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 1i81_1_E DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISP 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.094 176.094 0.001 0.000 0.000 9 V CA 0.000 62.300 62.300 0.000 0.000 0.000 9 V CB 0.000 31.820 31.823 -0.006 0.000 0.000 10 N N 2.830 121.533 118.700 0.004 0.000 2.411 10 N HA 0.019 4.763 4.740 0.006 0.000 0.265 10 N C 1.271 176.782 175.510 0.001 0.000 1.266 10 N CA 0.711 53.763 53.050 0.004 0.000 0.889 10 N CB 1.925 40.417 38.487 0.007 0.000 1.069 10 N HN 0.879 nan 8.380 nan 0.000 0.476 11 V N 1.817 121.731 119.914 0.000 0.000 3.383 11 V HA -0.082 4.042 4.120 0.006 0.000 0.272 11 V C 1.525 177.619 176.094 0.000 0.000 1.181 11 V CA 1.142 63.441 62.300 -0.001 0.000 1.171 11 V CB -0.476 31.346 31.823 -0.001 0.000 0.800 11 V HN 0.580 nan 8.190 nan 0.000 0.515 12 Q N 0.895 120.696 119.800 0.002 0.000 2.352 12 Q HA 0.345 4.688 4.340 0.006 0.000 0.212 12 Q C 0.668 176.671 176.000 0.004 0.000 0.888 12 Q CA 0.370 56.175 55.803 0.003 0.000 0.934 12 Q CB 0.447 29.187 28.738 0.004 0.000 1.093 12 Q HN 0.732 nan 8.270 nan 0.000 0.523 13 R N -0.557 119.945 120.500 0.004 0.000 2.797 13 R HA 0.239 4.582 4.340 0.006 0.000 0.274 13 R C -2.409 173.891 176.300 -0.001 0.000 1.652 13 R CA -1.392 54.712 56.100 0.006 0.000 1.175 13 R CB 1.368 31.677 30.300 0.014 0.000 1.283 13 R HN -0.036 nan 8.270 nan 0.000 0.513 14 P HA -0.098 nan 4.420 nan 0.000 0.222 14 P C 0.851 178.126 177.300 -0.042 0.000 1.147 14 P CA 0.631 63.718 63.100 -0.021 0.000 0.790 14 P CB 0.349 32.038 31.700 -0.019 0.000 0.780 15 L N -0.599 120.600 121.223 -0.040 0.000 2.450 15 L HA -0.136 4.207 4.340 0.006 0.000 0.224 15 L C 1.493 178.316 176.870 -0.079 0.000 1.149 15 L CA 1.624 56.412 54.840 -0.087 0.000 0.816 15 L CB -1.330 40.714 42.059 -0.024 0.000 0.932 15 L HN -0.070 nan 8.230 nan 0.000 0.449 16 D N -0.421 119.970 120.400 -0.015 0.000 2.263 16 D HA -0.121 4.522 4.640 0.006 0.000 0.208 16 D C 2.236 178.526 176.300 -0.017 0.000 0.971 16 D CA 1.119 55.128 54.000 0.015 0.000 0.867 16 D CB 0.031 40.843 40.800 0.019 0.000 0.929 16 D HN 0.332 nan 8.370 nan 0.000 0.492 17 A N 0.028 122.814 122.820 -0.057 0.000 2.015 17 A HA -0.079 4.244 4.320 0.006 0.000 0.219 17 A C 2.204 179.724 177.584 -0.107 0.000 1.163 17 A CA 0.707 52.706 52.037 -0.064 0.000 0.646 17 A CB -0.460 18.502 19.000 -0.064 0.000 0.806 17 A HN 0.228 nan 8.150 nan 0.000 0.448 18 L N -1.113 119.971 121.223 -0.232 0.000 2.095 18 L HA -0.030 4.313 4.340 0.006 0.000 0.204 18 L C 2.819 179.599 176.870 -0.151 0.000 1.080 18 L CA 0.930 55.508 54.840 -0.437 0.000 0.759 18 L CB -0.731 40.592 42.059 -1.227 0.000 0.914 18 L HN 0.470 nan 8.230 nan 0.000 0.439 19 G N 0.100 108.935 108.800 0.058 0.000 2.432 19 G HA2 -0.245 3.719 3.960 0.006 0.000 0.219 19 G HA3 -0.245 3.719 3.960 0.006 0.000 0.219 19 G C 1.264 176.247 174.900 0.138 0.000 1.135 19 G CA 0.590 45.859 45.100 0.281 0.000 0.767 19 G HN 0.350 nan 8.290 nan 0.000 0.550 20 N N 0.609 119.346 118.700 0.062 0.000 2.515 20 N HA 0.007 4.750 4.740 0.006 0.000 0.185 20 N C 1.515 177.047 175.510 0.036 0.000 1.109 20 N CA 0.546 53.620 53.050 0.041 0.000 0.903 20 N CB 0.336 38.834 38.487 0.019 0.000 0.969 20 N HN 0.182 nan 8.380 nan 0.000 0.450 21 S N 0.121 115.844 115.700 0.039 0.000 2.539 21 S HA 0.273 4.747 4.470 0.006 0.000 0.221 21 S C 0.638 175.278 174.600 0.067 0.000 0.987 21 S CA -0.413 57.808 58.200 0.035 0.000 0.929 21 S CB 0.653 63.855 63.200 0.004 0.000 0.832 21 S HN 0.194 nan 8.310 nan 0.000 0.492 22 L N 3.130 124.418 121.223 0.108 0.000 2.584 22 L HA 0.053 4.396 4.340 0.006 0.000 0.272 22 L C 0.422 177.334 176.870 0.071 0.000 1.195 22 L CA 0.091 55.005 54.840 0.122 0.000 0.920 22 L CB -0.094 42.045 42.059 0.134 0.000 1.173 22 L HN 0.326 nan 8.230 nan 0.000 0.489 23 N N 0.600 119.337 118.700 0.063 0.000 2.925 23 N HA -0.159 4.585 4.740 0.006 0.000 0.244 23 N C -0.469 175.064 175.510 0.037 0.000 1.000 23 N CA 0.976 54.051 53.050 0.042 0.000 0.895 23 N CB -0.758 37.749 38.487 0.033 0.000 1.119 23 N HN 0.560 nan 8.380 nan 0.000 0.569 24 S N 0.340 116.065 115.700 0.041 0.000 2.607 24 S HA 0.624 5.097 4.470 0.006 0.000 0.303 24 S C -2.539 172.082 174.600 0.035 0.000 1.086 24 S CA -1.000 57.220 58.200 0.034 0.000 0.995 24 S CB 2.762 65.980 63.200 0.030 0.000 1.084 24 S HN -0.112 nan 8.310 nan 0.000 0.507 25 P HA 0.241 nan 4.420 nan 0.000 0.271 25 P C -0.859 176.463 177.300 0.037 0.000 1.220 25 P CA -0.235 62.886 63.100 0.035 0.000 0.768 25 P CB 0.422 32.141 31.700 0.031 0.000 0.848 26 V N 1.540 121.481 119.914 0.044 0.000 3.141 26 V HA 0.632 4.756 4.120 0.006 0.000 0.312 26 V C -0.696 175.435 176.094 0.062 0.000 1.157 26 V CA -1.081 61.247 62.300 0.046 0.000 1.041 26 V CB 2.305 34.150 31.823 0.036 0.000 1.071 26 V HN 0.229 nan 8.190 nan 0.000 0.441 27 I N 2.787 123.402 120.570 0.075 0.000 2.418 27 I HA 0.502 4.675 4.170 0.006 0.000 0.287 27 I C -1.114 175.051 176.117 0.080 0.000 1.008 27 I CA -0.565 60.789 61.300 0.090 0.000 1.104 27 I CB 1.895 39.965 38.000 0.116 0.000 1.264 27 I HN 0.418 nan 8.210 nan 0.000 0.438 28 I N 5.658 126.264 120.570 0.061 0.000 2.362 28 I HA 0.355 4.529 4.170 0.006 0.000 0.289 28 I C -0.137 175.925 176.117 -0.091 0.000 0.994 28 I CA -0.902 60.400 61.300 0.004 0.000 1.158 28 I CB 1.402 39.440 38.000 0.062 0.000 1.315 28 I HN 0.449 nan 8.210 nan 0.000 0.451 29 K N 7.228 127.409 120.400 -0.365 0.000 2.265 29 K HA 0.645 4.969 4.320 0.006 0.000 0.267 29 K C -1.129 175.297 176.600 -0.289 0.000 0.994 29 K CA -0.250 55.737 56.287 -0.499 0.000 0.860 29 K CB 0.851 32.552 32.500 -1.333 0.000 1.099 29 K HN 0.532 nan 8.250 nan 0.000 0.448 30 L N 3.133 124.286 121.223 -0.117 0.000 2.358 30 L HA 0.497 4.840 4.340 0.006 0.000 0.268 30 L C 0.470 177.313 176.870 -0.045 0.000 1.032 30 L CA -1.276 53.538 54.840 -0.043 0.000 0.805 30 L CB 1.248 43.338 42.059 0.052 0.000 1.253 30 L HN 0.534 nan 8.230 nan 0.000 0.452 31 K N 0.273 120.662 120.400 -0.019 0.000 2.336 31 K HA 0.226 4.549 4.320 0.006 0.000 0.262 31 K C 0.863 177.461 176.600 -0.004 0.000 0.992 31 K CA 0.758 57.039 56.287 -0.009 0.000 0.927 31 K CB 0.202 32.703 32.500 0.001 0.000 0.956 31 K HN 0.895 nan 8.250 nan 0.000 0.495 32 G N 1.535 110.333 108.800 -0.002 0.000 2.143 32 G HA2 -0.326 3.638 3.960 0.006 0.000 0.249 32 G HA3 -0.326 3.638 3.960 0.006 0.000 0.249 32 G C 0.137 175.030 174.900 -0.011 0.000 0.981 32 G CA 0.523 45.621 45.100 -0.002 0.000 0.665 32 G HN 0.946 nan 8.290 nan 0.000 0.528 33 D N -1.583 118.806 120.400 -0.018 0.000 2.907 33 D HA -0.180 4.463 4.640 0.006 0.000 0.226 33 D C 0.477 176.747 176.300 -0.050 0.000 1.141 33 D CA 1.788 55.771 54.000 -0.028 0.000 0.779 33 D CB -0.586 40.204 40.800 -0.018 0.000 1.095 33 D HN 1.055 nan 8.370 nan 0.000 0.430 34 R N 0.640 121.109 120.500 -0.052 0.000 2.536 34 R HA 0.613 4.956 4.340 0.006 0.000 0.279 34 R C -0.515 175.717 176.300 -0.113 0.000 1.001 34 R CA -0.534 55.515 56.100 -0.085 0.000 1.027 34 R CB 1.081 31.369 30.300 -0.020 0.000 1.096 34 R HN 0.273 nan 8.270 nan 0.000 0.502 35 E N 2.794 122.854 120.200 -0.234 0.000 2.308 35 E HA 0.326 4.680 4.350 0.006 0.000 0.275 35 E C -1.757 174.616 176.600 -0.377 0.000 0.890 35 E CA -0.602 55.681 56.400 -0.194 0.000 0.754 35 E CB 1.203 30.822 29.700 -0.134 0.000 1.207 35 E HN 0.378 nan 8.360 nan 0.000 0.426 36 F N 1.622 121.544 119.950 -0.047 0.000 2.577 36 F HA 0.619 5.148 4.527 0.003 0.000 0.318 36 F C 0.017 175.808 175.800 -0.015 0.000 1.065 36 F CA -0.671 57.313 58.000 -0.026 0.000 0.929 36 F CB 2.155 41.139 39.000 -0.026 0.000 1.237 36 F HN 0.253 nan 8.300 nan 0.000 0.468 37 R N 0.739 121.359 120.500 0.201 0.000 2.604 37 R HA 0.784 5.128 4.340 0.006 0.000 0.281 37 R C -0.725 175.645 176.300 0.117 0.000 1.020 37 R CA -1.079 55.093 56.100 0.119 0.000 0.899 37 R CB 2.353 32.691 30.300 0.065 0.000 1.205 37 R HN 0.916 nan 8.270 nan 0.000 0.450 38 G N 0.474 109.324 108.800 0.084 0.000 2.321 38 G HA2 0.240 4.204 3.960 0.006 0.000 0.296 38 G HA3 0.240 4.204 3.960 0.006 0.000 0.296 38 G C -1.747 173.184 174.900 0.051 0.000 1.287 38 G CA -0.727 44.414 45.100 0.067 0.000 0.846 38 G HN 0.286 nan 8.290 nan 0.000 0.508 39 V N 0.907 120.847 119.914 0.043 0.000 2.406 39 V HA 0.443 4.567 4.120 0.006 0.000 0.272 39 V C 0.377 176.497 176.094 0.043 0.000 1.043 39 V CA -0.533 61.791 62.300 0.040 0.000 0.915 39 V CB 1.148 32.991 31.823 0.033 0.000 0.988 39 V HN 0.715 nan 8.190 nan 0.000 0.466 40 L N 7.128 128.383 121.223 0.053 0.000 2.418 40 L HA 0.304 4.647 4.340 0.006 0.000 0.274 40 L C 1.008 177.927 176.870 0.081 0.000 1.135 40 L CA 0.795 55.679 54.840 0.074 0.000 0.870 40 L CB 0.365 42.478 42.059 0.089 0.000 1.154 40 L HN 0.523 nan 8.230 nan 0.000 0.462 41 K N 2.246 122.691 120.400 0.074 0.000 2.399 41 K HA 0.329 4.653 4.320 0.006 0.000 0.196 41 K C 0.181 176.803 176.600 0.036 0.000 1.117 41 K CA 0.246 56.561 56.287 0.047 0.000 0.965 41 K CB 0.542 33.055 32.500 0.022 0.000 0.983 41 K HN 0.579 nan 8.250 nan 0.000 0.531 42 S N -0.324 115.416 115.700 0.066 0.000 2.587 42 S HA 0.664 5.137 4.470 0.006 0.000 0.269 42 S C -1.988 172.679 174.600 0.111 0.000 1.154 42 S CA -0.836 57.354 58.200 -0.017 0.000 0.824 42 S CB 0.772 63.934 63.200 -0.062 0.000 1.118 42 S HN 0.150 nan 8.310 nan 0.000 0.462 43 F N 0.591 120.533 119.950 -0.013 0.000 2.769 43 F HA 0.731 5.261 4.527 0.004 0.000 0.313 43 F C -1.344 174.443 175.800 -0.022 0.000 1.146 43 F CA -0.924 57.068 58.000 -0.014 0.000 0.934 43 F CB 0.221 39.214 39.000 -0.012 0.000 1.283 43 F HN 0.602 nan 8.300 nan 0.000 0.443 44 D N 1.518 122.044 120.400 0.209 0.000 2.654 44 D HA 0.425 5.068 4.640 0.006 0.000 0.255 44 D C 1.073 177.431 176.300 0.098 0.000 1.101 44 D CA -0.470 53.568 54.000 0.064 0.000 1.116 44 D CB 0.662 41.458 40.800 -0.007 0.000 1.348 44 D HN 0.885 nan 8.370 nan 0.000 0.609 45 L N -2.054 119.093 121.223 -0.127 0.000 2.265 45 L HA -0.010 4.333 4.340 0.006 0.000 0.215 45 L C 1.224 177.996 176.870 -0.163 0.000 1.117 45 L CA 1.057 55.802 54.840 -0.158 0.000 0.782 45 L CB -0.809 41.100 42.059 -0.249 0.000 0.914 45 L HN 0.329 nan 8.230 nan 0.000 0.441 46 H N 0.461 119.570 119.070 0.065 0.000 2.551 46 H HA 0.180 4.739 4.556 0.005 0.000 0.266 46 H C 1.224 176.578 175.328 0.043 0.000 0.977 46 H CA 0.707 56.780 56.048 0.042 0.000 1.163 46 H CB 0.163 29.943 29.762 0.030 0.000 1.381 46 H HN 0.415 nan 8.280 nan 0.000 0.581 47 M N 0.014 119.694 119.600 0.133 0.000 2.976 47 M HA -0.189 4.294 4.480 0.006 0.000 0.209 47 M C -0.661 175.703 176.300 0.105 0.000 0.579 47 M CA 0.097 55.456 55.300 0.099 0.000 0.783 47 M CB -1.034 31.591 32.600 0.042 0.000 2.807 47 M HN 0.174 nan 8.290 nan 0.000 0.362 48 N N 2.101 120.883 118.700 0.137 0.000 2.492 48 N HA 0.633 5.376 4.740 0.006 0.000 0.260 48 N C -0.371 175.203 175.510 0.105 0.000 1.215 48 N CA 0.339 53.445 53.050 0.095 0.000 0.923 48 N CB 0.772 39.319 38.487 0.099 0.000 1.092 48 N HN 0.401 nan 8.380 nan 0.000 0.448 49 L N -1.846 119.412 121.223 0.059 0.000 2.540 49 L HA 0.676 5.020 4.340 0.006 0.000 0.256 49 L C -1.029 175.853 176.870 0.019 0.000 1.001 49 L CA -1.062 53.826 54.840 0.080 0.000 0.843 49 L CB 1.153 43.274 42.059 0.104 0.000 1.436 49 L HN 0.092 nan 8.230 nan 0.000 0.410 50 V N 2.052 121.986 119.914 0.033 0.000 2.555 50 V HA 0.658 4.782 4.120 0.006 0.000 0.302 50 V C -0.194 175.904 176.094 0.008 0.000 1.038 50 V CA -0.404 61.896 62.300 0.000 0.000 0.887 50 V CB 1.627 33.451 31.823 0.001 0.000 0.991 50 V HN 0.689 nan 8.190 nan 0.000 0.434 51 L N 3.589 124.803 121.223 -0.017 0.000 2.354 51 L HA 0.653 4.996 4.340 0.006 0.000 0.269 51 L C -0.659 176.214 176.870 0.006 0.000 1.005 51 L CA -0.734 54.107 54.840 0.001 0.000 0.819 51 L CB 2.331 44.386 42.059 -0.007 0.000 1.311 51 L HN 0.536 nan 8.230 nan 0.000 0.423 52 N N 0.412 119.123 118.700 0.020 0.000 2.384 52 N HA 0.278 5.021 4.740 0.006 0.000 0.301 52 N C -0.863 174.665 175.510 0.029 0.000 1.133 52 N CA -0.382 52.680 53.050 0.020 0.000 0.853 52 N CB 1.183 39.681 38.487 0.019 0.000 1.241 52 N HN 0.505 nan 8.380 nan 0.000 0.502 53 D N -0.847 119.570 120.400 0.029 0.000 2.686 53 D HA -0.199 4.444 4.640 0.006 0.000 0.235 53 D C -0.562 175.769 176.300 0.052 0.000 1.160 53 D CA 0.596 54.618 54.000 0.035 0.000 0.645 53 D CB -0.958 39.860 40.800 0.030 0.000 1.039 53 D HN 0.572 nan 8.370 nan 0.000 0.423 54 A N 0.566 123.425 122.820 0.064 0.000 2.351 54 A HA 0.452 4.776 4.320 0.006 0.000 0.257 54 A C 0.569 178.237 177.584 0.140 0.000 1.087 54 A CA -0.001 52.103 52.037 0.111 0.000 0.798 54 A CB 0.938 20.004 19.000 0.109 0.000 1.033 54 A HN 0.202 nan 8.150 nan 0.000 0.488 55 E N 0.322 120.625 120.200 0.173 0.000 2.317 55 E HA 0.395 4.748 4.350 0.006 0.000 0.270 55 E C -1.221 175.405 176.600 0.042 0.000 0.885 55 E CA -0.623 55.837 56.400 0.101 0.000 0.760 55 E CB 2.360 32.084 29.700 0.041 0.000 1.227 55 E HN 0.733 nan 8.360 nan 0.000 0.434 56 E N 2.675 122.803 120.200 -0.121 0.000 2.151 56 E HA 0.360 4.713 4.350 0.006 0.000 0.275 56 E C -1.311 175.107 176.600 -0.303 0.000 0.936 56 E CA -0.598 55.501 56.400 -0.502 0.000 0.777 56 E CB 0.807 30.201 29.700 -0.510 0.000 1.108 56 E HN 0.246 nan 8.360 nan 0.000 0.401 57 L N 2.960 123.993 121.223 -0.317 0.000 2.313 57 L HA 0.529 4.872 4.340 0.006 0.000 0.268 57 L C -0.261 176.512 176.870 -0.163 0.000 1.010 57 L CA -0.558 54.175 54.840 -0.177 0.000 0.814 57 L CB 1.611 43.600 42.059 -0.117 0.000 1.304 57 L HN 0.473 nan 8.230 nan 0.000 0.441 58 E N 1.480 121.619 120.200 -0.102 0.000 2.466 58 E HA 0.198 4.551 4.350 0.006 0.000 0.308 58 E C -1.558 175.012 176.600 -0.050 0.000 0.933 58 E CA -0.190 56.163 56.400 -0.079 0.000 0.800 58 E CB 0.781 30.436 29.700 -0.075 0.000 1.434 58 E HN 0.628 nan 8.360 nan 0.000 0.389 59 D N 2.844 123.220 120.400 -0.039 0.000 2.947 59 D HA -0.179 4.464 4.640 0.006 0.000 0.224 59 D C 0.838 177.126 176.300 -0.021 0.000 1.132 59 D CA 1.845 55.830 54.000 -0.024 0.000 0.801 59 D CB -1.339 39.449 40.800 -0.021 0.000 1.097 59 D HN 0.877 nan 8.370 nan 0.000 0.431 60 G N -1.225 107.560 108.800 -0.024 0.000 2.320 60 G HA2 -0.332 3.631 3.960 0.006 0.000 0.242 60 G HA3 -0.332 3.631 3.960 0.006 0.000 0.242 60 G C 0.102 174.989 174.900 -0.023 0.000 1.033 60 G CA 0.420 45.509 45.100 -0.018 0.000 0.620 60 G HN 0.399 nan 8.290 nan 0.000 0.517 61 E N 0.479 120.662 120.200 -0.028 0.000 2.366 61 E HA 0.454 4.807 4.350 0.006 0.000 0.266 61 E C 0.173 176.749 176.600 -0.041 0.000 1.051 61 E CA -0.437 55.946 56.400 -0.028 0.000 0.884 61 E CB 2.027 31.711 29.700 -0.026 0.000 1.006 61 E HN 0.183 nan 8.360 nan 0.000 0.417 62 V N 3.489 123.383 119.914 -0.034 0.000 2.372 62 V HA -0.018 4.105 4.120 0.006 0.000 0.261 62 V C 1.685 177.755 176.094 -0.041 0.000 1.055 62 V CA 0.254 62.529 62.300 -0.041 0.000 0.930 62 V CB 0.436 32.245 31.823 -0.023 0.000 1.031 62 V HN 0.845 nan 8.190 nan 0.000 0.479 63 T N 3.520 118.038 114.554 -0.060 0.000 2.770 63 T HA -0.002 4.351 4.350 0.006 0.000 0.263 63 T C 0.727 175.407 174.700 -0.033 0.000 1.039 63 T CA 0.569 62.639 62.100 -0.050 0.000 1.142 63 T CB 0.111 68.938 68.868 -0.068 0.000 0.868 63 T HN 0.698 nan 8.240 nan 0.000 0.435 64 R N -0.457 120.023 120.500 -0.034 0.000 2.710 64 R HA 0.657 5.001 4.340 0.006 0.000 0.270 64 R C -1.436 174.874 176.300 0.017 0.000 1.021 64 R CA -1.211 54.886 56.100 -0.004 0.000 0.889 64 R CB 1.612 31.916 30.300 0.007 0.000 1.243 64 R HN 0.122 nan 8.270 nan 0.000 0.464 65 R N 1.996 122.515 120.500 0.031 0.000 2.338 65 R HA 0.378 4.722 4.340 0.006 0.000 0.317 65 R C -0.232 176.105 176.300 0.062 0.000 0.968 65 R CA -0.517 55.611 56.100 0.047 0.000 0.849 65 R CB 1.098 31.418 30.300 0.033 0.000 1.128 65 R HN 0.821 nan 8.270 nan 0.000 0.448 66 L N 3.821 125.098 121.223 0.089 0.000 2.664 66 L HA 0.316 4.659 4.340 0.006 0.000 0.233 66 L C 1.361 178.262 176.870 0.051 0.000 1.113 66 L CA 0.380 55.269 54.840 0.081 0.000 0.896 66 L CB 0.358 42.492 42.059 0.124 0.000 1.163 66 L HN 1.127 nan 8.230 nan 0.000 0.497 67 G N 0.847 109.676 108.800 0.048 0.000 2.596 67 G HA2 -0.328 3.636 3.960 0.006 0.000 0.304 67 G HA3 -0.328 3.636 3.960 0.006 0.000 0.304 67 G C 0.212 175.126 174.900 0.023 0.000 1.189 67 G CA 0.291 45.410 45.100 0.032 0.000 0.986 67 G HN 0.179 nan 8.290 nan 0.000 0.548 68 T N 0.716 115.276 114.554 0.011 0.000 2.884 68 T HA 0.516 4.869 4.350 0.006 0.000 0.298 68 T C -0.218 174.472 174.700 -0.017 0.000 0.998 68 T CA 0.625 62.724 62.100 -0.002 0.000 1.124 68 T CB 1.593 70.459 68.868 -0.003 0.000 0.931 68 T HN 1.558 nan 8.240 nan 0.000 0.531 69 V N 4.383 124.272 119.914 -0.042 0.000 2.969 69 V HA 0.631 4.754 4.120 0.006 0.000 0.304 69 V C -1.750 174.283 176.094 -0.102 0.000 1.192 69 V CA -1.037 61.212 62.300 -0.085 0.000 0.962 69 V CB 2.154 33.887 31.823 -0.150 0.000 1.045 69 V HN 0.731 nan 8.190 nan 0.000 0.428 70 L N 7.451 128.616 121.223 -0.097 0.000 2.280 70 L HA 0.693 5.037 4.340 0.006 0.000 0.287 70 L C -0.744 176.055 176.870 -0.119 0.000 1.023 70 L CA 0.220 55.011 54.840 -0.081 0.000 0.819 70 L CB 1.104 43.135 42.059 -0.047 0.000 1.212 70 L HN 0.603 nan 8.230 nan 0.000 0.420 71 I N 5.187 125.681 120.570 -0.128 0.000 2.377 71 I HA 0.439 4.613 4.170 0.006 0.000 0.293 71 I C 0.182 176.259 176.117 -0.067 0.000 0.987 71 I CA -0.785 60.426 61.300 -0.149 0.000 1.185 71 I CB 1.294 39.163 38.000 -0.218 0.000 1.341 71 I HN 0.529 nan 8.210 nan 0.000 0.455 72 R N 3.645 124.113 120.500 -0.052 0.000 2.389 72 R HA 0.186 4.529 4.340 0.006 0.000 0.295 72 R C 1.284 177.581 176.300 -0.004 0.000 1.075 72 R CA -0.049 56.041 56.100 -0.018 0.000 1.005 72 R CB 0.943 31.231 30.300 -0.020 0.000 0.987 72 R HN 0.918 nan 8.270 nan 0.000 0.452 73 G N 1.977 110.792 108.800 0.026 0.000 2.442 73 G HA2 -0.335 3.628 3.960 0.006 0.000 0.219 73 G HA3 -0.335 3.628 3.960 0.006 0.000 0.219 73 G C 0.993 175.908 174.900 0.025 0.000 1.141 73 G CA 0.930 46.053 45.100 0.038 0.000 0.763 73 G HN 0.711 nan 8.290 nan 0.000 0.554 74 D N 0.516 120.927 120.400 0.018 0.000 2.311 74 D HA -0.082 4.562 4.640 0.006 0.000 0.212 74 D C 1.883 178.187 176.300 0.007 0.000 0.972 74 D CA 0.834 54.841 54.000 0.011 0.000 0.887 74 D CB -0.103 40.696 40.800 -0.001 0.000 0.915 74 D HN 0.262 nan 8.370 nan 0.000 0.497 75 N N -0.326 118.375 118.700 0.002 0.000 2.336 75 N HA 0.069 4.813 4.740 0.006 0.000 0.189 75 N C 0.040 175.548 175.510 -0.004 0.000 1.113 75 N CA 0.025 53.076 53.050 0.002 0.000 0.858 75 N CB 0.827 39.316 38.487 0.003 0.000 0.970 75 N HN 0.318 nan 8.380 nan 0.000 0.471 76 I N 0.994 121.560 120.570 -0.006 0.000 2.441 76 I HA 0.026 4.199 4.170 0.006 0.000 0.287 76 I C 1.385 177.492 176.117 -0.016 0.000 1.049 76 I CA -0.284 61.003 61.300 -0.021 0.000 1.381 76 I CB 1.642 39.633 38.000 -0.015 0.000 1.409 76 I HN -0.237 nan 8.210 nan 0.000 0.523 77 V N 6.418 126.300 119.914 -0.054 0.000 2.403 77 V HA -0.005 4.118 4.120 0.006 0.000 0.239 77 V C -0.221 175.925 176.094 0.086 0.000 1.041 77 V CA 0.846 63.144 62.300 -0.003 0.000 1.051 77 V CB -0.181 31.619 31.823 -0.038 0.000 0.704 77 V HN 0.775 nan 8.190 nan 0.000 0.472 78 Y N -2.126 118.180 120.300 0.010 0.000 2.638 78 Y HA 0.782 5.335 4.550 0.005 0.000 0.335 78 Y C -1.244 174.656 175.900 -0.000 0.000 1.155 78 Y CA -2.233 55.867 58.100 -0.000 0.000 1.046 78 Y CB 1.140 39.599 38.460 -0.001 0.000 1.303 78 Y HN -0.039 nan 8.280 nan 0.000 0.460 79 I N 2.352 123.085 120.570 0.272 0.000 2.447 79 I HA 0.355 4.528 4.170 0.006 0.000 0.287 79 I C -0.658 175.571 176.117 0.186 0.000 1.023 79 I CA -0.861 60.535 61.300 0.160 0.000 1.083 79 I CB 2.184 40.201 38.000 0.029 0.000 1.245 79 I HN 0.726 nan 8.210 nan 0.000 0.434 80 S N 7.867 123.685 115.700 0.197 0.000 2.434 80 S HA 0.481 4.954 4.470 0.006 0.000 0.318 80 S C -2.229 172.407 174.600 0.060 0.000 1.062 80 S CA -1.401 56.869 58.200 0.117 0.000 1.116 80 S CB 0.482 63.767 63.200 0.142 0.000 0.977 80 S HN 0.259 nan 8.310 nan 0.000 0.480 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P CA 0.000 63.105 63.100 0.009 0.000 0.800 81 P CB 0.000 31.695 31.700 -0.008 0.000 0.726