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 3ic5_1_B DATA FIRST_RESID 2 DATA SEQUENCE RWNICVVGAG KIGQXIAALL KTSSNYSVTV ADHDLAALAV LNRXGVATKQ DATA SEQUENCE VDAKDEAGLA KALGGFDAVI SAAPFFLTPI IAKAAKAAGA HYFDLTEDVA DATA SEQUENCE ATNAVRALVE DSQT 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.137 176.300 -0.271 0.000 0.893 2 R CA 0.000 55.946 56.100 -0.257 0.000 0.921 2 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 3 W N 1.698 122.952 121.300 -0.078 0.000 2.216 3 W HA 0.209 4.869 4.660 -0.001 0.000 0.326 3 W C 0.773 177.379 176.519 0.144 0.000 1.319 3 W CA 0.114 57.494 57.345 0.059 0.000 1.213 3 W CB 0.320 29.867 29.460 0.145 0.000 1.171 3 W HN 0.305 nan 8.180 nan 0.000 0.557 4 N N 4.032 122.965 118.700 0.388 0.000 2.439 4 N HA 0.371 5.111 4.740 -0.001 0.000 0.249 4 N C -1.246 174.571 175.510 0.513 0.000 1.003 4 N CA -0.259 53.011 53.050 0.367 0.000 0.942 4 N CB 0.239 38.849 38.487 0.204 0.000 1.115 4 N HN 0.315 nan 8.380 nan 0.000 0.505 5 I N 1.927 122.750 120.570 0.422 0.000 2.433 5 I HA 0.296 4.466 4.170 -0.001 0.000 0.292 5 I C -0.292 175.798 176.117 -0.045 0.000 1.001 5 I CA -1.014 60.418 61.300 0.219 0.000 1.119 5 I CB 1.782 39.851 38.000 0.116 0.000 1.289 5 I HN 0.401 nan 8.210 nan 0.000 0.438 6 C N 7.544 126.584 119.300 -0.433 0.000 2.264 6 C HA 0.541 5.000 4.460 -0.001 0.000 0.324 6 C C 0.135 174.943 174.990 -0.303 0.000 1.267 6 C CA -0.339 58.237 59.018 -0.737 0.000 1.618 6 C CB 0.086 26.989 27.740 -1.396 0.000 2.278 6 C HN 0.546 nan 8.230 nan 0.000 0.499 7 V N 7.726 127.525 119.914 -0.192 0.000 2.408 7 V HA 0.236 4.355 4.120 -0.001 0.000 0.267 7 V C 0.225 176.268 176.094 -0.086 0.000 1.047 7 V CA -0.115 62.124 62.300 -0.102 0.000 0.937 7 V CB 1.262 33.045 31.823 -0.068 0.000 0.999 7 V HN 0.705 nan 8.190 nan 0.000 0.472 8 V N 4.911 124.798 119.914 -0.046 0.000 2.334 8 V HA 0.819 4.938 4.120 -0.001 0.000 0.267 8 V C 0.633 176.722 176.094 -0.009 0.000 1.040 8 V CA 0.356 62.643 62.300 -0.022 0.000 0.866 8 V CB 0.516 32.344 31.823 0.008 0.000 1.019 8 V HN 1.202 nan 8.190 nan 0.000 0.468 9 G N 4.019 112.809 108.800 -0.015 0.000 3.162 9 G HA2 0.329 4.289 3.960 -0.001 0.000 0.599 9 G HA3 0.329 4.289 3.960 -0.001 0.000 0.599 9 G C -0.203 174.678 174.900 -0.031 0.000 1.335 9 G CA -0.265 44.825 45.100 -0.017 0.000 1.091 9 G HN 1.180 nan 8.290 nan 0.000 0.570 10 A N 1.461 124.253 122.820 -0.046 0.000 2.610 10 A HA 0.750 5.070 4.320 -0.001 0.000 0.286 10 A C 1.499 179.059 177.584 -0.040 0.000 1.306 10 A CA 1.149 53.157 52.037 -0.048 0.000 0.942 10 A CB -0.173 18.787 19.000 -0.066 0.000 1.112 10 A HN 1.999 nan 8.150 nan 0.000 0.527 11 G N -0.404 108.379 108.800 -0.029 0.000 2.525 11 G HA2 0.277 4.236 3.960 -0.001 0.000 0.276 11 G HA3 0.277 4.236 3.960 -0.001 0.000 0.276 11 G C 0.974 175.864 174.900 -0.016 0.000 1.388 11 G CA 0.147 45.236 45.100 -0.019 0.000 1.050 11 G HN 0.232 nan 8.290 nan 0.000 0.520 12 K N -0.975 119.419 120.400 -0.010 0.000 2.026 12 K HA -0.047 4.273 4.320 -0.001 0.000 0.208 12 K C 2.350 178.944 176.600 -0.010 0.000 1.048 12 K CA 1.081 57.362 56.287 -0.008 0.000 0.929 12 K CB -0.444 32.054 32.500 -0.004 0.000 0.713 12 K HN 0.320 nan 8.250 nan 0.000 0.439 13 I N 0.514 121.078 120.570 -0.010 0.000 2.286 13 I HA -0.144 4.025 4.170 -0.001 0.000 0.248 13 I C 2.213 178.322 176.117 -0.015 0.000 1.115 13 I CA 1.746 63.040 61.300 -0.010 0.000 1.392 13 I CB -1.551 36.444 38.000 -0.009 0.000 1.065 13 I HN 0.397 nan 8.210 nan 0.000 0.418 14 G N 0.216 109.005 108.800 -0.017 0.000 2.418 14 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 14 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 14 G C 1.052 175.939 174.900 -0.022 0.000 1.158 14 G CA 0.037 45.123 45.100 -0.022 0.000 0.771 14 G HN 0.408 nan 8.290 nan 0.000 0.545 18 A N 1.341 124.146 122.820 -0.026 0.000 1.883 18 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 18 A C 2.380 179.963 177.584 -0.001 0.000 1.186 18 A CA 2.686 54.715 52.037 -0.012 0.000 0.624 18 A CB -1.215 17.780 19.000 -0.008 0.000 0.822 18 A HN 0.670 nan 8.150 nan 0.000 0.444 19 A N -0.313 122.505 122.820 -0.003 0.000 1.908 19 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 19 A C 2.253 179.840 177.584 0.005 0.000 1.181 19 A CA 1.648 53.687 52.037 0.003 0.000 0.627 19 A CB -0.709 18.291 19.000 0.000 0.000 0.818 19 A HN 0.726 nan 8.150 nan 0.000 0.445 20 L N -0.578 120.641 121.223 -0.006 0.000 2.017 20 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 20 L C 2.409 179.282 176.870 0.006 0.000 1.073 20 L CA 1.676 56.511 54.840 -0.009 0.000 0.745 20 L CB -0.247 41.791 42.059 -0.034 0.000 0.894 20 L HN 0.429 nan 8.230 nan 0.000 0.432 21 L N -0.173 121.048 121.223 -0.004 0.000 2.093 21 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 21 L C 2.727 179.655 176.870 0.097 0.000 1.085 21 L CA 1.302 56.167 54.840 0.041 0.000 0.755 21 L CB -0.638 41.427 42.059 0.010 0.000 0.904 21 L HN 0.319 nan 8.230 nan 0.000 0.435 22 K N 0.331 120.768 120.400 0.062 0.000 2.032 22 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 22 K C 1.891 178.527 176.600 0.060 0.000 1.048 22 K CA 2.070 58.394 56.287 0.061 0.000 0.927 22 K CB -0.113 32.411 32.500 0.040 0.000 0.712 22 K HN 0.417 nan 8.250 nan 0.000 0.441 23 T N -1.001 113.583 114.554 0.050 0.000 3.148 23 T HA 0.019 4.368 4.350 -0.001 0.000 0.253 23 T C 1.006 175.743 174.700 0.061 0.000 1.134 23 T CA 0.184 62.311 62.100 0.045 0.000 1.051 23 T CB -0.166 68.721 68.868 0.032 0.000 0.959 23 T HN 0.247 nan 8.240 nan 0.000 0.525 24 S N 0.778 116.536 115.700 0.097 0.000 2.626 24 S HA 0.300 4.769 4.470 -0.001 0.000 0.257 24 S C 0.998 175.656 174.600 0.096 0.000 1.288 24 S CA -0.399 57.883 58.200 0.137 0.000 0.980 24 S CB 0.950 64.327 63.200 0.295 0.000 0.975 24 S HN 0.193 nan 8.310 nan 0.000 0.577 25 S N 0.570 116.315 115.700 0.076 0.000 2.539 25 S HA 0.285 4.754 4.470 -0.001 0.000 0.221 25 S C 0.610 175.176 174.600 -0.057 0.000 0.987 25 S CA -0.526 57.682 58.200 0.013 0.000 0.929 25 S CB -0.277 62.928 63.200 0.009 0.000 0.832 25 S HN 0.721 nan 8.310 nan 0.000 0.492 26 N N 0.081 118.695 118.700 -0.143 0.000 2.113 26 N HA 0.211 4.951 4.740 -0.001 0.000 0.223 26 N C -1.152 174.034 175.510 -0.541 0.000 1.310 26 N CA 0.196 53.016 53.050 -0.385 0.000 0.896 26 N CB 0.913 39.077 38.487 -0.540 0.000 1.097 26 N HN 0.325 nan 8.380 nan 0.000 0.507 27 Y N 0.334 120.719 120.300 0.141 0.000 2.499 27 Y HA 0.516 5.066 4.550 -0.001 0.000 0.347 27 Y C 0.135 176.099 175.900 0.106 0.000 0.987 27 Y CA -0.857 57.338 58.100 0.159 0.000 1.044 27 Y CB 1.777 40.306 38.460 0.114 0.000 1.245 27 Y HN -0.291 nan 8.280 nan 0.000 0.461 28 S N 1.434 117.289 115.700 0.258 0.000 2.532 28 S HA 0.707 5.176 4.470 -0.001 0.000 0.301 28 S C -1.278 173.450 174.600 0.213 0.000 1.083 28 S CA -0.843 57.470 58.200 0.188 0.000 1.025 28 S CB 2.114 65.403 63.200 0.150 0.000 1.056 28 S HN 0.491 nan 8.310 nan 0.000 0.494 29 V N 2.254 122.265 119.914 0.161 0.000 2.709 29 V HA 0.742 4.861 4.120 -0.001 0.000 0.308 29 V C -0.979 175.188 176.094 0.122 0.000 1.062 29 V CA -0.061 62.315 62.300 0.125 0.000 0.901 29 V CB 2.179 34.042 31.823 0.066 0.000 1.003 29 V HN 0.952 nan 8.190 nan 0.000 0.425 30 T N 5.411 120.024 114.554 0.098 0.000 2.841 30 T HA 0.605 4.955 4.350 -0.001 0.000 0.283 30 T C -0.834 173.839 174.700 -0.045 0.000 1.000 30 T CA -0.359 61.783 62.100 0.071 0.000 0.977 30 T CB 1.680 70.676 68.868 0.214 0.000 0.979 30 T HN 0.552 nan 8.240 nan 0.000 0.446 31 V N 2.572 122.474 119.914 -0.020 0.000 2.370 31 V HA 0.729 4.849 4.120 -0.001 0.000 0.283 31 V C 0.196 176.268 176.094 -0.037 0.000 1.023 31 V CA -0.841 61.434 62.300 -0.043 0.000 0.857 31 V CB 1.107 32.913 31.823 -0.028 0.000 0.985 31 V HN 1.076 nan 8.190 nan 0.000 0.443 32 A N 3.897 126.683 122.820 -0.056 0.000 2.304 32 A HA 0.832 5.152 4.320 -0.001 0.000 0.323 32 A C -0.664 176.908 177.584 -0.020 0.000 1.195 32 A CA -0.291 51.727 52.037 -0.030 0.000 0.826 32 A CB 1.212 20.187 19.000 -0.041 0.000 1.184 32 A HN 0.880 nan 8.150 nan 0.000 0.496 33 D N -1.469 118.924 120.400 -0.012 0.000 2.671 33 D HA 0.368 5.007 4.640 -0.001 0.000 0.273 33 D C 0.470 176.766 176.300 -0.008 0.000 1.264 33 D CA -0.157 53.825 54.000 -0.030 0.000 0.788 33 D CB 0.802 41.527 40.800 -0.126 0.000 1.324 33 D HN 0.647 nan 8.370 nan 0.000 0.424 34 H N -1.088 117.983 119.070 0.002 0.000 2.525 34 H HA 0.251 4.806 4.556 -0.001 0.000 0.275 34 H C 0.001 175.334 175.328 0.007 0.000 0.984 34 H CA -0.010 56.041 56.048 0.006 0.000 1.264 34 H CB 0.214 29.981 29.762 0.008 0.000 1.432 34 H HN 0.052 nan 8.280 nan 0.000 0.549 35 D N 1.312 121.429 120.400 -0.472 0.000 2.380 35 D HA 0.038 4.677 4.640 -0.001 0.000 0.230 35 D C 1.194 177.416 176.300 -0.130 0.000 1.154 35 D CA -0.298 53.537 54.000 -0.274 0.000 0.859 35 D CB 0.755 41.325 40.800 -0.382 0.000 1.045 35 D HN 0.301 nan 8.370 nan 0.000 0.495 36 L N 2.756 123.945 121.223 -0.056 0.000 2.129 36 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 36 L C 2.012 178.862 176.870 -0.033 0.000 1.087 36 L CA 1.465 56.285 54.840 -0.032 0.000 0.757 36 L CB -0.421 41.632 42.059 -0.010 0.000 0.896 36 L HN 0.415 nan 8.230 nan 0.000 0.434 37 A N -0.740 122.057 122.820 -0.038 0.000 2.147 37 A HA 0.256 4.575 4.320 -0.001 0.000 0.211 37 A C 2.449 180.010 177.584 -0.039 0.000 1.160 37 A CA 0.873 52.892 52.037 -0.029 0.000 0.781 37 A CB -0.179 18.808 19.000 -0.021 0.000 0.842 37 A HN 0.328 nan 8.150 nan 0.000 0.475 38 A N 0.033 122.813 122.820 -0.066 0.000 1.929 38 A HA 0.114 4.434 4.320 -0.001 0.000 0.216 38 A C 1.584 179.135 177.584 -0.056 0.000 1.176 38 A CA 0.875 52.869 52.037 -0.072 0.000 0.628 38 A CB -0.457 18.469 19.000 -0.124 0.000 0.816 38 A HN 0.418 nan 8.150 nan 0.000 0.444 39 L N -0.578 120.612 121.223 -0.055 0.000 2.718 39 L HA 0.170 4.509 4.340 -0.001 0.000 0.242 39 L C 1.782 178.640 176.870 -0.020 0.000 1.203 39 L CA 0.245 55.063 54.840 -0.035 0.000 1.011 39 L CB -0.248 41.791 42.059 -0.032 0.000 1.250 39 L HN 0.462 nan 8.230 nan 0.000 0.437 40 A N -0.978 121.831 122.820 -0.020 0.000 1.995 40 A HA 0.078 4.398 4.320 -0.001 0.000 0.200 40 A C 1.980 179.558 177.584 -0.009 0.000 1.566 40 A CA 0.199 52.229 52.037 -0.011 0.000 0.895 40 A CB -0.170 18.823 19.000 -0.011 0.000 1.046 40 A HN 0.031 nan 8.150 nan 0.000 0.523 41 V N 1.201 121.108 119.914 -0.012 0.000 2.311 41 V HA -0.320 3.799 4.120 -0.001 0.000 0.256 41 V C 2.453 178.543 176.094 -0.007 0.000 1.077 41 V CA 2.151 64.445 62.300 -0.010 0.000 1.067 41 V CB -0.784 31.030 31.823 -0.014 0.000 0.659 41 V HN 0.486 nan 8.190 nan 0.000 0.451 42 L N -0.339 120.878 121.223 -0.009 0.000 2.131 42 L HA -0.032 4.308 4.340 -0.001 0.000 0.206 42 L C 2.198 179.070 176.870 0.002 0.000 1.087 42 L CA 1.879 56.717 54.840 -0.004 0.000 0.767 42 L CB -1.469 40.585 42.059 -0.007 0.000 0.917 42 L HN 0.502 nan 8.230 nan 0.000 0.441 43 N N 0.018 118.719 118.700 0.001 0.000 2.508 43 N HA -0.032 4.708 4.740 -0.001 0.000 0.186 43 N C 0.993 176.507 175.510 0.006 0.000 1.034 43 N CA -0.009 53.044 53.050 0.006 0.000 0.885 43 N CB 0.696 39.185 38.487 0.004 0.000 1.135 43 N HN 0.148 nan 8.380 nan 0.000 0.435 47 V N 2.552 122.479 119.914 0.021 0.000 2.432 47 V HA 0.695 4.814 4.120 -0.001 0.000 0.275 47 V C 0.975 177.088 176.094 0.032 0.000 1.043 47 V CA -0.468 61.849 62.300 0.027 0.000 0.925 47 V CB 1.001 32.836 31.823 0.020 0.000 0.985 47 V HN 0.587 nan 8.190 nan 0.000 0.466 48 A N 4.663 127.511 122.820 0.047 0.000 2.540 48 A HA 0.515 4.834 4.320 -0.001 0.000 0.239 48 A C 0.713 178.328 177.584 0.052 0.000 1.061 48 A CA 0.506 52.578 52.037 0.058 0.000 0.758 48 A CB -0.125 18.927 19.000 0.087 0.000 0.991 48 A HN 1.085 nan 8.150 nan 0.000 0.502 49 T N -0.225 114.357 114.554 0.046 0.000 2.907 49 T HA 0.780 5.130 4.350 -0.001 0.000 0.290 49 T C -0.693 174.036 174.700 0.048 0.000 1.066 49 T CA -0.907 61.213 62.100 0.034 0.000 1.012 49 T CB 1.760 70.637 68.868 0.014 0.000 1.184 49 T HN 0.801 nan 8.240 nan 0.000 0.522 50 K N 0.862 121.284 120.400 0.038 0.000 2.589 50 K HA 0.259 4.578 4.320 -0.001 0.000 0.253 50 K C -1.245 175.375 176.600 0.034 0.000 0.974 50 K CA -0.434 55.883 56.287 0.051 0.000 0.835 50 K CB 2.221 34.773 32.500 0.087 0.000 1.272 50 K HN 0.823 nan 8.250 nan 0.000 0.444 51 Q N 3.609 123.429 119.800 0.033 0.000 2.304 51 Q HA 0.369 4.709 4.340 -0.001 0.000 0.260 51 Q C -0.629 175.399 176.000 0.047 0.000 0.965 51 Q CA -0.571 55.251 55.803 0.032 0.000 0.898 51 Q CB 1.012 29.768 28.738 0.030 0.000 1.196 51 Q HN 0.478 nan 8.270 nan 0.000 0.402 52 V N 0.353 120.301 119.914 0.057 0.000 3.074 52 V HA 0.602 4.722 4.120 -0.001 0.000 0.314 52 V C -1.103 175.038 176.094 0.080 0.000 1.117 52 V CA -1.077 61.260 62.300 0.061 0.000 1.014 52 V CB 2.149 34.003 31.823 0.052 0.000 1.057 52 V HN 0.775 nan 8.190 nan 0.000 0.438 53 D N 1.355 121.789 120.400 0.056 0.000 2.471 53 D HA 0.676 5.315 4.640 -0.001 0.000 0.245 53 D C 0.711 177.023 176.300 0.020 0.000 1.116 53 D CA 0.088 54.113 54.000 0.041 0.000 0.853 53 D CB 1.965 42.781 40.800 0.028 0.000 1.123 53 D HN 0.895 nan 8.370 nan 0.000 0.540 54 A N 4.184 127.009 122.820 0.008 0.000 2.121 54 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 54 A C 1.699 179.278 177.584 -0.008 0.000 1.154 54 A CA 0.996 53.033 52.037 -0.000 0.000 0.679 54 A CB -0.125 18.872 19.000 -0.005 0.000 0.795 54 A HN 0.566 nan 8.150 nan 0.000 0.458 55 K N -0.302 120.090 120.400 -0.014 0.000 2.432 55 K HA -0.049 4.270 4.320 -0.001 0.000 0.196 55 K C -0.144 176.452 176.600 -0.007 0.000 1.038 55 K CA 0.668 56.947 56.287 -0.014 0.000 0.986 55 K CB 0.094 32.581 32.500 -0.022 0.000 0.782 55 K HN 0.372 nan 8.250 nan 0.000 0.485 56 D N 1.275 121.675 120.400 -0.000 0.000 2.473 56 D HA 0.056 4.696 4.640 -0.001 0.000 0.226 56 D C 0.308 176.611 176.300 0.005 0.000 1.089 56 D CA -0.103 53.899 54.000 0.004 0.000 0.883 56 D CB 0.814 41.620 40.800 0.009 0.000 1.029 56 D HN -0.005 nan 8.370 nan 0.000 0.517 57 E N 1.981 122.181 120.200 0.001 0.000 2.107 57 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 57 E C 1.655 178.257 176.600 0.004 0.000 0.982 57 E CA 0.840 57.239 56.400 -0.001 0.000 0.809 57 E CB 0.209 29.906 29.700 -0.006 0.000 0.756 57 E HN 0.589 nan 8.360 nan 0.000 0.459 58 A N 1.237 124.061 122.820 0.006 0.000 1.898 58 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 58 A C 2.433 180.027 177.584 0.017 0.000 1.181 58 A CA 1.573 53.616 52.037 0.010 0.000 0.620 58 A CB -1.046 17.959 19.000 0.008 0.000 0.819 58 A HN 0.344 nan 8.150 nan 0.000 0.442 59 G N -0.187 108.624 108.800 0.018 0.000 2.440 59 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.218 59 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.218 59 G C 1.484 176.404 174.900 0.032 0.000 1.154 59 G CA 1.280 46.395 45.100 0.025 0.000 0.767 59 G HN 0.444 nan 8.290 nan 0.000 0.552 60 L N 1.319 122.558 121.223 0.026 0.000 2.056 60 L HA 0.209 4.548 4.340 -0.001 0.000 0.207 60 L C 3.102 179.995 176.870 0.040 0.000 1.078 60 L CA 2.009 56.868 54.840 0.030 0.000 0.749 60 L CB -0.817 41.251 42.059 0.016 0.000 0.901 60 L HN 0.238 nan 8.230 nan 0.000 0.433 61 A N -0.468 122.370 122.820 0.030 0.000 1.908 61 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 61 A C 2.468 180.086 177.584 0.056 0.000 1.181 61 A CA 2.195 54.254 52.037 0.037 0.000 0.627 61 A CB -0.659 18.354 19.000 0.022 0.000 0.818 61 A HN 0.522 nan 8.150 nan 0.000 0.445 62 K N -0.397 120.032 120.400 0.049 0.000 2.057 62 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 62 K C 2.100 178.749 176.600 0.081 0.000 1.050 62 K CA 1.186 57.504 56.287 0.052 0.000 0.935 62 K CB -0.360 32.163 32.500 0.038 0.000 0.715 62 K HN 0.330 nan 8.250 nan 0.000 0.439 63 A N 1.110 123.983 122.820 0.089 0.000 2.024 63 A HA -0.084 4.235 4.320 -0.001 0.000 0.220 63 A C 1.859 179.576 177.584 0.223 0.000 1.164 63 A CA 1.173 53.288 52.037 0.129 0.000 0.643 63 A CB -0.411 18.647 19.000 0.096 0.000 0.806 63 A HN 0.363 nan 8.150 nan 0.000 0.451 64 L N -0.388 120.953 121.223 0.197 0.000 2.592 64 L HA 0.170 4.509 4.340 -0.001 0.000 0.227 64 L C 1.410 178.498 176.870 0.364 0.000 1.127 64 L CA -0.249 54.776 54.840 0.308 0.000 0.884 64 L CB -0.318 41.837 42.059 0.161 0.000 1.065 64 L HN 0.384 nan 8.230 nan 0.000 0.457 65 G N -0.576 108.343 108.800 0.198 0.000 2.441 65 G HA2 0.350 4.310 3.960 -0.001 0.000 0.243 65 G HA3 0.350 4.310 3.960 -0.001 0.000 0.243 65 G C 1.061 175.945 174.900 -0.027 0.000 1.281 65 G CA 0.454 45.607 45.100 0.089 0.000 0.854 65 G HN 0.365 nan 8.290 nan 0.000 0.560 66 G N 0.198 108.952 108.800 -0.077 0.000 2.176 66 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.253 66 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.253 66 G C 0.148 174.837 174.900 -0.351 0.000 0.979 66 G CA 0.228 45.189 45.100 -0.231 0.000 0.641 66 G HN 0.617 nan 8.290 nan 0.000 0.530 67 F N 1.326 121.312 119.950 0.060 0.000 2.404 67 F HA 0.473 5.000 4.527 -0.001 0.000 0.339 67 F C 1.314 177.181 175.800 0.113 0.000 1.105 67 F CA -0.850 57.204 58.000 0.090 0.000 1.087 67 F CB 1.121 40.175 39.000 0.090 0.000 1.143 67 F HN -0.083 nan 8.300 nan 0.000 0.491 68 D N 1.654 122.271 120.400 0.362 0.000 2.183 68 D HA 0.082 4.721 4.640 -0.001 0.000 0.203 68 D C 0.401 176.902 176.300 0.336 0.000 0.969 68 D CA 0.995 55.215 54.000 0.366 0.000 0.842 68 D CB 0.330 41.476 40.800 0.575 0.000 0.957 68 D HN 0.425 nan 8.370 nan 0.000 0.484 69 A N 0.085 123.098 122.820 0.321 0.000 2.574 69 A HA 0.520 4.839 4.320 -0.001 0.000 0.297 69 A C -1.199 176.481 177.584 0.160 0.000 1.062 69 A CA -0.578 51.600 52.037 0.236 0.000 0.686 69 A CB 1.978 21.067 19.000 0.148 0.000 1.285 69 A HN -0.098 nan 8.150 nan 0.000 0.403 70 V N 2.503 122.510 119.914 0.156 0.000 2.448 70 V HA 0.451 4.571 4.120 -0.001 0.000 0.295 70 V C -0.448 175.704 176.094 0.097 0.000 1.025 70 V CA -0.203 62.160 62.300 0.105 0.000 0.859 70 V CB 1.350 33.290 31.823 0.194 0.000 0.988 70 V HN 0.690 nan 8.190 nan 0.000 0.431 71 I N 3.427 124.010 120.570 0.021 0.000 2.339 71 I HA 0.333 4.503 4.170 -0.001 0.000 0.290 71 I C 0.549 176.682 176.117 0.027 0.000 0.994 71 I CA -0.157 61.152 61.300 0.015 0.000 1.191 71 I CB 1.841 39.846 38.000 0.008 0.000 1.343 71 I HN 0.615 nan 8.210 nan 0.000 0.458 72 S N 4.862 120.570 115.700 0.014 0.000 2.528 72 S HA 0.472 4.942 4.470 -0.001 0.000 0.277 72 S C 0.487 175.092 174.600 0.008 0.000 1.297 72 S CA -0.330 57.907 58.200 0.063 0.000 1.052 72 S CB 0.784 64.063 63.200 0.132 0.000 0.917 72 S HN 0.742 nan 8.310 nan 0.000 0.492 73 A N 3.868 126.688 122.820 0.001 0.000 2.749 73 A HA 0.710 5.029 4.320 -0.001 0.000 0.299 73 A C 0.350 177.916 177.584 -0.030 0.000 1.105 73 A CA -0.094 51.934 52.037 -0.015 0.000 0.987 73 A CB -0.295 18.695 19.000 -0.016 0.000 1.180 73 A HN 1.069 nan 8.150 nan 0.000 0.528 74 A N 0.455 123.249 122.820 -0.044 0.000 2.313 74 A HA 0.896 5.216 4.320 -0.001 0.000 0.323 74 A C -2.972 174.500 177.584 -0.186 0.000 1.133 74 A CA -2.065 49.910 52.037 -0.103 0.000 0.847 74 A CB 0.490 19.428 19.000 -0.103 0.000 1.308 74 A HN 0.168 nan 8.150 nan 0.000 0.475 75 P HA 0.090 nan 4.420 nan 0.000 0.268 75 P C 0.611 177.589 177.300 -0.537 0.000 1.208 75 P CA -0.041 62.734 63.100 -0.542 0.000 0.777 75 P CB 0.078 31.048 31.700 -1.217 0.000 0.875 76 F N 1.757 121.550 119.950 -0.262 0.000 2.192 76 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 76 F C 1.632 177.398 175.800 -0.057 0.000 1.079 76 F CA 0.939 58.874 58.000 -0.108 0.000 1.303 76 F CB -1.762 37.226 39.000 -0.021 0.000 1.024 76 F HN 0.201 nan 8.300 nan 0.000 0.494 77 F N 0.307 119.671 119.950 -0.976 0.000 2.546 77 F HA 0.136 4.662 4.527 -0.001 0.000 0.298 77 F C 1.278 176.930 175.800 -0.247 0.000 1.120 77 F CA 0.441 58.058 58.000 -0.638 0.000 1.456 77 F CB -1.297 37.234 39.000 -0.783 0.000 1.088 77 F HN 0.113 nan 8.300 nan 0.000 0.572 78 L N -0.151 120.900 121.223 -0.287 0.000 2.592 78 L HA 0.041 4.380 4.340 -0.001 0.000 0.227 78 L C 2.056 178.896 176.870 -0.051 0.000 1.127 78 L CA 0.256 55.032 54.840 -0.106 0.000 0.884 78 L CB -0.719 41.234 42.059 -0.178 0.000 1.065 78 L HN 0.164 nan 8.230 nan 0.000 0.457 79 T N 1.022 115.569 114.554 -0.012 0.000 2.635 79 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 79 T C -0.513 174.150 174.700 -0.062 0.000 1.040 79 T CA 1.625 63.747 62.100 0.037 0.000 1.156 79 T CB -0.877 68.074 68.868 0.138 0.000 0.863 79 T HN 0.223 nan 8.240 nan 0.000 0.430 80 P HA 0.054 nan 4.420 nan 0.000 0.218 80 P C 1.359 178.602 177.300 -0.094 0.000 1.149 80 P CA 0.845 63.912 63.100 -0.055 0.000 0.817 80 P CB -0.146 31.553 31.700 -0.003 0.000 0.785 81 I N -1.334 119.194 120.570 -0.069 0.000 2.233 81 I HA -0.185 3.984 4.170 -0.001 0.000 0.243 81 I C 2.239 178.288 176.117 -0.113 0.000 1.093 81 I CA 1.268 62.529 61.300 -0.066 0.000 1.380 81 I CB -0.449 37.533 38.000 -0.030 0.000 1.067 81 I HN -0.155 nan 8.210 nan 0.000 0.413 82 I N 0.698 121.181 120.570 -0.145 0.000 2.252 82 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 82 I C 2.768 178.624 176.117 -0.434 0.000 1.102 82 I CA 1.269 62.454 61.300 -0.192 0.000 1.385 82 I CB -0.523 37.429 38.000 -0.079 0.000 1.064 82 I HN 0.170 nan 8.210 nan 0.000 0.414 83 A N 0.898 123.289 122.820 -0.715 0.000 1.933 83 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 83 A C 2.391 179.774 177.584 -0.336 0.000 1.175 83 A CA 2.013 53.535 52.037 -0.859 0.000 0.628 83 A CB -0.508 18.064 19.000 -0.713 0.000 0.814 83 A HN 0.396 nan 8.150 nan 0.000 0.444 84 K N -0.315 119.958 120.400 -0.212 0.000 2.057 84 K HA -0.014 4.306 4.320 -0.001 0.000 0.206 84 K C 2.142 178.696 176.600 -0.076 0.000 1.050 84 K CA 1.200 57.423 56.287 -0.107 0.000 0.935 84 K CB -0.359 32.097 32.500 -0.073 0.000 0.715 84 K HN 0.318 nan 8.250 nan 0.000 0.439 85 A N 1.209 123.981 122.820 -0.080 0.000 1.877 85 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 85 A C 2.385 179.961 177.584 -0.014 0.000 1.186 85 A CA 1.953 53.969 52.037 -0.035 0.000 0.620 85 A CB -1.009 17.976 19.000 -0.025 0.000 0.822 85 A HN 0.502 nan 8.150 nan 0.000 0.443 86 A N -0.228 122.571 122.820 -0.035 0.000 1.883 86 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 86 A C 2.165 179.767 177.584 0.030 0.000 1.186 86 A CA 2.159 54.214 52.037 0.030 0.000 0.624 86 A CB -0.522 18.525 19.000 0.078 0.000 0.822 86 A HN 0.569 nan 8.150 nan 0.000 0.444 87 K N -0.409 119.989 120.400 -0.003 0.000 2.057 87 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 87 K C 2.139 178.742 176.600 0.006 0.000 1.049 87 K CA 1.236 57.526 56.287 0.006 0.000 0.931 87 K CB -0.335 32.163 32.500 -0.003 0.000 0.714 87 K HN 0.369 nan 8.250 nan 0.000 0.440 88 A N 0.946 123.767 122.820 0.001 0.000 1.933 88 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 88 A C 2.199 179.794 177.584 0.018 0.000 1.175 88 A CA 1.780 53.822 52.037 0.007 0.000 0.628 88 A CB -0.644 18.358 19.000 0.004 0.000 0.814 88 A HN 0.463 nan 8.150 nan 0.000 0.444 89 A N -1.655 121.184 122.820 0.031 0.000 2.235 89 A HA 0.393 4.712 4.320 -0.001 0.000 0.208 89 A C 1.779 179.387 177.584 0.040 0.000 1.172 89 A CA 1.206 53.272 52.037 0.049 0.000 0.786 89 A CB -1.077 17.977 19.000 0.091 0.000 0.804 89 A HN 1.931 nan 8.150 nan 0.000 0.479 90 G N -1.911 106.899 108.800 0.018 0.000 2.176 90 G HA2 0.090 4.050 3.960 -0.001 0.000 0.252 90 G HA3 0.090 4.050 3.960 -0.001 0.000 0.252 90 G C 0.258 175.132 174.900 -0.044 0.000 1.024 90 G CA 0.474 45.566 45.100 -0.013 0.000 0.755 90 G HN 1.606 nan 8.290 nan 0.000 0.507 91 A N 0.276 123.096 122.820 0.001 0.000 2.312 91 A HA 0.743 5.062 4.320 -0.001 0.000 0.326 91 A C 0.424 178.011 177.584 0.005 0.000 1.172 91 A CA -0.679 51.375 52.037 0.028 0.000 0.821 91 A CB 0.633 19.730 19.000 0.161 0.000 1.166 91 A HN 0.419 nan 8.150 nan 0.000 0.493 92 H N 0.161 119.323 119.070 0.152 0.000 2.790 92 H HA 0.152 4.708 4.556 -0.001 0.000 0.358 92 H C -1.266 174.185 175.328 0.206 0.000 1.103 92 H CA 1.176 57.312 56.048 0.146 0.000 1.426 92 H CB 0.623 30.436 29.762 0.085 0.000 1.424 92 H HN 0.636 nan 8.280 nan 0.000 0.599 93 Y N 2.579 123.007 120.300 0.213 0.000 2.364 93 Y HA 0.315 4.865 4.550 -0.001 0.000 0.340 93 Y C -1.660 174.356 175.900 0.192 0.000 0.975 93 Y CA -1.546 56.646 58.100 0.153 0.000 1.089 93 Y CB 0.925 39.438 38.460 0.089 0.000 1.192 93 Y HN 0.470 nan 8.280 nan 0.000 0.454 94 F N 6.229 125.710 119.950 -0.781 0.000 2.553 94 F HA 0.296 4.822 4.527 -0.001 0.000 0.335 94 F C -0.578 174.724 175.800 -0.830 0.000 1.148 94 F CA -0.873 56.765 58.000 -0.604 0.000 0.963 94 F CB 0.945 39.755 39.000 -0.317 0.000 1.217 94 F HN 0.540 nan 8.300 nan 0.000 0.441 95 D N 5.663 125.451 120.400 -1.019 0.000 3.057 95 D HA 0.061 4.701 4.640 -0.001 0.000 0.246 95 D C 1.284 177.305 176.300 -0.466 0.000 1.238 95 D CA 0.154 53.765 54.000 -0.648 0.000 0.949 95 D CB 0.133 40.755 40.800 -0.295 0.000 1.086 95 D HN 0.604 nan 8.370 nan 0.000 0.487 96 L N 1.513 122.505 121.223 -0.386 0.000 1.994 96 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 96 L C 0.726 177.533 176.870 -0.105 0.000 1.071 96 L CA 1.938 56.657 54.840 -0.202 0.000 0.745 96 L CB -0.922 41.143 42.059 0.011 0.000 0.892 96 L HN 0.608 nan 8.230 nan 0.000 0.431 97 T N -3.831 110.686 114.554 -0.062 0.000 0.541 97 T HA -0.256 4.093 4.350 -0.001 0.000 0.774 97 T C 0.702 175.389 174.700 -0.021 0.000 0.992 97 T CA 0.696 62.781 62.100 -0.026 0.000 4.077 97 T CB -1.275 67.595 68.868 0.004 0.000 2.303 97 T HN 0.727 nan 8.240 nan 0.000 0.398 98 E N 0.745 120.931 120.200 -0.023 0.000 2.418 98 E HA 0.070 4.419 4.350 -0.001 0.000 0.197 98 E C 0.442 177.041 176.600 -0.003 0.000 1.026 98 E CA 0.789 57.179 56.400 -0.018 0.000 0.862 98 E CB 0.176 29.857 29.700 -0.032 0.000 0.799 98 E HN 0.784 nan 8.360 nan 0.000 0.518 99 D N -0.034 120.370 120.400 0.006 0.000 2.312 99 D HA 0.038 4.677 4.640 -0.001 0.000 0.229 99 D C 0.505 176.808 176.300 0.004 0.000 1.337 99 D CA -0.399 53.608 54.000 0.012 0.000 0.964 99 D CB 1.427 42.245 40.800 0.030 0.000 1.456 99 D HN -0.092 nan 8.370 nan 0.000 0.547 100 V N 2.801 122.708 119.914 -0.011 0.000 2.407 100 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 100 V C 2.618 178.694 176.094 -0.031 0.000 1.055 100 V CA 2.296 64.579 62.300 -0.028 0.000 1.049 100 V CB -0.713 31.092 31.823 -0.031 0.000 0.662 100 V HN 0.641 nan 8.190 nan 0.000 0.455 101 A N 0.170 122.977 122.820 -0.022 0.000 1.877 101 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 101 A C 2.447 180.010 177.584 -0.035 0.000 1.186 101 A CA 2.190 54.212 52.037 -0.026 0.000 0.620 101 A CB -0.839 18.152 19.000 -0.016 0.000 0.822 101 A HN 0.571 nan 8.150 nan 0.000 0.443 102 A N -1.189 121.620 122.820 -0.019 0.000 1.902 102 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 102 A C 2.310 179.837 177.584 -0.095 0.000 1.181 102 A CA 2.303 54.325 52.037 -0.026 0.000 0.623 102 A CB -1.198 17.829 19.000 0.044 0.000 0.818 102 A HN 0.434 nan 8.150 nan 0.000 0.443 103 T N 0.495 115.011 114.554 -0.063 0.000 2.812 103 T HA -0.103 4.247 4.350 -0.001 0.000 0.264 103 T C 1.860 176.479 174.700 -0.136 0.000 1.042 103 T CA 1.308 63.346 62.100 -0.103 0.000 1.140 103 T CB -0.375 68.486 68.868 -0.012 0.000 0.870 103 T HN 0.464 nan 8.240 nan 0.000 0.445 104 N N 1.661 120.303 118.700 -0.096 0.000 2.104 104 N HA -0.035 4.705 4.740 -0.001 0.000 0.190 104 N C 2.135 177.584 175.510 -0.103 0.000 1.024 104 N CA 1.373 54.368 53.050 -0.091 0.000 0.853 104 N CB -0.652 37.795 38.487 -0.067 0.000 1.008 104 N HN 0.417 nan 8.380 nan 0.000 0.424 105 A N 0.699 123.455 122.820 -0.107 0.000 1.908 105 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 105 A C 2.507 180.000 177.584 -0.152 0.000 1.181 105 A CA 1.605 53.577 52.037 -0.109 0.000 0.627 105 A CB -0.824 18.119 19.000 -0.095 0.000 0.818 105 A HN 0.129 nan 8.150 nan 0.000 0.445 106 V N -0.286 119.481 119.914 -0.246 0.000 2.358 106 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 106 V C 2.602 178.581 176.094 -0.191 0.000 1.047 106 V CA 2.197 64.309 62.300 -0.313 0.000 1.035 106 V CB -0.840 30.578 31.823 -0.675 0.000 0.658 106 V HN 0.526 nan 8.190 nan 0.000 0.452 107 R N 0.258 120.665 120.500 -0.155 0.000 2.083 107 R HA -0.148 4.191 4.340 -0.001 0.000 0.237 107 R C 2.478 178.734 176.300 -0.074 0.000 1.137 107 R CA 1.578 57.622 56.100 -0.094 0.000 0.951 107 R CB -0.678 29.575 30.300 -0.079 0.000 0.851 107 R HN 0.535 nan 8.270 nan 0.000 0.434 108 A N 1.356 124.130 122.820 -0.076 0.000 1.883 108 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 108 A C 2.157 179.710 177.584 -0.053 0.000 1.186 108 A CA 1.317 53.320 52.037 -0.058 0.000 0.624 108 A CB -0.646 18.320 19.000 -0.056 0.000 0.822 108 A HN 0.372 nan 8.150 nan 0.000 0.444 109 L N -0.197 120.987 121.223 -0.065 0.000 2.012 109 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 109 L C 2.370 179.214 176.870 -0.043 0.000 1.073 109 L CA 1.798 56.605 54.840 -0.055 0.000 0.748 109 L CB -0.302 41.716 42.059 -0.069 0.000 0.891 109 L HN 0.205 nan 8.230 nan 0.000 0.431 110 V N 0.301 120.186 119.914 -0.048 0.000 2.332 110 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 110 V C 2.666 178.746 176.094 -0.023 0.000 1.055 110 V CA 1.940 64.223 62.300 -0.029 0.000 1.038 110 V CB -0.659 31.149 31.823 -0.025 0.000 0.651 110 V HN 0.510 nan 8.190 nan 0.000 0.450 111 E N 0.072 120.255 120.200 -0.027 0.000 2.028 111 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 111 E C 2.013 178.601 176.600 -0.019 0.000 0.988 111 E CA 1.420 57.807 56.400 -0.022 0.000 0.799 111 E CB -0.616 29.069 29.700 -0.024 0.000 0.755 111 E HN 0.604 nan 8.360 nan 0.000 0.447 112 D N 0.671 121.057 120.400 -0.022 0.000 2.221 112 D HA -0.121 4.518 4.640 -0.001 0.000 0.204 112 D C 1.965 178.256 176.300 -0.015 0.000 0.982 112 D CA 1.408 55.397 54.000 -0.019 0.000 0.857 112 D CB -0.363 40.424 40.800 -0.021 0.000 0.934 112 D HN 0.182 nan 8.370 nan 0.000 0.475 113 S N 0.046 115.737 115.700 -0.015 0.000 2.442 113 S HA -0.163 4.307 4.470 -0.001 0.000 0.236 113 S C 1.633 176.229 174.600 -0.008 0.000 1.007 113 S CA 0.758 58.951 58.200 -0.011 0.000 0.965 113 S CB -0.219 62.976 63.200 -0.010 0.000 0.773 113 S HN 0.316 nan 8.310 nan 0.000 0.504 114 Q N 0.888 120.683 119.800 -0.008 0.000 2.356 114 Q HA 0.217 4.557 4.340 -0.001 0.000 0.205 114 Q C 0.520 176.516 176.000 -0.007 0.000 0.901 114 Q CA 0.753 56.552 55.803 -0.006 0.000 0.938 114 Q CB 0.729 29.463 28.738 -0.006 0.000 1.081 114 Q HN 0.831 nan 8.270 nan 0.000 0.517 115 T N 0.000 114.549 114.554 -0.008 0.000 3.816 115 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 115 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 115 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 115 T HN 0.000 nan 8.240 nan 0.000 0.658