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 1brj_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRALYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.044 176.094 -0.084 0.000 1.182 3 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 3.129 123.644 120.570 -0.091 0.000 2.291 4 I HA 0.488 4.658 4.170 0.000 0.000 0.290 4 I C 0.238 176.348 176.117 -0.012 0.000 1.050 4 I CA -0.142 61.125 61.300 -0.054 0.000 1.245 4 I CB 1.156 39.100 38.000 -0.093 0.000 1.405 4 I HN 0.795 nan 8.210 nan 0.000 0.478 5 N N 3.405 122.095 118.700 -0.016 0.000 2.381 5 N HA 0.031 4.771 4.740 0.000 0.000 0.257 5 N C -0.284 175.196 175.510 -0.050 0.000 1.409 5 N CA -0.449 52.601 53.050 0.000 0.000 0.836 5 N CB 0.116 38.557 38.487 -0.076 0.000 1.384 5 N HN 0.458 nan 8.380 nan 0.000 0.490 6 T N -3.351 111.183 114.554 -0.034 0.000 2.944 6 T HA 0.478 4.829 4.350 0.000 0.000 0.284 6 T C 0.932 175.618 174.700 -0.023 0.000 1.010 6 T CA -0.586 61.490 62.100 -0.040 0.000 1.025 6 T CB 0.737 69.625 68.868 0.033 0.000 1.079 6 T HN -0.140 nan 8.240 nan 0.000 0.516 7 F N 0.802 120.782 119.950 0.051 0.000 2.095 7 F HA -0.082 4.445 4.527 0.000 0.000 0.298 7 F C 2.413 178.243 175.800 0.049 0.000 1.104 7 F CA 1.726 59.758 58.000 0.052 0.000 1.232 7 F CB -0.481 38.544 39.000 0.042 0.000 0.987 7 F HN 0.628 nan 8.300 nan 0.000 0.475 8 D N -0.519 120.018 120.400 0.228 0.000 2.097 8 D HA -0.104 4.536 4.640 0.000 0.000 0.197 8 D C 2.502 178.869 176.300 0.112 0.000 0.984 8 D CA 1.510 55.594 54.000 0.140 0.000 0.826 8 D CB -0.822 40.039 40.800 0.102 0.000 0.973 8 D HN 0.360 nan 8.370 nan 0.000 0.460 9 G N 0.811 109.670 108.800 0.098 0.000 2.418 9 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 9 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 9 G C 1.857 176.824 174.900 0.111 0.000 1.158 9 G CA 0.555 45.712 45.100 0.096 0.000 0.771 9 G HN 0.212 nan 8.290 nan 0.000 0.545 10 V N 1.349 121.309 119.914 0.076 0.000 2.488 10 V HA 0.003 4.123 4.120 0.000 0.000 0.246 10 V C 3.251 179.392 176.094 0.079 0.000 1.046 10 V CA 1.549 63.876 62.300 0.045 0.000 1.053 10 V CB -0.605 31.204 31.823 -0.023 0.000 0.679 10 V HN 0.466 nan 8.190 nan 0.000 0.458 11 A N 0.513 123.399 122.820 0.110 0.000 1.859 11 A HA -0.306 4.014 4.320 0.000 0.000 0.217 11 A C 2.025 179.657 177.584 0.080 0.000 1.198 11 A CA 2.371 54.478 52.037 0.116 0.000 0.629 11 A CB -0.770 18.312 19.000 0.137 0.000 0.830 11 A HN 0.524 nan 8.150 nan 0.000 0.446 12 D N -1.931 118.514 120.400 0.076 0.000 2.117 12 D HA -0.152 4.488 4.640 0.000 0.000 0.197 12 D C 1.747 178.062 176.300 0.024 0.000 0.987 12 D CA 1.595 55.612 54.000 0.028 0.000 0.829 12 D CB -0.517 40.308 40.800 0.042 0.000 0.961 12 D HN 0.582 nan 8.370 nan 0.000 0.460 13 Y N 1.282 121.585 120.300 0.005 0.000 2.165 13 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 13 Y C 2.289 178.179 175.900 -0.016 0.000 1.155 13 Y CA 1.189 59.351 58.100 0.103 0.000 1.164 13 Y CB -0.398 38.122 38.460 0.100 0.000 0.978 13 Y HN -0.093 nan 8.280 nan 0.000 0.513 14 L N -0.200 121.087 121.223 0.107 0.000 2.017 14 L HA -0.295 4.045 4.340 0.000 0.000 0.208 14 L C 2.579 179.137 176.870 -0.520 0.000 1.073 14 L CA 1.762 56.535 54.840 -0.112 0.000 0.745 14 L CB -0.649 41.389 42.059 -0.035 0.000 0.894 14 L HN 0.240 nan 8.230 nan 0.000 0.432 15 Q N -1.018 118.566 119.800 -0.361 0.000 2.234 15 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 15 Q C 1.956 177.516 176.000 -0.734 0.000 0.980 15 Q CA 1.944 57.489 55.803 -0.430 0.000 0.869 15 Q CB -0.096 28.552 28.738 -0.151 0.000 0.912 15 Q HN 0.572 nan 8.270 nan 0.000 0.436 16 T N -0.820 113.245 114.554 -0.815 0.000 2.914 16 T HA -0.033 4.317 4.350 0.000 0.000 0.240 16 T C 1.120 175.001 174.700 -1.365 0.000 1.025 16 T CA 0.711 62.182 62.100 -1.047 0.000 1.198 16 T CB -0.280 67.912 68.868 -1.127 0.000 0.892 16 T HN 0.248 nan 8.240 nan 0.000 0.417 17 Y N 0.641 120.420 120.300 -0.869 0.000 2.511 17 Y HA 0.214 4.764 4.550 0.000 0.000 0.279 17 Y C 0.665 176.220 175.900 -0.575 0.000 1.157 17 Y CA -0.236 57.451 58.100 -0.689 0.000 1.300 17 Y CB -0.920 37.111 38.460 -0.715 0.000 1.052 17 Y HN 0.464 nan 8.280 nan 0.000 0.529 18 H N -1.107 117.691 119.070 -0.453 0.000 2.741 18 H HA -0.117 4.439 4.556 0.000 0.000 0.305 18 H C 0.354 175.721 175.328 0.065 0.000 1.169 18 H CA 0.680 56.388 56.048 -0.567 0.000 1.144 18 H CB -1.802 27.752 29.762 -0.346 0.000 1.397 18 H HN 0.420 nan 8.280 nan 0.000 0.409 19 K N 0.143 120.635 120.400 0.154 0.000 2.607 19 K HA 0.709 5.029 4.320 0.000 0.000 0.287 19 K C -0.775 175.953 176.600 0.214 0.000 0.996 19 K CA -0.423 56.004 56.287 0.234 0.000 0.876 19 K CB 1.285 33.918 32.500 0.221 0.000 1.496 19 K HN 0.111 nan 8.250 nan 0.000 0.415 20 L N 2.153 123.425 121.223 0.082 0.000 2.439 20 L HA 0.481 4.821 4.340 0.000 0.000 0.261 20 L C -1.747 175.049 176.870 -0.122 0.000 1.153 20 L CA -1.815 52.959 54.840 -0.110 0.000 0.808 20 L CB 1.568 43.493 42.059 -0.223 0.000 1.126 20 L HN 0.658 nan 8.230 nan 0.000 0.460 21 P HA 0.082 nan 4.420 nan 0.000 0.271 21 P C 0.202 177.447 177.300 -0.093 0.000 1.244 21 P CA 0.067 62.837 63.100 -0.551 0.000 0.793 21 P CB 0.263 31.530 31.700 -0.722 0.000 0.984 22 D N 0.571 120.913 120.400 -0.098 0.000 2.265 22 D HA -0.181 4.459 4.640 0.000 0.000 0.208 22 D C 1.060 177.336 176.300 -0.041 0.000 0.977 22 D CA 1.301 55.279 54.000 -0.038 0.000 0.871 22 D CB -0.913 nan 40.800 nan 0.000 0.925 22 D HN 0.567 nan 8.370 nan 0.000 0.485 23 N N -0.978 117.668 118.700 -0.090 0.000 2.434 23 N HA 0.041 4.781 4.740 0.000 0.000 0.196 23 N C -0.853 174.465 175.510 -0.321 0.000 1.183 23 N CA -0.103 52.828 53.050 -0.198 0.000 0.849 23 N CB -0.314 38.003 38.487 -0.283 0.000 0.992 23 N HN 0.491 nan 8.380 nan 0.000 0.460 24 Y N 1.127 121.375 120.300 -0.087 0.000 2.387 24 Y HA 0.482 5.032 4.550 0.001 0.000 0.336 24 Y C 0.495 176.363 175.900 -0.053 0.000 1.067 24 Y CA -1.191 56.866 58.100 -0.072 0.000 1.114 24 Y CB 1.315 39.743 38.460 -0.053 0.000 1.208 24 Y HN -0.028 nan 8.280 nan 0.000 0.458 25 I N -0.638 119.983 120.570 0.085 0.000 2.865 25 I HA 0.517 4.688 4.170 0.000 0.000 0.302 25 I C -0.108 176.032 176.117 0.038 0.000 1.140 25 I CA -1.450 59.872 61.300 0.036 0.000 1.021 25 I CB 0.805 38.794 38.000 -0.018 0.000 1.233 25 I HN 0.578 nan 8.210 nan 0.000 0.427 26 T N 0.701 115.286 114.554 0.052 0.000 2.788 26 T HA 0.347 4.698 4.350 0.000 0.000 0.287 26 T C 0.892 175.617 174.700 0.041 0.000 1.007 26 T CA -0.263 61.874 62.100 0.062 0.000 1.005 26 T CB 1.109 70.023 68.868 0.077 0.000 1.012 26 T HN 0.721 nan 8.240 nan 0.000 0.530 27 K N 0.395 120.839 120.400 0.074 0.000 2.097 27 K HA -0.095 4.225 4.320 0.000 0.000 0.206 27 K C 2.727 179.453 176.600 0.210 0.000 1.049 27 K CA 1.530 57.904 56.287 0.145 0.000 0.933 27 K CB -0.255 32.399 32.500 0.256 0.000 0.717 27 K HN 0.764 nan 8.250 nan 0.000 0.442 28 S N 0.726 116.513 115.700 0.145 0.000 2.406 28 S HA -0.107 4.363 4.470 0.000 0.000 0.228 28 S C 1.677 176.347 174.600 0.116 0.000 1.020 28 S CA 0.806 59.085 58.200 0.132 0.000 0.965 28 S CB -0.122 63.135 63.200 0.095 0.000 0.798 28 S HN 0.279 nan 8.310 nan 0.000 0.488 29 E N 1.778 122.032 120.200 0.090 0.000 2.150 29 E HA 0.036 4.386 4.350 0.000 0.000 0.193 29 E C 2.400 179.050 176.600 0.083 0.000 0.985 29 E CA 0.900 57.343 56.400 0.072 0.000 0.814 29 E CB -0.399 29.330 29.700 0.048 0.000 0.752 29 E HN 0.718 nan 8.360 nan 0.000 0.466 30 A N 1.465 124.340 122.820 0.093 0.000 1.902 30 A HA -0.259 4.061 4.320 0.000 0.000 0.217 30 A C 2.089 179.848 177.584 0.292 0.000 1.181 30 A CA 1.386 53.496 52.037 0.122 0.000 0.623 30 A CB -0.439 18.523 19.000 -0.064 0.000 0.818 30 A HN 0.160 nan 8.150 nan 0.000 0.443 31 Q N -0.626 119.376 119.800 0.337 0.000 2.096 31 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 31 Q C 2.394 178.474 176.000 0.134 0.000 0.982 31 Q CA 1.502 57.450 55.803 0.242 0.000 0.850 31 Q CB -0.407 28.431 28.738 0.167 0.000 0.901 31 Q HN 0.697 nan 8.270 nan 0.000 0.422 32 A N 0.679 123.566 122.820 0.113 0.000 1.930 32 A HA -0.122 4.198 4.320 0.000 0.000 0.217 32 A C 1.938 179.563 177.584 0.069 0.000 1.175 32 A CA 1.002 53.083 52.037 0.074 0.000 0.627 32 A CB -0.496 18.542 19.000 0.064 0.000 0.815 32 A HN 0.304 nan 8.150 nan 0.000 0.443 33 L N -1.415 119.857 121.223 0.083 0.000 2.552 33 L HA 0.130 4.470 4.340 0.000 0.000 0.227 33 L C 1.592 178.511 176.870 0.081 0.000 1.146 33 L CA 0.643 55.526 54.840 0.072 0.000 0.858 33 L CB -0.152 41.949 42.059 0.070 0.000 0.969 33 L HN 0.617 nan 8.230 nan 0.000 0.451 34 G N -1.397 107.463 108.800 0.100 0.000 2.143 34 G HA2 -0.272 3.688 3.960 0.000 0.000 0.175 34 G HA3 -0.272 3.688 3.960 0.000 0.000 0.175 34 G C -0.267 174.708 174.900 0.126 0.000 1.004 34 G CA -0.402 44.749 45.100 0.085 0.000 0.671 34 G HN 0.281 nan 8.290 nan 0.000 0.512 35 W N 1.339 122.634 121.300 -0.009 0.000 2.303 35 W HA 0.558 5.219 4.660 0.000 0.000 0.318 35 W C -0.048 176.465 176.519 -0.010 0.000 1.362 35 W CA -0.629 56.706 57.345 -0.017 0.000 1.234 35 W CB 0.994 30.442 29.460 -0.021 0.000 1.248 35 W HN 0.583 nan 8.180 nan 0.000 0.546 36 V N 9.165 128.794 119.914 -0.475 0.000 2.376 36 V HA 0.555 4.675 4.120 0.000 0.000 0.287 36 V C 0.958 176.625 176.094 -0.713 0.000 1.015 36 V CA 0.048 62.010 62.300 -0.565 0.000 0.834 36 V CB 0.854 32.529 31.823 -0.246 0.000 1.001 36 V HN 0.945 nan 8.190 nan 0.000 0.428 37 A N 5.048 127.264 122.820 -1.007 0.000 1.927 37 A HA -0.143 4.177 4.320 0.000 0.000 0.220 37 A C 2.216 179.777 177.584 -0.038 0.000 1.185 37 A CA 2.676 54.389 52.037 -0.540 0.000 0.639 37 A CB -0.717 17.998 19.000 -0.476 0.000 0.820 37 A HN 0.997 nan 8.150 nan 0.000 0.451 38 S N -0.720 114.968 115.700 -0.020 0.000 2.419 38 S HA -0.101 4.369 4.470 0.000 0.000 0.233 38 S C 1.686 176.419 174.600 0.221 0.000 1.016 38 S CA 1.527 59.820 58.200 0.155 0.000 0.974 38 S CB -0.139 63.081 63.200 0.034 0.000 0.786 38 S HN 0.660 nan 8.310 nan 0.000 0.492 39 K N 0.151 120.548 120.400 -0.006 0.000 2.374 39 K HA 0.194 4.515 4.320 0.000 0.000 0.196 39 K C 1.035 177.388 176.600 -0.412 0.000 1.023 39 K CA 0.351 56.582 56.287 -0.093 0.000 1.103 39 K CB 0.307 32.758 32.500 -0.081 0.000 0.848 39 K HN 0.333 nan 8.250 nan 0.000 0.528 40 G N 3.876 112.262 108.800 -0.690 0.000 2.390 40 G HA2 -0.273 3.687 3.960 0.000 0.000 0.299 40 G HA3 -0.273 3.687 3.960 0.000 0.000 0.299 40 G C 0.205 174.954 174.900 -0.251 0.000 1.002 40 G CA 0.817 45.426 45.100 -0.818 0.000 0.979 40 G HN 0.527 nan 8.290 nan 0.000 0.513 41 N N -0.483 118.204 118.700 -0.022 0.000 2.276 41 N HA 0.178 4.919 4.740 0.000 0.000 0.212 41 N C 1.694 177.306 175.510 0.171 0.000 1.127 41 N CA 0.163 53.248 53.050 0.058 0.000 0.834 41 N CB 0.133 38.640 38.487 0.033 0.000 1.014 41 N HN 0.386 nan 8.380 nan 0.000 0.491 42 L N 1.055 122.431 121.223 0.254 0.000 2.013 42 L HA -0.090 4.251 4.340 0.000 0.000 0.212 42 L C 2.248 179.154 176.870 0.062 0.000 1.073 42 L CA 2.018 56.906 54.840 0.079 0.000 0.753 42 L CB -0.933 40.956 42.059 -0.283 0.000 0.890 42 L HN 0.304 nan 8.230 nan 0.000 0.432 43 A N -1.305 121.577 122.820 0.104 0.000 2.019 43 A HA -0.181 4.139 4.320 0.000 0.000 0.219 43 A C 1.930 179.529 177.584 0.025 0.000 1.164 43 A CA 1.753 53.824 52.037 0.056 0.000 0.644 43 A CB -0.629 18.381 19.000 0.018 0.000 0.805 43 A HN 0.575 nan 8.150 nan 0.000 0.449 44 D N -0.415 120.006 120.400 0.035 0.000 2.162 44 D HA -0.070 4.570 4.640 0.000 0.000 0.203 44 D C 2.102 178.420 176.300 0.030 0.000 0.967 44 D CA 1.816 55.830 54.000 0.024 0.000 0.840 44 D CB -0.243 40.571 40.800 0.022 0.000 0.972 44 D HN 0.478 nan 8.370 nan 0.000 0.482 45 V N -1.938 118.005 119.914 0.048 0.000 3.354 45 V HA 0.485 4.605 4.120 0.000 0.000 0.258 45 V C 0.868 176.980 176.094 0.030 0.000 1.159 45 V CA 0.643 62.972 62.300 0.049 0.000 1.125 45 V CB -0.059 31.818 31.823 0.090 0.000 0.774 45 V HN 0.076 nan 8.190 nan 0.000 0.464 46 A N 0.638 123.466 122.820 0.013 0.000 3.300 46 A HA 0.707 5.027 4.320 0.000 0.000 0.300 46 A C -2.885 174.684 177.584 -0.025 0.000 1.099 46 A CA -1.132 50.896 52.037 -0.015 0.000 0.846 46 A CB 0.104 19.079 19.000 -0.042 0.000 1.255 46 A HN 0.361 nan 8.150 nan 0.000 0.519 47 P HA 0.232 nan 4.420 nan 0.000 0.260 47 P C 1.243 178.518 177.300 -0.042 0.000 1.172 47 P CA 2.308 65.393 63.100 -0.025 0.000 0.760 47 P CB 0.671 32.358 31.700 -0.021 0.000 0.773 48 G N 1.642 110.413 108.800 -0.048 0.000 2.155 48 G HA2 -0.246 3.715 3.960 0.000 0.000 0.257 48 G HA3 -0.246 3.715 3.960 0.000 0.000 0.257 48 G C 0.197 175.034 174.900 -0.104 0.000 0.983 48 G CA -0.003 45.053 45.100 -0.072 0.000 0.676 48 G HN 0.486 nan 8.290 nan 0.000 0.528 49 K N 0.070 120.411 120.400 -0.098 0.000 2.123 49 K HA 0.753 5.073 4.320 0.000 0.000 0.248 49 K C -0.249 176.237 176.600 -0.189 0.000 0.969 49 K CA -0.422 55.764 56.287 -0.169 0.000 0.882 49 K CB 1.860 34.275 32.500 -0.143 0.000 1.080 49 K HN 0.121 nan 8.250 nan 0.000 0.441 50 S N 0.885 116.376 115.700 -0.349 0.000 2.570 50 S HA 0.473 4.943 4.470 0.000 0.000 0.286 50 S C -0.370 174.029 174.600 -0.335 0.000 1.099 50 S CA -0.819 57.128 58.200 -0.422 0.000 0.913 50 S CB 1.164 64.030 63.200 -0.557 0.000 1.085 50 S HN 0.319 nan 8.310 nan 0.000 0.480 51 I N 2.572 122.950 120.570 -0.320 0.000 2.471 51 I HA 0.558 4.728 4.170 0.000 0.000 0.286 51 I C 0.887 177.089 176.117 0.141 0.000 1.079 51 I CA 0.487 61.680 61.300 -0.179 0.000 1.398 51 I CB -0.133 37.685 38.000 -0.302 0.000 1.403 51 I HN 0.812 nan 8.210 nan 0.000 0.530 52 G N 2.701 111.624 108.800 0.204 0.000 2.556 52 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 52 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 52 G C 0.006 174.999 174.900 0.155 0.000 1.516 52 G CA 0.117 45.345 45.100 0.213 0.000 0.824 52 G HN 0.938 nan 8.290 nan 0.000 0.535 53 G N -0.203 108.697 108.800 0.167 0.000 2.176 53 G HA2 -0.202 3.758 3.960 0.000 0.000 0.232 53 G HA3 -0.202 3.758 3.960 0.000 0.000 0.232 53 G C -0.027 174.950 174.900 0.129 0.000 0.986 53 G CA 0.414 45.626 45.100 0.187 0.000 0.643 53 G HN 0.805 nan 8.290 nan 0.000 0.522 54 D N 0.479 120.950 120.400 0.118 0.000 2.339 54 D HA 0.420 5.060 4.640 0.000 0.000 0.245 54 D C 0.981 177.336 176.300 0.091 0.000 1.115 54 D CA -0.159 53.903 54.000 0.103 0.000 0.917 54 D CB 1.473 42.346 40.800 0.121 0.000 1.192 54 D HN 0.119 nan 8.370 nan 0.000 0.428 55 I N 1.743 122.357 120.570 0.072 0.000 2.634 55 I HA 0.017 4.188 4.170 0.000 0.000 0.284 55 I C 0.269 176.464 176.117 0.130 0.000 1.124 55 I CA -0.403 60.937 61.300 0.065 0.000 1.417 55 I CB -0.060 37.953 38.000 0.023 0.000 1.396 55 I HN 0.259 nan 8.210 nan 0.000 0.571 56 F N 4.802 124.746 119.950 -0.011 0.000 2.426 56 F HA 0.604 5.131 4.527 0.000 0.000 0.348 56 F C 1.317 177.095 175.800 -0.036 0.000 1.124 56 F CA -0.182 57.799 58.000 -0.032 0.000 1.008 56 F CB 1.348 40.340 39.000 -0.013 0.000 1.139 56 F HN 0.657 nan 8.300 nan 0.000 0.452 57 S N 4.109 119.367 115.700 -0.737 0.000 2.374 57 S HA -0.273 4.197 4.470 0.000 0.000 0.227 57 S C 1.316 175.574 174.600 -0.569 0.000 1.037 57 S CA 1.804 59.678 58.200 -0.545 0.000 1.024 57 S CB -0.633 62.295 63.200 -0.454 0.000 0.861 57 S HN 0.936 nan 8.310 nan 0.000 0.456 58 N N -1.475 116.646 118.700 -0.965 0.000 2.747 58 N HA -0.208 4.533 4.740 0.000 0.000 0.249 58 N C 0.814 176.160 175.510 -0.273 0.000 1.107 58 N CA 1.952 54.726 53.050 -0.461 0.000 0.707 58 N CB -2.105 36.235 38.487 -0.245 0.000 1.054 58 N HN 0.772 nan 8.380 nan 0.000 0.555 59 R N -0.074 120.234 120.500 -0.320 0.000 2.115 59 R HA -0.117 4.223 4.340 0.000 0.000 0.239 59 R C 2.355 178.587 176.300 -0.114 0.000 1.133 59 R CA 2.997 58.984 56.100 -0.189 0.000 0.935 59 R CB -2.083 nan 30.300 nan 0.000 0.853 59 R HN 0.859 nan 8.270 nan 0.000 0.433 60 E N 0.137 120.284 120.200 -0.088 0.000 2.533 60 E HA 0.293 4.644 4.350 0.000 0.000 0.201 60 E C 1.924 178.505 176.600 -0.032 0.000 1.097 60 E CA 1.098 57.478 56.400 -0.033 0.000 0.887 60 E CB -1.319 28.392 29.700 0.018 0.000 0.855 60 E HN 1.787 nan 8.360 nan 0.000 0.540 61 G N 0.651 109.409 108.800 -0.069 0.000 2.269 61 G HA2 -0.410 3.550 3.960 0.000 0.000 0.277 61 G HA3 -0.410 3.550 3.960 0.000 0.000 0.277 61 G C 1.217 176.063 174.900 -0.089 0.000 1.008 61 G CA 0.965 46.018 45.100 -0.078 0.000 0.774 61 G HN 0.581 nan 8.290 nan 0.000 0.511 62 K N -1.158 119.194 120.400 -0.080 0.000 2.211 62 K HA 0.110 4.431 4.320 0.000 0.000 0.203 62 K C 1.287 177.705 176.600 -0.303 0.000 1.050 62 K CA 0.597 56.847 56.287 -0.062 0.000 0.945 62 K CB 0.084 32.694 32.500 0.185 0.000 0.732 62 K HN 0.455 nan 8.250 nan 0.000 0.451 63 L N 2.250 123.144 121.223 -0.548 0.000 2.334 63 L HA 0.283 4.623 4.340 0.000 0.000 0.275 63 L C -2.287 174.339 176.870 -0.407 0.000 1.036 63 L CA -2.631 51.703 54.840 -0.844 0.000 0.807 63 L CB 1.059 42.150 42.059 -1.613 0.000 1.231 63 L HN -0.130 nan 8.230 nan 0.000 0.438 64 P HA 0.036 nan 4.420 nan 0.000 0.263 64 P C -0.206 177.249 177.300 0.259 0.000 1.195 64 P CA -0.012 63.123 63.100 0.058 0.000 0.762 64 P CB 0.481 32.265 31.700 0.140 0.000 0.799 65 G N 2.554 111.440 108.800 0.144 0.000 2.451 65 G HA2 0.606 4.567 3.960 0.000 0.000 0.303 65 G HA3 0.606 4.567 3.960 0.000 0.000 0.303 65 G C -0.902 174.042 174.900 0.072 0.000 1.166 65 G CA -0.430 44.751 45.100 0.134 0.000 0.884 65 G HN 0.574 nan 8.290 nan 0.000 0.514 66 K N -0.665 119.756 120.400 0.034 0.000 2.610 66 K HA 0.502 4.822 4.320 0.000 0.000 0.267 66 K C -0.153 176.428 176.600 -0.032 0.000 0.943 66 K CA -0.417 55.866 56.287 -0.006 0.000 0.862 66 K CB 0.813 33.300 32.500 -0.022 0.000 1.376 66 K HN 0.830 nan 8.250 nan 0.000 0.412 67 S N 1.160 116.842 115.700 -0.029 0.000 2.571 67 S HA 0.367 4.837 4.470 0.000 0.000 0.297 67 S C 1.166 175.733 174.600 -0.055 0.000 1.234 67 S CA 1.212 59.391 58.200 -0.035 0.000 1.120 67 S CB -0.691 62.493 63.200 -0.026 0.000 0.923 67 S HN 1.261 nan 8.310 nan 0.000 0.504 68 G N 1.776 110.539 108.800 -0.062 0.000 2.176 68 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 68 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 68 G C 0.274 175.095 174.900 -0.132 0.000 0.979 68 G CA 0.277 45.327 45.100 -0.083 0.000 0.641 68 G HN 1.028 nan 8.290 nan 0.000 0.530 69 R N 1.057 121.471 120.500 -0.143 0.000 2.308 69 R HA 0.561 4.901 4.340 0.000 0.000 0.305 69 R C 0.112 176.256 176.300 -0.260 0.000 1.053 69 R CA 0.586 56.534 56.100 -0.252 0.000 0.957 69 R CB 0.641 30.772 30.300 -0.282 0.000 1.022 69 R HN 0.389 nan 8.270 nan 0.000 0.461 70 T N 1.403 115.734 114.554 -0.372 0.000 2.876 70 T HA 0.457 4.807 4.350 0.000 0.000 0.289 70 T C -1.128 173.307 174.700 -0.441 0.000 1.014 70 T CA -0.749 61.191 62.100 -0.267 0.000 0.986 70 T CB 0.816 69.590 68.868 -0.157 0.000 1.021 70 T HN 0.598 nan 8.240 nan 0.000 0.458 71 W N 1.841 123.064 121.300 -0.128 0.000 2.496 71 W HA 0.736 5.396 4.660 0.000 0.000 0.327 71 W C 0.729 177.139 176.519 -0.182 0.000 1.086 71 W CA -0.933 56.328 57.345 -0.140 0.000 1.222 71 W CB 1.583 31.051 29.460 0.013 0.000 1.304 71 W HN 0.570 nan 8.180 nan 0.000 0.547 72 R N 1.410 121.798 120.500 -0.188 0.000 2.854 72 R HA 0.461 4.802 4.340 0.000 0.000 0.271 72 R C -0.653 175.471 176.300 -0.294 0.000 0.994 72 R CA -1.093 54.785 56.100 -0.370 0.000 0.945 72 R CB 2.458 32.285 30.300 -0.789 0.000 1.194 72 R HN 0.592 nan 8.270 nan 0.000 0.476 73 E N 0.544 120.730 120.200 -0.023 0.000 2.359 73 E HA 0.812 5.162 4.350 0.000 0.000 0.266 73 E C -1.523 175.208 176.600 0.219 0.000 0.920 73 E CA -1.294 55.182 56.400 0.126 0.000 0.788 73 E CB 2.223 32.028 29.700 0.176 0.000 1.279 73 E HN 0.534 nan 8.360 nan 0.000 0.438 74 A N 1.621 124.566 122.820 0.210 0.000 2.520 74 A HA 0.438 4.758 4.320 0.000 0.000 0.298 74 A C -1.641 176.015 177.584 0.120 0.000 1.051 74 A CA -0.938 51.170 52.037 0.118 0.000 0.690 74 A CB 1.507 20.403 19.000 -0.173 0.000 1.281 74 A HN 0.619 nan 8.150 nan 0.000 0.402 75 D N 1.512 122.023 120.400 0.185 0.000 2.351 75 D HA 0.457 5.097 4.640 0.000 0.000 0.251 75 D C 0.033 176.377 176.300 0.074 0.000 1.137 75 D CA 0.545 54.596 54.000 0.086 0.000 0.879 75 D CB 0.595 41.399 40.800 0.006 0.000 1.181 75 D HN 0.308 nan 8.370 nan 0.000 0.448 76 I N 2.682 123.188 120.570 -0.106 0.000 2.562 76 I HA 0.207 4.377 4.170 0.000 0.000 0.301 76 I C 0.572 176.577 176.117 -0.187 0.000 1.003 76 I CA -0.592 60.538 61.300 -0.283 0.000 1.127 76 I CB 1.492 38.928 38.000 -0.940 0.000 1.304 76 I HN 0.388 nan 8.210 nan 0.000 0.446 77 N N 2.434 121.045 118.700 -0.148 0.000 2.753 77 N HA -0.295 4.445 4.740 0.000 0.000 0.251 77 N C -0.457 175.040 175.510 -0.022 0.000 1.097 77 N CA 0.808 53.811 53.050 -0.078 0.000 0.786 77 N CB -1.744 36.702 38.487 -0.068 0.000 1.137 77 N HN 0.659 nan 8.380 nan 0.000 0.566 78 Y N 1.149 121.382 120.300 -0.111 0.000 2.319 78 Y HA 0.404 4.954 4.550 0.000 0.000 0.328 78 Y C 1.836 177.673 175.900 -0.105 0.000 1.133 78 Y CA 1.035 59.079 58.100 -0.094 0.000 1.265 78 Y CB 0.850 39.244 38.460 -0.111 0.000 1.218 78 Y HN 0.176 nan 8.280 nan 0.000 0.508 79 T N -0.597 113.368 114.554 -0.983 0.000 3.176 79 T HA 0.345 4.695 4.350 0.000 0.000 0.259 79 T C 0.038 174.224 174.700 -0.855 0.000 0.978 79 T CA 0.452 62.146 62.100 -0.676 0.000 1.050 79 T CB -0.327 68.336 68.868 -0.342 0.000 1.136 79 T HN 0.699 nan 8.240 nan 0.000 0.465 80 S N -0.691 114.413 115.700 -0.992 0.000 2.615 80 S HA 0.667 5.137 4.470 0.000 0.000 0.268 80 S C 0.200 174.663 174.600 -0.228 0.000 1.146 80 S CA -0.119 57.792 58.200 -0.481 0.000 0.818 80 S CB 1.104 64.180 63.200 -0.207 0.000 1.111 80 S HN 1.800 nan 8.310 nan 0.000 0.465 81 G N 0.316 109.119 108.800 0.006 0.000 2.615 81 G HA2 0.018 3.979 3.960 0.000 0.000 0.218 81 G HA3 0.018 3.979 3.960 0.000 0.000 0.218 81 G C -0.656 174.349 174.900 0.176 0.000 1.339 81 G CA -0.373 44.760 45.100 0.054 0.000 0.884 81 G HN 1.154 nan 8.290 nan 0.000 0.559 82 F N 1.555 121.648 119.950 0.238 0.000 2.496 82 F HA 0.453 4.981 4.527 0.000 0.000 0.344 82 F C 1.897 177.895 175.800 0.330 0.000 1.155 82 F CA 0.308 58.466 58.000 0.263 0.000 1.302 82 F CB 0.462 39.568 39.000 0.177 0.000 1.159 82 F HN 0.489 nan 8.300 nan 0.000 0.595 83 R N 1.575 122.346 120.500 0.452 0.000 2.694 83 R HA 0.074 4.414 4.340 0.000 0.000 0.268 83 R C 0.081 176.576 176.300 0.325 0.000 1.061 83 R CA -0.442 55.841 56.100 0.305 0.000 1.133 83 R CB 0.184 30.595 30.300 0.186 0.000 1.020 83 R HN 0.693 nan 8.270 nan 0.000 0.475 84 N N -0.847 118.003 118.700 0.250 0.000 2.495 84 N HA 0.038 4.779 4.740 0.000 0.000 0.294 84 N C -0.048 175.486 175.510 0.040 0.000 1.276 84 N CA -0.659 52.489 53.050 0.162 0.000 0.973 84 N CB 0.499 39.060 38.487 0.123 0.000 1.143 84 N HN 0.462 nan 8.380 nan 0.000 0.589 85 S N -3.096 112.570 115.700 -0.057 0.000 2.575 85 S HA 0.227 4.697 4.470 0.000 0.000 0.237 85 S C -0.846 173.540 174.600 -0.356 0.000 0.975 85 S CA -0.662 57.310 58.200 -0.380 0.000 0.960 85 S CB -0.539 62.622 63.200 -0.064 0.000 0.822 85 S HN 0.461 nan 8.310 nan 0.000 0.472 86 D N 2.719 123.013 120.400 -0.176 0.000 2.280 86 D HA 0.474 5.114 4.640 0.000 0.000 0.236 86 D C -0.035 176.207 176.300 -0.097 0.000 1.082 86 D CA -0.203 53.769 54.000 -0.047 0.000 0.834 86 D CB 0.943 41.745 40.800 0.003 0.000 1.100 86 D HN 0.147 nan 8.370 nan 0.000 0.486 87 R N 0.825 121.319 120.500 -0.011 0.000 2.744 87 R HA 0.783 5.123 4.340 0.000 0.000 0.279 87 R C -0.957 175.508 176.300 0.274 0.000 0.977 87 R CA -1.028 55.086 56.100 0.023 0.000 0.906 87 R CB 2.197 32.415 30.300 -0.136 0.000 1.197 87 R HN 0.375 nan 8.270 nan 0.000 0.463 88 A N 3.460 126.431 122.820 0.251 0.000 2.271 88 A HA 0.543 4.863 4.320 0.000 0.000 0.317 88 A C -0.652 177.149 177.584 0.362 0.000 1.245 88 A CA -0.631 51.632 52.037 0.376 0.000 0.857 88 A CB 0.687 19.869 19.000 0.304 0.000 1.175 88 A HN 0.378 nan 8.150 nan 0.000 0.512 89 L N 4.045 125.493 121.223 0.375 0.000 2.287 89 L HA 0.475 4.816 4.340 0.000 0.000 0.287 89 L C -0.889 176.342 176.870 0.602 0.000 1.022 89 L CA -0.177 54.850 54.840 0.311 0.000 0.814 89 L CB 0.464 42.518 42.059 -0.007 0.000 1.217 89 L HN 0.795 nan 8.230 nan 0.000 0.420 90 Y N 0.853 121.426 120.300 0.455 0.000 2.462 90 Y HA 0.726 5.277 4.550 0.000 0.000 0.346 90 Y C 0.107 176.006 175.900 -0.002 0.000 0.976 90 Y CA -1.378 56.909 58.100 0.312 0.000 1.044 90 Y CB 1.222 39.831 38.460 0.248 0.000 1.230 90 Y HN 0.551 nan 8.280 nan 0.000 0.455 91 S N 0.434 115.884 115.700 -0.418 0.000 2.730 91 S HA 0.363 4.833 4.470 0.000 0.000 0.284 91 S C 0.680 174.768 174.600 -0.853 0.000 1.153 91 S CA -0.185 57.376 58.200 -1.065 0.000 0.995 91 S CB 1.184 63.480 63.200 -1.507 0.000 1.058 91 S HN 0.901 nan 8.310 nan 0.000 0.552 92 S N -0.041 115.171 115.700 -0.814 0.000 2.481 92 S HA -0.063 4.407 4.470 0.000 0.000 0.231 92 S C 0.568 174.588 174.600 -0.967 0.000 0.996 92 S CA 0.706 58.422 58.200 -0.807 0.000 0.942 92 S CB -0.731 62.175 63.200 -0.490 0.000 0.768 92 S HN 0.879 nan 8.310 nan 0.000 0.520 93 D N -0.672 119.290 120.400 -0.730 0.000 2.427 93 D HA 0.101 4.741 4.640 0.000 0.000 0.224 93 D C -0.381 175.750 176.300 -0.282 0.000 1.157 93 D CA -0.778 52.935 54.000 -0.477 0.000 0.828 93 D CB -1.274 39.396 40.800 -0.217 0.000 0.974 93 D HN 0.579 nan 8.370 nan 0.000 0.498 94 W N 0.160 121.442 121.300 -0.029 0.000 4.034 94 W HA -0.227 4.433 4.660 0.000 0.000 0.345 94 W C -0.520 176.041 176.519 0.071 0.000 1.308 94 W CA -0.473 56.904 57.345 0.052 0.000 0.740 94 W CB -2.364 27.146 29.460 0.082 0.000 2.404 94 W HN 0.054 nan 8.180 nan 0.000 1.353 95 L N 2.208 123.514 121.223 0.137 0.000 2.371 95 L HA 0.450 4.790 4.340 0.000 0.000 0.272 95 L C 0.894 177.991 176.870 0.379 0.000 1.124 95 L CA -0.716 54.271 54.840 0.245 0.000 0.816 95 L CB 0.346 42.626 42.059 0.368 0.000 1.129 95 L HN -0.103 nan 8.230 nan 0.000 0.448 96 I N 2.864 123.604 120.570 0.285 0.000 2.418 96 I HA 0.362 4.532 4.170 0.000 0.000 0.287 96 I C -0.746 175.420 176.117 0.081 0.000 1.008 96 I CA -0.502 60.989 61.300 0.318 0.000 1.104 96 I CB 1.368 39.521 38.000 0.254 0.000 1.264 96 I HN 0.423 nan 8.210 nan 0.000 0.438 97 Y N 4.478 124.944 120.300 0.275 0.000 2.509 97 Y HA 0.531 5.081 4.550 0.000 0.000 0.341 97 Y C 0.228 176.248 175.900 0.201 0.000 1.038 97 Y CA -0.752 57.454 58.100 0.176 0.000 1.089 97 Y CB 2.303 40.798 38.460 0.059 0.000 1.241 97 Y HN 0.514 nan 8.280 nan 0.000 0.468 98 K N -0.209 120.343 120.400 0.253 0.000 2.328 98 K HA 0.819 5.139 4.320 0.000 0.000 0.246 98 K C -1.252 175.424 176.600 0.126 0.000 0.955 98 K CA -0.763 55.607 56.287 0.139 0.000 0.817 98 K CB 2.324 34.572 32.500 -0.419 0.000 1.208 98 K HN 0.540 nan 8.250 nan 0.000 0.432 99 T N 0.413 115.015 114.554 0.080 0.000 2.916 99 T HA 0.342 4.693 4.350 0.000 0.000 0.298 99 T C -0.279 174.390 174.700 -0.051 0.000 1.031 99 T CA -0.404 61.616 62.100 -0.133 0.000 0.993 99 T CB 1.380 69.981 68.868 -0.445 0.000 1.045 99 T HN 0.804 nan 8.240 nan 0.000 0.454 100 T N -0.110 114.378 114.554 -0.110 0.000 3.091 100 T HA 0.257 4.607 4.350 0.000 0.000 0.277 100 T C 0.105 174.744 174.700 -0.102 0.000 0.996 100 T CA -0.112 61.959 62.100 -0.048 0.000 0.897 100 T CB -0.035 68.832 68.868 -0.001 0.000 1.109 100 T HN 0.618 nan 8.240 nan 0.000 0.534 101 D N -0.095 120.205 120.400 -0.167 0.000 2.895 101 D HA 0.146 4.787 4.640 0.000 0.000 0.350 101 D C -0.139 176.123 176.300 -0.063 0.000 1.389 101 D CA -0.762 53.181 54.000 -0.095 0.000 0.812 101 D CB -1.248 39.500 40.800 -0.085 0.000 1.164 101 D HN 0.412 nan 8.370 nan 0.000 0.455 102 H N -0.030 118.893 119.070 -0.245 0.000 2.748 102 H HA -0.252 4.304 4.556 0.000 0.000 0.322 102 H C -0.451 174.843 175.328 -0.057 0.000 1.208 102 H CA 0.828 56.718 56.048 -0.264 0.000 1.151 102 H CB -2.036 27.714 29.762 -0.020 0.000 1.505 102 H HN 0.296 nan 8.280 nan 0.000 0.429 103 Y N -3.381 116.827 120.300 -0.154 0.000 4.324 103 Y HA -0.427 4.123 4.550 0.000 0.000 0.224 103 Y C 1.749 177.434 175.900 -0.357 0.000 1.113 103 Y CA 1.221 59.130 58.100 -0.318 0.000 1.887 103 Y CB -2.044 36.500 38.460 0.141 0.000 1.602 103 Y HN 0.620 nan 8.280 nan 0.000 0.654 104 Q N 0.170 119.861 119.800 -0.180 0.000 2.008 104 Q HA -0.021 4.319 4.340 0.000 0.000 0.196 104 Q C 1.165 177.017 176.000 -0.247 0.000 0.973 104 Q CA 1.689 57.428 55.803 -0.107 0.000 0.826 104 Q CB 0.191 28.901 28.738 -0.047 0.000 0.894 104 Q HN 0.610 nan 8.270 nan 0.000 0.439 105 T N -1.873 112.444 114.554 -0.394 0.000 2.908 105 T HA 0.641 4.991 4.350 0.000 0.000 0.290 105 T C -0.777 173.553 174.700 -0.616 0.000 1.034 105 T CA -0.802 61.090 62.100 -0.346 0.000 1.010 105 T CB 1.255 70.052 68.868 -0.117 0.000 1.068 105 T HN -0.038 nan 8.240 nan 0.000 0.481 106 F N -0.099 119.853 119.950 0.002 0.000 2.563 106 F HA 0.710 5.238 4.527 0.000 0.000 0.316 106 F C 0.500 176.365 175.800 0.108 0.000 1.076 106 F CA -0.761 57.260 58.000 0.035 0.000 0.921 106 F CB 2.861 41.836 39.000 -0.041 0.000 1.209 106 F HN 0.627 nan 8.300 nan 0.000 0.462 107 T N 1.994 116.760 114.554 0.353 0.000 2.921 107 T HA 0.241 4.591 4.350 0.000 0.000 0.297 107 T C -0.889 173.869 174.700 0.097 0.000 1.013 107 T CA -0.889 61.330 62.100 0.199 0.000 0.990 107 T CB 1.474 70.367 68.868 0.043 0.000 1.023 107 T HN 0.571 nan 8.240 nan 0.000 0.447 108 K N 3.510 123.847 120.400 -0.104 0.000 2.401 108 K HA 0.263 4.583 4.320 0.000 0.000 0.278 108 K C 1.022 177.448 176.600 -0.291 0.000 1.018 108 K CA 0.090 56.033 56.287 -0.574 0.000 0.981 108 K CB 0.238 32.484 32.500 -0.423 0.000 0.933 108 K HN 0.676 nan 8.250 nan 0.000 0.477 109 I N -0.034 120.379 120.570 -0.262 0.000 4.471 109 I HA 0.270 4.440 4.170 0.000 0.000 0.326 109 I C 0.283 176.361 176.117 -0.064 0.000 1.300 109 I CA -0.625 60.605 61.300 -0.116 0.000 1.237 109 I CB 0.411 38.371 38.000 -0.066 0.000 1.195 109 I HN 0.295 nan 8.210 nan 0.000 0.427 110 R N 0.000 120.459 120.500 -0.069 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 110 R CB 0.000 30.335 30.300 0.058 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535