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 1gd7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTPLEAFQIL DLRVGRVLRA EPHEKARKPS YKLWVDLGPL GVKQSSAQIT DATA SEQUENCE ELYRPEDLVG RLVVCAVNLG AKRVAGFLSE VLVLGVPDEA GRVVLLAPDR DATA SEQUENCE EVPLGGKVF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 T N 1.809 116.379 114.554 0.026 0.000 2.845 2 T HA 0.268 4.618 4.350 -0.000 0.000 0.288 2 T C -2.116 172.609 174.700 0.042 0.000 0.980 2 T CA -1.312 60.806 62.100 0.029 0.000 1.071 2 T CB 1.824 70.708 68.868 0.028 0.000 0.941 2 T HN -0.022 nan 8.240 nan 0.000 0.487 3 P HA -0.071 nan 4.420 nan 0.000 0.217 3 P C 1.575 178.929 177.300 0.090 0.000 1.148 3 P CA 0.550 63.682 63.100 0.053 0.000 0.828 3 P CB 0.174 31.890 31.700 0.026 0.000 0.783 4 L N -0.144 121.125 121.223 0.077 0.000 2.056 4 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 4 L C 1.892 178.850 176.870 0.146 0.000 1.078 4 L CA 1.969 56.878 54.840 0.115 0.000 0.749 4 L CB -0.492 41.611 42.059 0.073 0.000 0.901 4 L HN 0.047 nan 8.230 nan 0.000 0.433 5 E N 0.040 120.295 120.200 0.092 0.000 2.106 5 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 5 E C 2.178 178.822 176.600 0.073 0.000 0.984 5 E CA 1.024 57.466 56.400 0.070 0.000 0.806 5 E CB -0.119 29.607 29.700 0.044 0.000 0.750 5 E HN 0.598 nan 8.360 nan 0.000 0.458 6 A N 1.233 124.105 122.820 0.088 0.000 1.902 6 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 6 A C 1.970 179.624 177.584 0.117 0.000 1.181 6 A CA 1.060 53.147 52.037 0.083 0.000 0.623 6 A CB -0.676 18.374 19.000 0.083 0.000 0.818 6 A HN 0.304 nan 8.150 nan 0.000 0.443 7 F N 0.644 120.603 119.950 0.014 0.000 2.134 7 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 7 F C 2.410 178.224 175.800 0.024 0.000 1.097 7 F CA 2.121 60.133 58.000 0.020 0.000 1.264 7 F CB -0.397 38.616 39.000 0.022 0.000 1.001 7 F HN 0.318 nan 8.300 nan 0.000 0.479 8 Q N -0.245 119.542 119.800 -0.021 0.000 2.230 8 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 8 Q C 2.322 178.256 176.000 -0.109 0.000 0.963 8 Q CA 1.443 57.179 55.803 -0.111 0.000 0.866 8 Q CB 0.008 28.749 28.738 0.005 0.000 0.931 8 Q HN 0.482 nan 8.270 nan 0.000 0.452 9 I N 0.112 120.647 120.570 -0.058 0.000 2.277 9 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 9 I C 0.719 176.797 176.117 -0.066 0.000 1.094 9 I CA -0.030 61.243 61.300 -0.046 0.000 1.393 9 I CB 0.133 38.125 38.000 -0.014 0.000 1.078 9 I HN 0.152 nan 8.210 nan 0.000 0.417 10 L N 1.684 122.864 121.223 -0.073 0.000 2.499 10 L HA 0.014 4.354 4.340 -0.000 0.000 0.273 10 L C -0.215 176.585 176.870 -0.117 0.000 1.195 10 L CA 0.725 55.522 54.840 -0.071 0.000 0.882 10 L CB -0.045 41.991 42.059 -0.038 0.000 1.133 10 L HN 0.019 nan 8.230 nan 0.000 0.483 11 D N 5.073 125.427 120.400 -0.077 0.000 2.441 11 D HA 0.319 4.959 4.640 -0.000 0.000 0.231 11 D C -1.074 175.196 176.300 -0.050 0.000 1.073 11 D CA -0.134 53.820 54.000 -0.076 0.000 0.850 11 D CB 0.416 41.184 40.800 -0.054 0.000 1.062 11 D HN 0.404 nan 8.370 nan 0.000 0.524 12 L N 4.369 125.561 121.223 -0.052 0.000 2.296 12 L HA 0.569 4.909 4.340 -0.000 0.000 0.286 12 L C 0.537 177.410 176.870 0.004 0.000 1.023 12 L CA -0.855 53.978 54.840 -0.013 0.000 0.812 12 L CB 1.279 43.341 42.059 0.006 0.000 1.223 12 L HN 0.095 nan 8.230 nan 0.000 0.421 13 R N 2.144 122.650 120.500 0.010 0.000 2.888 13 R HA 0.650 4.990 4.340 -0.000 0.000 0.266 13 R C -0.982 175.333 176.300 0.025 0.000 1.020 13 R CA -0.971 55.140 56.100 0.018 0.000 0.963 13 R CB 2.374 32.679 30.300 0.008 0.000 1.197 13 R HN 0.237 nan 8.270 nan 0.000 0.481 14 V N 0.750 120.683 119.914 0.032 0.000 2.439 14 V HA 0.699 4.819 4.120 -0.000 0.000 0.282 14 V C 0.641 176.750 176.094 0.025 0.000 1.039 14 V CA -0.304 62.014 62.300 0.032 0.000 0.913 14 V CB 1.509 33.356 31.823 0.040 0.000 0.983 14 V HN 0.929 nan 8.190 nan 0.000 0.460 15 G N 3.772 112.586 108.800 0.023 0.000 2.694 15 G HA2 0.713 4.673 3.960 -0.000 0.000 0.290 15 G HA3 0.713 4.673 3.960 -0.000 0.000 0.290 15 G C -1.382 173.534 174.900 0.027 0.000 1.386 15 G CA -0.975 44.140 45.100 0.025 0.000 0.872 15 G HN 0.696 nan 8.290 nan 0.000 0.475 16 R N 0.397 120.916 120.500 0.033 0.000 2.480 16 R HA 0.581 4.921 4.340 -0.000 0.000 0.306 16 R C -0.915 175.415 176.300 0.049 0.000 0.958 16 R CA -0.511 55.610 56.100 0.035 0.000 0.861 16 R CB 1.840 32.159 30.300 0.032 0.000 1.171 16 R HN 0.328 nan 8.270 nan 0.000 0.445 17 V N 6.638 126.580 119.914 0.046 0.000 2.572 17 V HA 0.053 4.173 4.120 -0.000 0.000 0.291 17 V C 0.972 177.108 176.094 0.071 0.000 1.039 17 V CA 0.264 62.605 62.300 0.068 0.000 1.055 17 V CB 1.174 33.026 31.823 0.048 0.000 0.969 17 V HN 0.856 nan 8.190 nan 0.000 0.482 18 L N 3.706 124.993 121.223 0.106 0.000 2.717 18 L HA 0.400 4.740 4.340 -0.000 0.000 0.239 18 L C 0.911 177.815 176.870 0.056 0.000 1.086 18 L CA 0.191 55.073 54.840 0.070 0.000 0.897 18 L CB 0.445 42.544 42.059 0.067 0.000 1.214 18 L HN 0.566 nan 8.230 nan 0.000 0.508 19 R N 0.815 121.403 120.500 0.147 0.000 2.533 19 R HA 0.685 5.024 4.340 -0.000 0.000 0.288 19 R C -1.742 174.742 176.300 0.307 0.000 1.039 19 R CA -0.266 55.907 56.100 0.121 0.000 0.909 19 R CB 2.089 32.321 30.300 -0.114 0.000 1.195 19 R HN -0.039 nan 8.270 nan 0.000 0.438 20 A N 4.037 126.934 122.820 0.127 0.000 2.353 20 A HA 0.552 4.872 4.320 -0.000 0.000 0.299 20 A C -1.269 176.303 177.584 -0.019 0.000 1.089 20 A CA -0.616 51.451 52.037 0.049 0.000 0.736 20 A CB 1.391 20.307 19.000 -0.141 0.000 1.195 20 A HN 0.796 nan 8.150 nan 0.000 0.447 21 E N 2.419 122.658 120.200 0.065 0.000 2.314 21 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 21 E C -2.882 173.771 176.600 0.088 0.000 0.884 21 E CA -2.144 54.283 56.400 0.046 0.000 0.753 21 E CB 2.589 32.366 29.700 0.129 0.000 1.213 21 E HN 0.341 nan 8.360 nan 0.000 0.432 22 P HA -0.106 nan 4.420 nan 0.000 0.261 22 P C -0.593 176.805 177.300 0.164 0.000 1.183 22 P CA 0.362 63.605 63.100 0.239 0.000 0.761 22 P CB 0.231 32.033 31.700 0.169 0.000 0.785 23 H N 4.925 124.025 119.070 0.050 0.000 2.640 23 H HA 0.056 4.612 4.556 -0.000 0.000 0.220 23 H C 1.090 176.409 175.328 -0.014 0.000 1.852 23 H CA -0.013 56.007 56.048 -0.048 0.000 1.275 23 H CB -0.393 29.291 29.762 -0.130 0.000 1.675 23 H HN 0.426 nan 8.280 nan 0.000 0.523 24 E N 1.406 121.718 120.200 0.187 0.000 2.086 24 E HA -0.301 4.049 4.350 -0.000 0.000 0.205 24 E C 1.718 178.378 176.600 0.100 0.000 1.027 24 E CA 1.106 57.575 56.400 0.115 0.000 0.830 24 E CB 0.098 29.855 29.700 0.093 0.000 0.751 24 E HN 0.468 nan 8.360 nan 0.000 0.456 25 K N 0.894 121.395 120.400 0.168 0.000 2.211 25 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 25 K C 0.666 177.274 176.600 0.013 0.000 1.047 25 K CA 0.703 57.063 56.287 0.122 0.000 0.935 25 K CB 0.025 32.642 32.500 0.195 0.000 0.728 25 K HN 0.069 nan 8.250 nan 0.000 0.452 26 A N 0.770 123.505 122.820 -0.141 0.000 2.354 26 A HA 0.204 4.524 4.320 -0.000 0.000 0.269 26 A C 0.555 178.045 177.584 -0.155 0.000 1.109 26 A CA -0.489 51.363 52.037 -0.308 0.000 0.800 26 A CB 0.742 19.302 19.000 -0.733 0.000 1.045 26 A HN 0.166 nan 8.150 nan 0.000 0.489 27 R N 0.651 121.081 120.500 -0.117 0.000 2.161 27 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 27 R C -0.135 176.117 176.300 -0.079 0.000 1.055 27 R CA 0.991 57.046 56.100 -0.075 0.000 0.996 27 R CB -0.250 30.020 30.300 -0.050 0.000 0.901 27 R HN 0.690 nan 8.270 nan 0.000 0.456 28 K N 1.741 122.080 120.400 -0.103 0.000 2.267 28 K HA 0.254 4.573 4.320 -0.000 0.000 0.282 28 K C -2.457 174.072 176.600 -0.118 0.000 1.078 28 K CA -1.910 54.321 56.287 -0.093 0.000 0.903 28 K CB 0.875 33.324 32.500 -0.085 0.000 1.111 28 K HN -0.176 nan 8.250 nan 0.000 0.475 29 P HA -0.172 nan 4.420 nan 0.000 0.255 29 P C -0.748 176.445 177.300 -0.178 0.000 1.151 29 P CA 0.750 63.775 63.100 -0.126 0.000 0.767 29 P CB 0.341 31.973 31.700 -0.113 0.000 0.736 30 S N 2.429 118.019 115.700 -0.183 0.000 2.656 30 S HA 0.604 5.074 4.470 -0.000 0.000 0.273 30 S C -1.525 173.018 174.600 -0.095 0.000 1.168 30 S CA -0.911 57.175 58.200 -0.190 0.000 0.817 30 S CB 1.214 64.345 63.200 -0.116 0.000 1.146 30 S HN 0.274 nan 8.310 nan 0.000 0.475 31 Y N 0.242 120.539 120.300 -0.004 0.000 2.429 31 Y HA 0.507 5.057 4.550 -0.000 0.000 0.342 31 Y C 0.098 175.882 175.900 -0.194 0.000 1.004 31 Y CA -1.158 56.915 58.100 -0.044 0.000 1.075 31 Y CB 2.057 40.504 38.460 -0.020 0.000 1.214 31 Y HN 0.478 nan 8.280 nan 0.000 0.455 32 K N 4.426 124.711 120.400 -0.191 0.000 2.248 32 K HA 0.475 4.795 4.320 -0.000 0.000 0.281 32 K C -1.181 175.166 176.600 -0.422 0.000 1.054 32 K CA -0.204 55.568 56.287 -0.858 0.000 0.903 32 K CB 0.852 32.656 32.500 -1.160 0.000 1.077 32 K HN 0.446 nan 8.250 nan 0.000 0.474 33 L N 2.362 123.330 121.223 -0.425 0.000 2.354 33 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 33 L C -0.659 176.080 176.870 -0.217 0.000 1.005 33 L CA -0.971 53.812 54.840 -0.096 0.000 0.819 33 L CB 1.672 43.733 42.059 0.003 0.000 1.311 33 L HN 0.493 nan 8.230 nan 0.000 0.423 34 W N 2.668 124.021 121.300 0.087 0.000 2.475 34 W HA 0.534 5.194 4.660 -0.000 0.000 0.320 34 W C -1.182 175.363 176.519 0.043 0.000 1.022 34 W CA -0.572 56.822 57.345 0.081 0.000 1.240 34 W CB 2.152 31.650 29.460 0.063 0.000 1.328 34 W HN 0.094 nan 8.180 nan 0.000 0.439 35 V N 2.494 122.507 119.914 0.165 0.000 2.398 35 V HA 0.096 4.216 4.120 -0.000 0.000 0.286 35 V C -0.080 176.069 176.094 0.093 0.000 1.026 35 V CA -0.561 61.802 62.300 0.105 0.000 0.868 35 V CB 1.807 33.661 31.823 0.051 0.000 0.982 35 V HN 0.337 nan 8.190 nan 0.000 0.443 36 D N 4.408 124.855 120.400 0.079 0.000 2.339 36 D HA 0.310 4.950 4.640 -0.000 0.000 0.241 36 D C 0.056 176.381 176.300 0.041 0.000 1.183 36 D CA -0.051 53.985 54.000 0.060 0.000 0.859 36 D CB 1.136 41.967 40.800 0.052 0.000 1.067 36 D HN 0.490 nan 8.370 nan 0.000 0.484 37 L N 4.046 125.289 121.223 0.034 0.000 3.034 37 L HA 0.347 4.687 4.340 -0.000 0.000 0.245 37 L C 1.731 178.611 176.870 0.018 0.000 1.295 37 L CA -0.313 54.540 54.840 0.023 0.000 1.068 37 L CB 0.062 42.131 42.059 0.017 0.000 1.426 37 L HN 0.695 nan 8.230 nan 0.000 0.531 38 G N 1.810 110.621 108.800 0.020 0.000 2.672 38 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.332 38 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.332 38 G C -0.903 174.003 174.900 0.010 0.000 1.213 38 G CA 0.472 45.581 45.100 0.014 0.000 0.980 38 G HN 0.378 nan 8.290 nan 0.000 0.548 39 P HA 0.018 nan 4.420 nan 0.000 0.221 39 P C 1.973 179.274 177.300 0.001 0.000 1.145 39 P CA 1.507 64.608 63.100 0.001 0.000 0.795 39 P CB -0.146 31.552 31.700 -0.004 0.000 0.775 40 L N -1.869 119.356 121.223 0.003 0.000 2.554 40 L HA 0.171 4.511 4.340 -0.000 0.000 0.226 40 L C 1.586 178.461 176.870 0.008 0.000 1.137 40 L CA 0.520 55.362 54.840 0.002 0.000 0.863 40 L CB -1.056 41.003 42.059 0.000 0.000 0.985 40 L HN 0.120 nan 8.230 nan 0.000 0.451 41 G N 0.223 109.032 108.800 0.014 0.000 2.553 41 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 41 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 41 G C -0.332 174.589 174.900 0.035 0.000 1.277 41 G CA -0.410 44.703 45.100 0.022 0.000 0.910 41 G HN -0.077 nan 8.290 nan 0.000 0.576 42 V N 2.138 122.082 119.914 0.049 0.000 2.465 42 V HA 0.634 4.754 4.120 -0.000 0.000 0.279 42 V C 0.136 176.265 176.094 0.059 0.000 1.045 42 V CA -0.324 62.024 62.300 0.079 0.000 0.938 42 V CB 1.502 33.403 31.823 0.131 0.000 0.986 42 V HN 0.675 nan 8.190 nan 0.000 0.467 43 K N 3.862 124.288 120.400 0.044 0.000 2.371 43 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 43 K C -0.693 175.873 176.600 -0.056 0.000 0.934 43 K CA -0.627 55.654 56.287 -0.011 0.000 0.798 43 K CB 2.579 35.070 32.500 -0.015 0.000 1.204 43 K HN 0.698 nan 8.250 nan 0.000 0.427 44 Q N 0.327 120.032 119.800 -0.158 0.000 2.205 44 Q HA 0.601 4.941 4.340 -0.000 0.000 0.249 44 Q C -0.508 175.428 176.000 -0.107 0.000 0.948 44 Q CA -0.803 54.828 55.803 -0.287 0.000 0.895 44 Q CB 1.900 30.280 28.738 -0.596 0.000 1.249 44 Q HN 0.510 nan 8.270 nan 0.000 0.458 45 S N 0.088 115.806 115.700 0.031 0.000 2.548 45 S HA 0.276 4.746 4.470 -0.000 0.000 0.278 45 S C -1.669 172.997 174.600 0.110 0.000 1.150 45 S CA -0.660 57.595 58.200 0.093 0.000 0.907 45 S CB 1.751 64.960 63.200 0.014 0.000 1.108 45 S HN 0.472 nan 8.310 nan 0.000 0.459 46 S N 3.039 118.822 115.700 0.138 0.000 2.423 46 S HA 0.720 5.190 4.470 -0.000 0.000 0.317 46 S C -0.199 174.421 174.600 0.033 0.000 1.065 46 S CA -0.175 58.068 58.200 0.071 0.000 1.111 46 S CB 0.014 63.343 63.200 0.216 0.000 0.968 46 S HN 1.082 nan 8.310 nan 0.000 0.474 47 A N 4.859 127.687 122.820 0.013 0.000 2.318 47 A HA 0.522 4.842 4.320 -0.000 0.000 0.324 47 A C 0.081 177.630 177.584 -0.058 0.000 1.170 47 A CA -0.742 51.292 52.037 -0.006 0.000 0.810 47 A CB 0.818 19.824 19.000 0.011 0.000 1.198 47 A HN 0.819 nan 8.150 nan 0.000 0.484 48 Q N 2.720 122.475 119.800 -0.074 0.000 3.207 48 Q HA 0.203 4.543 4.340 -0.000 0.000 0.335 48 Q C 0.000 175.940 176.000 -0.101 0.000 1.374 48 Q CA 0.149 55.881 55.803 -0.117 0.000 1.023 48 Q CB -0.536 28.152 28.738 -0.083 0.000 1.576 48 Q HN 0.785 nan 8.270 nan 0.000 0.515 49 I N -2.365 118.127 120.570 -0.131 0.000 3.531 49 I HA 0.179 4.349 4.170 -0.000 0.000 0.341 49 I C 1.077 177.195 176.117 0.001 0.000 1.550 49 I CA -0.368 60.939 61.300 0.012 0.000 1.087 49 I CB 0.154 38.159 38.000 0.009 0.000 1.408 49 I HN -0.033 nan 8.210 nan 0.000 0.484 50 T N -1.329 113.045 114.554 -0.301 0.000 2.951 50 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 50 T C 0.563 175.241 174.700 -0.037 0.000 1.073 50 T CA 0.590 62.465 62.100 -0.374 0.000 1.134 50 T CB -0.556 68.026 68.868 -0.476 0.000 0.884 50 T HN 0.591 nan 8.240 nan 0.000 0.479 51 E N 1.900 122.096 120.200 -0.008 0.000 2.194 51 E HA 0.644 4.994 4.350 -0.000 0.000 0.284 51 E C 0.445 177.053 176.600 0.012 0.000 1.035 51 E CA -0.525 55.877 56.400 0.003 0.000 0.836 51 E CB 0.905 30.600 29.700 -0.008 0.000 1.070 51 E HN 0.250 nan 8.360 nan 0.000 0.401 52 L N 0.233 121.407 121.223 -0.082 0.000 3.271 52 L HA -0.250 4.090 4.340 -0.000 0.000 0.429 52 L C -0.739 175.779 176.870 -0.587 0.000 0.724 52 L CA 0.945 55.588 54.840 -0.327 0.000 2.742 52 L CB -1.468 40.339 42.059 -0.419 0.000 0.986 52 L HN 0.602 nan 8.230 nan 0.000 0.656 53 Y N -0.026 120.335 120.300 0.102 0.000 2.406 53 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 53 Y C 0.468 176.520 175.900 0.254 0.000 0.975 53 Y CA -0.691 57.503 58.100 0.157 0.000 1.056 53 Y CB 1.450 40.022 38.460 0.186 0.000 1.210 53 Y HN -0.104 nan 8.280 nan 0.000 0.448 54 R N 3.360 124.018 120.500 0.264 0.000 2.532 54 R HA 0.319 4.659 4.340 -0.000 0.000 0.295 54 R C -2.017 174.270 176.300 -0.021 0.000 0.968 54 R CA -1.946 54.247 56.100 0.156 0.000 0.916 54 R CB 1.277 31.625 30.300 0.079 0.000 1.124 54 R HN 0.352 nan 8.270 nan 0.000 0.463 55 P HA -0.256 nan 4.420 nan 0.000 0.218 55 P C 0.154 177.366 177.300 -0.147 0.000 1.152 55 P CA 1.542 64.403 63.100 -0.398 0.000 0.857 55 P CB 0.265 31.718 31.700 -0.412 0.000 0.787 56 E N -0.779 119.377 120.200 -0.074 0.000 2.110 56 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 56 E C 1.614 178.215 176.600 0.002 0.000 0.988 56 E CA 1.028 57.411 56.400 -0.029 0.000 0.804 56 E CB -0.670 29.022 29.700 -0.012 0.000 0.745 56 E HN 0.365 nan 8.360 nan 0.000 0.458 57 D N 0.928 121.347 120.400 0.032 0.000 2.149 57 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 57 D C 2.127 178.480 176.300 0.087 0.000 0.972 57 D CA 0.806 54.855 54.000 0.082 0.000 0.835 57 D CB 0.049 40.940 40.800 0.152 0.000 0.966 57 D HN 0.205 nan 8.370 nan 0.000 0.476 58 L N 0.986 122.244 121.223 0.059 0.000 2.056 58 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 58 L C 0.989 177.869 176.870 0.017 0.000 1.078 58 L CA 0.331 55.189 54.840 0.029 0.000 0.749 58 L CB -0.411 41.641 42.059 -0.012 0.000 0.901 58 L HN -0.190 nan 8.230 nan 0.000 0.433 59 V N 1.480 121.396 119.914 0.003 0.000 2.509 59 V HA 0.116 4.236 4.120 -0.000 0.000 0.297 59 V C 1.326 177.430 176.094 0.016 0.000 1.014 59 V CA 1.262 63.568 62.300 0.009 0.000 1.127 59 V CB -0.013 31.806 31.823 -0.007 0.000 0.925 59 V HN 0.691 nan 8.190 nan 0.000 0.480 60 G N 4.308 113.121 108.800 0.021 0.000 2.176 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 60 G C 0.231 175.146 174.900 0.025 0.000 0.979 60 G CA 0.291 45.404 45.100 0.021 0.000 0.641 60 G HN 0.977 nan 8.290 nan 0.000 0.530 61 R N 0.136 120.653 120.500 0.028 0.000 2.536 61 R HA 0.785 5.125 4.340 -0.000 0.000 0.279 61 R C 0.190 176.504 176.300 0.022 0.000 1.001 61 R CA -0.994 55.123 56.100 0.029 0.000 1.027 61 R CB 1.049 31.370 30.300 0.036 0.000 1.096 61 R HN 0.153 nan 8.270 nan 0.000 0.502 62 L N 2.487 123.723 121.223 0.023 0.000 2.371 62 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 62 L C -0.241 176.635 176.870 0.009 0.000 1.124 62 L CA -0.653 54.199 54.840 0.020 0.000 0.816 62 L CB 1.477 43.550 42.059 0.024 0.000 1.129 62 L HN 0.470 nan 8.230 nan 0.000 0.448 63 V N 3.155 123.073 119.914 0.006 0.000 3.114 63 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 63 V C -1.014 175.082 176.094 0.003 0.000 1.168 63 V CA -0.657 61.638 62.300 -0.008 0.000 1.015 63 V CB 3.031 34.841 31.823 -0.021 0.000 1.050 63 V HN 0.441 nan 8.190 nan 0.000 0.433 64 V N 3.317 123.232 119.914 0.000 0.000 2.495 64 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 64 V C -0.554 175.543 176.094 0.005 0.000 1.031 64 V CA -0.308 61.998 62.300 0.011 0.000 0.871 64 V CB 1.029 32.863 31.823 0.019 0.000 0.988 64 V HN 0.965 nan 8.190 nan 0.000 0.432 65 C N 4.724 124.029 119.300 0.007 0.000 2.614 65 C HA 0.907 5.367 4.460 -0.000 0.000 0.320 65 C C 0.626 175.617 174.990 0.002 0.000 1.200 65 C CA -0.456 58.563 59.018 0.003 0.000 1.700 65 C CB 1.214 28.954 27.740 0.001 0.000 2.275 65 C HN 1.253 nan 8.230 nan 0.000 0.492 66 A N 1.513 124.333 122.820 0.000 0.000 2.316 66 A HA 0.516 4.836 4.320 -0.000 0.000 0.311 66 A C 0.840 178.419 177.584 -0.008 0.000 1.339 66 A CA -0.126 51.909 52.037 -0.003 0.000 0.960 66 A CB 0.124 19.124 19.000 0.001 0.000 1.152 66 A HN 1.596 nan 8.150 nan 0.000 0.547 67 V N 0.798 120.704 119.914 -0.012 0.000 3.125 67 V HA 0.032 4.152 4.120 -0.000 0.000 0.249 67 V C 1.144 177.227 176.094 -0.018 0.000 1.113 67 V CA 1.247 63.538 62.300 -0.015 0.000 1.106 67 V CB -0.478 31.337 31.823 -0.013 0.000 0.768 67 V HN 0.841 nan 8.190 nan 0.000 0.468 68 N N 1.270 119.958 118.700 -0.021 0.000 2.322 68 N HA 0.181 4.921 4.740 -0.000 0.000 0.216 68 N C 0.140 175.639 175.510 -0.018 0.000 1.144 68 N CA -0.084 52.954 53.050 -0.021 0.000 0.830 68 N CB -0.300 38.172 38.487 -0.026 0.000 1.034 68 N HN 0.551 nan 8.380 nan 0.000 0.484 69 L N -0.122 121.092 121.223 -0.015 0.000 2.399 69 L HA 0.482 4.822 4.340 -0.000 0.000 0.265 69 L C 1.208 178.070 176.870 -0.014 0.000 1.089 69 L CA -1.165 53.667 54.840 -0.012 0.000 0.802 69 L CB 0.754 42.808 42.059 -0.008 0.000 1.180 69 L HN 0.043 nan 8.230 nan 0.000 0.454 70 G N 0.483 109.276 108.800 -0.012 0.000 2.491 70 G HA2 0.368 4.328 3.960 -0.000 0.000 0.238 70 G HA3 0.368 4.328 3.960 -0.000 0.000 0.238 70 G C -0.001 174.888 174.900 -0.017 0.000 1.277 70 G CA -0.197 44.894 45.100 -0.015 0.000 0.851 70 G HN 0.784 nan 8.290 nan 0.000 0.573 71 A N 1.814 124.619 122.820 -0.025 0.000 2.351 71 A HA 0.662 4.981 4.320 -0.000 0.000 0.257 71 A C 0.278 177.847 177.584 -0.024 0.000 1.087 71 A CA -0.146 51.871 52.037 -0.032 0.000 0.798 71 A CB 0.625 19.595 19.000 -0.050 0.000 1.033 71 A HN 0.506 nan 8.150 nan 0.000 0.488 72 K N 1.347 121.736 120.400 -0.018 0.000 2.422 72 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 72 K C -0.841 175.764 176.600 0.007 0.000 0.933 72 K CA -0.563 55.722 56.287 -0.003 0.000 0.798 72 K CB 1.891 34.395 32.500 0.007 0.000 1.238 72 K HN 0.751 nan 8.250 nan 0.000 0.428 73 R N 1.100 121.608 120.500 0.014 0.000 2.265 73 R HA 0.399 4.739 4.340 -0.000 0.000 0.314 73 R C -0.442 175.905 176.300 0.078 0.000 1.053 73 R CA -0.675 55.447 56.100 0.038 0.000 0.931 73 R CB 0.902 31.216 30.300 0.024 0.000 1.024 73 R HN 0.177 nan 8.270 nan 0.000 0.457 74 V N 2.546 122.557 119.914 0.161 0.000 2.349 74 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 74 V C 0.334 176.556 176.094 0.212 0.000 1.014 74 V CA -0.477 61.911 62.300 0.146 0.000 0.826 74 V CB 1.237 33.154 31.823 0.158 0.000 1.009 74 V HN 1.015 nan 8.190 nan 0.000 0.431 75 A N 4.229 127.108 122.820 0.098 0.000 2.610 75 A HA 0.038 4.358 4.320 -0.000 0.000 0.299 75 A C 1.848 179.584 177.584 0.253 0.000 1.487 75 A CA 1.348 53.465 52.037 0.133 0.000 0.743 75 A CB -1.478 17.554 19.000 0.054 0.000 1.070 75 A HN 2.530 nan 8.150 nan 0.000 0.439 76 G N -1.989 106.916 108.800 0.176 0.000 2.396 76 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 76 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 76 G C 0.356 175.359 174.900 0.171 0.000 1.069 76 G CA 0.649 45.840 45.100 0.152 0.000 0.633 76 G HN 2.092 nan 8.290 nan 0.000 0.517 77 F N 2.634 122.642 119.950 0.097 0.000 2.484 77 F HA 0.581 5.108 4.527 -0.000 0.000 0.360 77 F C 0.677 176.482 175.800 0.009 0.000 1.101 77 F CA -0.730 57.276 58.000 0.010 0.000 1.251 77 F CB 0.637 39.580 39.000 -0.095 0.000 1.132 77 F HN 0.137 nan 8.300 nan 0.000 0.570 78 L N 6.104 126.983 121.223 -0.574 0.000 2.260 78 L HA 0.259 4.599 4.340 -0.000 0.000 0.289 78 L C -0.385 176.257 176.870 -0.380 0.000 1.057 78 L CA -0.069 54.555 54.840 -0.360 0.000 0.811 78 L CB 0.894 42.759 42.059 -0.323 0.000 1.184 78 L HN 0.580 nan 8.230 nan 0.000 0.429 79 S N 4.175 119.830 115.700 -0.076 0.000 2.409 79 S HA 0.192 4.662 4.470 -0.000 0.000 0.308 79 S C 0.909 175.480 174.600 -0.048 0.000 1.080 79 S CA -0.521 57.682 58.200 0.006 0.000 1.081 79 S CB 0.514 63.766 63.200 0.087 0.000 1.009 79 S HN 0.661 nan 8.310 nan 0.000 0.502 80 E N 1.914 122.063 120.200 -0.084 0.000 2.122 80 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 80 E C 0.811 177.388 176.600 -0.037 0.000 0.977 80 E CA 0.531 56.890 56.400 -0.068 0.000 0.820 80 E CB 0.128 29.774 29.700 -0.089 0.000 0.770 80 E HN 0.563 nan 8.360 nan 0.000 0.462 81 V N -1.048 118.850 119.914 -0.028 0.000 3.074 81 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 81 V C -0.905 175.186 176.094 -0.005 0.000 1.117 81 V CA -1.337 60.954 62.300 -0.015 0.000 1.014 81 V CB 1.979 33.794 31.823 -0.013 0.000 1.057 81 V HN 0.014 nan 8.190 nan 0.000 0.438 82 L N 2.248 123.469 121.223 -0.004 0.000 2.298 82 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 82 L C -0.394 176.473 176.870 -0.004 0.000 1.013 82 L CA -0.247 54.593 54.840 -0.001 0.000 0.824 82 L CB 1.542 43.601 42.059 -0.000 0.000 1.221 82 L HN 0.687 nan 8.230 nan 0.000 0.418 83 V N 6.451 126.360 119.914 -0.008 0.000 2.455 83 V HA 0.208 4.328 4.120 -0.000 0.000 0.273 83 V C 0.376 176.458 176.094 -0.019 0.000 1.045 83 V CA -0.337 61.953 62.300 -0.017 0.000 0.976 83 V CB 0.911 32.716 31.823 -0.030 0.000 0.993 83 V HN 0.557 nan 8.190 nan 0.000 0.475 84 L N 5.154 126.369 121.223 -0.014 0.000 2.326 84 L HA 0.778 5.118 4.340 -0.000 0.000 0.278 84 L C 0.809 177.672 176.870 -0.012 0.000 1.092 84 L CA 0.221 55.057 54.840 -0.007 0.000 0.810 84 L CB 1.012 43.075 42.059 0.006 0.000 1.153 84 L HN 0.788 nan 8.230 nan 0.000 0.439 85 G N 1.591 110.389 108.800 -0.003 0.000 2.827 85 G HA2 0.644 4.604 3.960 -0.000 0.000 0.296 85 G HA3 0.644 4.604 3.960 -0.000 0.000 0.296 85 G C -1.923 172.989 174.900 0.019 0.000 1.362 85 G CA -0.452 44.652 45.100 0.007 0.000 0.809 85 G HN 0.391 nan 8.290 nan 0.000 0.522 86 V N 1.149 121.081 119.914 0.032 0.000 2.932 86 V HA 0.723 4.843 4.120 -0.000 0.000 0.307 86 V C -2.449 173.667 176.094 0.036 0.000 1.147 86 V CA -1.857 60.460 62.300 0.028 0.000 0.951 86 V CB 2.959 34.797 31.823 0.026 0.000 1.031 86 V HN 0.681 nan 8.190 nan 0.000 0.426 87 P HA 0.310 nan 4.420 nan 0.000 0.279 87 P C -1.167 176.147 177.300 0.024 0.000 1.239 87 P CA 0.007 63.123 63.100 0.026 0.000 0.789 87 P CB 1.089 32.799 31.700 0.016 0.000 0.933 88 D N 0.995 121.410 120.400 0.024 0.000 2.425 88 D HA 0.010 4.650 4.640 -0.000 0.000 0.274 88 D C 1.146 177.451 176.300 0.009 0.000 1.242 88 D CA -0.369 53.640 54.000 0.016 0.000 1.060 88 D CB -0.048 40.760 40.800 0.013 0.000 1.112 88 D HN 0.391 nan 8.370 nan 0.000 0.561 89 E N -0.902 119.301 120.200 0.004 0.000 2.153 89 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 89 E C 1.672 178.272 176.600 0.000 0.000 0.988 89 E CA 0.984 57.385 56.400 0.002 0.000 0.811 89 E CB -0.194 29.505 29.700 -0.001 0.000 0.746 89 E HN 0.531 nan 8.360 nan 0.000 0.466 90 A N -0.303 122.517 122.820 -0.001 0.000 2.238 90 A HA 0.188 4.508 4.320 -0.000 0.000 0.208 90 A C 1.674 179.258 177.584 -0.001 0.000 1.177 90 A CA 1.129 53.164 52.037 -0.003 0.000 0.804 90 A CB -0.185 18.811 19.000 -0.006 0.000 0.823 90 A HN 0.414 nan 8.150 nan 0.000 0.482 91 G N -0.938 107.864 108.800 0.003 0.000 2.175 91 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 91 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 91 G C 0.340 175.245 174.900 0.009 0.000 0.982 91 G CA 0.179 45.281 45.100 0.004 0.000 0.641 91 G HN 0.618 nan 8.290 nan 0.000 0.527 92 R N 0.054 120.562 120.500 0.012 0.000 2.490 92 R HA 0.461 4.801 4.340 -0.000 0.000 0.280 92 R C 0.552 176.883 176.300 0.051 0.000 1.077 92 R CA -0.424 55.690 56.100 0.024 0.000 1.065 92 R CB 1.281 31.591 30.300 0.015 0.000 1.003 92 R HN 0.073 nan 8.270 nan 0.000 0.470 93 V N 4.077 124.035 119.914 0.074 0.000 2.521 93 V HA 0.041 4.161 4.120 -0.000 0.000 0.286 93 V C 0.163 176.381 176.094 0.206 0.000 1.034 93 V CA 0.036 62.396 62.300 0.100 0.000 1.045 93 V CB 1.155 33.020 31.823 0.070 0.000 0.974 93 V HN 0.425 nan 8.190 nan 0.000 0.480 94 V N 7.090 127.102 119.914 0.164 0.000 2.370 94 V HA 0.370 4.490 4.120 -0.000 0.000 0.283 94 V C 0.192 176.377 176.094 0.151 0.000 1.023 94 V CA -0.559 61.876 62.300 0.225 0.000 0.857 94 V CB 1.527 33.427 31.823 0.129 0.000 0.985 94 V HN 0.631 nan 8.190 nan 0.000 0.443 95 L N 5.340 126.652 121.223 0.148 0.000 2.461 95 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 95 L C -0.012 176.875 176.870 0.028 0.000 1.197 95 L CA -0.036 54.789 54.840 -0.025 0.000 0.836 95 L CB 0.550 42.470 42.059 -0.232 0.000 1.105 95 L HN 0.429 nan 8.230 nan 0.000 0.477 96 L N 2.195 123.419 121.223 0.003 0.000 2.399 96 L HA 0.815 5.155 4.340 -0.000 0.000 0.265 96 L C 0.044 176.921 176.870 0.011 0.000 1.089 96 L CA -0.382 54.468 54.840 0.016 0.000 0.802 96 L CB 1.534 43.600 42.059 0.013 0.000 1.180 96 L HN 0.776 nan 8.230 nan 0.000 0.454 97 A N 1.677 124.509 122.820 0.020 0.000 2.597 97 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 97 A C -2.819 174.778 177.584 0.022 0.000 1.057 97 A CA -0.957 51.092 52.037 0.021 0.000 0.674 97 A CB 0.665 19.681 19.000 0.027 0.000 1.278 97 A HN 0.479 nan 8.150 nan 0.000 0.416 98 P HA 0.399 nan 4.420 nan 0.000 0.274 98 P C -0.136 177.177 177.300 0.021 0.000 1.231 98 P CA -0.216 62.897 63.100 0.022 0.000 0.790 98 P CB 0.624 32.342 31.700 0.030 0.000 0.951 99 D N 0.099 120.509 120.400 0.017 0.000 2.158 99 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 99 D C 0.987 177.299 176.300 0.020 0.000 0.995 99 D CA 1.502 55.512 54.000 0.016 0.000 0.846 99 D CB 0.165 40.972 40.800 0.012 0.000 0.941 99 D HN 0.468 nan 8.370 nan 0.000 0.456 100 R N -0.625 119.889 120.500 0.022 0.000 2.846 100 R HA 0.467 4.806 4.340 -0.000 0.000 0.263 100 R C -0.660 175.655 176.300 0.026 0.000 1.080 100 R CA -0.786 55.328 56.100 0.023 0.000 0.961 100 R CB 0.711 31.024 30.300 0.022 0.000 1.231 100 R HN -0.314 nan 8.270 nan 0.000 0.465 101 E N 0.524 120.739 120.200 0.025 0.000 2.414 101 E HA 0.270 4.620 4.350 -0.000 0.000 0.263 101 E C -1.167 175.450 176.600 0.029 0.000 1.000 101 E CA 0.088 56.503 56.400 0.025 0.000 0.914 101 E CB 0.848 30.561 29.700 0.022 0.000 0.948 101 E HN 0.419 nan 8.360 nan 0.000 0.444 102 V N 5.183 125.116 119.914 0.031 0.000 3.188 102 V HA 0.381 4.501 4.120 -0.000 0.000 0.305 102 V C -2.301 173.812 176.094 0.032 0.000 1.232 102 V CA -1.847 60.475 62.300 0.036 0.000 1.043 102 V CB 2.268 34.120 31.823 0.048 0.000 1.068 102 V HN 0.746 nan 8.190 nan 0.000 0.439 103 P HA 0.239 nan 4.420 nan 0.000 0.264 103 P C -0.641 176.675 177.300 0.025 0.000 1.193 103 P CA 0.033 63.147 63.100 0.024 0.000 0.763 103 P CB 0.216 31.928 31.700 0.020 0.000 0.810 104 L N 2.120 123.356 121.223 0.022 0.000 2.456 104 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 104 L C 1.709 178.589 176.870 0.018 0.000 1.189 104 L CA 0.585 55.438 54.840 0.022 0.000 0.846 104 L CB -0.311 41.761 42.059 0.021 0.000 1.111 104 L HN 0.809 nan 8.230 nan 0.000 0.475 105 G N 1.756 110.567 108.800 0.018 0.000 2.176 105 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 105 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 105 G C 0.572 175.479 174.900 0.012 0.000 0.979 105 G CA -0.187 44.920 45.100 0.012 0.000 0.641 105 G HN 1.050 nan 8.290 nan 0.000 0.530 106 G N 0.032 108.847 108.800 0.024 0.000 2.491 106 G HA2 0.420 4.380 3.960 -0.000 0.000 0.238 106 G HA3 0.420 4.380 3.960 -0.000 0.000 0.238 106 G C 0.056 174.983 174.900 0.046 0.000 1.277 106 G CA 0.286 45.406 45.100 0.034 0.000 0.851 106 G HN 0.476 nan 8.290 nan 0.000 0.573 107 K N 0.751 121.177 120.400 0.044 0.000 2.156 107 K HA 0.379 4.699 4.320 -0.000 0.000 0.271 107 K C -0.042 176.677 176.600 0.199 0.000 0.995 107 K CA -0.565 55.757 56.287 0.059 0.000 0.890 107 K CB 1.645 34.139 32.500 -0.010 0.000 1.073 107 K HN 0.235 nan 8.250 nan 0.000 0.454 108 V N 5.985 125.999 119.914 0.167 0.000 2.555 108 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 108 V C -0.180 176.119 176.094 0.343 0.000 1.044 108 V CA 0.184 62.621 62.300 0.228 0.000 1.026 108 V CB -0.393 31.503 31.823 0.121 0.000 0.981 108 V HN 0.694 nan 8.190 nan 0.000 0.480 109 F N 0.000 120.025 119.950 0.124 0.000 2.286 109 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 109 F CA 0.000 58.138 58.000 0.230 0.000 1.383 109 F CB 0.000 39.074 39.000 0.124 0.000 1.145 109 F HN 0.000 nan 8.300 nan 0.000 0.574