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 2ptu_1_B DATA FIRST_RESID 4 DATA SEQUENCE PDSSEEVVGV SGKPVQLRPS NIQTKDVSVQ WKKTEQGSHR KIEILNWYND DATA SEQUENCE GPSWSNVSFS DIYGFDYGDF ALSIKSAKLQ DSGHYLLEIT NTGGKVCNKN DATA SEQUENCE FQLLILD 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.286 177.300 -0.024 0.000 1.155 4 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 4 P CB 0.000 31.688 31.700 -0.019 0.000 0.726 5 D N 1.197 121.582 120.400 -0.025 0.000 2.360 5 D HA 0.462 5.102 4.640 -0.000 0.000 0.242 5 D C 0.423 176.696 176.300 -0.045 0.000 1.184 5 D CA 0.319 54.300 54.000 -0.033 0.000 0.930 5 D CB 1.553 42.339 40.800 -0.023 0.000 1.161 5 D HN 0.451 nan 8.370 nan 0.000 0.447 6 S N -1.134 114.523 115.700 -0.071 0.000 2.588 6 S HA 0.601 5.071 4.470 -0.000 0.000 0.269 6 S C -1.297 173.223 174.600 -0.133 0.000 1.157 6 S CA -0.890 57.253 58.200 -0.095 0.000 0.824 6 S CB 1.612 64.747 63.200 -0.108 0.000 1.126 6 S HN 0.218 nan 8.310 nan 0.000 0.464 7 S N 0.897 116.526 115.700 -0.119 0.000 2.605 7 S HA 0.537 5.007 4.470 -0.000 0.000 0.308 7 S C -1.320 173.207 174.600 -0.122 0.000 1.113 7 S CA -0.755 57.368 58.200 -0.129 0.000 1.049 7 S CB 1.223 64.394 63.200 -0.047 0.000 1.001 7 S HN 0.710 nan 8.310 nan 0.000 0.480 8 E N 1.951 122.037 120.200 -0.189 0.000 2.176 8 E HA 0.284 4.634 4.350 -0.000 0.000 0.267 8 E C -0.738 175.927 176.600 0.109 0.000 0.893 8 E CA -0.670 55.706 56.400 -0.041 0.000 0.761 8 E CB 1.602 31.288 29.700 -0.023 0.000 1.133 8 E HN 0.538 nan 8.360 nan 0.000 0.409 9 E N 1.720 121.988 120.200 0.113 0.000 2.277 9 E HA 0.427 4.777 4.350 -0.000 0.000 0.274 9 E C -0.688 176.004 176.600 0.153 0.000 1.022 9 E CA -0.619 55.866 56.400 0.143 0.000 0.853 9 E CB 2.062 31.819 29.700 0.094 0.000 1.086 9 E HN 0.110 nan 8.360 nan 0.000 0.397 10 V N 2.293 122.300 119.914 0.155 0.000 2.841 10 V HA 0.304 4.424 4.120 -0.000 0.000 0.310 10 V C -0.480 175.656 176.094 0.070 0.000 1.090 10 V CA -0.878 61.489 62.300 0.110 0.000 0.930 10 V CB 2.209 34.095 31.823 0.105 0.000 1.014 10 V HN 0.395 nan 8.190 nan 0.000 0.425 11 V N 2.818 122.758 119.914 0.043 0.000 2.448 11 V HA 0.913 5.033 4.120 -0.000 0.000 0.295 11 V C 0.522 176.621 176.094 0.007 0.000 1.025 11 V CA 0.045 62.362 62.300 0.028 0.000 0.859 11 V CB 1.643 33.482 31.823 0.027 0.000 0.988 11 V HN 1.047 nan 8.190 nan 0.000 0.431 12 G N 2.902 111.702 108.800 -0.001 0.000 2.714 12 G HA2 0.726 4.686 3.960 -0.000 0.000 0.292 12 G HA3 0.726 4.686 3.960 -0.000 0.000 0.292 12 G C -1.623 173.268 174.900 -0.015 0.000 1.308 12 G CA -0.660 44.428 45.100 -0.019 0.000 0.964 12 G HN 0.534 nan 8.290 nan 0.000 0.484 13 V N 0.568 120.468 119.914 -0.024 0.000 2.531 13 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 13 V C 0.653 176.729 176.094 -0.029 0.000 1.034 13 V CA -0.890 61.398 62.300 -0.020 0.000 0.865 13 V CB 1.336 33.147 31.823 -0.019 0.000 0.995 13 V HN 0.983 nan 8.190 nan 0.000 0.424 14 S N 3.987 119.673 115.700 -0.024 0.000 2.563 14 S HA 0.351 4.821 4.470 -0.000 0.000 0.294 14 S C 1.355 175.934 174.600 -0.035 0.000 1.279 14 S CA 1.112 59.294 58.200 -0.030 0.000 1.069 14 S CB 0.096 63.283 63.200 -0.022 0.000 0.828 14 S HN 2.364 nan 8.310 nan 0.000 0.497 15 G N 3.423 112.195 108.800 -0.046 0.000 2.176 15 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.253 15 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.253 15 G C -0.107 174.762 174.900 -0.052 0.000 0.979 15 G CA 0.305 45.376 45.100 -0.048 0.000 0.641 15 G HN 0.765 nan 8.290 nan 0.000 0.530 16 K N 0.519 120.884 120.400 -0.057 0.000 2.426 16 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 16 K C -2.816 173.740 176.600 -0.073 0.000 0.941 16 K CA -1.917 54.336 56.287 -0.057 0.000 0.808 16 K CB 3.033 35.506 32.500 -0.045 0.000 1.265 16 K HN 0.012 nan 8.250 nan 0.000 0.432 17 P HA 0.059 nan 4.420 nan 0.000 0.268 17 P C -0.485 176.761 177.300 -0.089 0.000 1.205 17 P CA -0.205 62.841 63.100 -0.090 0.000 0.771 17 P CB 0.938 32.591 31.700 -0.079 0.000 0.858 18 V N 2.693 122.539 119.914 -0.113 0.000 3.040 18 V HA 0.472 4.592 4.120 -0.000 0.000 0.312 18 V C -1.007 174.997 176.094 -0.151 0.000 1.115 18 V CA -0.688 61.543 62.300 -0.115 0.000 0.998 18 V CB 2.283 34.037 31.823 -0.114 0.000 1.042 18 V HN 0.612 nan 8.190 nan 0.000 0.433 19 Q N 3.284 122.995 119.800 -0.148 0.000 2.397 19 Q HA 0.637 4.977 4.340 -0.000 0.000 0.275 19 Q C -2.110 173.755 176.000 -0.224 0.000 1.090 19 Q CA -0.798 54.900 55.803 -0.176 0.000 0.809 19 Q CB 2.256 30.930 28.738 -0.107 0.000 1.362 19 Q HN 0.790 nan 8.270 nan 0.000 0.431 20 L N 3.511 124.522 121.223 -0.353 0.000 2.345 20 L HA 0.582 4.922 4.340 -0.000 0.000 0.274 20 L C -0.403 176.275 176.870 -0.319 0.000 0.999 20 L CA -0.481 54.039 54.840 -0.532 0.000 0.849 20 L CB 1.558 43.016 42.059 -1.001 0.000 1.220 20 L HN 0.438 nan 8.230 nan 0.000 0.422 21 R N 5.392 125.871 120.500 -0.036 0.000 2.272 21 R HA 0.442 4.782 4.340 -0.000 0.000 0.323 21 R C -2.490 174.020 176.300 0.351 0.000 1.002 21 R CA -1.465 54.721 56.100 0.142 0.000 0.900 21 R CB 1.466 31.820 30.300 0.090 0.000 1.151 21 R HN 0.266 nan 8.270 nan 0.000 0.507 22 P HA 0.075 nan 4.420 nan 0.000 0.272 22 P C -1.034 176.394 177.300 0.213 0.000 1.223 22 P CA -0.149 63.219 63.100 0.446 0.000 0.784 22 P CB 1.428 33.373 31.700 0.409 0.000 0.923 23 S N -0.092 115.691 115.700 0.140 0.000 2.599 23 S HA 0.481 4.950 4.470 -0.000 0.000 0.287 23 S C -0.513 174.103 174.600 0.027 0.000 1.105 23 S CA -0.804 57.435 58.200 0.065 0.000 0.899 23 S CB 0.629 63.865 63.200 0.060 0.000 1.100 23 S HN 0.426 nan 8.310 nan 0.000 0.482 24 N N 0.464 119.163 118.700 -0.001 0.000 2.641 24 N HA -0.141 4.599 4.740 -0.000 0.000 0.267 24 N C -0.616 174.877 175.510 -0.028 0.000 1.087 24 N CA 1.415 54.454 53.050 -0.018 0.000 0.731 24 N CB -1.753 36.727 38.487 -0.012 0.000 0.886 24 N HN 0.949 nan 8.380 nan 0.000 0.547 25 I N -3.512 117.024 120.570 -0.057 0.000 2.865 25 I HA 0.444 4.614 4.170 -0.000 0.000 0.302 25 I C 0.116 176.150 176.117 -0.138 0.000 1.140 25 I CA -1.135 60.117 61.300 -0.079 0.000 1.021 25 I CB 2.158 40.115 38.000 -0.071 0.000 1.233 25 I HN -0.008 nan 8.210 nan 0.000 0.427 26 Q N 2.223 121.954 119.800 -0.114 0.000 2.288 26 Q HA 0.277 4.617 4.340 -0.000 0.000 0.258 26 Q C 0.340 176.203 176.000 -0.228 0.000 0.957 26 Q CA 0.145 55.869 55.803 -0.131 0.000 0.919 26 Q CB 1.119 29.816 28.738 -0.068 0.000 1.185 26 Q HN 0.914 nan 8.270 nan 0.000 0.408 27 T N 0.283 114.652 114.554 -0.307 0.000 3.044 27 T HA 0.296 4.646 4.350 -0.000 0.000 0.260 27 T C -0.027 174.605 174.700 -0.112 0.000 1.019 27 T CA -0.361 61.477 62.100 -0.438 0.000 0.921 27 T CB 0.438 68.865 68.868 -0.736 0.000 1.053 27 T HN 0.258 nan 8.240 nan 0.000 0.533 28 K N 1.875 122.214 120.400 -0.102 0.000 2.323 28 K HA 0.363 4.683 4.320 -0.000 0.000 0.259 28 K C -0.873 175.670 176.600 -0.096 0.000 0.947 28 K CA -0.337 55.895 56.287 -0.092 0.000 0.819 28 K CB 1.609 34.065 32.500 -0.072 0.000 1.109 28 K HN 0.098 nan 8.250 nan 0.000 0.429 29 D N 0.073 120.397 120.400 -0.126 0.000 2.775 29 D HA -0.164 4.476 4.640 -0.000 0.000 0.235 29 D C -0.423 175.795 176.300 -0.136 0.000 1.120 29 D CA 1.110 55.037 54.000 -0.121 0.000 0.708 29 D CB -0.660 40.093 40.800 -0.079 0.000 1.084 29 D HN 0.356 nan 8.370 nan 0.000 0.434 30 V N -3.969 115.830 119.914 -0.192 0.000 3.126 30 V HA 0.892 5.011 4.120 -0.000 0.000 0.314 30 V C 0.121 176.014 176.094 -0.336 0.000 1.138 30 V CA -0.438 61.748 62.300 -0.189 0.000 1.034 30 V CB 2.277 34.057 31.823 -0.072 0.000 1.075 30 V HN 0.050 nan 8.190 nan 0.000 0.442 31 S N 0.425 115.912 115.700 -0.355 0.000 2.472 31 S HA 0.825 5.294 4.470 -0.000 0.000 0.303 31 S C -0.895 173.417 174.600 -0.480 0.000 1.099 31 S CA -0.449 57.382 58.200 -0.617 0.000 1.077 31 S CB 1.317 64.096 63.200 -0.702 0.000 1.031 31 S HN 1.136 nan 8.310 nan 0.000 0.487 32 V N 4.841 124.449 119.914 -0.510 0.000 2.531 32 V HA 0.541 4.661 4.120 -0.000 0.000 0.301 32 V C -0.740 175.240 176.094 -0.190 0.000 1.034 32 V CA -0.718 61.377 62.300 -0.342 0.000 0.865 32 V CB 1.517 33.064 31.823 -0.460 0.000 0.995 32 V HN 0.908 nan 8.190 nan 0.000 0.424 33 Q N 2.947 122.654 119.800 -0.155 0.000 2.321 33 Q HA 0.473 4.813 4.340 -0.000 0.000 0.270 33 Q C -1.707 174.212 176.000 -0.134 0.000 1.032 33 Q CA -0.358 55.415 55.803 -0.050 0.000 0.784 33 Q CB 2.920 31.681 28.738 0.039 0.000 1.264 33 Q HN 0.755 nan 8.270 nan 0.000 0.448 34 W N 2.353 123.622 121.300 -0.052 0.000 2.429 34 W HA 0.460 5.120 4.660 -0.000 0.000 0.314 34 W C -0.187 176.326 176.519 -0.010 0.000 1.062 34 W CA -0.289 57.048 57.345 -0.013 0.000 1.211 34 W CB 1.414 30.840 29.460 -0.056 0.000 1.305 34 W HN 0.323 nan 8.180 nan 0.000 0.476 35 K N 2.454 123.035 120.400 0.300 0.000 2.435 35 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 35 K C -1.046 175.585 176.600 0.052 0.000 0.954 35 K CA -1.211 55.160 56.287 0.139 0.000 0.820 35 K CB 2.486 35.022 32.500 0.060 0.000 1.292 35 K HN 0.154 nan 8.250 nan 0.000 0.436 36 K N 1.211 121.548 120.400 -0.105 0.000 2.323 36 K HA 0.285 4.605 4.320 -0.000 0.000 0.259 36 K C -1.033 175.458 176.600 -0.181 0.000 0.947 36 K CA -0.448 55.629 56.287 -0.349 0.000 0.819 36 K CB 1.654 33.832 32.500 -0.536 0.000 1.109 36 K HN 0.545 nan 8.250 nan 0.000 0.429 37 T N 4.209 118.667 114.554 -0.161 0.000 2.769 37 T HA 0.032 4.382 4.350 -0.000 0.000 0.293 37 T C -0.309 174.353 174.700 -0.064 0.000 0.931 37 T CA -0.129 61.950 62.100 -0.035 0.000 1.139 37 T CB 0.290 69.213 68.868 0.093 0.000 0.881 37 T HN 0.388 nan 8.240 nan 0.000 0.532 38 E N 3.769 123.947 120.200 -0.037 0.000 2.415 38 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 38 E C 0.576 177.156 176.600 -0.034 0.000 0.995 38 E CA 0.062 56.443 56.400 -0.031 0.000 0.915 38 E CB 0.548 30.247 29.700 -0.001 0.000 0.951 38 E HN 0.581 nan 8.360 nan 0.000 0.449 39 Q N 0.155 119.939 119.800 -0.027 0.000 2.349 39 Q HA 0.123 4.463 4.340 -0.000 0.000 0.287 39 Q C 0.896 176.877 176.000 -0.031 0.000 1.044 39 Q CA 0.902 56.690 55.803 -0.024 0.000 0.918 39 Q CB 0.481 29.218 28.738 -0.003 0.000 1.242 39 Q HN 0.880 nan 8.270 nan 0.000 0.405 40 G N 1.492 110.262 108.800 -0.050 0.000 2.179 40 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.257 40 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.257 40 G C 0.001 174.865 174.900 -0.059 0.000 1.010 40 G CA 0.548 45.619 45.100 -0.048 0.000 0.736 40 G HN 0.883 nan 8.290 nan 0.000 0.513 41 S N -2.557 113.077 115.700 -0.111 0.000 2.636 41 S HA 0.652 5.122 4.470 -0.000 0.000 0.268 41 S C 0.098 174.574 174.600 -0.206 0.000 1.159 41 S CA -0.143 58.003 58.200 -0.089 0.000 0.815 41 S CB 1.012 64.210 63.200 -0.003 0.000 1.130 41 S HN 0.287 nan 8.310 nan 0.000 0.471 42 H N 0.074 119.163 119.070 0.032 0.000 2.652 42 H HA 0.323 4.879 4.556 -0.000 0.000 0.274 42 H C 0.736 176.087 175.328 0.039 0.000 1.021 42 H CA -0.292 55.781 56.048 0.040 0.000 1.187 42 H CB 0.338 30.121 29.762 0.035 0.000 1.505 42 H HN 0.408 nan 8.280 nan 0.000 0.530 43 R N 2.385 122.952 120.500 0.112 0.000 2.421 43 R HA 0.033 4.373 4.340 -0.000 0.000 0.305 43 R C -0.614 175.719 176.300 0.056 0.000 1.039 43 R CA 0.093 56.239 56.100 0.076 0.000 1.003 43 R CB 0.387 30.721 30.300 0.055 0.000 0.959 43 R HN 0.062 nan 8.270 nan 0.000 0.427 44 K N 4.886 125.319 120.400 0.055 0.000 2.234 44 K HA 0.288 4.608 4.320 -0.000 0.000 0.277 44 K C -0.113 176.513 176.600 0.043 0.000 1.038 44 K CA -0.359 55.951 56.287 0.039 0.000 0.888 44 K CB 1.321 33.847 32.500 0.043 0.000 1.091 44 K HN 0.530 nan 8.250 nan 0.000 0.467 45 I N 2.655 123.250 120.570 0.042 0.000 2.396 45 I HA 0.089 4.259 4.170 -0.000 0.000 0.292 45 I C -0.057 176.121 176.117 0.100 0.000 0.999 45 I CA -0.386 60.963 61.300 0.083 0.000 1.310 45 I CB 1.103 39.170 38.000 0.111 0.000 1.404 45 I HN 0.592 nan 8.210 nan 0.000 0.496 46 E N 6.028 126.310 120.200 0.137 0.000 2.283 46 E HA 0.258 4.608 4.350 -0.000 0.000 0.278 46 E C 0.312 177.072 176.600 0.266 0.000 1.027 46 E CA -0.148 56.342 56.400 0.150 0.000 0.843 46 E CB 2.005 31.768 29.700 0.104 0.000 1.062 46 E HN 0.550 nan 8.360 nan 0.000 0.401 47 I N 2.190 122.887 120.570 0.211 0.000 3.136 47 I HA 0.109 4.279 4.170 -0.000 0.000 0.262 47 I C -0.057 176.226 176.117 0.277 0.000 1.132 47 I CA 0.147 61.577 61.300 0.216 0.000 1.450 47 I CB 0.576 38.471 38.000 -0.175 0.000 1.315 47 I HN 0.312 nan 8.210 nan 0.000 0.460 48 L N 1.384 122.656 121.223 0.082 0.000 2.482 48 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 48 L C -1.928 174.874 176.870 -0.114 0.000 0.957 48 L CA -0.334 54.397 54.840 -0.183 0.000 0.836 48 L CB 1.983 43.658 42.059 -0.639 0.000 1.324 48 L HN 0.117 nan 8.230 nan 0.000 0.406 49 N N 4.081 122.713 118.700 -0.112 0.000 2.284 49 N HA 0.368 5.108 4.740 -0.000 0.000 0.300 49 N C -1.782 173.777 175.510 0.082 0.000 1.047 49 N CA -0.315 52.780 53.050 0.074 0.000 0.821 49 N CB 2.341 40.929 38.487 0.168 0.000 1.337 49 N HN 0.591 nan 8.380 nan 0.000 0.482 50 W N 3.974 125.211 121.300 -0.106 0.000 2.453 50 W HA 0.364 5.024 4.660 -0.000 0.000 0.310 50 W C -1.342 175.054 176.519 -0.205 0.000 1.000 50 W CA -0.734 56.516 57.345 -0.159 0.000 1.367 50 W CB -0.195 29.096 29.460 -0.281 0.000 1.269 50 W HN 0.570 nan 8.180 nan 0.000 0.418 51 Y N 2.147 122.596 120.300 0.249 0.000 2.518 51 Y HA 0.157 4.707 4.550 -0.000 0.000 0.150 51 Y C 2.112 178.094 175.900 0.137 0.000 1.318 51 Y CA 0.597 58.759 58.100 0.103 0.000 1.605 51 Y CB -0.018 38.470 38.460 0.047 0.000 1.099 51 Y HN 0.305 nan 8.280 nan 0.000 0.380 52 N N -0.415 118.456 118.700 0.285 0.000 2.280 52 N HA -0.016 4.724 4.740 -0.000 0.000 0.192 52 N C -0.642 174.966 175.510 0.163 0.000 1.109 52 N CA 0.699 53.855 53.050 0.176 0.000 0.855 52 N CB 0.077 38.638 38.487 0.123 0.000 0.974 52 N HN 0.414 nan 8.380 nan 0.000 0.482 53 D N 0.317 120.828 120.400 0.185 0.000 2.623 53 D HA 0.274 4.914 4.640 -0.000 0.000 0.252 53 D C 0.596 176.946 176.300 0.083 0.000 1.294 53 D CA 0.257 54.325 54.000 0.113 0.000 0.824 53 D CB 0.733 41.574 40.800 0.068 0.000 1.070 53 D HN 0.406 nan 8.370 nan 0.000 0.487 54 G N 2.139 111.040 108.800 0.168 0.000 2.828 54 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.463 54 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.463 54 G C -2.844 171.807 174.900 -0.415 0.000 1.394 54 G CA -1.161 43.877 45.100 -0.103 0.000 0.862 54 G HN -0.016 nan 8.290 nan 0.000 0.540 55 P HA 0.397 nan 4.420 nan 0.000 0.275 55 P C -0.264 176.693 177.300 -0.571 0.000 1.276 55 P CA 0.072 62.663 63.100 -0.850 0.000 0.782 55 P CB 0.904 32.022 31.700 -0.969 0.000 0.851 56 S N 2.417 117.864 115.700 -0.422 0.000 2.478 56 S HA 0.433 4.903 4.470 -0.000 0.000 0.312 56 S C -0.740 173.685 174.600 -0.290 0.000 1.094 56 S CA -0.880 57.145 58.200 -0.291 0.000 1.081 56 S CB 0.437 63.578 63.200 -0.099 0.000 1.007 56 S HN 0.275 nan 8.310 nan 0.000 0.475 57 W N 1.753 123.037 121.300 -0.026 0.000 2.210 57 W HA 0.216 4.876 4.660 -0.000 0.000 0.330 57 W C 1.299 177.818 176.519 -0.001 0.000 1.334 57 W CA -0.391 56.978 57.345 0.040 0.000 1.227 57 W CB 0.252 29.777 29.460 0.110 0.000 1.178 57 W HN 0.735 nan 8.180 nan 0.000 0.560 58 S N 1.684 117.542 115.700 0.263 0.000 2.447 58 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 58 S C 0.150 174.648 174.600 -0.170 0.000 1.006 58 S CA 0.674 58.897 58.200 0.039 0.000 0.957 58 S CB -0.319 62.931 63.200 0.084 0.000 0.773 58 S HN 0.434 nan 8.310 nan 0.000 0.507 59 N N -0.356 118.105 118.700 -0.398 0.000 2.262 59 N HA 0.317 5.057 4.740 -0.000 0.000 0.295 59 N C 0.612 175.989 175.510 -0.222 0.000 1.161 59 N CA -0.491 52.277 53.050 -0.469 0.000 0.767 59 N CB 1.731 39.660 38.487 -0.929 0.000 1.499 59 N HN -0.203 nan 8.380 nan 0.000 0.476 60 V N 0.753 120.593 119.914 -0.122 0.000 2.380 60 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 60 V C 2.207 178.277 176.094 -0.039 0.000 1.063 60 V CA 2.493 64.768 62.300 -0.040 0.000 1.055 60 V CB -0.772 31.031 31.823 -0.034 0.000 0.657 60 V HN 0.837 nan 8.190 nan 0.000 0.455 61 S N -0.551 115.117 115.700 -0.053 0.000 2.428 61 S HA -0.103 4.367 4.470 -0.000 0.000 0.230 61 S C 1.854 176.518 174.600 0.108 0.000 1.014 61 S CA 0.886 59.096 58.200 0.016 0.000 0.957 61 S CB -0.577 62.649 63.200 0.044 0.000 0.784 61 S HN 0.407 nan 8.310 nan 0.000 0.499 62 F N 3.421 123.308 119.950 -0.105 0.000 2.250 62 F HA -0.016 4.511 4.527 -0.000 0.000 0.301 62 F C 2.879 178.259 175.800 -0.701 0.000 1.077 62 F CA 0.327 58.231 58.000 -0.160 0.000 1.348 62 F CB -1.316 37.711 39.000 0.046 0.000 1.040 62 F HN 0.483 nan 8.300 nan 0.000 0.509 63 S N -1.378 113.977 115.700 -0.575 0.000 2.522 63 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 63 S C 1.371 175.716 174.600 -0.425 0.000 0.986 63 S CA 0.988 58.675 58.200 -0.856 0.000 0.929 63 S CB -0.178 62.793 63.200 -0.382 0.000 0.769 63 S HN 0.216 nan 8.310 nan 0.000 0.529 64 D N 0.662 120.894 120.400 -0.280 0.000 2.389 64 D HA 0.356 4.996 4.640 -0.000 0.000 0.206 64 D C 1.498 177.648 176.300 -0.250 0.000 1.055 64 D CA 0.256 54.135 54.000 -0.202 0.000 0.856 64 D CB 0.218 40.944 40.800 -0.125 0.000 0.957 64 D HN 0.457 nan 8.370 nan 0.000 0.509 65 I N -0.812 119.551 120.570 -0.345 0.000 2.729 65 I HA -0.025 4.145 4.170 -0.000 0.000 0.256 65 I C 0.262 175.958 176.117 -0.702 0.000 1.115 65 I CA 0.373 61.358 61.300 -0.525 0.000 1.446 65 I CB 0.279 37.903 38.000 -0.628 0.000 1.176 65 I HN -0.175 nan 8.210 nan 0.000 0.446 66 Y N 0.489 120.498 120.300 -0.485 0.000 2.568 66 Y HA 0.673 5.223 4.550 -0.000 0.000 0.327 66 Y C 0.613 176.294 175.900 -0.364 0.000 1.163 66 Y CA -0.933 56.895 58.100 -0.453 0.000 1.219 66 Y CB 0.956 39.113 38.460 -0.504 0.000 1.308 66 Y HN -0.153 nan 8.280 nan 0.000 0.503 67 G N 0.130 108.991 108.800 0.101 0.000 2.563 67 G HA2 0.569 4.529 3.960 -0.000 0.000 0.302 67 G HA3 0.569 4.529 3.960 -0.000 0.000 0.302 67 G C -2.447 172.692 174.900 0.399 0.000 1.301 67 G CA -0.593 44.632 45.100 0.209 0.000 0.965 67 G HN 0.420 nan 8.290 nan 0.000 0.480 68 F N 1.376 121.425 119.950 0.165 0.000 2.569 68 F HA 0.522 5.049 4.527 -0.000 0.000 0.312 68 F C -1.146 174.488 175.800 -0.277 0.000 1.109 68 F CA -1.217 56.737 58.000 -0.076 0.000 0.919 68 F CB 2.485 41.322 39.000 -0.272 0.000 1.211 68 F HN 0.373 nan 8.300 nan 0.000 0.446 69 D N 5.032 124.917 120.400 -0.859 0.000 2.317 69 D HA 0.104 4.744 4.640 -0.000 0.000 0.234 69 D C 0.238 176.008 176.300 -0.884 0.000 1.112 69 D CA -0.056 53.516 54.000 -0.713 0.000 0.840 69 D CB 0.837 41.453 40.800 -0.308 0.000 1.078 69 D HN 0.610 nan 8.370 nan 0.000 0.486 70 Y N 2.234 122.332 120.300 -0.337 0.000 2.314 70 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 70 Y C 2.406 178.482 175.900 0.294 0.000 1.129 70 Y CA 0.775 58.895 58.100 0.034 0.000 1.201 70 Y CB -0.326 38.210 38.460 0.128 0.000 0.999 70 Y HN 0.511 nan 8.280 nan 0.000 0.541 71 G N 0.606 109.560 108.800 0.256 0.000 2.434 71 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.214 71 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.214 71 G C 0.826 175.758 174.900 0.053 0.000 1.202 71 G CA 1.350 46.546 45.100 0.160 0.000 0.788 71 G HN 0.500 nan 8.290 nan 0.000 0.539 72 D N -1.954 118.458 120.400 0.020 0.000 2.440 72 D HA 0.137 4.777 4.640 -0.000 0.000 0.216 72 D C 0.559 176.933 176.300 0.123 0.000 1.150 72 D CA -0.987 52.988 54.000 -0.042 0.000 0.832 72 D CB -0.131 40.659 40.800 -0.016 0.000 0.992 72 D HN 0.151 nan 8.370 nan 0.000 0.502 73 F N -0.232 119.701 119.950 -0.028 0.000 2.953 73 F HA -0.214 4.313 4.527 -0.000 0.000 0.292 73 F C 0.725 176.733 175.800 0.346 0.000 0.747 73 F CA -0.304 57.792 58.000 0.159 0.000 1.222 73 F CB -2.187 37.015 39.000 0.337 0.000 1.457 73 F HN 0.265 nan 8.300 nan 0.000 0.383 74 A N 0.612 123.566 122.820 0.225 0.000 2.401 74 A HA 0.556 4.876 4.320 -0.000 0.000 0.259 74 A C -0.192 177.397 177.584 0.008 0.000 1.103 74 A CA -0.272 51.870 52.037 0.175 0.000 0.789 74 A CB 0.736 19.750 19.000 0.024 0.000 1.035 74 A HN 0.372 nan 8.150 nan 0.000 0.491 75 L N 2.950 123.990 121.223 -0.304 0.000 2.296 75 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 75 L C 0.126 176.742 176.870 -0.424 0.000 1.023 75 L CA 0.314 54.789 54.840 -0.607 0.000 0.812 75 L CB 1.627 42.674 42.059 -1.688 0.000 1.223 75 L HN 0.687 nan 8.230 nan 0.000 0.421 76 S N 4.817 120.398 115.700 -0.199 0.000 2.607 76 S HA 0.755 5.225 4.470 -0.000 0.000 0.303 76 S C -0.403 174.130 174.600 -0.112 0.000 1.086 76 S CA -0.793 57.306 58.200 -0.167 0.000 0.995 76 S CB 1.645 64.775 63.200 -0.116 0.000 1.084 76 S HN 0.499 nan 8.310 nan 0.000 0.507 77 I N 1.497 121.959 120.570 -0.179 0.000 2.378 77 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 77 I C 0.891 176.879 176.117 -0.215 0.000 0.992 77 I CA -0.640 60.508 61.300 -0.253 0.000 1.154 77 I CB 1.839 39.679 38.000 -0.266 0.000 1.315 77 I HN 0.714 nan 8.210 nan 0.000 0.448 78 K N 2.040 122.297 120.400 -0.238 0.000 2.288 78 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 78 K C 0.488 177.000 176.600 -0.147 0.000 1.048 78 K CA 0.735 56.918 56.287 -0.173 0.000 0.956 78 K CB 0.186 32.580 32.500 -0.176 0.000 0.746 78 K HN 0.485 nan 8.250 nan 0.000 0.461 79 S N 0.068 115.668 115.700 -0.167 0.000 2.441 79 S HA 0.369 4.839 4.470 -0.000 0.000 0.187 79 S C -1.047 173.472 174.600 -0.134 0.000 0.917 79 S CA -0.723 57.400 58.200 -0.130 0.000 1.078 79 S CB 0.255 63.384 63.200 -0.117 0.000 1.379 79 S HN 0.269 nan 8.310 nan 0.000 0.399 80 A N 3.851 126.601 122.820 -0.117 0.000 2.555 80 A HA 0.513 4.833 4.320 -0.000 0.000 0.233 80 A C 0.268 177.806 177.584 -0.077 0.000 1.060 80 A CA 0.479 52.454 52.037 -0.103 0.000 0.759 80 A CB 0.281 19.233 19.000 -0.080 0.000 0.995 80 A HN 0.747 nan 8.150 nan 0.000 0.506 81 K N 0.910 121.271 120.400 -0.065 0.000 2.444 81 K HA 0.435 4.755 4.320 -0.000 0.000 0.252 81 K C 0.163 176.753 176.600 -0.017 0.000 0.993 81 K CA -1.070 55.192 56.287 -0.042 0.000 0.847 81 K CB 1.230 33.703 32.500 -0.047 0.000 1.340 81 K HN 0.344 nan 8.250 nan 0.000 0.446 82 L N 2.040 123.259 121.223 -0.007 0.000 2.081 82 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 82 L C 2.497 179.379 176.870 0.020 0.000 1.080 82 L CA 1.810 56.655 54.840 0.008 0.000 0.754 82 L CB -0.886 41.176 42.059 0.005 0.000 0.893 82 L HN 0.721 nan 8.230 nan 0.000 0.433 83 Q N -1.347 118.462 119.800 0.014 0.000 2.364 83 Q HA -0.199 4.141 4.340 -0.000 0.000 0.209 83 Q C 0.776 176.806 176.000 0.050 0.000 0.977 83 Q CA 1.442 57.260 55.803 0.025 0.000 0.885 83 Q CB -0.433 28.314 28.738 0.015 0.000 0.941 83 Q HN 0.482 nan 8.270 nan 0.000 0.464 84 D N 1.371 121.806 120.400 0.058 0.000 2.347 84 D HA 0.039 4.679 4.640 -0.000 0.000 0.215 84 D C 0.115 176.556 176.300 0.235 0.000 0.976 84 D CA 0.258 54.339 54.000 0.135 0.000 0.884 84 D CB 0.200 41.034 40.800 0.057 0.000 0.915 84 D HN 0.166 nan 8.370 nan 0.000 0.526 85 S N -0.043 115.746 115.700 0.148 0.000 2.573 85 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 85 S C 0.843 175.553 174.600 0.183 0.000 1.346 85 S CA 0.227 58.527 58.200 0.167 0.000 1.034 85 S CB 1.436 64.693 63.200 0.096 0.000 0.879 85 S HN 0.453 nan 8.310 nan 0.000 0.528 86 G N 0.596 109.527 108.800 0.219 0.000 2.369 86 G HA2 0.064 4.024 3.960 -0.000 0.000 0.295 86 G HA3 0.064 4.024 3.960 -0.000 0.000 0.295 86 G C -1.410 173.654 174.900 0.273 0.000 1.298 86 G CA -1.023 44.169 45.100 0.155 0.000 0.940 86 G HN 0.838 nan 8.290 nan 0.000 0.536 87 H N -0.081 119.023 119.070 0.057 0.000 2.604 87 H HA 0.604 5.160 4.556 -0.000 0.000 0.306 87 H C -1.030 174.338 175.328 0.066 0.000 1.075 87 H CA -0.302 55.824 56.048 0.131 0.000 1.357 87 H CB 0.618 30.423 29.762 0.072 0.000 1.426 87 H HN 0.374 nan 8.280 nan 0.000 0.470 88 Y N 4.229 124.552 120.300 0.039 0.000 2.393 88 Y HA 0.278 4.828 4.550 -0.000 0.000 0.341 88 Y C -0.588 175.377 175.900 0.108 0.000 0.988 88 Y CA -0.898 57.275 58.100 0.121 0.000 1.078 88 Y CB 1.816 40.477 38.460 0.334 0.000 1.203 88 Y HN 0.536 nan 8.280 nan 0.000 0.453 89 L N 4.441 125.785 121.223 0.202 0.000 2.381 89 L HA 0.580 4.920 4.340 -0.000 0.000 0.274 89 L C -1.912 174.912 176.870 -0.077 0.000 0.988 89 L CA -0.577 54.296 54.840 0.054 0.000 0.824 89 L CB 1.480 43.485 42.059 -0.090 0.000 1.263 89 L HN 0.684 nan 8.230 nan 0.000 0.410 90 L N 5.036 126.074 121.223 -0.309 0.000 2.276 90 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 90 L C -0.720 175.978 176.870 -0.285 0.000 1.024 90 L CA -0.349 54.096 54.840 -0.659 0.000 0.826 90 L CB 1.087 42.637 42.059 -0.849 0.000 1.211 90 L HN 0.742 nan 8.230 nan 0.000 0.422 91 E N 6.003 126.068 120.200 -0.224 0.000 2.156 91 E HA 0.460 4.810 4.350 -0.000 0.000 0.279 91 E C -0.994 175.535 176.600 -0.119 0.000 0.965 91 E CA -0.463 55.867 56.400 -0.118 0.000 0.789 91 E CB 2.442 32.106 29.700 -0.060 0.000 1.098 91 E HN 0.487 nan 8.360 nan 0.000 0.397 92 I N 2.240 122.770 120.570 -0.067 0.000 2.406 92 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 92 I C -0.188 175.902 176.117 -0.046 0.000 0.999 92 I CA -0.548 60.730 61.300 -0.036 0.000 1.124 92 I CB 2.070 40.107 38.000 0.061 0.000 1.289 92 I HN 0.397 nan 8.210 nan 0.000 0.441 93 T N 4.307 118.813 114.554 -0.080 0.000 2.841 93 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 93 T C -0.553 174.098 174.700 -0.082 0.000 0.991 93 T CA -0.802 61.258 62.100 -0.067 0.000 0.966 93 T CB 0.984 69.823 68.868 -0.048 0.000 0.962 93 T HN 0.679 nan 8.240 nan 0.000 0.438 94 N N 2.211 120.877 118.700 -0.056 0.000 2.538 94 N HA 0.262 5.002 4.740 -0.000 0.000 0.292 94 N C 1.538 177.019 175.510 -0.048 0.000 1.262 94 N CA 0.101 53.117 53.050 -0.057 0.000 0.976 94 N CB -0.244 38.217 38.487 -0.044 0.000 1.161 94 N HN 0.616 nan 8.380 nan 0.000 0.598 95 T N -4.809 109.718 114.554 -0.045 0.000 2.833 95 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 95 T C 1.774 176.461 174.700 -0.022 0.000 1.054 95 T CA 1.153 63.233 62.100 -0.033 0.000 1.135 95 T CB -1.270 67.579 68.868 -0.031 0.000 0.869 95 T HN 0.659 nan 8.240 nan 0.000 0.466 96 G N 0.363 109.150 108.800 -0.021 0.000 2.679 96 G HA2 0.357 4.316 3.960 -0.000 0.000 0.212 96 G HA3 0.357 4.316 3.960 -0.000 0.000 0.212 96 G C 1.306 176.199 174.900 -0.012 0.000 1.137 96 G CA 0.113 45.204 45.100 -0.015 0.000 0.787 96 G HN 1.248 nan 8.290 nan 0.000 0.534 97 G N -0.375 108.418 108.800 -0.012 0.000 2.234 97 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 97 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 97 G C 0.508 175.404 174.900 -0.008 0.000 0.997 97 G CA 0.147 45.243 45.100 -0.006 0.000 0.623 97 G HN 0.547 nan 8.290 nan 0.000 0.514 98 K N 1.313 121.705 120.400 -0.013 0.000 2.379 98 K HA 0.441 4.761 4.320 -0.000 0.000 0.284 98 K C 0.669 177.260 176.600 -0.015 0.000 1.044 98 K CA 0.292 56.572 56.287 -0.012 0.000 0.974 98 K CB 2.097 34.588 32.500 -0.014 0.000 0.962 98 K HN 0.729 nan 8.250 nan 0.000 0.474 99 V N 1.010 120.918 119.914 -0.011 0.000 2.481 99 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 99 V C -0.269 175.816 176.094 -0.015 0.000 1.042 99 V CA -0.932 61.359 62.300 -0.014 0.000 0.928 99 V CB 1.251 33.070 31.823 -0.007 0.000 0.986 99 V HN 0.948 nan 8.190 nan 0.000 0.462 100 C N 7.438 126.727 119.300 -0.019 0.000 2.301 100 C HA 0.595 5.055 4.460 -0.000 0.000 0.323 100 C C -0.368 174.606 174.990 -0.027 0.000 1.265 100 C CA -0.515 58.491 59.018 -0.019 0.000 1.503 100 C CB -0.460 27.271 27.740 -0.015 0.000 2.195 100 C HN 1.000 nan 8.230 nan 0.000 0.477 101 N N 4.932 123.617 118.700 -0.025 0.000 2.421 101 N HA 0.366 5.106 4.740 -0.000 0.000 0.285 101 N C -1.029 174.454 175.510 -0.045 0.000 1.027 101 N CA -0.317 52.715 53.050 -0.030 0.000 0.918 101 N CB 1.578 40.062 38.487 -0.005 0.000 1.152 101 N HN 0.631 nan 8.380 nan 0.000 0.485 102 K N 2.368 122.729 120.400 -0.064 0.000 2.521 102 K HA 0.316 4.636 4.320 -0.000 0.000 0.248 102 K C -0.693 175.807 176.600 -0.167 0.000 0.978 102 K CA -0.539 55.672 56.287 -0.127 0.000 0.947 102 K CB 1.302 33.776 32.500 -0.044 0.000 1.165 102 K HN 0.450 nan 8.250 nan 0.000 0.445 103 N N 2.566 121.144 118.700 -0.202 0.000 2.518 103 N HA 0.402 5.142 4.740 -0.000 0.000 0.283 103 N C -0.691 174.670 175.510 -0.247 0.000 1.119 103 N CA 0.044 53.087 53.050 -0.012 0.000 0.983 103 N CB 0.805 39.407 38.487 0.193 0.000 1.139 103 N HN 0.217 nan 8.380 nan 0.000 0.465 104 F N 0.320 120.463 119.950 0.321 0.000 2.565 104 F HA 0.237 4.764 4.527 -0.000 0.000 0.313 104 F C 0.222 176.249 175.800 0.378 0.000 1.091 104 F CA -0.907 57.275 58.000 0.303 0.000 0.915 104 F CB 1.988 41.167 39.000 0.299 0.000 1.208 104 F HN 0.211 nan 8.300 nan 0.000 0.453 105 Q N 2.742 122.800 119.800 0.430 0.000 2.348 105 Q HA 0.567 4.907 4.340 -0.000 0.000 0.265 105 Q C -1.656 174.521 176.000 0.296 0.000 0.998 105 Q CA -0.686 55.329 55.803 0.353 0.000 0.831 105 Q CB 1.693 30.558 28.738 0.212 0.000 1.251 105 Q HN 0.631 nan 8.270 nan 0.000 0.456 106 L N 4.729 126.139 121.223 0.313 0.000 2.295 106 L HA 0.591 4.930 4.340 -0.000 0.000 0.285 106 L C -1.822 175.139 176.870 0.152 0.000 1.035 106 L CA -0.371 54.585 54.840 0.193 0.000 0.806 106 L CB 0.952 43.089 42.059 0.129 0.000 1.214 106 L HN 0.621 nan 8.230 nan 0.000 0.426 107 L N 6.612 127.894 121.223 0.097 0.000 2.349 107 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 107 L C -0.703 176.194 176.870 0.044 0.000 0.996 107 L CA -0.201 54.681 54.840 0.071 0.000 0.825 107 L CB 1.612 43.708 42.059 0.061 0.000 1.243 107 L HN 0.402 nan 8.230 nan 0.000 0.412 108 I N 4.466 125.059 120.570 0.038 0.000 2.339 108 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 108 I C -0.297 175.828 176.117 0.013 0.000 0.994 108 I CA -0.638 60.672 61.300 0.017 0.000 1.191 108 I CB 1.487 39.493 38.000 0.011 0.000 1.343 108 I HN 0.317 nan 8.210 nan 0.000 0.458 109 L N 6.411 127.637 121.223 0.006 0.000 2.307 109 L HA 0.617 4.957 4.340 -0.000 0.000 0.282 109 L C -0.202 176.668 176.870 -0.001 0.000 1.051 109 L CA 0.515 55.358 54.840 0.005 0.000 0.804 109 L CB 0.615 42.677 42.059 0.005 0.000 1.197 109 L HN 0.546 nan 8.230 nan 0.000 0.431 110 D N 0.000 120.400 120.400 0.000 0.000 6.856 110 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 110 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 110 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683