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 1bnj_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS 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 0.000 176.041 176.094 -0.089 0.000 1.182 3 V CA 0.000 62.236 62.300 -0.106 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 3.155 123.666 120.570 -0.097 0.000 2.307 4 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 4 I C 0.071 176.177 176.117 -0.018 0.000 1.054 4 I CA -0.349 60.920 61.300 -0.051 0.000 1.218 4 I CB 1.140 39.100 38.000 -0.066 0.000 1.398 4 I HN 0.817 nan 8.210 nan 0.000 0.475 5 N N 3.512 122.197 118.700 -0.025 0.000 2.307 5 N HA 0.033 4.773 4.740 -0.000 0.000 0.248 5 N C -0.147 175.326 175.510 -0.062 0.000 1.322 5 N CA -0.383 52.663 53.050 -0.007 0.000 0.861 5 N CB 0.389 38.827 38.487 -0.082 0.000 1.303 5 N HN 0.476 nan 8.380 nan 0.000 0.498 6 T N -3.219 111.303 114.554 -0.054 0.000 2.945 6 T HA 0.485 4.835 4.350 -0.000 0.000 0.286 6 T C 0.946 175.600 174.700 -0.077 0.000 1.025 6 T CA -0.621 61.417 62.100 -0.103 0.000 1.039 6 T CB 0.670 69.532 68.868 -0.009 0.000 1.068 6 T HN -0.137 nan 8.240 nan 0.000 0.497 7 F N 0.842 120.826 119.950 0.057 0.000 2.091 7 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 7 F C 2.413 178.248 175.800 0.057 0.000 1.103 7 F CA 1.721 59.757 58.000 0.059 0.000 1.228 7 F CB -0.568 38.461 39.000 0.048 0.000 0.984 7 F HN 0.606 nan 8.300 nan 0.000 0.477 8 D N -0.368 120.173 120.400 0.235 0.000 2.123 8 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 8 D C 2.530 178.899 176.300 0.114 0.000 0.976 8 D CA 1.463 55.552 54.000 0.148 0.000 0.831 8 D CB -0.843 40.021 40.800 0.108 0.000 0.974 8 D HN 0.359 nan 8.370 nan 0.000 0.469 9 G N 1.107 109.965 108.800 0.096 0.000 2.418 9 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 9 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 9 G C 1.884 176.852 174.900 0.114 0.000 1.158 9 G CA 0.728 45.884 45.100 0.093 0.000 0.771 9 G HN 0.208 nan 8.290 nan 0.000 0.545 10 V N 1.524 121.493 119.914 0.092 0.000 2.358 10 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 10 V C 3.309 179.459 176.094 0.094 0.000 1.047 10 V CA 1.820 64.164 62.300 0.073 0.000 1.035 10 V CB -0.911 30.924 31.823 0.020 0.000 0.658 10 V HN 0.471 nan 8.190 nan 0.000 0.452 11 A N 0.231 123.125 122.820 0.123 0.000 1.883 11 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 11 A C 2.014 179.646 177.584 0.079 0.000 1.186 11 A CA 2.256 54.370 52.037 0.127 0.000 0.624 11 A CB -0.673 18.419 19.000 0.153 0.000 0.822 11 A HN 0.535 nan 8.150 nan 0.000 0.444 12 D N -1.863 118.582 120.400 0.074 0.000 2.097 12 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 12 D C 1.735 178.029 176.300 -0.010 0.000 0.984 12 D CA 1.510 55.522 54.000 0.021 0.000 0.826 12 D CB -0.533 40.290 40.800 0.038 0.000 0.973 12 D HN 0.565 nan 8.370 nan 0.000 0.460 13 Y N 1.481 121.757 120.300 -0.040 0.000 2.097 13 Y HA -0.208 4.342 4.550 0.000 0.000 0.282 13 Y C 2.330 178.138 175.900 -0.154 0.000 1.152 13 Y CA 1.389 59.481 58.100 -0.013 0.000 1.136 13 Y CB -0.519 37.973 38.460 0.053 0.000 0.975 13 Y HN -0.093 nan 8.280 nan 0.000 0.498 14 L N -0.077 121.170 121.223 0.039 0.000 2.013 14 L HA -0.352 3.988 4.340 -0.000 0.000 0.212 14 L C 2.560 179.096 176.870 -0.557 0.000 1.073 14 L CA 2.005 56.737 54.840 -0.180 0.000 0.753 14 L CB -0.689 41.335 42.059 -0.058 0.000 0.890 14 L HN 0.341 nan 8.230 nan 0.000 0.432 15 Q N -1.120 118.467 119.800 -0.354 0.000 2.224 15 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 15 Q C 2.060 177.662 176.000 -0.664 0.000 0.970 15 Q CA 1.875 57.421 55.803 -0.428 0.000 0.865 15 Q CB -0.083 28.576 28.738 -0.132 0.000 0.922 15 Q HN 0.592 nan 8.270 nan 0.000 0.445 16 T N -0.739 113.345 114.554 -0.784 0.000 2.901 16 T HA -0.034 4.316 4.350 -0.000 0.000 0.252 16 T C 1.066 174.801 174.700 -1.608 0.000 1.035 16 T CA 0.810 62.266 62.100 -1.073 0.000 1.142 16 T CB -0.148 67.996 68.868 -1.207 0.000 0.869 16 T HN 0.253 nan 8.240 nan 0.000 0.442 17 Y N 0.385 120.147 120.300 -0.896 0.000 2.478 17 Y HA 0.253 4.803 4.550 -0.000 0.000 0.261 17 Y C 0.580 176.103 175.900 -0.627 0.000 1.127 17 Y CA -0.723 56.923 58.100 -0.757 0.000 1.288 17 Y CB -0.588 37.466 38.460 -0.677 0.000 1.084 17 Y HN 0.419 nan 8.280 nan 0.000 0.530 18 H N -0.025 118.792 119.070 -0.422 0.000 2.839 18 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 18 H C 0.053 175.397 175.328 0.026 0.000 1.224 18 H CA 0.772 56.533 56.048 -0.479 0.000 1.144 18 H CB -1.304 28.256 29.762 -0.337 0.000 1.372 18 H HN 0.258 nan 8.280 nan 0.000 0.408 19 K N -0.029 120.436 120.400 0.108 0.000 2.642 19 K HA 0.381 4.701 4.320 -0.000 0.000 0.290 19 K C -1.250 175.493 176.600 0.238 0.000 1.006 19 K CA -0.927 55.490 56.287 0.217 0.000 0.869 19 K CB 1.334 33.968 32.500 0.224 0.000 1.499 19 K HN 0.098 nan 8.250 nan 0.000 0.403 20 L N 2.163 123.450 121.223 0.107 0.000 2.417 20 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 20 L C -1.805 175.007 176.870 -0.098 0.000 1.158 20 L CA -1.815 52.993 54.840 -0.054 0.000 0.819 20 L CB 0.605 42.574 42.059 -0.151 0.000 1.112 20 L HN 0.550 nan 8.230 nan 0.000 0.458 21 P HA -0.008 nan 4.420 nan 0.000 0.271 21 P C -0.255 176.978 177.300 -0.112 0.000 1.238 21 P CA -0.241 62.467 63.100 -0.654 0.000 0.794 21 P CB 0.490 31.766 31.700 -0.708 0.000 0.959 22 D N 0.085 120.410 120.400 -0.125 0.000 2.309 22 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 22 D C 1.157 177.411 176.300 -0.076 0.000 0.968 22 D CA 0.917 54.885 54.000 -0.053 0.000 0.882 22 D CB -0.440 40.330 40.800 -0.051 0.000 0.918 22 D HN 0.509 nan 8.370 nan 0.000 0.503 23 N N -0.018 118.587 118.700 -0.158 0.000 2.449 23 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 23 N C -0.334 174.924 175.510 -0.420 0.000 1.161 23 N CA -0.031 52.856 53.050 -0.270 0.000 0.863 23 N CB -0.213 38.075 38.487 -0.333 0.000 0.980 23 N HN 0.125 nan 8.380 nan 0.000 0.458 24 Y N 1.575 121.825 120.300 -0.083 0.000 2.330 24 Y HA 0.497 5.047 4.550 -0.000 0.000 0.336 24 Y C 0.654 176.522 175.900 -0.052 0.000 1.036 24 Y CA -1.052 57.007 58.100 -0.068 0.000 1.125 24 Y CB 1.216 39.647 38.460 -0.048 0.000 1.194 24 Y HN -0.005 nan 8.280 nan 0.000 0.469 25 I N -0.358 120.261 120.570 0.081 0.000 2.730 25 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 25 I C -0.107 176.030 176.117 0.034 0.000 1.089 25 I CA -1.115 60.203 61.300 0.031 0.000 1.041 25 I CB 2.239 40.216 38.000 -0.039 0.000 1.235 25 I HN 0.530 nan 8.210 nan 0.000 0.423 26 T N 0.392 114.975 114.554 0.048 0.000 2.788 26 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 26 T C 0.797 175.515 174.700 0.030 0.000 1.007 26 T CA -0.496 61.639 62.100 0.058 0.000 1.005 26 T CB 1.295 70.210 68.868 0.079 0.000 1.012 26 T HN 0.776 nan 8.240 nan 0.000 0.530 27 K N 0.323 120.762 120.400 0.066 0.000 2.152 27 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 27 K C 2.718 179.438 176.600 0.200 0.000 1.048 27 K CA 1.377 57.745 56.287 0.135 0.000 0.933 27 K CB -0.353 32.294 32.500 0.245 0.000 0.721 27 K HN 0.538 nan 8.250 nan 0.000 0.447 28 S N 1.290 117.076 115.700 0.143 0.000 2.351 28 S HA -0.178 4.292 4.470 -0.000 0.000 0.220 28 S C 1.767 176.434 174.600 0.112 0.000 1.035 28 S CA 1.404 59.678 58.200 0.123 0.000 1.031 28 S CB -0.201 63.051 63.200 0.086 0.000 0.928 28 S HN 0.348 nan 8.310 nan 0.000 0.433 29 E N 1.124 121.374 120.200 0.083 0.000 2.085 29 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 29 E C 2.338 178.980 176.600 0.070 0.000 0.994 29 E CA 1.079 57.517 56.400 0.063 0.000 0.801 29 E CB -0.284 29.440 29.700 0.039 0.000 0.743 29 E HN 0.504 nan 8.360 nan 0.000 0.453 30 A N 1.126 123.984 122.820 0.064 0.000 1.858 30 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 30 A C 2.080 179.833 177.584 0.282 0.000 1.190 30 A CA 1.643 53.727 52.037 0.077 0.000 0.617 30 A CB -0.559 18.333 19.000 -0.180 0.000 0.827 30 A HN 0.185 nan 8.150 nan 0.000 0.443 31 Q N -0.738 119.285 119.800 0.371 0.000 2.096 31 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 31 Q C 2.380 178.478 176.000 0.162 0.000 0.982 31 Q CA 1.404 57.385 55.803 0.297 0.000 0.850 31 Q CB -0.428 28.448 28.738 0.230 0.000 0.901 31 Q HN 0.692 nan 8.270 nan 0.000 0.422 32 A N 0.708 123.602 122.820 0.124 0.000 1.978 32 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 32 A C 1.933 179.564 177.584 0.077 0.000 1.170 32 A CA 1.153 53.239 52.037 0.082 0.000 0.636 32 A CB -0.539 18.500 19.000 0.065 0.000 0.810 32 A HN 0.319 nan 8.150 nan 0.000 0.448 33 L N -2.041 119.238 121.223 0.094 0.000 2.418 33 L HA 0.162 4.502 4.340 -0.000 0.000 0.218 33 L C 1.654 178.582 176.870 0.096 0.000 1.125 33 L CA 0.680 55.569 54.840 0.081 0.000 0.835 33 L CB -0.111 41.989 42.059 0.068 0.000 0.953 33 L HN 0.609 nan 8.230 nan 0.000 0.454 34 G N -1.383 107.491 108.800 0.123 0.000 2.148 34 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.157 34 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.157 34 G C -0.340 174.653 174.900 0.154 0.000 1.012 34 G CA -0.464 44.695 45.100 0.099 0.000 0.677 34 G HN 0.232 nan 8.290 nan 0.000 0.506 35 W N 1.643 122.941 121.300 -0.003 0.000 2.253 35 W HA 0.556 5.216 4.660 0.000 0.000 0.322 35 W C -0.296 176.220 176.519 -0.005 0.000 1.342 35 W CA -0.749 56.590 57.345 -0.010 0.000 1.218 35 W CB 1.002 30.455 29.460 -0.012 0.000 1.205 35 W HN 0.267 nan 8.180 nan 0.000 0.551 36 V N 9.511 129.216 119.914 -0.347 0.000 2.326 36 V HA 0.300 4.420 4.120 -0.000 0.000 0.281 36 V C 1.155 176.782 176.094 -0.778 0.000 1.015 36 V CA -0.040 61.965 62.300 -0.493 0.000 0.823 36 V CB 0.240 31.941 31.823 -0.204 0.000 1.009 36 V HN 0.902 nan 8.190 nan 0.000 0.436 37 A N 3.993 126.119 122.820 -1.157 0.000 1.903 37 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 37 A C 2.215 179.721 177.584 -0.131 0.000 1.191 37 A CA 2.674 54.273 52.037 -0.731 0.000 0.638 37 A CB -0.450 18.183 19.000 -0.612 0.000 0.823 37 A HN 0.718 nan 8.150 nan 0.000 0.451 38 S N -0.524 115.114 115.700 -0.102 0.000 2.547 38 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 38 S C 1.555 176.234 174.600 0.132 0.000 0.980 38 S CA 1.082 59.349 58.200 0.112 0.000 0.941 38 S CB -0.026 63.203 63.200 0.048 0.000 0.763 38 S HN 0.538 nan 8.310 nan 0.000 0.532 39 K N 0.191 120.549 120.400 -0.071 0.000 2.354 39 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 39 K C 1.261 177.573 176.600 -0.479 0.000 1.045 39 K CA 0.610 56.815 56.287 -0.137 0.000 1.026 39 K CB 0.012 32.453 32.500 -0.098 0.000 0.866 39 K HN 0.354 nan 8.250 nan 0.000 0.530 40 G N 4.076 112.510 108.800 -0.611 0.000 2.249 40 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.273 40 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.273 40 G C 0.170 174.939 174.900 -0.218 0.000 1.036 40 G CA 0.672 45.300 45.100 -0.787 0.000 0.824 40 G HN 0.458 nan 8.290 nan 0.000 0.504 41 N N -0.213 118.488 118.700 0.002 0.000 2.295 41 N HA 0.233 4.972 4.740 -0.000 0.000 0.221 41 N C 1.639 177.275 175.510 0.210 0.000 1.129 41 N CA 0.184 53.288 53.050 0.089 0.000 0.836 41 N CB 0.229 38.747 38.487 0.052 0.000 1.040 41 N HN 0.449 nan 8.380 nan 0.000 0.494 42 L N 0.790 122.184 121.223 0.286 0.000 2.042 42 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 42 L C 2.260 179.178 176.870 0.080 0.000 1.076 42 L CA 1.869 56.760 54.840 0.085 0.000 0.749 42 L CB -0.767 41.079 42.059 -0.354 0.000 0.893 42 L HN 0.271 nan 8.230 nan 0.000 0.432 43 A N -0.926 121.979 122.820 0.142 0.000 1.978 43 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 43 A C 1.965 179.569 177.584 0.033 0.000 1.170 43 A CA 1.982 54.064 52.037 0.074 0.000 0.636 43 A CB -0.745 18.267 19.000 0.021 0.000 0.810 43 A HN 0.570 nan 8.150 nan 0.000 0.448 44 D N -0.417 120.009 120.400 0.044 0.000 2.123 44 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 44 D C 2.271 178.591 176.300 0.034 0.000 0.976 44 D CA 1.871 55.889 54.000 0.030 0.000 0.831 44 D CB -0.408 40.410 40.800 0.031 0.000 0.974 44 D HN 0.450 nan 8.370 nan 0.000 0.469 45 V N -1.129 118.817 119.914 0.054 0.000 2.446 45 V HA 0.273 4.393 4.120 -0.000 0.000 0.244 45 V C 1.126 177.235 176.094 0.026 0.000 1.039 45 V CA 1.062 63.393 62.300 0.051 0.000 1.045 45 V CB -0.580 31.298 31.823 0.092 0.000 0.681 45 V HN 0.108 nan 8.190 nan 0.000 0.459 46 A N 1.722 124.548 122.820 0.011 0.000 3.030 46 A HA 0.728 5.048 4.320 -0.000 0.000 0.335 46 A C -2.897 174.672 177.584 -0.024 0.000 1.089 46 A CA -1.413 50.614 52.037 -0.017 0.000 0.807 46 A CB 0.084 19.059 19.000 -0.042 0.000 1.099 46 A HN 0.399 nan 8.150 nan 0.000 0.474 47 P HA 0.297 nan 4.420 nan 0.000 0.267 47 P C 1.165 178.439 177.300 -0.043 0.000 1.209 47 P CA 1.885 64.970 63.100 -0.024 0.000 0.763 47 P CB 0.906 32.592 31.700 -0.023 0.000 0.816 48 G N 1.688 110.458 108.800 -0.050 0.000 2.199 48 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 48 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 48 G C 0.197 175.031 174.900 -0.110 0.000 0.982 48 G CA -0.128 44.926 45.100 -0.077 0.000 0.632 48 G HN 0.507 nan 8.290 nan 0.000 0.529 49 K N 0.715 121.053 120.400 -0.103 0.000 2.087 49 K HA 0.786 5.106 4.320 -0.000 0.000 0.255 49 K C -0.015 176.476 176.600 -0.182 0.000 0.988 49 K CA -0.231 55.954 56.287 -0.171 0.000 0.915 49 K CB 1.551 33.962 32.500 -0.148 0.000 1.043 49 K HN 0.164 nan 8.250 nan 0.000 0.457 50 S N 0.723 116.223 115.700 -0.334 0.000 2.599 50 S HA 0.517 4.987 4.470 -0.000 0.000 0.287 50 S C -0.345 174.109 174.600 -0.243 0.000 1.105 50 S CA -0.802 57.193 58.200 -0.342 0.000 0.899 50 S CB 1.275 64.220 63.200 -0.425 0.000 1.100 50 S HN 0.300 nan 8.310 nan 0.000 0.482 51 I N 2.349 122.773 120.570 -0.242 0.000 2.395 51 I HA 0.616 4.786 4.170 -0.000 0.000 0.289 51 I C 0.811 177.023 176.117 0.158 0.000 1.023 51 I CA 0.361 61.575 61.300 -0.143 0.000 1.350 51 I CB 0.396 38.224 38.000 -0.287 0.000 1.409 51 I HN 0.818 nan 8.210 nan 0.000 0.507 52 G N 2.536 111.458 108.800 0.203 0.000 2.556 52 G HA2 0.510 4.470 3.960 -0.000 0.000 0.294 52 G HA3 0.510 4.470 3.960 -0.000 0.000 0.294 52 G C -0.074 174.909 174.900 0.139 0.000 1.516 52 G CA 0.143 45.346 45.100 0.172 0.000 0.824 52 G HN 0.922 nan 8.290 nan 0.000 0.535 53 G N -0.065 108.829 108.800 0.157 0.000 2.255 53 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.196 53 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.196 53 G C -0.064 174.922 174.900 0.144 0.000 0.998 53 G CA 0.297 45.512 45.100 0.192 0.000 0.656 53 G HN 0.791 nan 8.290 nan 0.000 0.490 54 D N 1.134 121.611 120.400 0.127 0.000 2.362 54 D HA 0.327 4.966 4.640 -0.000 0.000 0.242 54 D C 1.059 177.411 176.300 0.086 0.000 1.132 54 D CA -0.133 53.930 54.000 0.105 0.000 0.907 54 D CB 0.939 41.811 40.800 0.121 0.000 1.195 54 D HN 0.069 nan 8.370 nan 0.000 0.429 55 I N 1.709 122.316 120.570 0.062 0.000 2.618 55 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 55 I C 0.224 176.400 176.117 0.098 0.000 1.146 55 I CA 0.169 61.499 61.300 0.049 0.000 1.425 55 I CB -0.306 37.702 38.000 0.013 0.000 1.383 55 I HN 0.221 nan 8.210 nan 0.000 0.562 56 F N 6.354 126.291 119.950 -0.022 0.000 2.388 56 F HA 0.189 4.716 4.527 0.000 0.000 0.358 56 F C 1.403 177.178 175.800 -0.042 0.000 1.122 56 F CA -0.446 57.526 58.000 -0.046 0.000 1.056 56 F CB 1.350 40.324 39.000 -0.043 0.000 1.155 56 F HN 0.603 nan 8.300 nan 0.000 0.461 57 S N 3.661 119.004 115.700 -0.594 0.000 2.356 57 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 57 S C 1.121 175.422 174.600 -0.498 0.000 1.032 57 S CA 1.308 59.245 58.200 -0.439 0.000 1.005 57 S CB -0.586 62.389 63.200 -0.376 0.000 0.867 57 S HN 0.932 nan 8.310 nan 0.000 0.449 58 N N 0.319 118.445 118.700 -0.957 0.000 2.776 58 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 58 N C 0.719 176.070 175.510 -0.264 0.000 1.111 58 N CA 0.921 53.714 53.050 -0.429 0.000 0.711 58 N CB -1.855 36.528 38.487 -0.172 0.000 1.065 58 N HN 0.338 nan 8.380 nan 0.000 0.556 59 R N -0.047 120.263 120.500 -0.316 0.000 2.081 59 R HA 0.002 4.341 4.340 -0.000 0.000 0.235 59 R C 1.536 177.769 176.300 -0.112 0.000 1.131 59 R CA 1.578 57.567 56.100 -0.184 0.000 0.960 59 R CB -0.573 29.618 30.300 -0.181 0.000 0.856 59 R HN 0.469 nan 8.270 nan 0.000 0.436 60 E N -0.537 119.609 120.200 -0.091 0.000 2.478 60 E HA 0.048 4.398 4.350 -0.000 0.000 0.198 60 E C 1.265 177.856 176.600 -0.014 0.000 1.046 60 E CA 0.724 57.109 56.400 -0.026 0.000 0.870 60 E CB -0.367 29.346 29.700 0.022 0.000 0.818 60 E HN 0.611 nan 8.360 nan 0.000 0.527 61 G N 2.269 111.041 108.800 -0.047 0.000 2.323 61 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.292 61 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.292 61 G C 0.757 175.620 174.900 -0.062 0.000 1.040 61 G CA 0.954 46.017 45.100 -0.062 0.000 0.942 61 G HN 0.315 nan 8.290 nan 0.000 0.506 62 K N -1.270 119.101 120.400 -0.048 0.000 2.365 62 K HA 0.276 4.596 4.320 -0.000 0.000 0.197 62 K C 1.245 177.686 176.600 -0.264 0.000 1.042 62 K CA 0.314 56.594 56.287 -0.012 0.000 0.987 62 K CB 0.264 32.919 32.500 0.258 0.000 0.779 62 K HN 0.477 nan 8.250 nan 0.000 0.484 63 L N 2.217 123.120 121.223 -0.534 0.000 2.344 63 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 63 L C -2.198 174.404 176.870 -0.446 0.000 1.035 63 L CA -2.508 51.791 54.840 -0.903 0.000 0.807 63 L CB 1.123 42.161 42.059 -1.702 0.000 1.237 63 L HN -0.092 nan 8.230 nan 0.000 0.442 64 P HA 0.084 nan 4.420 nan 0.000 0.271 64 P C -0.337 177.075 177.300 0.187 0.000 1.233 64 P CA -0.125 62.980 63.100 0.008 0.000 0.764 64 P CB 0.858 32.606 31.700 0.080 0.000 0.825 65 G N 3.077 111.940 108.800 0.106 0.000 2.395 65 G HA2 0.502 4.462 3.960 -0.000 0.000 0.283 65 G HA3 0.502 4.462 3.960 -0.000 0.000 0.283 65 G C -0.648 174.289 174.900 0.062 0.000 1.178 65 G CA -0.320 44.848 45.100 0.113 0.000 0.837 65 G HN 0.553 nan 8.290 nan 0.000 0.518 66 K N -0.189 120.232 120.400 0.035 0.000 2.607 66 K HA 0.300 4.620 4.320 -0.000 0.000 0.287 66 K C -0.143 176.435 176.600 -0.037 0.000 0.996 66 K CA -0.705 55.577 56.287 -0.009 0.000 0.876 66 K CB 1.501 33.982 32.500 -0.031 0.000 1.496 66 K HN 0.645 nan 8.250 nan 0.000 0.415 67 S N 0.600 116.277 115.700 -0.039 0.000 2.589 67 S HA 0.238 4.708 4.470 -0.000 0.000 0.306 67 S C 0.864 175.423 174.600 -0.068 0.000 1.221 67 S CA 0.465 58.639 58.200 -0.044 0.000 1.159 67 S CB -0.265 62.913 63.200 -0.035 0.000 0.990 67 S HN 0.995 nan 8.310 nan 0.000 0.514 68 G N 2.507 111.265 108.800 -0.071 0.000 2.249 68 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 68 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 68 G C -0.024 174.789 174.900 -0.146 0.000 1.036 68 G CA 0.339 45.384 45.100 -0.092 0.000 0.824 68 G HN 0.990 nan 8.290 nan 0.000 0.504 69 R N 0.564 120.961 120.500 -0.171 0.000 2.255 69 R HA 0.578 4.918 4.340 -0.000 0.000 0.326 69 R C 0.365 176.476 176.300 -0.314 0.000 0.986 69 R CA 0.236 56.158 56.100 -0.297 0.000 0.847 69 R CB 0.754 30.861 30.300 -0.322 0.000 1.111 69 R HN 0.341 nan 8.270 nan 0.000 0.452 70 T N 0.600 114.908 114.554 -0.410 0.000 2.885 70 T HA 0.512 4.862 4.350 -0.000 0.000 0.285 70 T C -0.767 173.611 174.700 -0.536 0.000 1.019 70 T CA -0.742 61.169 62.100 -0.315 0.000 1.010 70 T CB 1.045 69.802 68.868 -0.185 0.000 1.022 70 T HN 0.543 nan 8.240 nan 0.000 0.466 71 W N 0.911 122.106 121.300 -0.176 0.000 2.627 71 W HA 0.739 5.399 4.660 -0.000 0.000 0.339 71 W C 0.581 176.966 176.519 -0.223 0.000 1.058 71 W CA -0.963 56.262 57.345 -0.200 0.000 1.223 71 W CB 1.746 31.168 29.460 -0.064 0.000 1.389 71 W HN 0.554 nan 8.180 nan 0.000 0.541 72 R N 1.301 121.689 120.500 -0.187 0.000 2.771 72 R HA 0.447 4.787 4.340 -0.000 0.000 0.274 72 R C -0.793 175.325 176.300 -0.304 0.000 0.987 72 R CA -1.127 54.739 56.100 -0.391 0.000 0.908 72 R CB 2.783 32.565 30.300 -0.864 0.000 1.213 72 R HN 0.647 nan 8.270 nan 0.000 0.468 73 E N 0.599 120.801 120.200 0.003 0.000 2.359 73 E HA 0.843 5.193 4.350 -0.000 0.000 0.266 73 E C -1.534 175.220 176.600 0.256 0.000 0.920 73 E CA -1.259 55.250 56.400 0.181 0.000 0.788 73 E CB 2.246 32.088 29.700 0.236 0.000 1.279 73 E HN 0.550 nan 8.360 nan 0.000 0.438 74 A N 1.461 124.413 122.820 0.220 0.000 2.547 74 A HA 0.453 4.773 4.320 -0.000 0.000 0.297 74 A C -1.656 175.997 177.584 0.114 0.000 1.056 74 A CA -0.957 51.127 52.037 0.077 0.000 0.688 74 A CB 1.426 20.276 19.000 -0.250 0.000 1.282 74 A HN 0.612 nan 8.150 nan 0.000 0.400 75 D N 1.299 121.803 120.400 0.174 0.000 2.382 75 D HA 0.470 5.110 4.640 -0.000 0.000 0.245 75 D C 0.044 176.424 176.300 0.135 0.000 1.120 75 D CA 0.541 54.615 54.000 0.124 0.000 0.890 75 D CB 0.655 41.488 40.800 0.055 0.000 1.201 75 D HN 0.319 nan 8.370 nan 0.000 0.433 76 I N 2.228 122.780 120.570 -0.030 0.000 2.603 76 I HA 0.197 4.367 4.170 -0.000 0.000 0.300 76 I C 0.397 176.426 176.117 -0.147 0.000 1.017 76 I CA -0.614 60.562 61.300 -0.207 0.000 1.098 76 I CB 1.581 39.120 38.000 -0.768 0.000 1.279 76 I HN 0.361 nan 8.210 nan 0.000 0.437 77 N N 2.615 121.228 118.700 -0.146 0.000 2.741 77 N HA -0.293 4.447 4.740 -0.000 0.000 0.250 77 N C -0.586 174.911 175.510 -0.021 0.000 1.115 77 N CA 0.787 53.782 53.050 -0.091 0.000 0.724 77 N CB -1.702 36.725 38.487 -0.100 0.000 1.090 77 N HN 0.649 nan 8.380 nan 0.000 0.558 78 Y N 0.826 121.067 120.300 -0.099 0.000 2.313 78 Y HA 0.442 4.992 4.550 -0.000 0.000 0.332 78 Y C 1.735 177.579 175.900 -0.094 0.000 1.071 78 Y CA 0.893 58.945 58.100 -0.080 0.000 1.169 78 Y CB 0.891 39.305 38.460 -0.076 0.000 1.192 78 Y HN 0.177 nan 8.280 nan 0.000 0.487 79 T N -0.415 113.622 114.554 -0.861 0.000 3.105 79 T HA 0.312 4.662 4.350 -0.000 0.000 0.257 79 T C 0.112 174.290 174.700 -0.871 0.000 0.949 79 T CA 0.435 62.172 62.100 -0.606 0.000 0.959 79 T CB -0.276 68.412 68.868 -0.301 0.000 1.205 79 T HN 0.680 nan 8.240 nan 0.000 0.496 80 S N -0.640 114.419 115.700 -1.068 0.000 2.611 80 S HA 0.678 5.148 4.470 -0.000 0.000 0.268 80 S C 0.220 174.627 174.600 -0.322 0.000 1.156 80 S CA 0.077 57.921 58.200 -0.594 0.000 0.817 80 S CB 1.153 64.207 63.200 -0.243 0.000 1.122 80 S HN 1.811 nan 8.310 nan 0.000 0.466 81 G N 0.430 109.234 108.800 0.006 0.000 2.568 81 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.222 81 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.222 81 G C -0.649 174.398 174.900 0.244 0.000 1.321 81 G CA -0.361 44.789 45.100 0.084 0.000 0.893 81 G HN 1.190 nan 8.290 nan 0.000 0.569 82 F N 1.866 121.980 119.950 0.273 0.000 2.506 82 F HA 0.432 4.959 4.527 -0.000 0.000 0.351 82 F C 1.891 177.901 175.800 0.351 0.000 1.136 82 F CA 0.173 58.343 58.000 0.284 0.000 1.298 82 F CB 0.466 39.582 39.000 0.194 0.000 1.145 82 F HN 0.449 nan 8.300 nan 0.000 0.593 83 R N 2.076 122.862 120.500 0.477 0.000 2.583 83 R HA -0.020 4.320 4.340 -0.000 0.000 0.274 83 R C 0.178 176.662 176.300 0.307 0.000 0.998 83 R CA -0.277 56.006 56.100 0.304 0.000 1.081 83 R CB -0.069 30.354 30.300 0.205 0.000 0.940 83 R HN 0.679 nan 8.270 nan 0.000 0.413 84 N N 0.122 118.962 118.700 0.234 0.000 2.381 84 N HA -0.017 4.723 4.740 -0.000 0.000 0.289 84 N C 0.299 175.743 175.510 -0.109 0.000 1.288 84 N CA -0.386 52.733 53.050 0.116 0.000 0.960 84 N CB 0.271 38.821 38.487 0.106 0.000 1.116 84 N HN 0.471 nan 8.380 nan 0.000 0.557 85 S N -3.181 112.392 115.700 -0.212 0.000 2.572 85 S HA 0.186 4.656 4.470 -0.000 0.000 0.228 85 S C -0.749 173.619 174.600 -0.387 0.000 0.963 85 S CA -0.602 57.243 58.200 -0.591 0.000 0.939 85 S CB -0.527 62.491 63.200 -0.303 0.000 0.804 85 S HN 0.461 nan 8.310 nan 0.000 0.480 86 D N 2.710 122.999 120.400 -0.185 0.000 2.232 86 D HA 0.483 5.123 4.640 -0.000 0.000 0.242 86 D C -0.022 176.247 176.300 -0.051 0.000 1.093 86 D CA -0.138 53.841 54.000 -0.035 0.000 0.845 86 D CB 0.891 41.696 40.800 0.008 0.000 1.124 86 D HN 0.179 nan 8.370 nan 0.000 0.467 87 R N 1.834 122.366 120.500 0.054 0.000 2.651 87 R HA 0.495 4.835 4.340 -0.000 0.000 0.278 87 R C -0.646 175.851 176.300 0.328 0.000 1.010 87 R CA -0.876 55.281 56.100 0.096 0.000 0.896 87 R CB 2.296 32.571 30.300 -0.040 0.000 1.211 87 R HN 0.432 nan 8.270 nan 0.000 0.456 88 I N 2.521 123.275 120.570 0.308 0.000 2.353 88 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 88 I C -0.981 175.360 176.117 0.374 0.000 0.992 88 I CA -0.799 60.738 61.300 0.395 0.000 1.268 88 I CB 0.817 39.019 38.000 0.337 0.000 1.387 88 I HN 0.429 nan 8.210 nan 0.000 0.478 89 L N 9.035 130.492 121.223 0.391 0.000 2.298 89 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 89 L C -1.240 175.992 176.870 0.604 0.000 1.013 89 L CA -0.420 54.620 54.840 0.333 0.000 0.824 89 L CB 1.145 43.181 42.059 -0.037 0.000 1.221 89 L HN 0.494 nan 8.230 nan 0.000 0.418 90 Y N 1.117 121.665 120.300 0.414 0.000 2.462 90 Y HA 0.849 5.399 4.550 -0.000 0.000 0.346 90 Y C -0.073 175.751 175.900 -0.127 0.000 0.976 90 Y CA -1.480 56.773 58.100 0.256 0.000 1.044 90 Y CB 1.152 39.756 38.460 0.240 0.000 1.230 90 Y HN 0.501 nan 8.280 nan 0.000 0.455 91 S N 0.296 115.641 115.700 -0.592 0.000 2.722 91 S HA 0.355 4.825 4.470 -0.000 0.000 0.292 91 S C 0.707 174.675 174.600 -1.052 0.000 1.135 91 S CA -0.197 57.259 58.200 -1.241 0.000 1.003 91 S CB 1.197 63.340 63.200 -1.763 0.000 1.067 91 S HN 0.873 nan 8.310 nan 0.000 0.546 92 S N 0.097 115.241 115.700 -0.927 0.000 2.474 92 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 92 S C 0.658 174.694 174.600 -0.940 0.000 0.997 92 S CA 0.870 58.567 58.200 -0.837 0.000 0.949 92 S CB -0.767 62.148 63.200 -0.475 0.000 0.766 92 S HN 0.879 nan 8.310 nan 0.000 0.517 93 D N -0.739 119.185 120.400 -0.794 0.000 2.342 93 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 93 D C -0.213 175.850 176.300 -0.394 0.000 1.101 93 D CA -0.605 53.100 54.000 -0.491 0.000 0.837 93 D CB -1.152 39.495 40.800 -0.254 0.000 0.938 93 D HN 0.608 nan 8.370 nan 0.000 0.508 94 W N 0.151 121.426 121.300 -0.041 0.000 4.034 94 W HA -0.221 4.439 4.660 -0.000 0.000 0.345 94 W C -0.470 176.095 176.519 0.076 0.000 1.308 94 W CA -0.457 56.916 57.345 0.048 0.000 0.740 94 W CB -2.282 27.217 29.460 0.065 0.000 2.404 94 W HN 0.061 nan 8.180 nan 0.000 1.353 95 L N 2.131 123.413 121.223 0.097 0.000 2.331 95 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 95 L C 0.839 177.958 176.870 0.414 0.000 1.106 95 L CA -0.548 54.442 54.840 0.251 0.000 0.824 95 L CB 0.384 42.651 42.059 0.346 0.000 1.142 95 L HN -0.093 nan 8.230 nan 0.000 0.443 96 I N 3.401 124.226 120.570 0.424 0.000 2.436 96 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 96 I C -0.724 175.620 176.117 0.379 0.000 1.010 96 I CA -0.541 61.034 61.300 0.458 0.000 1.098 96 I CB 1.471 39.664 38.000 0.323 0.000 1.266 96 I HN 0.399 nan 8.210 nan 0.000 0.434 97 Y N 4.772 125.224 120.300 0.254 0.000 2.587 97 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 97 Y C 0.280 176.282 175.900 0.169 0.000 1.065 97 Y CA -0.920 57.269 58.100 0.149 0.000 1.126 97 Y CB 2.011 40.485 38.460 0.023 0.000 1.279 97 Y HN 0.480 nan 8.280 nan 0.000 0.489 98 K N -0.540 120.001 120.400 0.234 0.000 2.443 98 K HA 0.803 5.123 4.320 -0.000 0.000 0.251 98 K C -1.475 175.194 176.600 0.114 0.000 0.972 98 K CA -0.848 55.504 56.287 0.107 0.000 0.833 98 K CB 2.439 34.661 32.500 -0.463 0.000 1.317 98 K HN 0.579 nan 8.250 nan 0.000 0.441 99 T N -0.025 114.560 114.554 0.051 0.000 2.912 99 T HA 0.355 4.705 4.350 -0.000 0.000 0.299 99 T C -0.216 174.426 174.700 -0.097 0.000 1.052 99 T CA -0.334 61.660 62.100 -0.177 0.000 0.996 99 T CB 1.484 70.050 68.868 -0.504 0.000 1.070 99 T HN 0.790 nan 8.240 nan 0.000 0.465 100 T N -0.420 114.044 114.554 -0.149 0.000 3.111 100 T HA 0.255 4.605 4.350 -0.000 0.000 0.284 100 T C 0.003 174.633 174.700 -0.117 0.000 0.983 100 T CA -0.169 61.892 62.100 -0.064 0.000 0.900 100 T CB -0.016 68.842 68.868 -0.018 0.000 1.132 100 T HN 0.611 nan 8.240 nan 0.000 0.531 101 D N -0.001 120.288 120.400 -0.184 0.000 2.819 101 D HA 0.164 4.804 4.640 -0.000 0.000 0.326 101 D C -0.078 176.182 176.300 -0.066 0.000 1.408 101 D CA -0.728 53.209 54.000 -0.106 0.000 0.811 101 D CB -1.192 39.554 40.800 -0.089 0.000 1.148 101 D HN 0.445 nan 8.370 nan 0.000 0.457 102 H N -0.169 118.735 119.070 -0.277 0.000 2.819 102 H HA -0.254 4.302 4.556 -0.000 0.000 0.315 102 H C -0.420 174.752 175.328 -0.260 0.000 1.242 102 H CA 0.857 56.693 56.048 -0.353 0.000 1.157 102 H CB -2.049 27.672 29.762 -0.069 0.000 1.451 102 H HN 0.312 nan 8.280 nan 0.000 0.430 103 Y N -4.448 115.757 120.300 -0.159 0.000 4.881 103 Y HA -0.433 4.117 4.550 -0.000 0.000 0.241 103 Y C 1.761 177.455 175.900 -0.343 0.000 0.985 103 Y CA 1.209 59.107 58.100 -0.336 0.000 1.976 103 Y CB -2.036 36.538 38.460 0.190 0.000 1.528 103 Y HN 0.557 nan 8.280 nan 0.000 0.581 104 Q N 0.569 120.282 119.800 -0.145 0.000 2.079 104 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 104 Q C 1.064 176.953 176.000 -0.184 0.000 0.974 104 Q CA 1.732 57.491 55.803 -0.073 0.000 0.840 104 Q CB 0.128 28.848 28.738 -0.030 0.000 0.898 104 Q HN 0.656 nan 8.270 nan 0.000 0.430 105 T N -2.260 112.059 114.554 -0.393 0.000 2.903 105 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 105 T C -0.888 173.440 174.700 -0.619 0.000 1.093 105 T CA -0.847 61.057 62.100 -0.327 0.000 1.002 105 T CB 1.302 70.098 68.868 -0.120 0.000 1.127 105 T HN -0.046 nan 8.240 nan 0.000 0.488 106 F N 0.227 120.193 119.950 0.027 0.000 2.579 106 F HA 0.725 5.252 4.527 -0.000 0.000 0.324 106 F C 0.485 176.342 175.800 0.096 0.000 1.058 106 F CA -0.764 57.278 58.000 0.071 0.000 0.944 106 F CB 2.762 41.822 39.000 0.100 0.000 1.245 106 F HN 0.629 nan 8.300 nan 0.000 0.477 107 T N 1.015 115.715 114.554 0.243 0.000 2.848 107 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 107 T C -0.766 173.784 174.700 -0.249 0.000 0.995 107 T CA -0.983 61.125 62.100 0.013 0.000 0.970 107 T CB 1.573 70.391 68.868 -0.085 0.000 0.976 107 T HN 0.500 nan 8.240 nan 0.000 0.441 108 K N 3.112 123.157 120.400 -0.592 0.000 2.412 108 K HA 0.267 4.587 4.320 -0.000 0.000 0.281 108 K C 0.833 177.167 176.600 -0.443 0.000 1.027 108 K CA -0.025 55.642 56.287 -1.034 0.000 0.989 108 K CB 0.115 32.192 32.500 -0.705 0.000 0.935 108 K HN 0.729 nan 8.250 nan 0.000 0.475 109 I N 0.085 120.494 120.570 -0.269 0.000 4.526 109 I HA 0.311 4.481 4.170 -0.000 0.000 0.330 109 I C -0.011 176.085 176.117 -0.035 0.000 1.323 109 I CA -0.716 60.516 61.300 -0.112 0.000 1.218 109 I CB 0.397 38.357 38.000 -0.068 0.000 1.233 109 I HN 0.307 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.493 120.500 -0.012 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.132 56.100 0.054 0.000 0.921 110 R CB 0.000 30.365 30.300 0.109 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535