003 0.000 1.230 7 P CA 0.042 63.143 63.100 0.002 0.000 0.788 7 P CB 0.667 32.369 31.700 0.003 0.000 0.949 8 E N 0.150 120.353 120.200 0.005 0.000 2.199 8 E HA 0.415 4.765 4.350 0.000 0.000 0.269 8 E C -0.955 175.652 176.600 0.011 0.000 0.899 8 E CA -1.077 55.325 56.400 0.003 0.000 0.772 8 E CB 2.027 31.725 29.700 -0.003 0.000 1.155 8 E HN 0.111 nan 8.360 nan 0.000 0.408 9 V N 3.918 123.836 119.914 0.007 0.000 2.313 9 V HA 0.295 4.415 4.120 0.000 0.000 0.278 9 V C -0.241 175.822 176.094 -0.053 0.000 1.017 9 V CA -0.575 61.737 62.300 0.020 0.000 0.823 9 V CB 0.847 32.702 31.823 0.053 0.000 1.010 9 V HN 0.546 nan 8.190 nan 0.000 0.443 10 R N 4.962 125.419 120.500 -0.071 0.000 2.265 10 R HA 0.503 4.844 4.340 0.000 0.000 0.319 10 R C -0.536 175.538 176.300 -0.376 0.000 1.006 10 R CA -0.719 55.291 56.100 -0.150 0.000 0.880 10 R CB 1.235 31.489 30.300 -0.076 0.000 1.077 10 R HN 0.487 nan 8.270 nan 0.000 0.454 11 I N 3.655 123.939 120.570 -0.476 0.000 2.494 11 I HA 0.087 4.257 4.170 0.000 0.000 0.289 11 I C 1.102 176.944 176.117 -0.459 0.000 1.106 11 I CA 0.604 61.423 61.300 -0.802 0.000 1.369 11 I CB 0.037 37.759 38.000 -0.462 0.000 1.410 11 I HN 0.806 nan 8.210 nan 0.000 0.523 12 G N 5.956 114.517 108.800 -0.399 0.000 3.194 12 G HA2 0.268 4.228 3.960 0.000 0.000 0.160 12 G HA3 0.268 4.228 3.960 0.000 0.000 0.160 12 G C 0.805 175.791 174.900 0.142 0.000 1.267 12 G CA -0.208 44.896 45.100 0.006 0.000 0.962 12 G HN 0.439 nan 8.290 nan 0.000 0.612 13 R N -0.023 120.575 120.500 0.164 0.000 2.193 13 R HA 0.176 4.517 4.340 0.000 0.000 0.213 13 R C 1.081 177.468 176.300 0.145 0.000 1.055 13 R CA 0.464 56.639 56.100 0.126 0.000 0.995 13 R CB -0.356 29.989 30.300 0.075 0.000 0.893 13 R HN 0.349 nan 8.270 nan 0.000 0.459 14 K N 0.990 121.500 120.400 0.184 0.000 2.286 14 K HA 0.097 4.417 4.320 0.000 0.000 0.256 14 K C -2.259 174.367 176.600 0.042 0.000 0.999 14 K CA -1.509 54.788 56.287 0.017 0.000 0.908 14 K CB -0.117 32.253 32.500 -0.218 0.000 0.981 14 K HN -0.031 nan 8.250 nan 0.000 0.500 15 P HA -0.062 nan 4.420 nan 0.000 0.268 15 P C 0.762 178.064 177.300 0.003 0.000 1.205 15 P CA -0.031 63.066 63.100 -0.005 0.000 0.771 15 P CB 0.591 32.272 31.700 -0.033 0.000 0.858 16 V N 3.320 123.300 119.914 0.111 0.000 2.439 16 V HA -0.301 3.819 4.120 0.000 0.000 0.253 16 V C 2.206 178.353 176.094 0.088 0.000 1.074 16 V CA 2.065 64.473 62.300 0.179 0.000 1.076 16 V CB -1.031 30.864 31.823 0.121 0.000 0.664 16 V HN 0.692 nan 8.190 nan 0.000 0.461 17 M N 0.310 119.918 119.600 0.013 0.000 2.149 17 M HA -0.218 4.262 4.480 0.000 0.000 0.261 17 M C 2.171 178.434 176.300 -0.061 0.000 1.064 17 M CA 2.163 57.456 55.300 -0.011 0.000 1.102 17 M CB -0.418 32.170 32.600 -0.019 0.000 1.369 17 M HN 0.494 nan 8.290 nan 0.000 0.408 18 N N -0.287 118.307 118.700 -0.178 0.000 2.188 18 N HA -0.185 4.556 4.740 0.000 0.000 0.184 18 N C 1.378 176.715 175.510 -0.289 0.000 1.018 18 N CA 1.577 54.453 53.050 -0.291 0.000 0.858 18 N CB -0.229 37.969 38.487 -0.481 0.000 0.989 18 N HN 0.463 nan 8.380 nan 0.000 0.426 19 Y N 0.721 121.029 120.300 0.014 0.000 2.314 19 Y HA 0.009 4.559 4.550 0.000 0.000 0.293 19 Y C 2.556 178.467 175.900 0.019 0.000 1.129 19 Y CA 0.319 58.427 58.100 0.014 0.000 1.201 19 Y CB -0.630 37.838 38.460 0.012 0.000 0.999 19 Y HN -0.138 nan 8.280 nan 0.000 0.541 20 V N -0.182 119.813 119.914 0.136 0.000 2.343 20 V HA -0.272 3.848 4.120 0.000 0.000 0.247 20 V C 2.338 178.479 176.094 0.078 0.000 1.051 20 V CA 1.602 63.964 62.300 0.104 0.000 1.036 20 V CB -0.785 31.088 31.823 0.084 0.000 0.654 20 V HN 0.332 nan 8.190 nan 0.000 0.451 21 L N 0.783 122.031 121.223 0.042 0.000 2.046 21 L HA -0.085 4.256 4.340 0.000 0.000 0.208 21 L C 2.428 179.314 176.870 0.027 0.000 1.077 21 L CA 2.366 57.223 54.840 0.027 0.000 0.747 21 L CB -0.931 41.125 42.059 -0.006 0.000 0.896 21 L HN 0.227 nan 8.230 nan 0.000 0.432 22 A N -0.351 122.490 122.820 0.034 0.000 1.902 22 A HA -0.165 4.156 4.320 0.000 0.000 0.217 22 A C 2.264 179.877 177.584 0.048 0.000 1.181 22 A CA 1.990 54.054 52.037 0.045 0.000 0.623 22 A CB -0.815 18.236 19.000 0.084 0.000 0.818 22 A HN 0.497 nan 8.150 nan 0.000 0.443 23 I N -0.307 120.302 120.570 0.065 0.000 2.142 23 I HA -0.281 3.889 4.170 0.000 0.000 0.240 23 I C 2.448 178.574 176.117 0.015 0.000 1.078 23 I CA 1.319 62.647 61.300 0.046 0.000 1.343 23 I CB -0.407 37.631 38.000 0.063 0.000 1.046 23 I HN 0.297 nan 8.210 nan 0.000 0.405 24 L N -0.081 121.155 121.223 0.023 0.000 2.017 24 L HA -0.200 4.140 4.340 0.000 0.000 0.208 24 L C 2.678 179.526 176.870 -0.037 0.000 1.073 24 L CA 1.665 56.495 54.840 -0.017 0.000 0.745 24 L CB -1.069 41.018 42.059 0.047 0.000 0.894 24 L HN 0.270 nan 8.230 nan 0.000 0.432 25 T N -1.187 113.362 114.554 -0.008 0.000 2.720 25 T HA -0.192 4.159 4.350 0.000 0.000 0.268 25 T C 1.895 176.583 174.700 -0.020 0.000 1.037 25 T CA 1.955 64.048 62.100 -0.012 0.000 1.144 25 T CB -0.350 68.518 68.868 -0.001 0.000 0.864 25 T HN 0.347 nan 8.240 nan 0.000 0.444 26 T N 2.248 116.795 114.554 -0.013 0.000 2.746 26 T HA 0.066 4.416 4.350 0.000 0.000 0.267 26 T C 1.916 176.598 174.700 -0.031 0.000 1.039 26 T CA 0.841 62.933 62.100 -0.014 0.000 1.142 26 T CB -0.399 68.468 68.868 -0.001 0.000 0.866 26 T HN 0.258 nan 8.240 nan 0.000 0.444 27 L N 0.373 121.566 121.223 -0.049 0.000 2.376 27 L HA 0.056 4.397 4.340 0.000 0.000 0.219 27 L C 2.406 179.220 176.870 -0.094 0.000 1.133 27 L CA 0.489 55.285 54.840 -0.074 0.000 0.816 27 L CB -0.365 41.632 42.059 -0.103 0.000 0.933 27 L HN 0.262 nan 8.230 nan 0.000 0.449 28 M N -0.406 119.140 119.600 -0.090 0.000 2.557 28 M HA -0.015 4.465 4.480 0.000 0.000 0.259 28 M C 0.547 176.813 176.300 -0.056 0.000 1.086 28 M CA 0.757 56.005 55.300 -0.087 0.000 1.096 28 M CB -0.614 31.942 32.600 -0.073 0.000 1.424 28 M HN 0.182 nan 8.290 nan 0.000 0.488 29 E N 0.802 120.977 120.200 -0.043 0.000 2.376 29 E HA -0.087 4.263 4.350 0.000 0.000 0.266 29 E C 0.823 177.404 176.600 -0.031 0.000 1.009 29 E CA -0.107 56.275 56.400 -0.030 0.000 0.902 29 E CB 0.714 30.401 29.700 -0.023 0.000 0.972 29 E HN 0.281 nan 8.360 nan 0.000 0.439 30 Q N 2.826 122.611 119.800 -0.025 0.000 2.112 30 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 30 Q C 1.472 177.459 176.000 -0.020 0.000 0.987 30 Q CA 1.815 57.605 55.803 -0.023 0.000 0.858 30 Q CB -0.089 28.639 28.738 -0.017 0.000 0.905 30 Q HN 0.733 nan 8.270 nan 0.000 0.420 31 G N -0.003 108.787 108.800 -0.017 0.000 3.233 31 G HA2 0.034 3.994 3.960 0.000 0.000 0.227 31 G HA3 0.034 3.994 3.960 0.000 0.000 0.227 31 G C -0.103 174.787 174.900 -0.016 0.000 1.175 31 G CA 0.460 45.551 45.100 -0.015 0.000 0.781 31 G HN 0.378 nan 8.290 nan 0.000 0.542 32 T N -2.609 111.933 114.554 -0.020 0.000 2.833 32 T HA 0.385 4.735 4.350 0.000 0.000 0.297 32 T C 0.209 174.894 174.700 -0.026 0.000 1.015 32 T CA -0.874 61.214 62.100 -0.020 0.000 0.963 32 T CB 1.179 70.035 68.868 -0.019 0.000 0.955 32 T HN 0.092 nan 8.240 nan 0.000 0.449 33 N N 2.026 120.712 118.700 -0.023 0.000 2.205 33 N HA 0.110 4.850 4.740 0.000 0.000 0.201 33 N C -0.022 175.474 175.510 -0.023 0.000 1.128 33 N CA -0.269 52.766 53.050 -0.026 0.000 0.867 33 N CB 0.665 39.140 38.487 -0.021 0.000 0.996 33 N HN 0.601 nan 8.380 nan 0.000 0.503 34 Q N 0.898 120.687 119.800 -0.018 0.000 2.389 34 Q HA 0.594 4.934 4.340 0.000 0.000 0.277 34 Q C -1.704 174.290 176.000 -0.011 0.000 1.082 34 Q CA -0.639 55.156 55.803 -0.013 0.000 0.810 34 Q CB 3.662 32.394 28.738 -0.009 0.000 1.374 34 Q HN -0.117 nan 8.270 nan 0.000 0.422 35 V N 1.874 121.783 119.914 -0.007 0.000 2.777 35 V HA 0.504 4.624 4.120 0.000 0.000 0.306 35 V C -1.628 174.465 176.094 -0.001 0.000 1.112 35 V CA -0.551 61.748 62.300 -0.003 0.000 0.917 35 V CB 2.257 34.080 31.823 -0.000 0.000 1.018 35 V HN 0.581 nan 8.190 nan 0.000 0.426 36 V N 6.846 126.759 119.914 -0.002 0.000 2.435 36 V HA 0.557 4.677 4.120 0.000 0.000 0.290 36 V C -0.157 175.932 176.094 -0.009 0.000 1.030 36 V CA -0.517 61.780 62.300 -0.005 0.000 0.881 36 V CB 1.800 33.618 31.823 -0.008 0.000 0.983 36 V HN 0.677 nan 8.190 nan 0.000 0.445 37 V N 5.571 125.477 119.914 -0.013 0.000 2.398 37 V HA 0.516 4.636 4.120 0.000 0.000 0.286 37 V C -0.019 176.050 176.094 -0.041 0.000 1.026 37 V CA -0.725 61.558 62.300 -0.028 0.000 0.868 37 V CB 1.467 33.278 31.823 -0.020 0.000 0.982 37 V HN 0.859 nan 8.190 nan 0.000 0.443 38 K N 2.940 123.303 120.400 -0.062 0.000 2.375 38 K HA 0.938 5.258 4.320 0.000 0.000 0.249 38 K C -0.776 175.771 176.600 -0.088 0.000 0.942 38 K CA -0.604 55.647 56.287 -0.061 0.000 0.806 38 K CB 2.670 35.142 32.500 -0.047 0.000 1.227 38 K HN 0.841 nan 8.250 nan 0.000 0.430 39 A N 1.918 124.696 122.820 -0.071 0.000 2.601 39 A HA 0.678 4.998 4.320 0.000 0.000 0.291 39 A C -1.515 176.038 177.584 -0.051 0.000 1.075 39 A CA -0.896 51.095 52.037 -0.078 0.000 0.671 39 A CB 1.482 20.429 19.000 -0.089 0.000 1.277 39 A HN 0.682 nan 8.150 nan 0.000 0.417 40 R N -0.115 120.358 120.500 -0.046 0.000 2.837 40 R HA 0.698 5.039 4.340 0.000 0.000 0.271 40 R C 0.726 177.011 176.300 -0.026 0.000 0.993 40 R CA -0.169 55.913 56.100 -0.031 0.000 0.931 40 R CB 1.812 32.097 30.300 -0.026 0.000 1.206 40 R HN 2.214 nan 8.270 nan 0.000 0.474 41 G N 1.865 110.654 108.800 -0.018 0.000 2.614 41 G HA2 -0.447 3.513 3.960 0.000 0.000 0.303 41 G HA3 -0.447 3.513 3.960 0.000 0.000 0.303 41 G C 0.760 175.652 174.900 -0.014 0.000 1.270 41 G CA 0.856 45.948 45.100 -0.014 0.000 0.988 41 G HN 0.835 nan 8.290 nan 0.000 0.551 42 R N 0.802 121.296 120.500 -0.010 0.000 2.193 42 R HA 0.025 4.365 4.340 0.000 0.000 0.229 42 R C 1.962 178.255 176.300 -0.011 0.000 1.110 42 R CA 1.948 58.044 56.100 -0.007 0.000 0.988 42 R CB -0.638 29.661 30.300 -0.003 0.000 0.871 42 R HN 0.589 nan 8.270 nan 0.000 0.458 43 N N 0.634 119.322 118.700 -0.020 0.000 2.512 43 N HA 0.034 4.774 4.740 0.000 0.000 0.183 43 N C 1.391 176.878 175.510 -0.038 0.000 1.073 43 N CA 0.338 53.368 53.050 -0.033 0.000 0.911 43 N CB -0.027 38.427 38.487 -0.055 0.000 0.964 43 N HN 0.234 nan 8.380 nan 0.000 0.447 44 I N 1.265 121.818 120.570 -0.029 0.000 2.226 44 I HA -0.280 3.890 4.170 0.000 0.000 0.245 44 I C 1.701 177.807 176.117 -0.018 0.000 1.100 44 I CA 0.897 62.181 61.300 -0.027 0.000 1.374 44 I CB -0.214 37.775 38.000 -0.019 0.000 1.057 44 I HN 0.204 nan 8.210 nan 0.000 0.413 45 N N 1.072 119.766 118.700 -0.011 0.000 2.166 45 N HA -0.160 4.580 4.740 0.000 0.000 0.186 45 N C 1.890 177.400 175.510 -0.000 0.000 1.019 45 N CA 1.281 54.328 53.050 -0.004 0.000 0.856 45 N CB -0.355 38.132 38.487 0.001 0.000 0.993 45 N HN 0.410 nan 8.380 nan 0.000 0.426 46 R N 0.607 121.105 120.500 -0.003 0.000 2.115 46 R HA 0.125 4.465 4.340 0.000 0.000 0.226 46 R C 2.187 178.485 176.300 -0.003 0.000 1.100 46 R CA 0.960 57.064 56.100 0.007 0.000 0.980 46 R CB -0.199 30.109 30.300 0.012 0.000 0.875 46 R HN 0.175 nan 8.270 nan 0.000 0.445 47 A N 0.849 123.651 122.820 -0.030 0.000 1.898 47 A HA -0.100 4.220 4.320 0.000 0.000 0.216 47 A C 2.324 179.903 177.584 -0.008 0.000 1.181 47 A CA 1.262 53.276 52.037 -0.039 0.000 0.620 47 A CB -0.477 18.490 19.000 -0.054 0.000 0.819 47 A HN 0.095 nan 8.150 nan 0.000 0.442 48 V N 0.753 120.664 119.914 -0.004 0.000 2.343 48 V HA -0.247 3.873 4.120 0.000 0.000 0.247 48 V C 2.165 178.268 176.094 0.015 0.000 1.051 48 V CA 2.254 64.557 62.300 0.005 0.000 1.036 48 V CB -0.847 30.978 31.823 0.003 0.000 0.654 48 V HN 0.496 nan 8.190 nan 0.000 0.451 49 D N 0.636 121.047 120.400 0.018 0.000 2.097 49 D HA -0.146 4.494 4.640 0.000 0.000 0.195 49 D C 2.274 178.597 176.300 0.038 0.000 0.989 49 D CA 1.772 55.788 54.000 0.026 0.000 0.827 49 D CB -0.444 40.374 40.800 0.029 0.000 0.966 49 D HN 0.432 nan 8.370 nan 0.000 0.456 50 A N 0.727 123.577 122.820 0.049 0.000 1.883 50 A HA -0.166 4.155 4.320 0.000 0.000 0.217 50 A C 2.573 180.195 177.584 0.062 0.000 1.186 50 A CA 1.494 53.574 52.037 0.071 0.000 0.624 50 A CB -0.833 18.224 19.000 0.094 0.000 0.822 50 A HN 0.161 nan 8.150 nan 0.000 0.444 51 V N 0.112 120.053 119.914 0.045 0.000 2.358 51 V HA -0.180 3.940 4.120 0.000 0.000 0.246 51 V C 2.539 178.660 176.094 0.046 0.000 1.047 51 V CA 2.037 64.363 62.300 0.044 0.000 1.035 51 V CB -0.651 31.188 31.823 0.028 0.000 0.658 51 V HN 0.504 nan 8.190 nan 0.000 0.452 52 E N -0.153 120.068 120.200 0.036 0.000 2.150 52 E HA -0.106 4.245 4.350 0.000 0.000 0.193 52 E C 2.152 178.771 176.600 0.033 0.000 0.985 52 E CA 1.039 57.457 56.400 0.031 0.000 0.814 52 E CB -0.183 29.529 29.700 0.021 0.000 0.752 52 E HN 0.566 nan 8.360 nan 0.000 0.466 53 I N 0.340 120.933 120.570 0.038 0.000 2.179 53 I HA -0.250 3.920 4.170 0.000 0.000 0.242 53 I C 2.371 178.518 176.117 0.050 0.000 1.088 53 I CA 0.737 62.056 61.300 0.033 0.000 1.357 53 I CB -0.209 37.815 38.000 0.040 0.000 1.051 53 I HN -0.059 nan 8.210 nan 0.000 0.409 54 V N 0.622 120.590 119.914 0.090 0.000 2.261 54 V HA -0.276 3.844 4.120 0.000 0.000 0.246 54 V C 2.621 178.819 176.094 0.173 0.000 1.047 54 V CA 1.762 64.162 62.300 0.166 0.000 1.015 54 V CB -0.750 31.164 31.823 0.151 0.000 0.642 54 V HN 0.358 nan 8.190 nan 0.000 0.446 55 R N 0.061 120.626 120.500 0.107 0.000 2.091 55 R HA -0.152 4.189 4.340 0.000 0.000 0.238 55 R C 2.304 178.641 176.300 0.060 0.000 1.136 55 R CA 1.205 57.358 56.100 0.089 0.000 0.959 55 R CB -0.283 30.050 30.300 0.055 0.000 0.856 55 R HN 0.406 nan 8.270 nan 0.000 0.437 56 K N 0.033 120.447 120.400 0.023 0.000 2.228 56 K HA -0.080 4.240 4.320 0.000 0.000 0.202 56 K C 1.910 178.463 176.600 -0.078 0.000 1.051 56 K CA 0.636 56.913 56.287 -0.016 0.000 0.960 56 K CB -0.158 32.331 32.500 -0.019 0.000 0.743 56 K HN 0.175 nan 8.250 nan 0.000 0.458 57 R N -0.373 120.049 120.500 -0.130 0.000 2.119 57 R HA 0.019 4.359 4.340 0.000 0.000 0.222 57 R C 0.136 176.055 176.300 -0.635 0.000 1.088 57 R CA 0.820 56.682 56.100 -0.396 0.000 0.984 57 R CB 0.256 30.258 30.300 -0.498 0.000 0.884 57 R HN -0.007 nan 8.270 nan 0.000 0.447 58 F N -0.222 119.732 119.950 0.006 0.000 2.761 58 F HA 0.417 4.944 4.527 -0.000 0.000 0.367 58 F C 0.968 176.771 175.800 0.005 0.000 1.386 58 F CA -0.446 57.557 58.000 0.005 0.000 1.177 58 F CB 0.966 39.969 39.000 0.006 0.000 1.092 58 F HN 0.000 nan 8.300 nan 0.000 0.517 59 A N 0.119 122.991 122.820 0.086 0.000 2.084 59 A HA -0.196 4.124 4.320 0.000 0.000 0.221 59 A C 2.147 179.772 177.584 0.067 0.000 1.161 59 A CA 1.640 53.714 52.037 0.062 0.000 0.653 59 A CB -0.302 18.711 19.000 0.022 0.000 0.802 59 A HN 0.479 nan 8.150 nan 0.000 0.457 60 K N -0.673 119.777 120.400 0.083 0.000 2.379 60 K HA 0.006 4.326 4.320 0.000 0.000 0.194 60 K C 0.893 177.534 176.600 0.069 0.000 1.031 60 K CA 0.809 57.136 56.287 0.066 0.000 1.037 60 K CB 0.164 32.698 32.500 0.057 0.000 0.824 60 K HN 0.721 nan 8.250 nan 0.000 0.516 61 N N 0.119 118.876 118.700 0.095 0.000 2.118 61 N HA 0.063 4.803 4.740 0.000 0.000 0.226 61 N C -0.084 175.448 175.510 0.037 0.000 1.305 61 N CA -0.130 52.954 53.050 0.057 0.000 0.890 61 N CB 0.721 39.235 38.487 0.045 0.000 1.118 61 N HN -0.012 nan 8.380 nan 0.000 0.511 62 I N 2.156 122.766 120.570 0.066 0.000 2.382 62 I HA 0.245 4.415 4.170 0.000 0.000 0.286 62 I C -0.572 175.573 176.117 0.046 0.000 1.002 62 I CA -0.766 60.560 61.300 0.042 0.000 1.135 62 I CB 1.658 39.692 38.000 0.058 0.000 1.288 62 I HN 0.111 nan 8.210 nan 0.000 0.448 63 E N 6.815 127.031 120.200 0.026 0.000 2.221 63 E HA 0.611 4.961 4.350 0.000 0.000 0.268 63 E C -0.951 175.660 176.600 0.018 0.000 0.933 63 E CA -0.881 55.533 56.400 0.023 0.000 0.809 63 E CB 2.408 32.118 29.700 0.016 0.000 1.190 63 E HN 0.451 nan 8.360 nan 0.000 0.406 64 I N 3.014 123.595 120.570 0.017 0.000 2.281 64 I HA 0.077 4.247 4.170 0.000 0.000 0.293 64 I C 1.268 177.390 176.117 0.009 0.000 1.085 64 I CA -0.245 61.063 61.300 0.013 0.000 1.257 64 I CB 0.625 38.633 38.000 0.013 0.000 1.430 64 I HN 0.689 nan 8.210 nan 0.000 0.489 65 K N 3.385 123.788 120.400 0.006 0.000 2.103 65 K HA -0.056 4.264 4.320 0.000 0.000 0.204 65 K C 0.059 176.660 176.600 0.002 0.000 1.052 65 K CA 1.114 57.404 56.287 0.003 0.000 0.945 65 K CB 0.317 32.818 32.500 0.001 0.000 0.722 65 K HN 0.667 nan 8.250 nan 0.000 0.443 66 D N -1.335 119.066 120.400 0.002 0.000 2.663 66 D HA 0.353 4.993 4.640 0.000 0.000 0.233 66 D C -1.701 174.598 176.300 -0.001 0.000 1.240 66 D CA -0.593 53.407 54.000 0.000 0.000 0.774 66 D CB 1.356 42.156 40.800 -0.001 0.000 1.443 66 D HN -0.040 nan 8.370 nan 0.000 0.441 67 I N 1.900 122.470 120.570 -0.001 0.000 2.607 67 I HA 0.423 4.593 4.170 0.000 0.000 0.290 67 I C -0.661 175.453 176.117 -0.004 0.000 1.129 67 I CA -0.729 60.570 61.300 -0.003 0.000 1.042 67 I CB 2.075 40.074 38.000 -0.002 0.000 1.242 67 I HN 0.144 nan 8.210 nan 0.000 0.421 68 K N 6.748 127.144 120.400 -0.006 0.000 2.464 68 K HA 0.711 5.031 4.320 0.000 0.000 0.253 68 K C -1.211 175.385 176.600 -0.008 0.000 0.933 68 K CA -0.743 55.541 56.287 -0.006 0.000 0.801 68 K CB 3.358 35.855 32.500 -0.006 0.000 1.271 68 K HN 0.568 nan 8.250 nan 0.000 0.430 69 I N -1.935 118.631 120.570 -0.007 0.000 2.740 69 I HA 0.640 4.810 4.170 0.000 0.000 0.303 69 I C -0.837 175.275 176.117 -0.007 0.000 1.044 69 I CA -0.574 60.721 61.300 -0.008 0.000 1.064 69 I CB 2.156 40.151 38.000 -0.007 0.000 1.249 69 I HN 0.489 nan 8.210 nan 0.000 0.433 70 D N 1.511 121.906 120.400 -0.008 0.000 2.768 70 D HA 0.642 5.282 4.640 0.000 0.000 0.327 70 D C -1.635 174.660 176.300 -0.008 0.000 1.302 70 D CA 0.026 54.021 54.000 -0.008 0.000 0.897 70 D CB 2.515 43.310 40.800 -0.008 0.000 1.420 70 D HN 0.902 nan 8.370 nan 0.000 0.494 71 S N -0.295 115.401 115.700 -0.007 0.000 2.537 71 S HA 0.608 5.078 4.470 0.000 0.000 0.270 71 S C -1.355 173.241 174.600 -0.006 0.000 1.142 71 S CA -0.863 57.333 58.200 -0.007 0.000 0.870 71 S CB 2.030 65.226 63.200 -0.006 0.000 1.112 71 S HN 0.367 nan 8.310 nan 0.000 0.466 72 Q N 0.584 120.380 119.800 -0.006 0.000 2.342 72 Q HA 0.459 4.799 4.340 0.000 0.000 0.267 72 Q C -1.159 174.838 176.000 -0.005 0.000 1.038 72 Q CA -0.598 55.202 55.803 -0.006 0.000 0.832 72 Q CB 2.305 31.040 28.738 -0.006 0.000 1.323 72 Q HN 0.814 nan 8.270 nan 0.000 0.448 73 E N 3.117 123.315 120.200 -0.004 0.000 2.167 73 E HA 0.338 4.688 4.350 0.000 0.000 0.284 73 E C -0.969 175.630 176.600 -0.003 0.000 1.016 73 E CA -0.414 55.984 56.400 -0.003 0.000 0.817 73 E CB 0.577 30.276 29.700 -0.003 0.000 1.080 73 E HN 0.485 nan 8.360 nan 0.000 0.397 74 I N 1.613 122.181 120.570 -0.003 0.000 2.493 74 I HA 0.616 4.787 4.170 0.000 0.000 0.298 74 I C -0.616 175.500 176.117 -0.002 0.000 0.998 74 I CA -0.831 60.467 61.300 -0.003 0.000 1.137 74 I CB 1.659 39.657 38.000 -0.003 0.000 1.310 74 I HN 0.588 nan 8.210 nan 0.000 0.445 75 E N 5.093 125.292 120.200 -0.002 0.000 2.408 75 E HA 0.755 5.105 4.350 0.000 0.000 0.275 75 E C -1.472 175.128 176.600 -0.001 0.000 0.935 75 E CA -0.958 55.441 56.400 -0.001 0.000 0.775 75 E CB 2.664 32.364 29.700 -0.001 0.000 1.277 75 E HN 0.657 nan 8.360 nan 0.000 0.455 76 V N -1.026 118.887 119.914 -0.001 0.000 3.040 76 V HA 0.639 4.759 4.120 0.000 0.000 0.312 76 V C -1.281 174.813 176.094 -0.000 0.000 1.115 76 V CA -0.947 61.353 62.300 -0.001 0.000 0.998 76 V CB 1.655 33.478 31.823 -0.000 0.000 1.042 76 V HN 0.741 nan 8.190 nan 0.000 0.433 77 Q N 1.332 121.131 119.800 -0.000 0.000 2.342 77 Q HA 0.667 5.007 4.340 0.000 0.000 0.267 77 Q C 0.062 176.062 176.000 -0.000 0.000 1.038 77 Q CA -0.286 55.517 55.803 -0.000 0.000 0.832 77 Q CB 1.936 30.674 28.738 -0.000 0.000 1.323 77 Q HN 1.100 nan 8.270 nan 0.000 0.448 78 T N -1.752 112.802 114.554 -0.000 0.000 2.882 78 T HA 0.292 4.642 4.350 0.000 0.000 0.287 78 T C -1.507 173.193 174.700 0.000 0.000 1.014 78 T CA -1.482 60.618 62.100 -0.000 0.000 1.049 78 T CB 0.577 69.445 68.868 -0.000 0.000 1.001 78 T HN 0.411 nan 8.240 nan 0.000 0.525 79 P HA -0.039 nan 4.420 nan 0.000 0.222 79 P C 0.725 178.025 177.300 0.000 0.000 1.147 79 P CA 0.876 63.976 63.100 0.000 0.000 0.790 79 P CB 0.190 31.890 31.700 0.000 0.000 0.780 80 E N -0.680 119.520 120.200 0.000 0.000 2.403 80 E HA 0.209 4.559 4.350 0.000 0.000 0.188 80 E C 1.306 177.906 176.600 -0.000 0.000 1.056 80 E CA 0.201 56.601 56.400 0.000 0.000 0.892 80 E CB -0.540 29.160 29.700 0.000 0.000 1.049 80 E HN 0.294 nan 8.360 nan 0.000 0.465 81 G N 1.945 110.745 108.800 -0.000 0.000 2.143 81 G HA2 -0.318 3.642 3.960 0.000 0.000 0.249 81 G HA3 -0.318 3.642 3.960 0.000 0.000 0.249 81 G C 0.241 175.141 174.900 -0.000 0.000 0.981 81 G CA 0.390 45.490 45.100 -0.000 0.000 0.665 81 G HN 0.364 nan 8.290 nan 0.000 0.528 82 Q N 0.804 120.604 119.800 -0.000 0.000 2.274 82 Q HA 0.559 4.899 4.340 0.000 0.000 0.256 82 Q C -0.274 175.726 176.000 -0.000 0.000 0.927 82 Q CA -0.195 55.608 55.803 -0.000 0.000 0.939 82 Q CB 0.693 29.430 28.738 -0.000 0.000 1.201 82 Q HN 0.187 nan 8.270 nan 0.000 0.426 83 T N 4.902 119.456 114.554 -0.000 0.000 2.845 83 T HA 0.447 4.797 4.350 0.000 0.000 0.288 83 T C -0.561 174.139 174.700 -0.001 0.000 0.980 83 T CA -0.407 61.693 62.100 -0.001 0.000 1.071 83 T CB 0.555 69.422 68.868 -0.001 0.000 0.941 83 T HN 0.498 nan 8.240 nan 0.000 0.487 84 R N 2.023 122.523 120.500 -0.001 0.000 2.513 84 R HA 0.609 4.949 4.340 0.000 0.000 0.301 84 R C -0.277 176.022 176.300 -0.001 0.000 0.968 84 R CA -0.811 55.288 56.100 -0.001 0.000 0.872 84 R CB 1.839 32.139 30.300 -0.001 0.000 1.177 84 R HN 0.779 nan 8.270 nan 0.000 0.444 85 T N -0.162 114.391 114.554 -0.001 0.000 2.901 85 T HA 0.683 5.033 4.350 0.000 0.000 0.293 85 T C -0.216 174.483 174.700 -0.001 0.000 1.084 85 T CA -1.022 61.077 62.100 -0.001 0.000 1.008 85 T CB 2.528 71.395 68.868 -0.001 0.000 1.170 85 T HN 0.479 nan 8.240 nan 0.000 0.509 86 R N 0.010 120.509 120.500 -0.002 0.000 2.680 86 R HA 0.515 4.856 4.340 0.000 0.000 0.269 86 R C -0.906 175.392 176.300 -0.003 0.000 1.026 86 R CA -0.988 55.111 56.100 -0.002 0.000 0.889 86 R CB 2.312 32.611 30.300 -0.002 0.000 1.241 86 R HN 0.594 nan 8.270 nan 0.000 0.463 87 R N 1.041 121.540 120.500 -0.003 0.000 2.532 87 R HA 0.560 4.900 4.340 0.000 0.000 0.295 87 R C -0.921 175.376 176.300 -0.005 0.000 0.968 87 R CA -0.841 55.257 56.100 -0.004 0.000 0.916 87 R CB 2.108 32.406 30.300 -0.004 0.000 1.124 87 R HN 0.196 nan 8.270 nan 0.000 0.463 88 V N 1.825 121.736 119.914 -0.006 0.000 2.531 88 V HA 0.223 4.343 4.120 0.000 0.000 0.301 88 V C -0.031 176.058 176.094 -0.008 0.000 1.034 88 V CA -0.662 61.634 62.300 -0.007 0.000 0.865 88 V CB 1.991 33.809 31.823 -0.008 0.000 0.995 88 V HN 0.775 nan 8.190 nan 0.000 0.424 89 S N 3.003 118.697 115.700 -0.009 0.000 2.617 89 S HA 0.728 5.198 4.470 0.000 0.000 0.269 89 S C 0.182 174.774 174.600 -0.013 0.000 1.292 89 S CA -0.482 57.712 58.200 -0.010 0.000 1.010 89 S CB 1.420 64.614 63.200 -0.009 0.000 0.944 89 S HN 1.036 nan 8.310 nan 0.000 0.536 90 S N 0.892 116.584 115.700 -0.014 0.000 2.618 90 S HA 0.804 5.274 4.470 0.000 0.000 0.277 90 S C -0.976 173.613 174.600 -0.018 0.000 1.138 90 S CA -0.828 57.361 58.200 -0.018 0.000 0.844 90 S CB 1.269 64.458 63.200 -0.018 0.000 1.127 90 S HN 0.701 nan 8.310 nan 0.000 0.474 91 I N 0.680 121.237 120.570 -0.022 0.000 2.722 91 I HA 0.547 4.717 4.170 0.000 0.000 0.295 91 I C -1.844 174.259 176.117 -0.023 0.000 1.161 91 I CA -0.692 60.596 61.300 -0.020 0.000 1.032 91 I CB 2.034 40.022 38.000 -0.019 0.000 1.244 91 I HN 1.036 nan 8.210 nan 0.000 0.421 92 E N 7.571 127.760 120.200 -0.018 0.000 2.246 92 E HA 0.569 4.919 4.350 0.000 0.000 0.266 92 E C -1.668 174.924 176.600 -0.013 0.000 0.880 92 E CA -0.766 55.624 56.400 -0.018 0.000 0.762 92 E CB 2.405 32.096 29.700 -0.015 0.000 1.180 92 E HN 0.480 nan 8.360 nan 0.000 0.416 93 I N 2.646 123.208 120.570 -0.012 0.000 2.418 93 I HA 0.269 4.440 4.170 0.000 0.000 0.287 93 I C -0.670 175.445 176.117 -0.004 0.000 1.008 93 I CA -1.168 60.128 61.300 -0.006 0.000 1.104 93 I CB 1.789 39.786 38.000 -0.004 0.000 1.264 93 I HN 0.683 nan 8.210 nan 0.000 0.438 94 c N 8.152 126.751 118.600 -0.002 0.000 2.307 94 c HA 0.608 5.178 4.570 0.000 0.000 0.340 94 c C -0.112 173.979 174.090 0.002 0.000 1.275 94 c CA -0.473 55.855 56.329 -0.001 0.000 1.811 94 c CB -0.490 42.019 42.510 -0.002 0.000 2.372 94 c HN 0.677 nan 8.230 nan 0.000 0.531 95 L N 5.639 126.863 121.223 0.003 0.000 2.307 95 L HA 0.595 4.935 4.340 0.000 0.000 0.284 95 L C -0.069 176.799 176.870 -0.002 0.000 1.023 95 L CA -0.058 54.785 54.840 0.005 0.000 0.810 95 L CB 1.414 43.480 42.059 0.010 0.000 1.231 95 L HN 0.705 nan 8.230 nan 0.000 0.423 96 E N 3.664 123.863 120.200 -0.002 0.000 2.234 96 E HA 0.288 4.638 4.350 0.000 0.000 0.266 96 E C -1.273 175.320 176.600 -0.013 0.000 0.877 96 E CA -0.811 55.584 56.400 -0.009 0.000 0.758 96 E CB 2.215 31.912 29.700 -0.005 0.000 1.170 96 E HN 0.409 nan 8.360 nan 0.000 0.415 97 K N 2.628 123.012 120.400 -0.026 0.000 2.143 97 K HA 0.516 4.836 4.320 0.000 0.000 0.272 97 K C -0.545 176.040 176.600 -0.025 0.000 1.001 97 K CA -0.422 55.842 56.287 -0.037 0.000 0.915 97 K CB 1.182 33.640 32.500 -0.069 0.000 1.047 97 K HN 0.564 nan 8.250 nan 0.000 0.458 98 A N 2.950 125.760 122.820 -0.018 0.000 2.531 98 A HA 0.191 4.511 4.320 0.000 0.000 0.236 98 A C 1.373 178.948 177.584 -0.014 0.000 1.062 98 A CA 0.695 52.726 52.037 -0.009 0.000 0.760 98 A CB -0.457 18.542 19.000 -0.001 0.000 0.995 98 A HN 1.052 nan 8.150 nan 0.000 0.501 99 G N 0.765 109.560 108.800 -0.010 0.000 3.135 99 G HA2 -0.416 3.544 3.960 0.000 0.000 0.315 99 G HA3 -0.416 3.544 3.960 0.000 0.000 0.315 99 G C 1.135 176.025 174.900 -0.016 0.000 1.187 99 G CA 2.451 47.545 45.100 -0.010 0.000 1.089 99 G HN 1.083 nan 8.290 nan 0.000 0.972 100 E N -2.080 118.110 120.200 -0.016 0.000 3.952 100 E HA 0.367 4.717 4.350 0.000 0.000 0.223 100 E C 0.438 177.023 176.600 -0.026 0.000 1.295 100 E CA 1.099 57.485 56.400 -0.022 0.000 1.670 100 E CB 0.287 29.978 29.700 -0.016 0.000 1.588 100 E HN 0.769 nan 8.360 nan 0.000 0.664 101 S N -1.090 114.601 115.700 -0.015 0.000 2.645 101 S HA 0.769 5.240 4.470 0.000 0.000 0.268 101 S C -1.798 172.803 174.600 0.002 0.000 1.110 101 S CA 0.108 58.303 58.200 -0.010 0.000 0.823 101 S CB 0.553 63.745 63.200 -0.014 0.000 1.091 101 S HN 1.035 nan 8.310 nan 0.000 0.466 102 A N 0.000 122.827 122.820 0.012 0.000 2.254 102 A HA 0.000 4.320 4.320 0.000 0.000 0.244 102 A CA 0.000 52.047 52.037 0.016 0.000 0.836 102 A CB 0.000 19.006 19.000 0.011 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486