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 1bgs_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.552 177.584 -0.053 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 2 Q N 1.066 120.829 119.800 -0.062 0.000 2.674 2 Q HA 0.501 4.841 4.340 -0.000 0.000 0.249 2 Q C -0.981 174.967 176.000 -0.086 0.000 1.011 2 Q CA -0.236 55.532 55.803 -0.057 0.000 0.734 2 Q CB 1.963 30.675 28.738 -0.043 0.000 1.201 2 Q HN 0.533 nan 8.270 nan 0.000 0.498 3 V N 4.234 124.094 119.914 -0.089 0.000 2.318 3 V HA 0.431 4.551 4.120 -0.000 0.000 0.271 3 V C -0.309 175.723 176.094 -0.104 0.000 1.030 3 V CA -0.411 61.816 62.300 -0.123 0.000 0.844 3 V CB 0.573 32.321 31.823 -0.124 0.000 1.015 3 V HN 0.624 nan 8.190 nan 0.000 0.460 4 I N 5.985 126.485 120.570 -0.117 0.000 2.328 4 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 4 I C 0.456 176.540 176.117 -0.055 0.000 1.012 4 I CA -0.167 61.094 61.300 -0.066 0.000 1.195 4 I CB 1.135 39.103 38.000 -0.052 0.000 1.350 4 I HN 0.688 nan 8.210 nan 0.000 0.464 5 N N 3.644 122.316 118.700 -0.046 0.000 2.307 5 N HA 0.036 4.776 4.740 -0.000 0.000 0.248 5 N C -0.202 175.272 175.510 -0.060 0.000 1.322 5 N CA -0.384 52.650 53.050 -0.027 0.000 0.861 5 N CB 0.311 38.741 38.487 -0.095 0.000 1.303 5 N HN 0.559 nan 8.380 nan 0.000 0.498 6 T N -3.092 111.432 114.554 -0.050 0.000 2.927 6 T HA 0.458 4.808 4.350 -0.000 0.000 0.281 6 T C 0.989 175.652 174.700 -0.061 0.000 0.998 6 T CA -0.578 61.466 62.100 -0.094 0.000 1.019 6 T CB 0.619 69.480 68.868 -0.012 0.000 1.061 6 T HN -0.141 nan 8.240 nan 0.000 0.518 7 F N 0.761 120.750 119.950 0.064 0.000 2.069 7 F HA -0.038 4.490 4.527 0.000 0.000 0.298 7 F C 2.397 178.236 175.800 0.065 0.000 1.113 7 F CA 1.486 59.526 58.000 0.067 0.000 1.214 7 F CB -0.575 38.458 39.000 0.055 0.000 0.978 7 F HN 0.586 nan 8.300 nan 0.000 0.474 8 D N -0.387 120.159 120.400 0.244 0.000 2.269 8 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 8 D C 2.433 178.811 176.300 0.130 0.000 0.963 8 D CA 1.142 55.236 54.000 0.157 0.000 0.864 8 D CB -0.582 40.289 40.800 0.118 0.000 0.936 8 D HN 0.363 nan 8.370 nan 0.000 0.505 9 G N 1.341 110.211 108.800 0.116 0.000 2.453 9 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 9 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 9 G C 1.770 176.753 174.900 0.138 0.000 1.201 9 G CA 1.290 46.454 45.100 0.107 0.000 0.784 9 G HN 0.326 nan 8.290 nan 0.000 0.545 10 V N -0.350 119.638 119.914 0.123 0.000 2.719 10 V HA 0.311 4.431 4.120 -0.000 0.000 0.252 10 V C 2.830 179.005 176.094 0.135 0.000 1.065 10 V CA 1.737 64.108 62.300 0.118 0.000 1.086 10 V CB -0.451 31.416 31.823 0.075 0.000 0.700 10 V HN 0.426 nan 8.190 nan 0.000 0.467 11 A N 0.541 123.450 122.820 0.149 0.000 1.902 11 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 11 A C 1.934 179.590 177.584 0.119 0.000 1.181 11 A CA 2.062 54.185 52.037 0.142 0.000 0.623 11 A CB -0.774 18.318 19.000 0.152 0.000 0.818 11 A HN 0.612 nan 8.150 nan 0.000 0.443 12 D N -1.948 118.524 120.400 0.119 0.000 2.149 12 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 12 D C 1.643 177.995 176.300 0.086 0.000 0.972 12 D CA 1.118 55.163 54.000 0.073 0.000 0.835 12 D CB -0.394 40.446 40.800 0.067 0.000 0.966 12 D HN 0.584 nan 8.370 nan 0.000 0.476 13 Y N 1.504 121.836 120.300 0.053 0.000 2.181 13 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 13 Y C 2.270 178.200 175.900 0.049 0.000 1.146 13 Y CA 1.221 59.399 58.100 0.129 0.000 1.164 13 Y CB -0.309 38.237 38.460 0.143 0.000 0.982 13 Y HN -0.110 nan 8.280 nan 0.000 0.515 14 L N -0.240 121.105 121.223 0.203 0.000 2.012 14 L HA -0.312 4.028 4.340 -0.000 0.000 0.210 14 L C 2.494 179.249 176.870 -0.192 0.000 1.073 14 L CA 1.796 56.658 54.840 0.036 0.000 0.748 14 L CB -0.637 41.460 42.059 0.064 0.000 0.891 14 L HN 0.285 nan 8.230 nan 0.000 0.431 15 Q N -1.099 118.624 119.800 -0.128 0.000 2.224 15 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 15 Q C 2.077 177.820 176.000 -0.430 0.000 0.970 15 Q CA 1.761 57.438 55.803 -0.211 0.000 0.865 15 Q CB -0.060 28.625 28.738 -0.088 0.000 0.922 15 Q HN 0.542 nan 8.270 nan 0.000 0.445 16 T N -0.555 113.696 114.554 -0.504 0.000 2.866 16 T HA -0.049 4.301 4.350 -0.000 0.000 0.250 16 T C 0.964 175.071 174.700 -0.989 0.000 1.033 16 T CA 0.939 62.554 62.100 -0.809 0.000 1.145 16 T CB -0.110 68.135 68.868 -1.038 0.000 0.866 16 T HN 0.273 nan 8.240 nan 0.000 0.434 17 Y N -0.179 119.800 120.300 -0.535 0.000 2.449 17 Y HA 0.338 4.888 4.550 -0.000 0.000 0.254 17 Y C 0.687 176.406 175.900 -0.302 0.000 1.140 17 Y CA -0.698 57.124 58.100 -0.463 0.000 1.272 17 Y CB -0.530 37.585 38.460 -0.576 0.000 1.114 17 Y HN 0.410 nan 8.280 nan 0.000 0.525 18 H N 0.501 119.343 119.070 -0.380 0.000 2.791 18 H HA -0.201 4.355 4.556 -0.000 0.000 0.302 18 H C -0.182 175.160 175.328 0.024 0.000 1.198 18 H CA 0.686 56.394 56.048 -0.566 0.000 1.145 18 H CB -1.329 28.151 29.762 -0.470 0.000 1.385 18 H HN 0.444 nan 8.280 nan 0.000 0.409 19 K N -0.542 120.001 120.400 0.238 0.000 2.555 19 K HA 0.621 4.941 4.320 -0.000 0.000 0.279 19 K C -0.934 175.864 176.600 0.330 0.000 0.986 19 K CA -1.093 55.382 56.287 0.314 0.000 0.880 19 K CB 2.020 34.686 32.500 0.277 0.000 1.474 19 K HN -0.024 nan 8.250 nan 0.000 0.433 20 L N 1.958 123.296 121.223 0.192 0.000 2.418 20 L HA 0.376 4.716 4.340 -0.000 0.000 0.265 20 L C -1.898 174.951 176.870 -0.035 0.000 1.143 20 L CA -1.997 52.857 54.840 0.024 0.000 0.809 20 L CB 0.854 42.874 42.059 -0.065 0.000 1.124 20 L HN 0.595 nan 8.230 nan 0.000 0.456 21 P HA -0.009 nan 4.420 nan 0.000 0.270 21 P C -0.470 176.786 177.300 -0.072 0.000 1.223 21 P CA -0.224 62.577 63.100 -0.498 0.000 0.785 21 P CB 0.570 31.887 31.700 -0.637 0.000 0.923 22 D N 0.496 120.828 120.400 -0.114 0.000 2.309 22 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 22 D C 1.298 177.551 176.300 -0.078 0.000 0.968 22 D CA 0.965 54.939 54.000 -0.043 0.000 0.882 22 D CB -0.494 40.280 40.800 -0.043 0.000 0.918 22 D HN 0.513 nan 8.370 nan 0.000 0.503 23 N N 0.076 118.671 118.700 -0.174 0.000 2.501 23 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 23 N C -0.330 174.924 175.510 -0.426 0.000 1.213 23 N CA 0.094 52.975 53.050 -0.282 0.000 0.864 23 N CB -0.259 38.022 38.487 -0.344 0.000 0.999 23 N HN 0.163 nan 8.380 nan 0.000 0.454 24 Y N 1.324 121.586 120.300 -0.063 0.000 2.342 24 Y HA 0.515 5.065 4.550 0.000 0.000 0.334 24 Y C 0.646 176.529 175.900 -0.028 0.000 1.067 24 Y CA -1.081 56.993 58.100 -0.043 0.000 1.128 24 Y CB 1.269 39.717 38.460 -0.020 0.000 1.200 24 Y HN -0.042 nan 8.280 nan 0.000 0.464 25 I N -0.389 120.250 120.570 0.115 0.000 2.730 25 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 25 I C -0.063 176.096 176.117 0.070 0.000 1.089 25 I CA -1.189 60.152 61.300 0.068 0.000 1.041 25 I CB 2.142 40.146 38.000 0.007 0.000 1.235 25 I HN 0.529 nan 8.210 nan 0.000 0.423 26 T N 0.317 114.920 114.554 0.081 0.000 2.788 26 T HA 0.322 4.672 4.350 -0.000 0.000 0.287 26 T C 0.792 175.549 174.700 0.095 0.000 1.007 26 T CA -0.457 61.697 62.100 0.090 0.000 1.005 26 T CB 1.328 70.254 68.868 0.096 0.000 1.012 26 T HN 0.763 nan 8.240 nan 0.000 0.530 27 K N 0.552 121.037 120.400 0.142 0.000 2.063 27 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 27 K C 2.802 179.573 176.600 0.285 0.000 1.048 27 K CA 1.801 58.255 56.287 0.279 0.000 0.928 27 K CB -0.444 32.251 32.500 0.326 0.000 0.713 27 K HN 0.731 nan 8.250 nan 0.000 0.442 28 S N 1.543 117.351 115.700 0.180 0.000 2.359 28 S HA -0.257 4.213 4.470 -0.000 0.000 0.222 28 S C 1.846 176.523 174.600 0.129 0.000 1.038 28 S CA 1.544 59.825 58.200 0.135 0.000 1.051 28 S CB -0.574 62.684 63.200 0.095 0.000 0.944 28 S HN 0.331 nan 8.310 nan 0.000 0.433 29 E N 1.729 121.996 120.200 0.112 0.000 2.085 29 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 29 E C 2.368 179.033 176.600 0.107 0.000 0.994 29 E CA 1.127 57.581 56.400 0.091 0.000 0.801 29 E CB -0.373 29.370 29.700 0.072 0.000 0.743 29 E HN 0.657 nan 8.360 nan 0.000 0.453 30 A N 0.679 123.584 122.820 0.142 0.000 2.014 30 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 30 A C 1.963 179.744 177.584 0.328 0.000 1.163 30 A CA 0.953 53.102 52.037 0.186 0.000 0.652 30 A CB -0.157 18.903 19.000 0.100 0.000 0.808 30 A HN 0.150 nan 8.150 nan 0.000 0.449 31 Q N -0.871 119.114 119.800 0.308 0.000 2.187 31 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 31 Q C 2.229 178.305 176.000 0.128 0.000 0.957 31 Q CA 0.925 56.854 55.803 0.211 0.000 0.857 31 Q CB -0.235 28.585 28.738 0.137 0.000 0.929 31 Q HN 0.669 nan 8.270 nan 0.000 0.453 32 A N 0.195 123.083 122.820 0.113 0.000 2.121 32 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 32 A C 1.656 179.285 177.584 0.074 0.000 1.154 32 A CA 0.876 52.960 52.037 0.078 0.000 0.679 32 A CB -0.164 18.877 19.000 0.067 0.000 0.795 32 A HN 0.295 nan 8.150 nan 0.000 0.458 33 L N -2.092 119.189 121.223 0.096 0.000 2.640 33 L HA 0.317 4.657 4.340 -0.000 0.000 0.230 33 L C 1.503 178.430 176.870 0.095 0.000 1.123 33 L CA 0.622 55.513 54.840 0.083 0.000 0.900 33 L CB 0.377 42.483 42.059 0.079 0.000 1.146 33 L HN 0.501 nan 8.230 nan 0.000 0.484 34 G N -1.362 107.506 108.800 0.114 0.000 2.192 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.193 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.193 34 G C -0.281 174.709 174.900 0.150 0.000 0.999 34 G CA -0.542 44.618 45.100 0.101 0.000 0.659 34 G HN 0.197 nan 8.290 nan 0.000 0.503 35 W N 1.941 123.250 121.300 0.015 0.000 2.303 35 W HA 0.553 5.213 4.660 -0.000 0.000 0.318 35 W C 0.197 176.731 176.519 0.024 0.000 1.362 35 W CA -0.621 56.734 57.345 0.016 0.000 1.234 35 W CB 0.976 30.445 29.460 0.014 0.000 1.248 35 W HN 0.679 nan 8.180 nan 0.000 0.546 36 V N 7.757 127.461 119.914 -0.349 0.000 2.376 36 V HA 0.635 4.755 4.120 -0.000 0.000 0.287 36 V C 0.857 176.589 176.094 -0.604 0.000 1.015 36 V CA -0.088 61.926 62.300 -0.478 0.000 0.834 36 V CB 0.887 32.597 31.823 -0.188 0.000 1.001 36 V HN 0.931 nan 8.190 nan 0.000 0.428 37 A N 4.821 127.054 122.820 -0.979 0.000 1.948 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 37 A C 2.224 179.811 177.584 0.005 0.000 1.177 37 A CA 2.714 54.415 52.037 -0.559 0.000 0.636 37 A CB -0.720 17.973 19.000 -0.511 0.000 0.815 37 A HN 1.668 nan 8.150 nan 0.000 0.449 38 S N -0.844 114.844 115.700 -0.020 0.000 2.461 38 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 38 S C 1.738 176.485 174.600 0.244 0.000 1.005 38 S CA 1.110 59.387 58.200 0.129 0.000 0.942 38 S CB -0.116 63.102 63.200 0.030 0.000 0.776 38 S HN 0.613 nan 8.310 nan 0.000 0.514 39 K N 1.062 121.531 120.400 0.115 0.000 2.103 39 K HA 0.153 4.473 4.320 -0.000 0.000 0.204 39 K C 1.239 177.867 176.600 0.046 0.000 1.052 39 K CA 0.620 56.965 56.287 0.098 0.000 0.945 39 K CB -0.460 32.058 32.500 0.030 0.000 0.722 39 K HN 0.551 nan 8.250 nan 0.000 0.443 40 G N 2.651 111.482 108.800 0.052 0.000 2.182 40 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 40 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 40 G C -0.231 174.606 174.900 -0.104 0.000 1.042 40 G CA 0.394 45.355 45.100 -0.232 0.000 0.775 40 G HN 0.457 nan 8.290 nan 0.000 0.501 41 N N 0.091 118.862 118.700 0.119 0.000 2.451 41 N HA 0.214 4.954 4.740 -0.000 0.000 0.264 41 N C 1.422 177.052 175.510 0.200 0.000 1.167 41 N CA -0.315 52.807 53.050 0.121 0.000 0.898 41 N CB 0.322 38.871 38.487 0.104 0.000 1.176 41 N HN 0.409 nan 8.380 nan 0.000 0.507 42 L N 0.110 121.441 121.223 0.179 0.000 2.023 42 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 42 L C 2.109 178.993 176.870 0.024 0.000 1.073 42 L CA 1.385 56.233 54.840 0.014 0.000 0.745 42 L CB -0.403 41.514 42.059 -0.236 0.000 0.900 42 L HN 0.343 nan 8.230 nan 0.000 0.435 43 A N -0.274 122.577 122.820 0.051 0.000 2.019 43 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 43 A C 1.628 179.212 177.584 -0.000 0.000 1.164 43 A CA 2.035 54.077 52.037 0.009 0.000 0.644 43 A CB -0.576 18.405 19.000 -0.030 0.000 0.805 43 A HN 0.508 nan 8.150 nan 0.000 0.449 44 D N -0.634 119.775 120.400 0.015 0.000 2.183 44 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 44 D C 1.918 178.234 176.300 0.027 0.000 0.969 44 D CA 1.556 55.565 54.000 0.015 0.000 0.842 44 D CB -0.061 40.751 40.800 0.020 0.000 0.957 44 D HN 0.488 nan 8.370 nan 0.000 0.484 45 V N -2.912 117.030 119.914 0.048 0.000 3.307 45 V HA 0.529 4.649 4.120 -0.000 0.000 0.253 45 V C 0.801 176.912 176.094 0.028 0.000 1.149 45 V CA 0.490 62.821 62.300 0.051 0.000 1.112 45 V CB -0.025 31.856 31.823 0.097 0.000 0.777 45 V HN 0.072 nan 8.190 nan 0.000 0.464 46 A N 1.307 124.132 122.820 0.008 0.000 3.156 46 A HA 0.765 5.085 4.320 -0.000 0.000 0.311 46 A C -3.064 174.501 177.584 -0.031 0.000 1.129 46 A CA -1.191 50.836 52.037 -0.016 0.000 0.809 46 A CB 0.294 19.275 19.000 -0.032 0.000 1.257 46 A HN 0.351 nan 8.150 nan 0.000 0.491 47 P HA 0.344 nan 4.420 nan 0.000 0.268 47 P C 1.169 178.434 177.300 -0.057 0.000 1.205 47 P CA 1.790 64.866 63.100 -0.040 0.000 0.771 47 P CB 0.885 32.563 31.700 -0.036 0.000 0.858 48 G N 0.729 109.486 108.800 -0.072 0.000 2.155 48 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 48 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 48 G C 0.125 174.950 174.900 -0.124 0.000 0.983 48 G CA 0.026 45.069 45.100 -0.096 0.000 0.676 48 G HN 0.514 nan 8.290 nan 0.000 0.528 49 K N 0.024 120.362 120.400 -0.105 0.000 2.221 49 K HA 0.809 5.129 4.320 -0.000 0.000 0.243 49 K C -0.229 176.291 176.600 -0.132 0.000 0.968 49 K CA -0.435 55.761 56.287 -0.152 0.000 0.846 49 K CB 1.969 34.397 32.500 -0.121 0.000 1.141 49 K HN 0.151 nan 8.250 nan 0.000 0.434 50 S N 0.637 116.186 115.700 -0.252 0.000 2.627 50 S HA 0.495 4.965 4.470 -0.000 0.000 0.283 50 S C -0.439 174.076 174.600 -0.141 0.000 1.127 50 S CA -0.819 57.245 58.200 -0.226 0.000 0.863 50 S CB 1.277 64.342 63.200 -0.225 0.000 1.121 50 S HN 0.330 nan 8.310 nan 0.000 0.479 51 I N 2.423 122.887 120.570 -0.178 0.000 2.416 51 I HA 0.577 4.747 4.170 -0.000 0.000 0.288 51 I C 0.838 177.062 176.117 0.179 0.000 1.051 51 I CA 0.591 61.832 61.300 -0.099 0.000 1.375 51 I CB 0.036 37.880 38.000 -0.259 0.000 1.407 51 I HN 0.849 nan 8.210 nan 0.000 0.516 52 G N 2.748 111.679 108.800 0.218 0.000 2.547 52 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 52 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 52 G C 0.008 174.977 174.900 0.116 0.000 1.471 52 G CA 0.144 45.324 45.100 0.132 0.000 0.798 52 G HN 0.890 nan 8.290 nan 0.000 0.504 53 G N -0.462 108.414 108.800 0.125 0.000 2.238 53 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 53 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 53 G C -0.009 174.954 174.900 0.106 0.000 0.996 53 G CA 0.338 45.539 45.100 0.167 0.000 0.632 53 G HN 0.810 nan 8.290 nan 0.000 0.503 54 D N 1.876 122.335 120.400 0.098 0.000 2.424 54 D HA 0.272 4.912 4.640 -0.000 0.000 0.244 54 D C 1.382 177.721 176.300 0.064 0.000 1.134 54 D CA -0.133 53.917 54.000 0.083 0.000 0.881 54 D CB 0.784 41.649 40.800 0.109 0.000 1.191 54 D HN 0.127 nan 8.370 nan 0.000 0.445 55 I N 2.304 122.899 120.570 0.041 0.000 2.989 55 I HA -0.196 3.973 4.170 -0.000 0.000 0.311 55 I C 0.375 176.557 176.117 0.109 0.000 1.221 55 I CA 0.656 61.979 61.300 0.038 0.000 1.449 55 I CB -1.001 37.002 38.000 0.004 0.000 1.325 55 I HN 0.246 nan 8.210 nan 0.000 0.557 56 F N 6.271 126.205 119.950 -0.027 0.000 2.411 56 F HA 0.308 4.835 4.527 -0.000 0.000 0.352 56 F C 1.033 176.807 175.800 -0.044 0.000 1.123 56 F CA -0.283 57.695 58.000 -0.037 0.000 1.044 56 F CB 1.316 40.311 39.000 -0.008 0.000 1.135 56 F HN 0.431 nan 8.300 nan 0.000 0.461 57 S N 3.943 119.280 115.700 -0.606 0.000 2.575 57 S HA -0.033 4.437 4.470 -0.000 0.000 0.215 57 S C 0.409 174.635 174.600 -0.622 0.000 0.966 57 S CA 0.292 58.217 58.200 -0.459 0.000 0.911 57 S CB -0.741 62.277 63.200 -0.304 0.000 0.780 57 S HN 0.783 nan 8.310 nan 0.000 0.514 58 N N 1.885 119.812 118.700 -1.288 0.000 2.714 58 N HA -0.199 4.541 4.740 -0.000 0.000 0.253 58 N C 0.501 175.706 175.510 -0.508 0.000 1.024 58 N CA 0.301 52.774 53.050 -0.961 0.000 0.726 58 N CB -1.094 37.065 38.487 -0.547 0.000 0.908 58 N HN 0.452 nan 8.380 nan 0.000 0.542 59 R N 0.079 120.279 120.500 -0.500 0.000 2.148 59 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 59 R C 0.929 177.116 176.300 -0.189 0.000 1.103 59 R CA 1.204 57.129 56.100 -0.291 0.000 0.983 59 R CB 0.041 30.181 30.300 -0.267 0.000 0.874 59 R HN 0.416 nan 8.270 nan 0.000 0.451 60 E N -0.297 119.807 120.200 -0.159 0.000 2.479 60 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 60 E C 0.722 177.266 176.600 -0.094 0.000 1.049 60 E CA 0.459 56.810 56.400 -0.081 0.000 0.870 60 E CB 0.862 30.559 29.700 -0.003 0.000 0.944 60 E HN 0.474 nan 8.360 nan 0.000 0.492 61 G N 2.512 111.220 108.800 -0.153 0.000 2.249 61 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.273 61 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.273 61 G C 0.916 175.717 174.900 -0.166 0.000 1.036 61 G CA 1.033 46.041 45.100 -0.154 0.000 0.824 61 G HN 0.264 nan 8.290 nan 0.000 0.504 62 K N -1.173 119.099 120.400 -0.213 0.000 2.243 62 K HA 0.317 4.637 4.320 -0.000 0.000 0.201 62 K C 1.300 177.634 176.600 -0.444 0.000 1.051 62 K CA 0.355 56.505 56.287 -0.227 0.000 0.970 62 K CB 0.082 32.525 32.500 -0.094 0.000 0.755 62 K HN 0.485 nan 8.250 nan 0.000 0.465 63 L N 2.639 123.445 121.223 -0.695 0.000 2.343 63 L HA 0.309 4.648 4.340 -0.000 0.000 0.275 63 L C -2.158 174.421 176.870 -0.486 0.000 1.056 63 L CA -2.448 51.818 54.840 -0.957 0.000 0.804 63 L CB 0.791 41.835 42.059 -1.692 0.000 1.203 63 L HN -0.037 nan 8.230 nan 0.000 0.440 64 P HA 0.069 nan 4.420 nan 0.000 0.267 64 P C -0.331 177.088 177.300 0.199 0.000 1.205 64 P CA -0.041 63.086 63.100 0.046 0.000 0.765 64 P CB 0.811 32.597 31.700 0.143 0.000 0.828 65 G N 2.143 111.017 108.800 0.123 0.000 2.441 65 G HA2 0.640 4.600 3.960 -0.000 0.000 0.334 65 G HA3 0.640 4.600 3.960 -0.000 0.000 0.334 65 G C -1.103 173.848 174.900 0.084 0.000 1.161 65 G CA -0.611 44.582 45.100 0.155 0.000 0.935 65 G HN 0.619 nan 8.290 nan 0.000 0.488 66 K N -0.236 120.192 120.400 0.046 0.000 2.562 66 K HA 0.428 4.748 4.320 -0.000 0.000 0.267 66 K C -0.659 175.929 176.600 -0.021 0.000 0.938 66 K CA -0.613 55.678 56.287 0.006 0.000 0.840 66 K CB 1.560 34.058 32.500 -0.003 0.000 1.390 66 K HN 0.432 nan 8.250 nan 0.000 0.428 67 S N 1.415 117.101 115.700 -0.023 0.000 2.481 67 S HA 0.388 4.857 4.470 -0.000 0.000 0.282 67 S C 0.929 175.499 174.600 -0.050 0.000 1.243 67 S CA 0.645 58.825 58.200 -0.033 0.000 1.078 67 S CB 0.597 63.782 63.200 -0.025 0.000 0.916 67 S HN 0.978 nan 8.310 nan 0.000 0.495 68 G N 3.073 111.834 108.800 -0.066 0.000 2.316 68 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.203 68 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.203 68 G C 0.139 174.956 174.900 -0.138 0.000 0.999 68 G CA -0.506 44.541 45.100 -0.087 0.000 0.649 68 G HN 0.679 nan 8.290 nan 0.000 0.489 69 R N 2.042 122.447 120.500 -0.160 0.000 2.248 69 R HA 0.510 4.850 4.340 -0.000 0.000 0.328 69 R C -0.558 175.566 176.300 -0.293 0.000 1.067 69 R CA 0.494 56.427 56.100 -0.277 0.000 0.924 69 R CB 0.179 30.308 30.300 -0.285 0.000 1.013 69 R HN 0.180 nan 8.270 nan 0.000 0.454 70 T N 4.107 118.444 114.554 -0.361 0.000 2.829 70 T HA 0.298 4.648 4.350 -0.000 0.000 0.282 70 T C -0.799 173.631 174.700 -0.450 0.000 0.990 70 T CA -0.391 61.541 62.100 -0.280 0.000 1.028 70 T CB 0.767 69.503 68.868 -0.220 0.000 0.951 70 T HN 0.495 nan 8.240 nan 0.000 0.460 71 W N 1.458 122.671 121.300 -0.145 0.000 2.570 71 W HA 0.693 5.353 4.660 -0.000 0.000 0.337 71 W C 0.623 177.034 176.519 -0.180 0.000 1.067 71 W CA -0.876 56.384 57.345 -0.142 0.000 1.229 71 W CB 1.348 30.832 29.460 0.039 0.000 1.355 71 W HN 0.387 nan 8.180 nan 0.000 0.555 72 R N 1.016 121.428 120.500 -0.147 0.000 2.855 72 R HA 0.514 4.854 4.340 -0.000 0.000 0.266 72 R C -0.916 175.224 176.300 -0.266 0.000 1.034 72 R CA -1.076 54.831 56.100 -0.321 0.000 0.944 72 R CB 2.719 32.572 30.300 -0.745 0.000 1.219 72 R HN 0.647 nan 8.270 nan 0.000 0.474 73 E N 0.135 120.308 120.200 -0.044 0.000 2.429 73 E HA 0.827 5.177 4.350 -0.000 0.000 0.276 73 E C -1.793 174.921 176.600 0.190 0.000 0.953 73 E CA -1.236 55.235 56.400 0.119 0.000 0.787 73 E CB 2.273 32.057 29.700 0.140 0.000 1.307 73 E HN 0.573 nan 8.360 nan 0.000 0.458 74 A N 1.472 124.398 122.820 0.176 0.000 2.566 74 A HA 0.463 4.783 4.320 -0.000 0.000 0.297 74 A C -1.683 175.968 177.584 0.111 0.000 1.059 74 A CA -0.935 51.138 52.037 0.059 0.000 0.691 74 A CB 1.418 20.246 19.000 -0.287 0.000 1.282 74 A HN 0.618 nan 8.150 nan 0.000 0.401 75 D N 1.056 121.558 120.400 0.169 0.000 2.414 75 D HA 0.457 5.097 4.640 -0.000 0.000 0.242 75 D C -0.031 176.363 176.300 0.157 0.000 1.129 75 D CA 0.759 54.852 54.000 0.155 0.000 0.885 75 D CB 0.522 41.380 40.800 0.096 0.000 1.198 75 D HN 0.310 nan 8.370 nan 0.000 0.437 76 I N 2.415 122.996 120.570 0.019 0.000 2.608 76 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 76 I C 0.056 176.091 176.117 -0.136 0.000 1.049 76 I CA -0.643 60.564 61.300 -0.156 0.000 1.063 76 I CB 1.698 39.325 38.000 -0.623 0.000 1.248 76 I HN 0.373 nan 8.210 nan 0.000 0.424 77 N N 2.992 121.609 118.700 -0.137 0.000 2.780 77 N HA -0.282 4.458 4.740 -0.000 0.000 0.248 77 N C -0.789 174.708 175.510 -0.021 0.000 1.102 77 N CA 0.668 53.656 53.050 -0.103 0.000 0.697 77 N CB -1.757 36.661 38.487 -0.115 0.000 1.028 77 N HN 0.633 nan 8.380 nan 0.000 0.554 78 Y N -0.083 120.158 120.300 -0.098 0.000 2.323 78 Y HA 0.519 5.069 4.550 -0.000 0.000 0.331 78 Y C 1.364 177.203 175.900 -0.101 0.000 1.092 78 Y CA 0.309 58.361 58.100 -0.081 0.000 1.150 78 Y CB 1.245 39.663 38.460 -0.071 0.000 1.200 78 Y HN 0.033 nan 8.280 nan 0.000 0.472 79 T N 2.293 116.283 114.554 -0.939 0.000 3.221 79 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 79 T C -0.572 173.571 174.700 -0.927 0.000 0.988 79 T CA 0.706 62.394 62.100 -0.688 0.000 1.163 79 T CB -0.023 68.623 68.868 -0.370 0.000 1.098 79 T HN 0.667 nan 8.240 nan 0.000 0.422 80 S N -1.194 113.909 115.700 -0.995 0.000 2.655 80 S HA 0.640 5.110 4.470 -0.000 0.000 0.266 80 S C 0.286 174.712 174.600 -0.290 0.000 1.149 80 S CA -0.155 57.718 58.200 -0.545 0.000 0.818 80 S CB 1.120 64.159 63.200 -0.268 0.000 1.130 80 S HN 1.070 nan 8.310 nan 0.000 0.476 81 G N 0.511 109.255 108.800 -0.094 0.000 2.528 81 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.262 81 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.262 81 G C -0.597 174.298 174.900 -0.008 0.000 1.200 81 G CA 0.097 45.103 45.100 -0.156 0.000 0.951 81 G HN 1.137 nan 8.290 nan 0.000 0.566 82 F N 1.790 121.873 119.950 0.222 0.000 2.370 82 F HA 0.622 5.149 4.527 0.000 0.000 0.324 82 F C 1.663 177.636 175.800 0.287 0.000 1.116 82 F CA -0.436 57.705 58.000 0.235 0.000 1.123 82 F CB 0.653 39.739 39.000 0.143 0.000 1.238 82 F HN 0.433 nan 8.300 nan 0.000 0.536 83 R N 1.508 122.258 120.500 0.416 0.000 2.643 83 R HA 0.114 4.453 4.340 -0.000 0.000 0.270 83 R C -0.163 176.255 176.300 0.197 0.000 1.061 83 R CA -0.395 55.851 56.100 0.244 0.000 1.107 83 R CB 0.173 30.562 30.300 0.149 0.000 0.999 83 R HN 0.697 nan 8.270 nan 0.000 0.460 84 N N -0.811 117.984 118.700 0.158 0.000 2.604 84 N HA 0.052 4.792 4.740 -0.000 0.000 0.297 84 N C 0.061 175.580 175.510 0.014 0.000 1.266 84 N CA -0.888 52.210 53.050 0.081 0.000 0.961 84 N CB 0.481 39.024 38.487 0.093 0.000 1.166 84 N HN 0.444 nan 8.380 nan 0.000 0.601 85 S N -2.585 113.101 115.700 -0.023 0.000 2.671 85 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 85 S C -0.606 173.987 174.600 -0.013 0.000 0.951 85 S CA -0.428 57.745 58.200 -0.044 0.000 0.932 85 S CB -0.694 62.470 63.200 -0.061 0.000 0.777 85 S HN 0.509 nan 8.310 nan 0.000 0.508 86 D N 2.082 122.503 120.400 0.036 0.000 2.185 86 D HA 0.548 5.188 4.640 -0.000 0.000 0.247 86 D C 0.114 176.474 176.300 0.100 0.000 1.027 86 D CA -0.419 53.648 54.000 0.112 0.000 0.861 86 D CB 1.239 42.131 40.800 0.154 0.000 1.202 86 D HN 0.115 nan 8.370 nan 0.000 0.453 87 R N 0.952 121.571 120.500 0.198 0.000 2.710 87 R HA 0.553 4.893 4.340 -0.000 0.000 0.270 87 R C -0.881 175.646 176.300 0.379 0.000 1.021 87 R CA -0.808 55.402 56.100 0.183 0.000 0.889 87 R CB 1.941 32.266 30.300 0.043 0.000 1.243 87 R HN 0.484 nan 8.270 nan 0.000 0.464 88 I N 1.429 122.196 120.570 0.329 0.000 2.530 88 I HA 0.516 4.686 4.170 -0.000 0.000 0.297 88 I C -1.398 174.913 176.117 0.324 0.000 1.011 88 I CA -1.064 60.459 61.300 0.371 0.000 1.107 88 I CB 1.421 39.645 38.000 0.373 0.000 1.285 88 I HN 0.441 nan 8.210 nan 0.000 0.436 89 L N 8.031 129.464 121.223 0.350 0.000 2.409 89 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 89 L C -1.457 175.744 176.870 0.551 0.000 0.980 89 L CA -0.484 54.534 54.840 0.297 0.000 0.826 89 L CB 1.707 43.757 42.059 -0.015 0.000 1.268 89 L HN 0.499 nan 8.230 nan 0.000 0.407 90 Y N 0.365 120.879 120.300 0.356 0.000 2.477 90 Y HA 0.864 5.414 4.550 -0.000 0.000 0.347 90 Y C -0.161 175.726 175.900 -0.021 0.000 0.981 90 Y CA -1.408 56.852 58.100 0.268 0.000 1.033 90 Y CB 1.425 40.009 38.460 0.207 0.000 1.245 90 Y HN 0.546 nan 8.280 nan 0.000 0.455 91 S N 0.427 115.912 115.700 -0.359 0.000 2.713 91 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 91 S C 0.723 174.784 174.600 -0.897 0.000 1.161 91 S CA -0.165 57.451 58.200 -0.974 0.000 0.999 91 S CB 1.216 63.431 63.200 -1.641 0.000 1.039 91 S HN 0.951 nan 8.310 nan 0.000 0.548 92 S N -0.039 115.145 115.700 -0.858 0.000 2.474 92 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 92 S C 0.675 174.711 174.600 -0.939 0.000 0.997 92 S CA 0.784 58.467 58.200 -0.862 0.000 0.949 92 S CB -0.723 62.167 63.200 -0.516 0.000 0.766 92 S HN 0.895 nan 8.310 nan 0.000 0.517 93 D N -0.736 119.231 120.400 -0.722 0.000 2.525 93 D HA 0.059 4.699 4.640 -0.000 0.000 0.229 93 D C -0.453 175.700 176.300 -0.246 0.000 1.202 93 D CA -0.854 52.880 54.000 -0.443 0.000 0.828 93 D CB -1.314 39.348 40.800 -0.231 0.000 1.008 93 D HN 0.555 nan 8.370 nan 0.000 0.493 94 W N -0.311 120.916 121.300 -0.122 0.000 5.121 94 W HA -0.237 4.423 4.660 0.000 0.000 0.372 94 W C -0.715 175.823 176.519 0.033 0.000 1.394 94 W CA -0.573 56.754 57.345 -0.030 0.000 0.885 94 W CB -2.214 27.219 29.460 -0.046 0.000 2.520 94 W HN 0.027 nan 8.180 nan 0.000 1.455 95 L N 1.351 122.642 121.223 0.113 0.000 2.380 95 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 95 L C 0.829 177.925 176.870 0.377 0.000 1.138 95 L CA 0.024 55.004 54.840 0.233 0.000 0.832 95 L CB 0.129 42.385 42.059 0.329 0.000 1.124 95 L HN -0.080 nan 8.230 nan 0.000 0.454 96 I N 3.465 124.232 120.570 0.328 0.000 2.509 96 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 96 I C -0.582 175.697 176.117 0.270 0.000 1.020 96 I CA -0.694 60.827 61.300 0.368 0.000 1.088 96 I CB 1.448 39.602 38.000 0.257 0.000 1.267 96 I HN 0.424 nan 8.210 nan 0.000 0.430 97 Y N 3.926 124.374 120.300 0.245 0.000 2.576 97 Y HA 0.560 5.110 4.550 -0.000 0.000 0.346 97 Y C -0.087 175.891 175.900 0.130 0.000 1.018 97 Y CA -0.806 57.384 58.100 0.151 0.000 1.050 97 Y CB 2.404 40.912 38.460 0.080 0.000 1.280 97 Y HN 0.493 nan 8.280 nan 0.000 0.474 98 K N -0.460 120.065 120.400 0.207 0.000 2.443 98 K HA 0.820 5.140 4.320 -0.000 0.000 0.251 98 K C -1.476 175.122 176.600 -0.003 0.000 0.972 98 K CA -0.939 55.359 56.287 0.019 0.000 0.833 98 K CB 2.469 34.647 32.500 -0.537 0.000 1.317 98 K HN 0.523 nan 8.250 nan 0.000 0.441 99 T N 0.081 114.588 114.554 -0.078 0.000 2.916 99 T HA 0.305 4.654 4.350 -0.000 0.000 0.298 99 T C -0.012 174.605 174.700 -0.138 0.000 1.031 99 T CA -0.405 61.533 62.100 -0.270 0.000 0.993 99 T CB 1.413 69.908 68.868 -0.623 0.000 1.045 99 T HN 0.767 nan 8.240 nan 0.000 0.454 100 T N -0.075 114.403 114.554 -0.126 0.000 3.044 100 T HA 0.230 4.580 4.350 -0.000 0.000 0.260 100 T C 0.211 174.879 174.700 -0.054 0.000 1.019 100 T CA -0.092 62.005 62.100 -0.006 0.000 0.921 100 T CB -0.062 68.825 68.868 0.032 0.000 1.053 100 T HN 0.636 nan 8.240 nan 0.000 0.533 101 D N 0.309 120.634 120.400 -0.126 0.000 2.891 101 D HA 0.096 4.736 4.640 -0.000 0.000 0.312 101 D C 0.095 176.372 176.300 -0.039 0.000 1.354 101 D CA -0.770 53.184 54.000 -0.076 0.000 0.838 101 D CB -1.427 39.328 40.800 -0.074 0.000 1.117 101 D HN 0.539 nan 8.370 nan 0.000 0.473 102 H N 1.017 119.950 119.070 -0.229 0.000 2.592 102 H HA -0.296 4.260 4.556 -0.000 0.000 0.323 102 H C -0.521 174.741 175.328 -0.111 0.000 1.117 102 H CA 0.646 56.546 56.048 -0.246 0.000 1.120 102 H CB -1.250 28.498 29.762 -0.023 0.000 1.561 102 H HN 0.415 nan 8.280 nan 0.000 0.409 103 Y N -2.258 117.938 120.300 -0.174 0.000 4.409 103 Y HA -0.386 4.164 4.550 -0.000 0.000 0.228 103 Y C 1.571 177.292 175.900 -0.297 0.000 1.108 103 Y CA 1.410 59.319 58.100 -0.319 0.000 1.955 103 Y CB -2.132 36.356 38.460 0.046 0.000 1.615 103 Y HN 0.582 nan 8.280 nan 0.000 0.665 104 Q N -0.008 119.691 119.800 -0.168 0.000 2.163 104 Q HA 0.068 4.408 4.340 -0.000 0.000 0.198 104 Q C 0.933 176.846 176.000 -0.144 0.000 0.954 104 Q CA 1.459 57.218 55.803 -0.074 0.000 0.851 104 Q CB 0.369 29.086 28.738 -0.036 0.000 0.928 104 Q HN 0.598 nan 8.270 nan 0.000 0.459 105 T N -1.618 112.728 114.554 -0.347 0.000 2.903 105 T HA 0.672 5.021 4.350 -0.000 0.000 0.299 105 T C -0.914 173.510 174.700 -0.461 0.000 1.093 105 T CA -0.779 61.194 62.100 -0.212 0.000 1.002 105 T CB 1.460 70.277 68.868 -0.084 0.000 1.127 105 T HN -0.037 nan 8.240 nan 0.000 0.488 106 F N -0.262 119.702 119.950 0.024 0.000 2.599 106 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 106 F C 0.102 175.974 175.800 0.119 0.000 1.076 106 F CA -0.818 57.218 58.000 0.059 0.000 0.937 106 F CB 2.722 41.760 39.000 0.065 0.000 1.282 106 F HN 0.613 nan 8.300 nan 0.000 0.460 107 T N 1.253 115.975 114.554 0.280 0.000 2.812 107 T HA 0.268 4.618 4.350 -0.000 0.000 0.282 107 T C -0.642 174.016 174.700 -0.070 0.000 0.990 107 T CA -0.917 61.240 62.100 0.095 0.000 0.960 107 T CB 1.421 70.265 68.868 -0.039 0.000 0.948 107 T HN 0.471 nan 8.240 nan 0.000 0.438 108 K N 3.591 123.779 120.400 -0.353 0.000 2.402 108 K HA 0.206 4.526 4.320 -0.000 0.000 0.285 108 K C 1.051 177.455 176.600 -0.325 0.000 1.054 108 K CA -0.080 55.748 56.287 -0.765 0.000 1.001 108 K CB 0.028 32.131 32.500 -0.662 0.000 0.946 108 K HN 0.709 nan 8.250 nan 0.000 0.473 109 I N 0.653 121.080 120.570 -0.239 0.000 4.181 109 I HA 0.261 4.431 4.170 -0.000 0.000 0.331 109 I C 0.102 176.190 176.117 -0.048 0.000 1.312 109 I CA -0.554 60.682 61.300 -0.106 0.000 1.146 109 I CB 0.294 38.255 38.000 -0.063 0.000 1.074 109 I HN 0.283 nan 8.210 nan 0.000 0.402 110 R N 0.000 120.477 120.500 -0.039 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.109 56.100 0.016 0.000 0.921 110 R CB 0.000 30.346 30.300 0.076 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535