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 1aa2_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSAKDALLLW CQMKTAGYPN VNIHNFTTSW RDGMAFNALI HKHRPDLIDF DATA SEQUENCE DKLKKSNAHY NLQNAFNLAE QHLGLTKLLD PEDISVDHPD EKSIITYVVT DATA SEQUENCE YYHYFSKM 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.624 176.600 0.040 0.000 0.988 2 K CA 0.000 56.309 56.287 0.036 0.000 0.838 2 K CB 0.000 32.521 32.500 0.035 0.000 1.064 3 S N 0.941 116.658 115.700 0.029 0.000 2.335 3 S HA 0.117 4.577 4.470 -0.017 0.000 0.217 3 S C 1.969 176.583 174.600 0.023 0.000 1.032 3 S CA 1.657 59.874 58.200 0.028 0.000 0.985 3 S CB -0.212 63.002 63.200 0.023 0.000 0.896 3 S HN 0.480 nan 8.310 nan 0.000 0.445 4 A N 1.181 124.004 122.820 0.005 0.000 1.902 4 A HA -0.102 4.208 4.320 -0.017 0.000 0.217 4 A C 2.147 179.712 177.584 -0.032 0.000 1.181 4 A CA 1.632 53.654 52.037 -0.025 0.000 0.623 4 A CB -0.546 18.433 19.000 -0.035 0.000 0.818 4 A HN 0.544 nan 8.150 nan 0.000 0.443 5 K N -0.639 119.765 120.400 0.006 0.000 2.001 5 K HA -0.142 4.168 4.320 -0.017 0.000 0.208 5 K C 1.630 178.341 176.600 0.186 0.000 1.048 5 K CA 1.469 57.798 56.287 0.070 0.000 0.932 5 K CB -0.243 32.315 32.500 0.097 0.000 0.715 5 K HN 0.376 nan 8.250 nan 0.000 0.437 6 D N 0.434 120.911 120.400 0.128 0.000 2.123 6 D HA -0.167 4.463 4.640 -0.017 0.000 0.196 6 D C 1.685 178.055 176.300 0.116 0.000 0.992 6 D CA 1.343 55.418 54.000 0.125 0.000 0.833 6 D CB -0.145 40.704 40.800 0.081 0.000 0.954 6 D HN 0.250 nan 8.370 nan 0.000 0.455 7 A N 0.392 123.256 122.820 0.072 0.000 1.969 7 A HA -0.086 4.224 4.320 -0.017 0.000 0.218 7 A C 2.163 179.781 177.584 0.056 0.000 1.169 7 A CA 0.715 52.786 52.037 0.057 0.000 0.635 7 A CB -0.574 18.432 19.000 0.010 0.000 0.810 7 A HN 0.229 nan 8.150 nan 0.000 0.445 8 L N -0.769 120.463 121.223 0.016 0.000 2.017 8 L HA -0.112 4.218 4.340 -0.017 0.000 0.208 8 L C 2.258 179.364 176.870 0.394 0.000 1.073 8 L CA 1.873 56.722 54.840 0.015 0.000 0.745 8 L CB -0.477 41.514 42.059 -0.114 0.000 0.894 8 L HN 0.350 nan 8.230 nan 0.000 0.432 9 L N -0.930 120.570 121.223 0.462 0.000 2.012 9 L HA -0.197 4.133 4.340 -0.017 0.000 0.210 9 L C 2.335 179.308 176.870 0.171 0.000 1.073 9 L CA 1.962 56.943 54.840 0.236 0.000 0.748 9 L CB -0.829 41.248 42.059 0.030 0.000 0.891 9 L HN 0.396 nan 8.230 nan 0.000 0.431 10 L N -1.352 119.968 121.223 0.162 0.000 2.046 10 L HA -0.221 4.109 4.340 -0.017 0.000 0.208 10 L C 2.256 179.227 176.870 0.168 0.000 1.077 10 L CA 2.070 56.986 54.840 0.126 0.000 0.747 10 L CB -0.954 41.172 42.059 0.113 0.000 0.896 10 L HN 0.545 nan 8.230 nan 0.000 0.432 11 W N -0.172 121.155 121.300 0.044 0.000 2.317 11 W HA -0.333 4.316 4.660 -0.018 0.000 0.318 11 W C 2.676 179.266 176.519 0.118 0.000 1.227 11 W CA 2.574 59.962 57.345 0.071 0.000 1.269 11 W CB -0.748 28.704 29.460 -0.013 0.000 1.155 11 W HN 0.253 nan 8.180 nan 0.000 0.484 12 C N 0.118 119.682 119.300 0.440 0.000 2.413 12 C HA -0.236 4.214 4.460 -0.017 0.000 0.276 12 C C 2.581 177.563 174.990 -0.014 0.000 1.248 12 C CA 1.651 60.825 59.018 0.261 0.000 1.742 12 C CB -1.403 26.617 27.740 0.466 0.000 2.017 12 C HN 0.489 nan 8.230 nan 0.000 0.481 13 Q N -0.237 119.560 119.800 -0.005 0.000 2.079 13 Q HA -0.110 4.220 4.340 -0.017 0.000 0.200 13 Q C 2.304 178.243 176.000 -0.101 0.000 0.974 13 Q CA 1.408 57.162 55.803 -0.080 0.000 0.840 13 Q CB -0.164 28.545 28.738 -0.048 0.000 0.898 13 Q HN 0.686 nan 8.270 nan 0.000 0.430 14 M N -0.010 119.534 119.600 -0.095 0.000 2.175 14 M HA -0.129 4.341 4.480 -0.017 0.000 0.264 14 M C 1.847 178.029 176.300 -0.197 0.000 1.063 14 M CA 0.983 56.212 55.300 -0.118 0.000 1.119 14 M CB -0.033 32.517 32.600 -0.084 0.000 1.377 14 M HN -0.076 nan 8.290 nan 0.000 0.415 15 K N 0.409 120.607 120.400 -0.337 0.000 2.147 15 K HA -0.048 4.262 4.320 -0.017 0.000 0.205 15 K C 1.645 178.069 176.600 -0.293 0.000 1.049 15 K CA 1.393 57.434 56.287 -0.410 0.000 0.936 15 K CB -0.843 31.271 32.500 -0.643 0.000 0.722 15 K HN 0.444 nan 8.250 nan 0.000 0.446 16 T N -1.818 112.584 114.554 -0.254 0.000 3.251 16 T HA 0.503 4.843 4.350 -0.017 0.000 0.259 16 T C 0.377 175.085 174.700 0.013 0.000 0.998 16 T CA -0.384 61.570 62.100 -0.243 0.000 0.905 16 T CB -0.027 68.611 68.868 -0.382 0.000 1.067 16 T HN 0.070 nan 8.240 nan 0.000 0.569 17 A N 0.453 123.268 122.820 -0.008 0.000 2.511 17 A HA 0.546 4.856 4.320 -0.017 0.000 0.242 17 A C 1.742 179.337 177.584 0.018 0.000 1.069 17 A CA 0.310 52.339 52.037 -0.013 0.000 0.763 17 A CB -0.962 18.012 19.000 -0.043 0.000 1.001 17 A HN 1.532 nan 8.150 nan 0.000 0.498 18 G N 0.665 109.447 108.800 -0.030 0.000 2.205 18 G HA2 -0.274 3.675 3.960 -0.017 0.000 0.261 18 G HA3 -0.274 3.675 3.960 -0.017 0.000 0.261 18 G C 0.074 174.872 174.900 -0.169 0.000 0.980 18 G CA 0.652 45.688 45.100 -0.107 0.000 0.632 18 G HN 0.816 nan 8.290 nan 0.000 0.533 19 Y N 2.597 122.764 120.300 -0.222 0.000 2.465 19 Y HA 0.411 4.950 4.550 -0.018 0.000 0.331 19 Y C -1.363 174.468 175.900 -0.115 0.000 1.102 19 Y CA -1.634 56.294 58.100 -0.287 0.000 1.358 19 Y CB 0.566 38.740 38.460 -0.477 0.000 1.213 19 Y HN 0.049 nan 8.280 nan 0.000 0.525 20 P HA -0.062 nan 4.420 nan 0.000 0.269 20 P C -0.148 177.262 177.300 0.184 0.000 1.209 20 P CA 0.165 63.324 63.100 0.099 0.000 0.776 20 P CB 0.529 32.287 31.700 0.097 0.000 0.876 21 N N -1.397 117.353 118.700 0.084 0.000 2.708 21 N HA -0.121 4.609 4.740 -0.017 0.000 0.251 21 N C -0.770 174.771 175.510 0.052 0.000 1.123 21 N CA 0.719 53.804 53.050 0.058 0.000 0.739 21 N CB -1.510 37.004 38.487 0.045 0.000 1.113 21 N HN 0.210 nan 8.380 nan 0.000 0.561 22 V N 1.015 120.950 119.914 0.035 0.000 2.540 22 V HA 0.458 4.568 4.120 -0.017 0.000 0.302 22 V C 0.116 176.108 176.094 -0.169 0.000 1.035 22 V CA -0.712 61.550 62.300 -0.064 0.000 0.873 22 V CB 2.277 34.078 31.823 -0.036 0.000 0.992 22 V HN 0.143 nan 8.190 nan 0.000 0.428 23 N N 4.845 123.373 118.700 -0.287 0.000 2.701 23 N HA 0.405 5.135 4.740 -0.017 0.000 0.258 23 N C -1.209 173.947 175.510 -0.591 0.000 1.262 23 N CA -0.277 52.530 53.050 -0.406 0.000 0.780 23 N CB 1.490 39.808 38.487 -0.282 0.000 1.380 23 N HN 0.549 nan 8.380 nan 0.000 0.548 24 I N 2.350 122.539 120.570 -0.635 0.000 2.291 24 I HA 0.174 4.334 4.170 -0.017 0.000 0.292 24 I C 0.554 176.364 176.117 -0.512 0.000 1.064 24 I CA -0.127 60.820 61.300 -0.589 0.000 1.269 24 I CB 0.454 38.146 38.000 -0.513 0.000 1.418 24 I HN 0.489 nan 8.210 nan 0.000 0.485 25 H N 4.110 123.064 119.070 -0.193 0.000 3.058 25 H HA 0.188 4.734 4.556 -0.016 0.000 0.266 25 H C -0.241 175.013 175.328 -0.125 0.000 1.135 25 H CA -0.552 55.419 56.048 -0.129 0.000 1.174 25 H CB 0.610 30.322 29.762 -0.083 0.000 1.581 25 H HN 0.774 nan 8.280 nan 0.000 0.553 26 N N -1.318 117.338 118.700 -0.074 0.000 3.373 26 N HA 0.036 4.766 4.740 -0.017 0.000 0.275 26 N C -1.506 173.949 175.510 -0.091 0.000 1.489 26 N CA -0.797 52.209 53.050 -0.073 0.000 0.872 26 N CB 0.265 38.797 38.487 0.075 0.000 1.555 26 N HN -0.152 nan 8.380 nan 0.000 0.500 27 F N -0.222 119.889 119.950 0.269 0.000 2.923 27 F HA 0.429 4.945 4.527 -0.018 0.000 0.314 27 F C 1.056 176.976 175.800 0.200 0.000 1.196 27 F CA 0.141 58.266 58.000 0.208 0.000 1.320 27 F CB -0.048 38.939 39.000 -0.021 0.000 0.953 27 F HN 0.833 nan 8.300 nan 0.000 0.505 28 T N -5.676 109.135 114.554 0.428 0.000 3.236 28 T HA 0.020 4.360 4.350 -0.017 0.000 0.146 28 T C 1.943 176.848 174.700 0.341 0.000 0.898 28 T CA 0.716 63.015 62.100 0.332 0.000 0.882 28 T CB -0.409 68.604 68.868 0.242 0.000 1.609 28 T HN 0.021 nan 8.240 nan 0.000 0.316 29 T N 0.932 115.632 114.554 0.244 0.000 2.881 29 T HA -0.022 4.318 4.350 -0.017 0.000 0.270 29 T C 2.103 176.861 174.700 0.096 0.000 1.068 29 T CA 1.657 63.858 62.100 0.168 0.000 1.131 29 T CB -1.054 67.900 68.868 0.142 0.000 0.871 29 T HN 0.313 nan 8.240 nan 0.000 0.479 30 S N 0.213 115.943 115.700 0.050 0.000 2.507 30 S HA 0.035 4.495 4.470 -0.017 0.000 0.235 30 S C 0.686 175.004 174.600 -0.469 0.000 0.988 30 S CA 0.726 58.780 58.200 -0.243 0.000 0.944 30 S CB -0.419 62.525 63.200 -0.427 0.000 0.762 30 S HN 0.837 nan 8.310 nan 0.000 0.526 31 W N 0.830 122.107 121.300 -0.037 0.000 2.998 31 W HA 0.269 4.917 4.660 -0.021 0.000 0.336 31 W C 1.814 178.400 176.519 0.113 0.000 1.112 31 W CA -0.753 56.557 57.345 -0.059 0.000 1.682 31 W CB -0.049 29.341 29.460 -0.117 0.000 1.065 31 W HN 0.174 nan 8.180 nan 0.000 0.570 32 R N 1.234 121.892 120.500 0.263 0.000 2.285 32 R HA -0.102 4.228 4.340 -0.017 0.000 0.213 32 R C 0.825 177.219 176.300 0.156 0.000 1.068 32 R CA 1.993 58.227 56.100 0.223 0.000 1.004 32 R CB -0.682 29.710 30.300 0.154 0.000 0.873 32 R HN 0.113 nan 8.270 nan 0.000 0.467 33 D N -1.120 119.348 120.400 0.114 0.000 2.369 33 D HA 0.153 4.783 4.640 -0.017 0.000 0.211 33 D C 1.172 177.525 176.300 0.088 0.000 1.077 33 D CA 0.323 54.368 54.000 0.074 0.000 0.842 33 D CB 0.441 41.259 40.800 0.030 0.000 0.947 33 D HN 0.304 nan 8.370 nan 0.000 0.509 34 G N 0.604 109.511 108.800 0.179 0.000 2.212 34 G HA2 -0.411 3.539 3.960 -0.017 0.000 0.266 34 G HA3 -0.411 3.539 3.960 -0.017 0.000 0.266 34 G C 1.199 176.225 174.900 0.211 0.000 0.978 34 G CA 0.793 46.037 45.100 0.240 0.000 0.632 34 G HN 0.243 nan 8.290 nan 0.000 0.537 35 M N 0.477 120.131 119.600 0.090 0.000 2.067 35 M HA 0.024 4.494 4.480 -0.017 0.000 0.260 35 M C 3.034 179.409 176.300 0.124 0.000 1.069 35 M CA 2.331 57.679 55.300 0.081 0.000 1.117 35 M CB -1.631 30.991 32.600 0.037 0.000 1.334 35 M HN 0.673 nan 8.290 nan 0.000 0.407 36 A N 0.237 122.988 122.820 -0.115 0.000 1.917 36 A HA -0.186 4.124 4.320 -0.017 0.000 0.219 36 A C 2.007 179.609 177.584 0.030 0.000 1.182 36 A CA 1.665 53.495 52.037 -0.346 0.000 0.633 36 A CB -1.089 17.162 19.000 -1.249 0.000 0.819 36 A HN 0.365 nan 8.150 nan 0.000 0.448 37 F N 0.651 120.815 119.950 0.356 0.000 2.126 37 F HA -0.178 4.338 4.527 -0.018 0.000 0.299 37 F C 2.454 178.547 175.800 0.489 0.000 1.096 37 F CA 1.572 59.911 58.000 0.564 0.000 1.255 37 F CB -0.517 38.819 39.000 0.560 0.000 0.997 37 F HN 0.260 nan 8.300 nan 0.000 0.479 38 N N 0.107 119.133 118.700 0.544 0.000 2.188 38 N HA -0.129 4.601 4.740 -0.017 0.000 0.184 38 N C 2.061 177.828 175.510 0.429 0.000 1.018 38 N CA 1.250 54.580 53.050 0.466 0.000 0.858 38 N CB -0.451 38.256 38.487 0.366 0.000 0.989 38 N HN 0.270 nan 8.380 nan 0.000 0.426 39 A N 1.684 124.672 122.820 0.279 0.000 1.933 39 A HA -0.079 4.231 4.320 -0.017 0.000 0.218 39 A C 2.383 179.767 177.584 -0.333 0.000 1.175 39 A CA 0.879 52.666 52.037 -0.416 0.000 0.628 39 A CB -0.700 17.821 19.000 -0.797 0.000 0.814 39 A HN 0.190 nan 8.150 nan 0.000 0.444 40 L N -0.780 120.474 121.223 0.050 0.000 2.046 40 L HA -0.189 4.141 4.340 -0.017 0.000 0.208 40 L C 2.506 179.509 176.870 0.223 0.000 1.077 40 L CA 1.363 56.324 54.840 0.200 0.000 0.747 40 L CB -0.455 41.996 42.059 0.652 0.000 0.896 40 L HN 0.414 nan 8.230 nan 0.000 0.432 41 I N -1.050 119.737 120.570 0.363 0.000 2.163 41 I HA -0.351 3.809 4.170 -0.017 0.000 0.240 41 I C 2.538 178.753 176.117 0.164 0.000 1.081 41 I CA 1.413 62.904 61.300 0.318 0.000 1.353 41 I CB -0.441 37.786 38.000 0.379 0.000 1.054 41 I HN 0.265 nan 8.210 nan 0.000 0.407 42 H N 1.198 120.325 119.070 0.095 0.000 2.390 42 H HA -0.260 4.286 4.556 -0.017 0.000 0.298 42 H C 2.130 177.434 175.328 -0.040 0.000 1.106 42 H CA 2.031 58.125 56.048 0.076 0.000 1.297 42 H CB 0.078 29.938 29.762 0.163 0.000 1.375 42 H HN 0.014 nan 8.280 nan 0.000 0.509 43 K N -0.288 120.065 120.400 -0.078 0.000 2.103 43 K HA -0.156 4.154 4.320 -0.017 0.000 0.207 43 K C 1.588 177.854 176.600 -0.557 0.000 1.048 43 K CA 2.092 58.190 56.287 -0.315 0.000 0.930 43 K CB -0.203 31.932 32.500 -0.608 0.000 0.716 43 K HN 0.588 nan 8.250 nan 0.000 0.444 44 H N -1.358 117.511 119.070 -0.335 0.000 2.520 44 H HA 0.307 4.852 4.556 -0.018 0.000 0.279 44 H C 0.121 175.384 175.328 -0.108 0.000 0.990 44 H CA 0.418 56.281 56.048 -0.310 0.000 1.288 44 H CB 0.590 29.878 29.762 -0.791 0.000 1.446 44 H HN -0.141 nan 8.280 nan 0.000 0.538 45 R N 1.130 121.628 120.500 -0.003 0.000 2.687 45 R HA 0.121 4.451 4.340 -0.017 0.000 0.264 45 R C -2.427 173.792 176.300 -0.135 0.000 1.715 45 R CA -1.149 54.950 56.100 -0.001 0.000 1.633 45 R CB 1.074 31.446 30.300 0.120 0.000 1.353 45 R HN 0.239 nan 8.270 nan 0.000 0.653 46 P HA -0.180 nan 4.420 nan 0.000 0.223 46 P C 0.686 177.837 177.300 -0.247 0.000 1.144 46 P CA 1.172 63.876 63.100 -0.660 0.000 0.783 46 P CB 0.255 31.625 31.700 -0.550 0.000 0.771 47 D N 0.154 120.480 120.400 -0.123 0.000 2.264 47 D HA -0.123 4.507 4.640 -0.017 0.000 0.208 47 D C 1.832 178.108 176.300 -0.040 0.000 0.966 47 D CA 0.742 54.709 54.000 -0.055 0.000 0.864 47 D CB -0.770 40.007 40.800 -0.039 0.000 0.933 47 D HN 0.264 nan 8.370 nan 0.000 0.499 48 L N -0.462 120.739 121.223 -0.038 0.000 2.446 48 L HA 0.255 4.585 4.340 -0.017 0.000 0.219 48 L C 0.675 177.584 176.870 0.064 0.000 1.116 48 L CA 0.272 55.087 54.840 -0.042 0.000 0.844 48 L CB 0.206 42.228 42.059 -0.060 0.000 0.970 48 L HN -0.082 nan 8.230 nan 0.000 0.457 49 I N -1.481 119.186 120.570 0.162 0.000 2.686 49 I HA 0.180 4.340 4.170 -0.017 0.000 0.295 49 I C -0.843 175.488 176.117 0.356 0.000 1.114 49 I CA -0.488 60.976 61.300 0.273 0.000 1.038 49 I CB 2.517 40.757 38.000 0.400 0.000 1.238 49 I HN -0.278 nan 8.210 nan 0.000 0.420 50 D N 4.337 124.891 120.400 0.257 0.000 2.638 50 D HA 0.144 4.774 4.640 -0.017 0.000 0.245 50 D C 0.842 177.262 176.300 0.199 0.000 1.176 50 D CA -0.259 53.874 54.000 0.223 0.000 0.996 50 D CB 0.167 41.049 40.800 0.136 0.000 1.012 50 D HN 0.399 nan 8.370 nan 0.000 0.515 51 F N 1.696 121.682 119.950 0.061 0.000 2.184 51 F HA -0.266 4.257 4.527 -0.008 0.000 0.301 51 F C 1.358 177.147 175.800 -0.019 0.000 1.076 51 F CA 1.670 59.655 58.000 -0.025 0.000 1.295 51 F CB 0.286 39.133 39.000 -0.256 0.000 1.026 51 F HN 0.221 nan 8.300 nan 0.000 0.494 52 D N -0.449 120.039 120.400 0.147 0.000 2.309 52 D HA -0.150 4.480 4.640 -0.017 0.000 0.212 52 D C 1.786 178.065 176.300 -0.034 0.000 0.968 52 D CA 0.746 54.786 54.000 0.065 0.000 0.882 52 D CB -0.480 40.357 40.800 0.060 0.000 0.918 52 D HN 0.237 nan 8.370 nan 0.000 0.503 53 K N 0.103 120.476 120.400 -0.045 0.000 2.305 53 K HA 0.145 4.455 4.320 -0.017 0.000 0.199 53 K C 0.863 177.394 176.600 -0.115 0.000 1.047 53 K CA -0.024 56.228 56.287 -0.058 0.000 0.976 53 K CB 0.058 32.549 32.500 -0.014 0.000 0.765 53 K HN 0.280 nan 8.250 nan 0.000 0.474 54 L N 2.223 123.328 121.223 -0.198 0.000 2.416 54 L HA 0.092 4.422 4.340 -0.017 0.000 0.272 54 L C 0.461 177.198 176.870 -0.220 0.000 1.161 54 L CA 0.145 54.845 54.840 -0.233 0.000 0.845 54 L CB 0.333 42.135 42.059 -0.427 0.000 1.119 54 L HN -0.182 nan 8.230 nan 0.000 0.464 55 K N 2.649 122.962 120.400 -0.145 0.000 2.378 55 K HA 0.265 4.575 4.320 -0.017 0.000 0.252 55 K C 0.203 176.759 176.600 -0.073 0.000 0.931 55 K CA -0.793 55.432 56.287 -0.104 0.000 0.794 55 K CB 2.416 34.865 32.500 -0.085 0.000 1.181 55 K HN 0.365 nan 8.250 nan 0.000 0.425 56 K N 0.448 120.814 120.400 -0.057 0.000 2.218 56 K HA -0.154 4.156 4.320 -0.017 0.000 0.205 56 K C 1.657 178.249 176.600 -0.014 0.000 1.046 56 K CA 1.947 58.215 56.287 -0.032 0.000 0.933 56 K CB 0.053 32.538 32.500 -0.024 0.000 0.728 56 K HN 0.610 nan 8.250 nan 0.000 0.454 57 S N 0.988 116.676 115.700 -0.020 0.000 2.442 57 S HA -0.079 4.381 4.470 -0.017 0.000 0.236 57 S C 0.651 175.256 174.600 0.008 0.000 1.007 57 S CA 0.694 58.889 58.200 -0.008 0.000 0.965 57 S CB -0.191 62.998 63.200 -0.019 0.000 0.773 57 S HN 0.217 nan 8.310 nan 0.000 0.504 58 N N 1.987 120.694 118.700 0.012 0.000 3.322 58 N HA 0.500 5.230 4.740 -0.017 0.000 0.290 58 N C 0.929 176.504 175.510 0.108 0.000 1.297 58 N CA 0.457 53.541 53.050 0.056 0.000 1.167 58 N CB 0.901 39.395 38.487 0.013 0.000 1.434 58 N HN 0.399 nan 8.380 nan 0.000 0.526 59 A N 0.546 123.419 122.820 0.088 0.000 1.865 59 A HA -0.258 4.052 4.320 -0.017 0.000 0.217 59 A C 2.021 179.645 177.584 0.066 0.000 1.191 59 A CA 1.497 53.580 52.037 0.076 0.000 0.623 59 A CB -0.782 18.262 19.000 0.073 0.000 0.826 59 A HN 0.607 nan 8.150 nan 0.000 0.444 60 H N -2.503 116.591 119.070 0.040 0.000 2.319 60 H HA -0.229 4.344 4.556 0.028 0.000 0.299 60 H C 1.912 177.242 175.328 0.003 0.000 1.092 60 H CA 2.513 58.572 56.048 0.019 0.000 1.302 60 H CB -0.369 29.416 29.762 0.038 0.000 1.373 60 H HN 0.596 nan 8.280 nan 0.000 0.497 61 Y N 0.934 121.287 120.300 0.087 0.000 2.145 61 Y HA -0.262 4.258 4.550 -0.051 0.000 0.286 61 Y C 2.147 178.008 175.900 -0.064 0.000 1.145 61 Y CA 1.848 59.968 58.100 0.033 0.000 1.148 61 Y CB -0.358 38.120 38.460 0.031 0.000 0.981 61 Y HN 0.264 nan 8.280 nan 0.000 0.507 62 N N 0.487 119.247 118.700 0.100 0.000 2.069 62 N HA -0.193 4.537 4.740 -0.017 0.000 0.191 62 N C 1.890 177.269 175.510 -0.219 0.000 1.031 62 N CA 1.954 55.000 53.050 -0.008 0.000 0.852 62 N CB -0.712 37.808 38.487 0.054 0.000 1.018 62 N HN 0.411 nan 8.380 nan 0.000 0.423 63 L N 0.855 121.874 121.223 -0.340 0.000 2.046 63 L HA -0.151 4.179 4.340 -0.017 0.000 0.208 63 L C 2.598 178.793 176.870 -1.124 0.000 1.077 63 L CA 1.156 55.505 54.840 -0.820 0.000 0.747 63 L CB -0.478 41.142 42.059 -0.733 0.000 0.896 63 L HN 0.218 nan 8.230 nan 0.000 0.432 64 Q N 0.273 119.670 119.800 -0.670 0.000 2.084 64 Q HA -0.259 4.071 4.340 -0.017 0.000 0.202 64 Q C 2.020 177.831 176.000 -0.314 0.000 0.978 64 Q CA 1.953 57.502 55.803 -0.423 0.000 0.844 64 Q CB -0.010 28.559 28.738 -0.281 0.000 0.898 64 Q HN 0.400 nan 8.270 nan 0.000 0.426 65 N N -0.092 118.370 118.700 -0.396 0.000 2.025 65 N HA -0.190 4.540 4.740 -0.017 0.000 0.194 65 N C 1.517 176.978 175.510 -0.082 0.000 1.044 65 N CA 2.108 54.987 53.050 -0.285 0.000 0.851 65 N CB -0.383 37.902 38.487 -0.337 0.000 1.036 65 N HN 0.346 nan 8.380 nan 0.000 0.422 66 A N -0.389 122.383 122.820 -0.081 0.000 1.877 66 A HA -0.047 4.263 4.320 -0.017 0.000 0.216 66 A C 1.984 179.755 177.584 0.311 0.000 1.186 66 A CA 1.141 53.278 52.037 0.166 0.000 0.620 66 A CB -0.961 18.205 19.000 0.277 0.000 0.822 66 A HN 0.339 nan 8.150 nan 0.000 0.443 67 F N 0.810 120.784 119.950 0.040 0.000 2.102 67 F HA -0.134 4.388 4.527 -0.009 0.000 0.298 67 F C 2.233 178.058 175.800 0.042 0.000 1.105 67 F CA 1.109 59.128 58.000 0.031 0.000 1.239 67 F CB -1.338 37.570 39.000 -0.153 0.000 0.991 67 F HN 0.219 nan 8.300 nan 0.000 0.474 68 N N 0.429 119.240 118.700 0.185 0.000 2.142 68 N HA -0.114 4.616 4.740 -0.017 0.000 0.186 68 N C 2.067 177.649 175.510 0.119 0.000 1.023 68 N CA 0.884 53.998 53.050 0.106 0.000 0.852 68 N CB -0.636 37.877 38.487 0.044 0.000 0.998 68 N HN 0.244 nan 8.380 nan 0.000 0.424 69 L N 0.320 121.641 121.223 0.164 0.000 2.056 69 L HA -0.040 4.289 4.340 -0.017 0.000 0.207 69 L C 2.369 179.358 176.870 0.198 0.000 1.078 69 L CA 1.102 56.093 54.840 0.253 0.000 0.749 69 L CB -0.500 41.686 42.059 0.212 0.000 0.901 69 L HN 0.088 nan 8.230 nan 0.000 0.433 70 A N -0.309 122.604 122.820 0.154 0.000 1.908 70 A HA -0.269 4.041 4.320 -0.017 0.000 0.218 70 A C 2.272 179.830 177.584 -0.043 0.000 1.181 70 A CA 1.983 54.020 52.037 0.002 0.000 0.627 70 A CB -0.511 18.504 19.000 0.026 0.000 0.818 70 A HN 0.475 nan 8.150 nan 0.000 0.445 71 E N -1.065 119.158 120.200 0.038 0.000 2.028 71 E HA -0.215 4.125 4.350 -0.017 0.000 0.191 71 E C 2.256 178.813 176.600 -0.072 0.000 0.988 71 E CA 1.130 57.520 56.400 -0.017 0.000 0.799 71 E CB -0.115 29.591 29.700 0.010 0.000 0.755 71 E HN 0.508 nan 8.360 nan 0.000 0.447 72 Q N -0.282 119.468 119.800 -0.084 0.000 2.050 72 Q HA -0.155 4.175 4.340 -0.017 0.000 0.202 72 Q C 1.807 177.585 176.000 -0.370 0.000 0.980 72 Q CA 1.724 57.382 55.803 -0.242 0.000 0.840 72 Q CB -0.244 28.302 28.738 -0.321 0.000 0.898 72 Q HN 0.532 nan 8.270 nan 0.000 0.424 73 H N -1.411 117.645 119.070 -0.023 0.000 2.639 73 H HA 0.221 4.766 4.556 -0.019 0.000 0.267 73 H C 1.254 176.551 175.328 -0.053 0.000 0.958 73 H CA 0.290 56.329 56.048 -0.014 0.000 1.221 73 H CB 0.530 30.304 29.762 0.020 0.000 1.446 73 H HN 0.024 nan 8.280 nan 0.000 0.512 74 L N -1.127 120.042 121.223 -0.090 0.000 2.858 74 L HA 0.374 4.704 4.340 -0.017 0.000 0.251 74 L C 1.181 177.821 176.870 -0.384 0.000 1.149 74 L CA 0.307 54.928 54.840 -0.365 0.000 0.955 74 L CB 0.517 42.094 42.059 -0.804 0.000 1.289 74 L HN 0.366 nan 8.230 nan 0.000 0.542 75 G N 1.618 110.300 108.800 -0.197 0.000 2.233 75 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.270 75 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.270 75 G C 0.228 175.029 174.900 -0.165 0.000 1.011 75 G CA 0.156 45.175 45.100 -0.135 0.000 0.762 75 G HN 0.296 nan 8.290 nan 0.000 0.511 76 L N 1.720 122.797 121.223 -0.243 0.000 2.295 76 L HA 0.327 4.657 4.340 -0.017 0.000 0.288 76 L C 1.471 178.315 176.870 -0.042 0.000 1.079 76 L CA -0.051 54.668 54.840 -0.203 0.000 0.830 76 L CB 0.919 42.765 42.059 -0.356 0.000 1.200 76 L HN 0.322 nan 8.230 nan 0.000 0.438 77 T N 2.998 117.542 114.554 -0.017 0.000 2.933 77 T HA -0.074 4.266 4.350 -0.017 0.000 0.306 77 T C 0.610 175.362 174.700 0.086 0.000 1.045 77 T CA -0.004 62.105 62.100 0.015 0.000 1.143 77 T CB 0.231 69.093 68.868 -0.011 0.000 1.003 77 T HN 0.495 nan 8.240 nan 0.000 0.540 78 K N 5.030 125.426 120.400 -0.006 0.000 2.121 78 K HA 0.138 4.448 4.320 -0.017 0.000 0.235 78 K C 1.298 177.727 176.600 -0.286 0.000 1.200 78 K CA -0.173 56.022 56.287 -0.154 0.000 1.115 78 K CB -0.196 32.229 32.500 -0.125 0.000 1.474 78 K HN 0.652 nan 8.250 nan 0.000 0.295 79 L N 1.292 122.334 121.223 -0.302 0.000 2.201 79 L HA -0.065 4.264 4.340 -0.017 0.000 0.212 79 L C 0.857 177.439 176.870 -0.480 0.000 1.105 79 L CA 0.906 55.571 54.840 -0.292 0.000 0.775 79 L CB -0.308 41.686 42.059 -0.109 0.000 0.913 79 L HN 0.377 nan 8.230 nan 0.000 0.440 80 L N -0.939 119.730 121.223 -0.923 0.000 2.334 80 L HA 0.427 4.757 4.340 -0.017 0.000 0.270 80 L C -0.581 175.939 176.870 -0.584 0.000 1.018 80 L CA -0.740 53.626 54.840 -0.789 0.000 0.811 80 L CB 1.447 42.863 42.059 -1.073 0.000 1.271 80 L HN -0.160 nan 8.230 nan 0.000 0.443 81 D N 0.957 121.226 120.400 -0.218 0.000 2.278 81 D HA 0.292 4.922 4.640 -0.017 0.000 0.245 81 D C -2.065 174.297 176.300 0.103 0.000 1.052 81 D CA -2.053 51.933 54.000 -0.023 0.000 0.834 81 D CB 2.660 43.447 40.800 -0.022 0.000 1.194 81 D HN 0.105 nan 8.370 nan 0.000 0.481 82 P HA -0.148 nan 4.420 nan 0.000 0.214 82 P C 1.123 178.420 177.300 -0.006 0.000 1.163 82 P CA 1.116 64.165 63.100 -0.085 0.000 0.889 82 P CB 0.353 31.682 31.700 -0.618 0.000 0.790 83 E N -0.478 119.767 120.200 0.075 0.000 2.118 83 E HA -0.230 4.110 4.350 -0.017 0.000 0.195 83 E C 1.271 177.925 176.600 0.090 0.000 0.992 83 E CA 1.342 57.827 56.400 0.142 0.000 0.804 83 E CB -0.359 29.437 29.700 0.161 0.000 0.741 83 E HN 0.149 nan 8.360 nan 0.000 0.458 84 D N 0.009 120.450 120.400 0.069 0.000 2.224 84 D HA -0.100 4.530 4.640 -0.017 0.000 0.205 84 D C 1.700 178.046 176.300 0.078 0.000 0.965 84 D CA 0.577 54.611 54.000 0.058 0.000 0.852 84 D CB 0.093 40.909 40.800 0.027 0.000 0.947 84 D HN 0.294 nan 8.370 nan 0.000 0.494 85 I N 0.612 121.244 120.570 0.103 0.000 3.030 85 I HA -0.068 4.092 4.170 -0.017 0.000 0.270 85 I C 1.827 178.033 176.117 0.148 0.000 1.211 85 I CA 0.605 61.997 61.300 0.154 0.000 1.479 85 I CB -0.804 37.342 38.000 0.242 0.000 1.105 85 I HN -0.076 nan 8.210 nan 0.000 0.447 86 S N 1.174 116.940 115.700 0.110 0.000 2.671 86 S HA 0.113 4.573 4.470 -0.017 0.000 0.220 86 S C 0.839 175.480 174.600 0.069 0.000 0.951 86 S CA -0.455 57.802 58.200 0.094 0.000 0.932 86 S CB -1.359 61.896 63.200 0.092 0.000 0.777 86 S HN 0.231 nan 8.310 nan 0.000 0.508 87 V N -0.686 119.266 119.914 0.064 0.000 3.385 87 V HA 0.362 4.472 4.120 -0.017 0.000 0.301 87 V C 1.193 177.276 176.094 -0.018 0.000 1.082 87 V CA -0.220 62.096 62.300 0.027 0.000 1.085 87 V CB 0.081 31.926 31.823 0.037 0.000 1.152 87 V HN 0.061 nan 8.190 nan 0.000 0.465 88 D N -0.273 120.059 120.400 -0.113 0.000 2.104 88 D HA -0.084 4.546 4.640 -0.017 0.000 0.194 88 D C 0.697 176.730 176.300 -0.445 0.000 0.994 88 D CA 2.119 55.919 54.000 -0.333 0.000 0.830 88 D CB -0.279 40.218 40.800 -0.504 0.000 0.959 88 D HN 0.795 nan 8.370 nan 0.000 0.452 89 H N -0.292 118.820 119.070 0.070 0.000 2.716 89 H HA 0.295 4.843 4.556 -0.014 0.000 0.260 89 H C -2.170 173.206 175.328 0.081 0.000 1.280 89 H CA -1.643 54.450 56.048 0.076 0.000 1.506 89 H CB 0.818 30.616 29.762 0.060 0.000 1.514 89 H HN 0.111 nan 8.280 nan 0.000 0.502 90 P HA 0.024 nan 4.420 nan 0.000 0.274 90 P C 0.142 177.530 177.300 0.146 0.000 1.237 90 P CA -0.380 62.813 63.100 0.155 0.000 0.793 90 P CB 1.396 33.205 31.700 0.182 0.000 0.977 91 D N 0.081 120.543 120.400 0.104 0.000 2.358 91 D HA -0.027 4.603 4.640 -0.017 0.000 0.258 91 D C 1.241 177.582 176.300 0.069 0.000 1.223 91 D CA 0.144 54.188 54.000 0.074 0.000 0.886 91 D CB 0.396 41.220 40.800 0.040 0.000 1.120 91 D HN 0.324 nan 8.370 nan 0.000 0.482 92 E N 3.241 123.486 120.200 0.076 0.000 2.058 92 E HA -0.288 4.052 4.350 -0.017 0.000 0.194 92 E C 1.478 178.077 176.600 -0.003 0.000 0.997 92 E CA 1.026 57.471 56.400 0.076 0.000 0.801 92 E CB 0.169 29.930 29.700 0.101 0.000 0.746 92 E HN 0.401 nan 8.360 nan 0.000 0.450 93 K N 0.432 120.822 120.400 -0.016 0.000 2.074 93 K HA -0.142 4.168 4.320 -0.017 0.000 0.209 93 K C 2.157 178.710 176.600 -0.079 0.000 1.048 93 K CA 1.934 58.186 56.287 -0.058 0.000 0.926 93 K CB -0.313 32.164 32.500 -0.038 0.000 0.713 93 K HN -0.050 nan 8.250 nan 0.000 0.444 94 S N 0.341 116.011 115.700 -0.051 0.000 2.359 94 S HA -0.147 4.313 4.470 -0.017 0.000 0.223 94 S C 1.879 176.437 174.600 -0.071 0.000 1.039 94 S CA 1.723 59.886 58.200 -0.060 0.000 1.042 94 S CB -0.377 62.796 63.200 -0.046 0.000 0.915 94 S HN 0.305 nan 8.310 nan 0.000 0.439 95 I N 1.128 121.664 120.570 -0.056 0.000 2.179 95 I HA -0.177 3.983 4.170 -0.017 0.000 0.242 95 I C 2.074 178.051 176.117 -0.234 0.000 1.088 95 I CA 1.164 62.421 61.300 -0.072 0.000 1.357 95 I CB -0.397 37.568 38.000 -0.058 0.000 1.051 95 I HN 0.248 nan 8.210 nan 0.000 0.409 96 I N 0.321 120.692 120.570 -0.332 0.000 2.208 96 I HA -0.294 3.866 4.170 -0.017 0.000 0.245 96 I C 2.546 178.454 176.117 -0.348 0.000 1.097 96 I CA 1.613 62.575 61.300 -0.562 0.000 1.363 96 I CB -0.659 36.987 38.000 -0.589 0.000 1.051 96 I HN 0.263 nan 8.210 nan 0.000 0.413 97 T N -0.088 114.344 114.554 -0.204 0.000 2.720 97 T HA -0.268 4.072 4.350 -0.017 0.000 0.268 97 T C 1.756 176.403 174.700 -0.088 0.000 1.037 97 T CA 1.702 63.724 62.100 -0.129 0.000 1.144 97 T CB -0.436 68.386 68.868 -0.077 0.000 0.864 97 T HN 0.353 nan 8.240 nan 0.000 0.444 98 Y N 1.566 121.735 120.300 -0.218 0.000 2.184 98 Y HA -0.066 4.475 4.550 -0.015 0.000 0.290 98 Y C 2.333 178.096 175.900 -0.228 0.000 1.129 98 Y CA 0.495 58.466 58.100 -0.216 0.000 1.144 98 Y CB -0.597 37.694 38.460 -0.281 0.000 0.995 98 Y HN -0.045 nan 8.280 nan 0.000 0.513 99 V N -0.707 119.056 119.914 -0.252 0.000 2.380 99 V HA -0.334 3.776 4.120 -0.017 0.000 0.251 99 V C 2.338 178.280 176.094 -0.253 0.000 1.063 99 V CA 1.772 63.866 62.300 -0.342 0.000 1.055 99 V CB -0.955 30.604 31.823 -0.439 0.000 0.657 99 V HN 0.350 nan 8.190 nan 0.000 0.455 100 V N -0.798 118.944 119.914 -0.288 0.000 2.407 100 V HA -0.274 3.836 4.120 -0.017 0.000 0.248 100 V C 2.561 178.483 176.094 -0.286 0.000 1.055 100 V CA 2.565 64.675 62.300 -0.316 0.000 1.049 100 V CB -0.786 30.869 31.823 -0.281 0.000 0.662 100 V HN 0.597 nan 8.190 nan 0.000 0.455 101 T N -1.387 113.065 114.554 -0.169 0.000 2.915 101 T HA -0.159 4.181 4.350 -0.017 0.000 0.269 101 T C 1.700 176.382 174.700 -0.030 0.000 1.071 101 T CA 1.325 63.378 62.100 -0.078 0.000 1.132 101 T CB -0.221 68.582 68.868 -0.109 0.000 0.878 101 T HN 0.506 nan 8.240 nan 0.000 0.479 102 Y N -0.365 119.778 120.300 -0.262 0.000 2.286 102 Y HA 0.071 4.609 4.550 -0.019 0.000 0.293 102 Y C 2.028 177.908 175.900 -0.034 0.000 1.124 102 Y CA -0.041 57.965 58.100 -0.157 0.000 1.178 102 Y CB -0.894 37.649 38.460 0.139 0.000 1.010 102 Y HN 0.315 nan 8.280 nan 0.000 0.536 103 Y N 0.320 120.508 120.300 -0.187 0.000 2.114 103 Y HA -0.283 4.256 4.550 -0.018 0.000 0.284 103 Y C 2.555 178.239 175.900 -0.360 0.000 1.143 103 Y CA 2.024 59.712 58.100 -0.688 0.000 1.135 103 Y CB -0.810 37.018 38.460 -1.054 0.000 0.980 103 Y HN 0.118 nan 8.280 nan 0.000 0.499 104 H N -1.296 117.573 119.070 -0.334 0.000 2.290 104 H HA -0.220 4.326 4.556 -0.016 0.000 0.298 104 H C 2.120 177.283 175.328 -0.275 0.000 1.087 104 H CA 1.877 57.702 56.048 -0.371 0.000 1.291 104 H CB -1.395 28.252 29.762 -0.192 0.000 1.369 104 H HN 0.540 nan 8.280 nan 0.000 0.492 105 Y N 0.879 121.059 120.300 -0.200 0.000 2.053 105 Y HA -0.300 4.241 4.550 -0.014 0.000 0.277 105 Y C 2.218 177.947 175.900 -0.286 0.000 1.159 105 Y CA 1.884 59.791 58.100 -0.321 0.000 1.125 105 Y CB -0.749 37.385 38.460 -0.543 0.000 0.969 105 Y HN -0.017 nan 8.280 nan 0.000 0.492 106 F N -0.942 118.986 119.950 -0.037 0.000 2.407 106 F HA -0.088 4.428 4.527 -0.019 0.000 0.299 106 F C 2.621 178.365 175.800 -0.094 0.000 1.097 106 F CA 1.331 59.232 58.000 -0.165 0.000 1.422 106 F CB -0.828 37.935 39.000 -0.396 0.000 1.067 106 F HN -0.017 nan 8.300 nan 0.000 0.539 107 S N -1.278 114.423 115.700 0.001 0.000 2.446 107 S HA 0.034 4.494 4.470 -0.017 0.000 0.225 107 S C 1.103 175.638 174.600 -0.109 0.000 1.016 107 S CA 0.389 58.539 58.200 -0.084 0.000 0.943 107 S CB 0.107 63.006 63.200 -0.501 0.000 0.786 107 S HN 0.075 nan 8.310 nan 0.000 0.508 108 K N 0.407 120.706 120.400 -0.167 0.000 2.267 108 K HA 0.430 4.740 4.320 -0.017 0.000 0.236 108 K C 0.183 176.671 176.600 -0.186 0.000 1.030 108 K CA -0.641 55.551 56.287 -0.160 0.000 0.930 108 K CB 0.602 32.996 32.500 -0.178 0.000 1.182 108 K HN 0.239 nan 8.250 nan 0.000 0.474 109 M N 0.000 119.501 119.600 -0.165 0.000 2.572 109 M HA 0.000 4.470 4.480 -0.017 0.000 0.227 109 M CA 0.000 55.199 55.300 -0.169 0.000 0.988 109 M CB 0.000 32.406 32.600 -0.323 0.000 1.302 109 M HN 0.000 nan 8.290 nan 0.000 0.411