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 3dn9_1_E DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETLG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVTAGIE NIRRVNGGEV LSNHIIARPH ENLEYVLP 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.107 176.117 -0.016 0.000 1.063 3 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 4 A N 2.978 125.787 122.820 -0.019 0.000 2.389 4 A HA 0.943 5.265 4.320 0.003 0.000 0.293 4 A C -1.341 176.231 177.584 -0.021 0.000 1.186 4 A CA -0.582 51.441 52.037 -0.024 0.000 0.828 4 A CB 1.959 20.938 19.000 -0.036 0.000 1.369 4 A HN 1.459 nan 8.150 nan 0.000 0.446 5 V N -0.401 119.498 119.914 -0.025 0.000 2.656 5 V HA 0.816 4.938 4.120 0.003 0.000 0.307 5 V C -0.053 176.025 176.094 -0.028 0.000 1.051 5 V CA 0.407 62.698 62.300 -0.015 0.000 0.893 5 V CB 1.682 33.508 31.823 0.005 0.000 0.999 5 V HN 1.565 nan 8.190 nan 0.000 0.426 6 G N 7.332 116.123 108.800 -0.014 0.000 2.666 6 G HA2 0.701 4.663 3.960 0.003 0.000 0.303 6 G HA3 0.701 4.663 3.960 0.003 0.000 0.303 6 G C -0.966 173.940 174.900 0.010 0.000 1.412 6 G CA -0.771 44.319 45.100 -0.017 0.000 0.979 6 G HN 1.039 nan 8.290 nan 0.000 0.507 7 M N 1.520 121.136 119.600 0.026 0.000 2.501 7 M HA 0.714 5.196 4.480 0.003 0.000 0.293 7 M C -1.651 174.678 176.300 0.047 0.000 1.192 7 M CA -0.991 54.335 55.300 0.044 0.000 0.886 7 M CB 2.709 35.346 32.600 0.062 0.000 1.710 7 M HN 0.240 nan 8.290 nan 0.000 0.457 8 I N 1.234 121.828 120.570 0.040 0.000 2.478 8 I HA 0.393 4.565 4.170 0.003 0.000 0.287 8 I C -0.851 175.289 176.117 0.038 0.000 1.042 8 I CA -0.360 60.960 61.300 0.034 0.000 1.067 8 I CB 2.357 40.367 38.000 0.016 0.000 1.233 8 I HN 0.833 nan 8.210 nan 0.000 0.431 9 E N 4.901 125.124 120.200 0.039 0.000 2.179 9 E HA 0.606 4.958 4.350 0.003 0.000 0.275 9 E C -1.000 175.620 176.600 0.034 0.000 0.945 9 E CA -0.401 56.023 56.400 0.041 0.000 0.792 9 E CB 1.799 31.522 29.700 0.037 0.000 1.125 9 E HN 0.675 nan 8.360 nan 0.000 0.397 10 T N 1.139 115.718 114.554 0.041 0.000 2.906 10 T HA 0.386 4.737 4.350 0.003 0.000 0.295 10 T C -0.362 174.366 174.700 0.046 0.000 1.061 10 T CA -0.921 61.199 62.100 0.033 0.000 1.000 10 T CB 0.921 69.800 68.868 0.018 0.000 1.103 10 T HN 0.424 nan 8.240 nan 0.000 0.486 11 L N 2.176 123.423 121.223 0.039 0.000 2.313 11 L HA 0.565 4.907 4.340 0.003 0.000 0.282 11 L C 0.724 177.627 176.870 0.056 0.000 1.092 11 L CA 0.702 55.569 54.840 0.046 0.000 0.831 11 L CB -0.087 41.992 42.059 0.034 0.000 1.159 11 L HN 1.368 nan 8.230 nan 0.000 0.442 12 G N 3.394 112.244 108.800 0.085 0.000 2.895 12 G HA2 -0.295 3.667 3.960 0.003 0.000 0.686 12 G HA3 -0.295 3.667 3.960 0.003 0.000 0.686 12 G C -0.456 174.530 174.900 0.142 0.000 1.108 12 G CA -0.065 45.100 45.100 0.110 0.000 0.761 12 G HN 0.697 nan 8.290 nan 0.000 0.611 13 F N 3.897 123.873 119.950 0.043 0.000 2.163 13 F HA 0.143 4.671 4.527 0.003 0.000 0.297 13 F C 0.295 176.097 175.800 0.004 0.000 1.094 13 F CA 2.049 60.074 58.000 0.042 0.000 1.290 13 F CB -0.454 38.573 39.000 0.045 0.000 1.017 13 F HN 0.392 nan 8.300 nan 0.000 0.483 14 P HA -0.194 nan 4.420 nan 0.000 0.216 14 P C 1.483 178.692 177.300 -0.152 0.000 1.150 14 P CA 2.370 65.421 63.100 -0.082 0.000 0.843 14 P CB -0.344 31.372 31.700 0.028 0.000 0.787 15 A N -0.844 121.919 122.820 -0.095 0.000 1.969 15 A HA -0.115 4.207 4.320 0.003 0.000 0.218 15 A C 2.348 179.854 177.584 -0.130 0.000 1.169 15 A CA 1.350 53.337 52.037 -0.083 0.000 0.635 15 A CB -1.568 17.411 19.000 -0.034 0.000 0.810 15 A HN 0.128 nan 8.150 nan 0.000 0.445 16 V N -0.254 119.545 119.914 -0.193 0.000 2.809 16 V HA -0.124 3.998 4.120 0.003 0.000 0.256 16 V C 2.290 178.198 176.094 -0.309 0.000 1.080 16 V CA 1.707 63.885 62.300 -0.203 0.000 1.102 16 V CB -0.041 31.694 31.823 -0.148 0.000 0.705 16 V HN 0.360 nan 8.190 nan 0.000 0.475 17 V N -0.184 119.471 119.914 -0.433 0.000 2.488 17 V HA -0.102 4.020 4.120 0.003 0.000 0.246 17 V C 2.410 178.381 176.094 -0.205 0.000 1.046 17 V CA 1.770 63.839 62.300 -0.385 0.000 1.053 17 V CB -0.342 31.218 31.823 -0.440 0.000 0.679 17 V HN 0.617 nan 8.190 nan 0.000 0.458 18 E N 1.508 121.611 120.200 -0.162 0.000 2.028 18 E HA -0.145 4.206 4.350 0.003 0.000 0.191 18 E C 2.165 178.715 176.600 -0.082 0.000 0.988 18 E CA 1.770 58.110 56.400 -0.099 0.000 0.799 18 E CB -0.673 28.982 29.700 -0.075 0.000 0.755 18 E HN 0.396 nan 8.360 nan 0.000 0.447 19 A N 1.389 124.159 122.820 -0.082 0.000 1.894 19 A HA -0.291 4.031 4.320 0.003 0.000 0.220 19 A C 2.551 180.101 177.584 -0.057 0.000 1.237 19 A CA 3.439 55.441 52.037 -0.059 0.000 0.660 19 A CB -1.588 17.381 19.000 -0.053 0.000 0.835 19 A HN 0.480 nan 8.150 nan 0.000 0.461 20 A N -0.724 122.048 122.820 -0.081 0.000 1.865 20 A HA -0.238 4.084 4.320 0.003 0.000 0.217 20 A C 1.889 179.438 177.584 -0.059 0.000 1.191 20 A CA 2.438 54.433 52.037 -0.070 0.000 0.623 20 A CB -0.959 17.979 19.000 -0.104 0.000 0.826 20 A HN 0.596 nan 8.150 nan 0.000 0.444 21 D N -0.779 119.579 120.400 -0.071 0.000 2.104 21 D HA -0.112 4.529 4.640 0.003 0.000 0.194 21 D C 2.203 178.479 176.300 -0.040 0.000 0.994 21 D CA 1.781 55.749 54.000 -0.054 0.000 0.830 21 D CB -0.116 40.650 40.800 -0.058 0.000 0.959 21 D HN 0.326 nan 8.370 nan 0.000 0.452 22 S N -0.917 114.759 115.700 -0.039 0.000 2.368 22 S HA -0.142 4.329 4.470 0.003 0.000 0.225 22 S C 2.026 176.612 174.600 -0.025 0.000 1.030 22 S CA 1.018 59.201 58.200 -0.030 0.000 0.999 22 S CB -0.231 62.952 63.200 -0.029 0.000 0.844 22 S HN 0.316 nan 8.310 nan 0.000 0.459 23 M N 0.168 119.753 119.600 -0.026 0.000 2.065 23 M HA -0.112 4.370 4.480 0.003 0.000 0.259 23 M C 2.281 178.570 176.300 -0.019 0.000 1.071 23 M CA 1.446 56.734 55.300 -0.020 0.000 1.109 23 M CB -0.623 31.966 32.600 -0.018 0.000 1.313 23 M HN 0.234 nan 8.290 nan 0.000 0.408 24 V N 0.215 120.116 119.914 -0.021 0.000 2.667 24 V HA -0.210 3.912 4.120 0.003 0.000 0.252 24 V C 2.013 178.097 176.094 -0.017 0.000 1.065 24 V CA 1.779 64.068 62.300 -0.018 0.000 1.083 24 V CB -0.385 31.426 31.823 -0.020 0.000 0.692 24 V HN 0.417 nan 8.190 nan 0.000 0.468 25 K N -0.300 120.089 120.400 -0.018 0.000 2.228 25 K HA 0.098 4.419 4.320 0.003 0.000 0.202 25 K C 2.148 178.740 176.600 -0.014 0.000 1.051 25 K CA 1.051 57.328 56.287 -0.016 0.000 0.960 25 K CB -0.166 32.324 32.500 -0.018 0.000 0.743 25 K HN 0.529 nan 8.250 nan 0.000 0.458 26 A N 1.323 124.134 122.820 -0.015 0.000 1.897 26 A HA 0.170 4.492 4.320 0.003 0.000 0.215 26 A C 1.101 178.678 177.584 -0.012 0.000 1.181 26 A CA 1.372 53.401 52.037 -0.013 0.000 0.620 26 A CB -0.008 18.984 19.000 -0.013 0.000 0.821 26 A HN 0.293 nan 8.150 nan 0.000 0.443 27 A N -1.823 120.989 122.820 -0.012 0.000 2.533 27 A HA 0.680 5.002 4.320 0.003 0.000 0.293 27 A C -0.652 176.925 177.584 -0.011 0.000 1.228 27 A CA -0.710 51.320 52.037 -0.011 0.000 0.689 27 A CB 0.499 19.492 19.000 -0.012 0.000 1.303 27 A HN 0.025 nan 8.150 nan 0.000 0.444 28 R N 0.911 121.404 120.500 -0.010 0.000 3.266 28 R HA 0.375 4.716 4.340 0.003 0.000 0.224 28 R C -0.618 175.676 176.300 -0.010 0.000 1.525 28 R CA 0.270 56.364 56.100 -0.010 0.000 1.364 28 R CB -0.603 29.692 30.300 -0.009 0.000 1.276 28 R HN 0.820 nan 8.270 nan 0.000 0.660 29 V N -1.618 118.290 119.914 -0.010 0.000 3.007 29 V HA 0.619 4.741 4.120 0.003 0.000 0.311 29 V C -0.164 175.925 176.094 -0.008 0.000 1.120 29 V CA -0.756 61.538 62.300 -0.010 0.000 0.980 29 V CB 2.509 34.326 31.823 -0.011 0.000 1.033 29 V HN 0.227 nan 8.190 nan 0.000 0.429 30 T N 4.729 119.280 114.554 -0.006 0.000 2.770 30 T HA 0.523 4.874 4.350 0.003 0.000 0.283 30 T C -0.442 174.258 174.700 -0.001 0.000 0.988 30 T CA -0.174 61.923 62.100 -0.004 0.000 0.957 30 T CB 1.094 69.960 68.868 -0.004 0.000 0.930 30 T HN 0.863 nan 8.240 nan 0.000 0.443 31 L N 6.216 127.439 121.223 -0.000 0.000 2.530 31 L HA 0.200 4.542 4.340 0.003 0.000 0.273 31 L C 1.046 177.925 176.870 0.015 0.000 1.141 31 L CA 0.500 55.343 54.840 0.006 0.000 0.905 31 L CB 0.177 42.235 42.059 -0.001 0.000 1.202 31 L HN 0.604 nan 8.230 nan 0.000 0.473 32 V N 2.055 121.982 119.914 0.022 0.000 3.645 32 V HA 0.678 4.799 4.120 0.003 0.000 0.275 32 V C 0.612 176.732 176.094 0.043 0.000 1.356 32 V CA 0.564 62.879 62.300 0.025 0.000 1.051 32 V CB 0.049 31.880 31.823 0.013 0.000 0.828 32 V HN 0.789 nan 8.190 nan 0.000 0.441 33 G N -0.380 108.459 108.800 0.064 0.000 2.766 33 G HA2 0.529 4.491 3.960 0.003 0.000 0.297 33 G HA3 0.529 4.491 3.960 0.003 0.000 0.297 33 G C -2.384 172.618 174.900 0.170 0.000 1.431 33 G CA -0.562 44.595 45.100 0.094 0.000 1.042 33 G HN 0.333 nan 8.290 nan 0.000 0.542 34 Y N 1.441 121.759 120.300 0.030 0.000 2.329 34 Y HA 0.724 5.275 4.550 0.001 0.000 0.328 34 Y C -1.006 174.924 175.900 0.050 0.000 0.992 34 Y CA -1.674 56.453 58.100 0.045 0.000 1.151 34 Y CB 2.380 40.881 38.460 0.068 0.000 1.150 34 Y HN 0.582 nan 8.280 nan 0.000 0.450 35 E N 4.461 124.512 120.200 -0.248 0.000 2.224 35 E HA 0.466 4.818 4.350 0.003 0.000 0.265 35 E C -1.773 174.640 176.600 -0.312 0.000 0.878 35 E CA -0.690 55.541 56.400 -0.282 0.000 0.759 35 E CB 1.183 30.826 29.700 -0.095 0.000 1.164 35 E HN 0.587 nan 8.360 nan 0.000 0.414 36 K N 4.409 124.615 120.400 -0.322 0.000 2.206 36 K HA 0.434 4.755 4.320 0.003 0.000 0.264 36 K C 0.366 176.909 176.600 -0.094 0.000 0.967 36 K CA -0.349 55.829 56.287 -0.183 0.000 0.844 36 K CB 1.312 33.698 32.500 -0.189 0.000 1.099 36 K HN 0.629 nan 8.250 nan 0.000 0.441 37 I N -1.035 119.507 120.570 -0.048 0.000 4.009 37 I HA 0.375 4.547 4.170 0.003 0.000 0.331 37 I C 0.440 176.548 176.117 -0.014 0.000 1.462 37 I CA -0.439 60.844 61.300 -0.028 0.000 1.117 37 I CB 0.212 38.202 38.000 -0.017 0.000 1.091 37 I HN 0.744 nan 8.210 nan 0.000 0.410 38 G N 1.216 110.010 108.800 -0.011 0.000 2.782 38 G HA2 -0.250 3.711 3.960 0.003 0.000 0.228 38 G HA3 -0.250 3.711 3.960 0.003 0.000 0.228 38 G C 0.207 175.112 174.900 0.009 0.000 1.372 38 G CA -0.121 44.979 45.100 -0.001 0.000 0.862 38 G HN 0.734 nan 8.290 nan 0.000 0.547 39 S N -1.528 114.179 115.700 0.010 0.000 3.521 39 S HA 0.093 4.564 4.470 0.003 0.000 0.328 39 S C 2.677 177.292 174.600 0.024 0.000 1.165 39 S CA 2.045 60.253 58.200 0.014 0.000 0.941 39 S CB -1.333 61.873 63.200 0.010 0.000 0.951 39 S HN 3.002 nan 8.310 nan 0.000 0.539 40 G N 0.120 108.940 108.800 0.033 0.000 2.187 40 G HA2 -0.327 3.635 3.960 0.003 0.000 0.261 40 G HA3 -0.327 3.635 3.960 0.003 0.000 0.261 40 G C -0.137 174.801 174.900 0.063 0.000 1.000 40 G CA 0.743 45.874 45.100 0.052 0.000 0.718 40 G HN 0.765 nan 8.290 nan 0.000 0.519 41 R N -0.097 120.432 120.500 0.049 0.000 2.207 41 R HA 0.512 4.854 4.340 0.003 0.000 0.334 41 R C 0.108 176.443 176.300 0.058 0.000 1.013 41 R CA -0.146 55.982 56.100 0.047 0.000 0.858 41 R CB 1.638 31.954 30.300 0.027 0.000 1.094 41 R HN 0.435 nan 8.270 nan 0.000 0.457 42 V N -0.302 119.667 119.914 0.093 0.000 2.656 42 V HA 0.618 4.740 4.120 0.003 0.000 0.307 42 V C -0.190 175.979 176.094 0.125 0.000 1.051 42 V CA -0.744 61.639 62.300 0.138 0.000 0.893 42 V CB 2.051 34.065 31.823 0.318 0.000 0.999 42 V HN 0.563 nan 8.190 nan 0.000 0.426 43 T N 3.257 117.878 114.554 0.111 0.000 2.863 43 T HA 0.695 5.047 4.350 0.003 0.000 0.285 43 T C -0.681 174.115 174.700 0.161 0.000 1.009 43 T CA -0.490 61.670 62.100 0.101 0.000 0.989 43 T CB 1.995 70.895 68.868 0.053 0.000 1.004 43 T HN 0.687 nan 8.240 nan 0.000 0.455 44 V N 3.726 123.709 119.914 0.115 0.000 2.540 44 V HA 0.626 4.747 4.120 0.003 0.000 0.302 44 V C -0.935 175.198 176.094 0.065 0.000 1.035 44 V CA -0.725 61.638 62.300 0.106 0.000 0.873 44 V CB 1.545 33.398 31.823 0.049 0.000 0.992 44 V HN 0.757 nan 8.190 nan 0.000 0.428 45 I N 6.065 126.673 120.570 0.063 0.000 2.533 45 I HA 0.675 4.847 4.170 0.003 0.000 0.290 45 I C -0.552 175.582 176.117 0.029 0.000 1.056 45 I CA -0.829 60.498 61.300 0.044 0.000 1.057 45 I CB 2.113 40.141 38.000 0.047 0.000 1.240 45 I HN 0.465 nan 8.210 nan 0.000 0.423 46 V N 2.905 122.828 119.914 0.016 0.000 2.962 46 V HA 0.758 4.880 4.120 0.003 0.000 0.313 46 V C -0.741 175.353 176.094 0.000 0.000 1.099 46 V CA -0.738 61.565 62.300 0.006 0.000 0.971 46 V CB 2.268 34.091 31.823 -0.001 0.000 1.028 46 V HN 0.643 nan 8.190 nan 0.000 0.430 47 R N 1.233 121.731 120.500 -0.003 0.000 2.750 47 R HA 0.948 5.290 4.340 0.003 0.000 0.281 47 R C 0.070 176.365 176.300 -0.009 0.000 0.972 47 R CA 0.053 56.149 56.100 -0.007 0.000 0.912 47 R CB 1.742 32.039 30.300 -0.006 0.000 1.187 47 R HN 1.651 nan 8.270 nan 0.000 0.464 48 G N 0.981 109.774 108.800 -0.012 0.000 2.356 48 G HA2 0.007 3.969 3.960 0.003 0.000 0.300 48 G HA3 0.007 3.969 3.960 0.003 0.000 0.300 48 G C -1.638 173.253 174.900 -0.015 0.000 1.331 48 G CA -0.979 44.113 45.100 -0.013 0.000 0.905 48 G HN 0.365 nan 8.290 nan 0.000 0.587 49 D N -0.370 120.022 120.400 -0.014 0.000 2.478 49 D HA 0.123 4.765 4.640 0.003 0.000 0.234 49 D C 1.735 178.025 176.300 -0.018 0.000 1.154 49 D CA 0.362 54.353 54.000 -0.015 0.000 0.874 49 D CB 1.823 42.616 40.800 -0.013 0.000 1.198 49 D HN 0.476 nan 8.370 nan 0.000 0.455 50 V N 2.668 122.571 119.914 -0.019 0.000 2.392 50 V HA -0.282 3.840 4.120 0.003 0.000 0.249 50 V C 2.126 178.206 176.094 -0.023 0.000 1.059 50 V CA 2.862 65.148 62.300 -0.024 0.000 1.051 50 V CB -0.303 31.506 31.823 -0.024 0.000 0.658 50 V HN 0.702 nan 8.190 nan 0.000 0.455 51 S N -1.274 114.416 115.700 -0.018 0.000 2.414 51 S HA -0.105 4.367 4.470 0.003 0.000 0.227 51 S C 1.814 176.405 174.600 -0.015 0.000 1.022 51 S CA 0.947 59.138 58.200 -0.016 0.000 0.958 51 S CB -0.372 62.820 63.200 -0.012 0.000 0.797 51 S HN 0.694 nan 8.310 nan 0.000 0.493 52 E N 1.516 121.707 120.200 -0.015 0.000 2.046 52 E HA -0.010 4.342 4.350 0.003 0.000 0.190 52 E C 2.408 178.998 176.600 -0.016 0.000 0.982 52 E CA 1.078 57.470 56.400 -0.014 0.000 0.800 52 E CB -0.899 28.793 29.700 -0.013 0.000 0.756 52 E HN 0.452 nan 8.360 nan 0.000 0.449 53 V N 1.813 121.716 119.914 -0.019 0.000 2.287 53 V HA -0.313 3.808 4.120 0.003 0.000 0.248 53 V C 2.504 178.583 176.094 -0.025 0.000 1.053 53 V CA 2.055 64.342 62.300 -0.023 0.000 1.027 53 V CB -0.638 31.167 31.823 -0.029 0.000 0.646 53 V HN 0.262 nan 8.190 nan 0.000 0.447 54 Q N -0.369 119.415 119.800 -0.026 0.000 2.061 54 Q HA -0.219 4.122 4.340 0.003 0.000 0.204 54 Q C 2.409 178.399 176.000 -0.018 0.000 0.984 54 Q CA 1.987 57.775 55.803 -0.024 0.000 0.846 54 Q CB -0.462 28.263 28.738 -0.022 0.000 0.902 54 Q HN 0.698 nan 8.270 nan 0.000 0.421 55 A N 0.158 122.969 122.820 -0.015 0.000 1.902 55 A HA -0.190 4.132 4.320 0.003 0.000 0.217 55 A C 2.254 179.830 177.584 -0.013 0.000 1.181 55 A CA 1.754 53.783 52.037 -0.013 0.000 0.623 55 A CB -0.560 18.433 19.000 -0.012 0.000 0.818 55 A HN 0.260 nan 8.150 nan 0.000 0.443 56 S N -0.396 115.296 115.700 -0.014 0.000 2.348 56 S HA -0.134 4.338 4.470 0.003 0.000 0.221 56 S C 1.945 176.537 174.600 -0.013 0.000 1.033 56 S CA 1.484 59.676 58.200 -0.014 0.000 1.010 56 S CB -0.573 62.619 63.200 -0.014 0.000 0.891 56 S HN 0.344 nan 8.310 nan 0.000 0.442 57 V N 1.779 121.685 119.914 -0.013 0.000 2.332 57 V HA -0.217 3.905 4.120 0.003 0.000 0.248 57 V C 2.539 178.629 176.094 -0.007 0.000 1.055 57 V CA 2.177 64.471 62.300 -0.009 0.000 1.038 57 V CB -1.445 30.371 31.823 -0.011 0.000 0.651 57 V HN 0.504 nan 8.190 nan 0.000 0.450 58 T N 0.353 114.902 114.554 -0.008 0.000 2.684 58 T HA -0.214 4.138 4.350 0.003 0.000 0.267 58 T C 2.053 176.749 174.700 -0.007 0.000 1.036 58 T CA 1.795 63.892 62.100 -0.006 0.000 1.148 58 T CB -0.464 68.400 68.868 -0.007 0.000 0.863 58 T HN 0.601 nan 8.240 nan 0.000 0.436 59 A N 1.151 123.965 122.820 -0.010 0.000 1.933 59 A HA 0.097 4.419 4.320 0.003 0.000 0.218 59 A C 2.599 180.175 177.584 -0.013 0.000 1.175 59 A CA 1.904 53.934 52.037 -0.011 0.000 0.628 59 A CB -1.273 17.719 19.000 -0.013 0.000 0.814 59 A HN 0.525 nan 8.150 nan 0.000 0.444 60 G N -0.145 108.647 108.800 -0.013 0.000 2.402 60 G HA2 -0.148 3.814 3.960 0.003 0.000 0.216 60 G HA3 -0.148 3.814 3.960 0.003 0.000 0.216 60 G C 1.522 176.415 174.900 -0.013 0.000 1.162 60 G CA 1.039 46.130 45.100 -0.016 0.000 0.777 60 G HN 0.467 nan 8.290 nan 0.000 0.539 61 I N 0.385 120.951 120.570 -0.007 0.000 2.315 61 I HA -0.111 4.061 4.170 0.003 0.000 0.248 61 I C 2.751 178.865 176.117 -0.005 0.000 1.117 61 I CA 1.051 62.349 61.300 -0.004 0.000 1.404 61 I CB -0.188 37.813 38.000 0.002 0.000 1.071 61 I HN 0.266 nan 8.210 nan 0.000 0.419 62 E N 0.785 120.982 120.200 -0.006 0.000 2.047 62 E HA -0.198 4.153 4.350 0.003 0.000 0.191 62 E C 1.770 178.364 176.600 -0.009 0.000 0.987 62 E CA 1.216 57.612 56.400 -0.006 0.000 0.799 62 E CB -0.077 29.619 29.700 -0.007 0.000 0.752 62 E HN 0.423 nan 8.360 nan 0.000 0.449 63 N N 0.632 119.324 118.700 -0.012 0.000 2.396 63 N HA -0.056 4.686 4.740 0.003 0.000 0.180 63 N C 1.648 177.147 175.510 -0.018 0.000 1.028 63 N CA 0.605 53.646 53.050 -0.016 0.000 0.893 63 N CB -0.043 38.432 38.487 -0.019 0.000 0.967 63 N HN 0.173 nan 8.380 nan 0.000 0.440 64 I N 0.661 121.220 120.570 -0.018 0.000 2.567 64 I HA -0.199 3.972 4.170 0.003 0.000 0.257 64 I C 1.785 177.895 176.117 -0.012 0.000 1.184 64 I CA 0.774 62.064 61.300 -0.018 0.000 1.451 64 I CB -0.065 37.926 38.000 -0.016 0.000 1.089 64 I HN 0.034 nan 8.210 nan 0.000 0.441 65 R N 0.613 121.108 120.500 -0.008 0.000 2.249 65 R HA -0.096 4.246 4.340 0.003 0.000 0.230 65 R C 1.874 178.170 176.300 -0.006 0.000 1.121 65 R CA 0.885 56.982 56.100 -0.005 0.000 0.997 65 R CB -0.241 30.057 30.300 -0.004 0.000 0.867 65 R HN 0.381 nan 8.270 nan 0.000 0.465 66 R N 0.165 120.660 120.500 -0.009 0.000 2.317 66 R HA 0.122 4.464 4.340 0.003 0.000 0.208 66 R C -0.151 176.143 176.300 -0.010 0.000 0.914 66 R CA 0.105 56.200 56.100 -0.009 0.000 1.060 66 R CB 0.553 30.847 30.300 -0.011 0.000 1.015 66 R HN -0.029 nan 8.270 nan 0.000 0.498 67 V N 2.724 122.632 119.914 -0.011 0.000 2.465 67 V HA 0.081 4.203 4.120 0.003 0.000 0.279 67 V C 0.092 176.184 176.094 -0.003 0.000 1.045 67 V CA -0.911 61.383 62.300 -0.010 0.000 0.938 67 V CB 1.315 33.128 31.823 -0.016 0.000 0.986 67 V HN 0.174 nan 8.190 nan 0.000 0.467 68 N N 4.033 122.733 118.700 0.000 0.000 2.416 68 N HA 0.280 5.022 4.740 0.003 0.000 0.265 68 N C 1.116 176.630 175.510 0.008 0.000 1.195 68 N CA 1.088 54.141 53.050 0.004 0.000 0.943 68 N CB 1.084 39.575 38.487 0.006 0.000 1.115 68 N HN 1.136 nan 8.380 nan 0.000 0.481 69 G N 1.078 109.883 108.800 0.008 0.000 2.141 69 G HA2 -0.195 3.767 3.960 0.003 0.000 0.231 69 G HA3 -0.195 3.767 3.960 0.003 0.000 0.231 69 G C 0.485 175.393 174.900 0.013 0.000 0.984 69 G CA -0.160 44.948 45.100 0.013 0.000 0.660 69 G HN 0.809 nan 8.290 nan 0.000 0.525 70 G N -0.382 108.422 108.800 0.007 0.000 2.403 70 G HA2 0.522 4.484 3.960 0.003 0.000 0.259 70 G HA3 0.522 4.484 3.960 0.003 0.000 0.259 70 G C -0.319 174.584 174.900 0.006 0.000 1.244 70 G CA 0.335 45.437 45.100 0.003 0.000 0.849 70 G HN 0.429 nan 8.290 nan 0.000 0.532 71 E N 1.177 121.382 120.200 0.008 0.000 2.278 71 E HA 0.336 4.688 4.350 0.003 0.000 0.272 71 E C -1.079 175.527 176.600 0.011 0.000 0.890 71 E CA -0.617 55.789 56.400 0.010 0.000 0.770 71 E CB 2.467 32.175 29.700 0.014 0.000 1.212 71 E HN 0.280 nan 8.360 nan 0.000 0.415 72 V N 5.893 125.813 119.914 0.009 0.000 2.498 72 V HA 0.166 4.288 4.120 0.003 0.000 0.279 72 V C 1.078 177.181 176.094 0.014 0.000 1.048 72 V CA 0.042 62.349 62.300 0.012 0.000 0.967 72 V CB 1.215 33.043 31.823 0.010 0.000 0.988 72 V HN 0.795 nan 8.190 nan 0.000 0.473 73 L N 3.159 124.393 121.223 0.018 0.000 2.362 73 L HA 0.248 4.589 4.340 0.003 0.000 0.204 73 L C 0.758 177.638 176.870 0.017 0.000 1.060 73 L CA 0.652 55.502 54.840 0.017 0.000 0.827 73 L CB 0.619 42.689 42.059 0.019 0.000 1.027 73 L HN 0.849 nan 8.230 nan 0.000 0.474 74 S N -0.492 115.221 115.700 0.022 0.000 2.537 74 S HA 0.508 4.980 4.470 0.003 0.000 0.271 74 S C -1.186 173.438 174.600 0.041 0.000 1.148 74 S CA -1.003 57.213 58.200 0.026 0.000 0.868 74 S CB 1.806 65.016 63.200 0.017 0.000 1.115 74 S HN 0.311 nan 8.310 nan 0.000 0.461 75 N N -0.153 118.581 118.700 0.056 0.000 2.242 75 N HA 0.782 5.524 4.740 0.003 0.000 0.292 75 N C -1.251 174.350 175.510 0.152 0.000 1.125 75 N CA -0.701 52.396 53.050 0.077 0.000 0.783 75 N CB 1.704 40.221 38.487 0.049 0.000 1.558 75 N HN 0.877 nan 8.380 nan 0.000 0.472 76 H N -0.135 118.940 119.070 0.008 0.000 3.064 76 H HA 0.608 5.166 4.556 0.003 0.000 0.352 76 H C -1.816 173.517 175.328 0.009 0.000 1.260 76 H CA -0.615 55.438 56.048 0.008 0.000 1.160 76 H CB 1.270 31.038 29.762 0.010 0.000 1.879 76 H HN 0.659 nan 8.280 nan 0.000 0.544 77 I N 4.356 124.547 120.570 -0.631 0.000 2.608 77 I HA 0.407 4.579 4.170 0.003 0.000 0.295 77 I C -0.635 175.140 176.117 -0.570 0.000 1.049 77 I CA -0.792 60.255 61.300 -0.421 0.000 1.063 77 I CB 2.142 40.008 38.000 -0.223 0.000 1.248 77 I HN 0.396 nan 8.210 nan 0.000 0.424 78 I N 4.135 124.555 120.570 -0.249 0.000 2.447 78 I HA 0.360 4.532 4.170 0.003 0.000 0.287 78 I C 0.845 176.925 176.117 -0.062 0.000 1.023 78 I CA -0.333 60.895 61.300 -0.121 0.000 1.083 78 I CB 2.068 40.066 38.000 -0.003 0.000 1.245 78 I HN 0.733 nan 8.210 nan 0.000 0.434 79 A N 6.122 128.915 122.820 -0.045 0.000 1.872 79 A HA 0.087 4.408 4.320 0.003 0.000 0.214 79 A C 1.308 178.884 177.584 -0.013 0.000 1.187 79 A CA 1.143 53.161 52.037 -0.030 0.000 0.614 79 A CB 0.026 19.012 19.000 -0.023 0.000 0.826 79 A HN 0.719 nan 8.150 nan 0.000 0.442 80 R N 0.340 120.841 120.500 0.001 0.000 2.651 80 R HA 0.268 4.610 4.340 0.003 0.000 0.282 80 R C -2.822 173.491 176.300 0.023 0.000 1.565 80 R CA -1.539 54.564 56.100 0.005 0.000 1.661 80 R CB 0.869 31.172 30.300 0.005 0.000 1.189 80 R HN 0.346 nan 8.270 nan 0.000 0.621 81 P HA -0.081 nan 4.420 nan 0.000 0.268 81 P C -0.474 176.867 177.300 0.067 0.000 1.205 81 P CA 0.071 63.205 63.100 0.056 0.000 0.771 81 P CB 0.640 32.363 31.700 0.040 0.000 0.858 82 H N 2.350 121.434 119.070 0.024 0.000 2.790 82 H HA 0.001 4.558 4.556 0.003 0.000 0.358 82 H C 1.195 176.539 175.328 0.027 0.000 1.103 82 H CA 0.598 56.663 56.048 0.028 0.000 1.426 82 H CB 0.845 30.630 29.762 0.037 0.000 1.424 82 H HN 0.519 nan 8.280 nan 0.000 0.599 83 E N 2.453 122.452 120.200 -0.335 0.000 2.086 83 E HA -0.239 4.113 4.350 0.003 0.000 0.200 83 E C 0.589 177.239 176.600 0.085 0.000 1.012 83 E CA 1.481 57.811 56.400 -0.117 0.000 0.812 83 E CB 0.146 29.741 29.700 -0.175 0.000 0.743 83 E HN 0.553 nan 8.360 nan 0.000 0.453 84 N N 0.379 119.282 118.700 0.338 0.000 2.322 84 N HA 0.010 4.752 4.740 0.003 0.000 0.216 84 N C 0.856 176.549 175.510 0.304 0.000 1.144 84 N CA 0.058 53.323 53.050 0.357 0.000 0.830 84 N CB 0.420 39.165 38.487 0.430 0.000 1.034 84 N HN 0.068 nan 8.380 nan 0.000 0.484 85 L N 0.570 121.916 121.223 0.206 0.000 2.478 85 L HA 0.067 4.409 4.340 0.003 0.000 0.223 85 L C 1.364 178.273 176.870 0.065 0.000 1.140 85 L CA 1.199 56.121 54.840 0.136 0.000 0.842 85 L CB 0.011 42.139 42.059 0.115 0.000 0.953 85 L HN -0.090 nan 8.230 nan 0.000 0.452 86 E N -1.448 118.735 120.200 -0.029 0.000 2.401 86 E HA -0.178 4.174 4.350 0.003 0.000 0.199 86 E C 1.090 177.567 176.600 -0.205 0.000 1.023 86 E CA 0.824 57.136 56.400 -0.148 0.000 0.859 86 E CB -0.217 29.338 29.700 -0.242 0.000 0.780 86 E HN 0.565 nan 8.360 nan 0.000 0.523 87 Y N -1.182 119.136 120.300 0.029 0.000 2.529 87 Y HA 0.001 4.552 4.550 0.003 0.000 0.290 87 Y C 1.675 177.583 175.900 0.013 0.000 1.177 87 Y CA 0.308 58.420 58.100 0.019 0.000 1.305 87 Y CB 0.304 38.775 38.460 0.018 0.000 1.047 87 Y HN 0.051 nan 8.280 nan 0.000 0.522 88 V N -4.212 115.773 119.914 0.118 0.000 3.548 88 V HA 0.283 4.405 4.120 0.003 0.000 0.279 88 V C 0.341 176.459 176.094 0.039 0.000 1.446 88 V CA -0.264 62.080 62.300 0.073 0.000 1.023 88 V CB -0.290 31.572 31.823 0.065 0.000 0.820 88 V HN -0.013 nan 8.190 nan 0.000 0.438 89 L N 2.518 123.754 121.223 0.023 0.000 2.418 89 L HA 0.532 4.874 4.340 0.003 0.000 0.265 89 L C -1.632 175.239 176.870 0.002 0.000 1.143 89 L CA -1.519 53.327 54.840 0.010 0.000 0.809 89 L CB 0.739 42.798 42.059 0.001 0.000 1.124 89 L HN 0.190 nan 8.230 nan 0.000 0.456 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.104 63.100 0.006 0.000 0.800 90 P CB 0.000 31.705 31.700 0.008 0.000 0.726