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 1ou9_1_B DATA FIRST_RESID 4 DATA SEQUENCE KSSPKRPYLL RAYYDWLVDN SFTPYLVVDA TYLGVNVPVE YVKDGQIVLN DATA SEQUENCE LSASATGNLQ LTNDFIQFNA RFKGVSRELY IPXGAALAIY ARENGDGVXF DATA SEQUENCE EPEEIYDELN I 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.587 176.600 -0.022 0.000 0.988 4 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 4 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 5 S N -0.150 115.533 115.700 -0.029 0.000 2.638 5 S HA 0.543 5.012 4.470 -0.001 0.000 0.274 5 S C -0.290 174.288 174.600 -0.038 0.000 1.157 5 S CA -0.424 57.756 58.200 -0.033 0.000 0.826 5 S CB 1.578 64.752 63.200 -0.043 0.000 1.139 5 S HN 0.240 nan 8.310 nan 0.000 0.474 6 S N 0.361 116.044 115.700 -0.030 0.000 2.600 6 S HA 0.598 5.067 4.470 -0.001 0.000 0.265 6 S C -2.742 171.840 174.600 -0.030 0.000 1.325 6 S CA -0.783 57.408 58.200 -0.016 0.000 1.002 6 S CB -0.878 62.346 63.200 0.040 0.000 0.921 6 S HN 0.621 nan 8.310 nan 0.000 0.554 7 P HA 0.285 nan 4.420 nan 0.000 0.271 7 P C -0.034 177.316 177.300 0.084 0.000 1.216 7 P CA -0.485 62.581 63.100 -0.057 0.000 0.776 7 P CB 0.441 32.020 31.700 -0.202 0.000 0.881 8 K N 1.672 122.120 120.400 0.080 0.000 2.305 8 K HA -0.020 4.299 4.320 -0.001 0.000 0.199 8 K C 1.975 178.699 176.600 0.206 0.000 1.047 8 K CA 0.315 56.679 56.287 0.129 0.000 0.976 8 K CB -0.003 32.539 32.500 0.070 0.000 0.765 8 K HN 0.313 nan 8.250 nan 0.000 0.474 9 R N 1.507 122.092 120.500 0.142 0.000 2.133 9 R HA -0.178 4.161 4.340 -0.001 0.000 0.245 9 R C -1.010 175.197 176.300 -0.154 0.000 1.137 9 R CA 2.024 58.093 56.100 -0.051 0.000 0.947 9 R CB -0.996 29.257 30.300 -0.078 0.000 0.865 9 R HN 0.080 nan 8.270 nan 0.000 0.437 10 P HA -0.140 nan 4.420 nan 0.000 0.216 10 P C 0.538 177.737 177.300 -0.168 0.000 1.150 10 P CA 1.411 64.402 63.100 -0.182 0.000 0.837 10 P CB -0.137 31.423 31.700 -0.234 0.000 0.786 11 Y N -0.797 119.496 120.300 -0.013 0.000 2.242 11 Y HA -0.090 4.459 4.550 -0.002 0.000 0.291 11 Y C 2.335 178.293 175.900 0.096 0.000 1.137 11 Y CA 0.953 59.073 58.100 0.033 0.000 1.181 11 Y CB -1.333 37.147 38.460 0.034 0.000 0.989 11 Y HN -0.152 nan 8.280 nan 0.000 0.527 12 L N -0.753 120.638 121.223 0.281 0.000 2.093 12 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 12 L C 2.444 179.590 176.870 0.460 0.000 1.085 12 L CA 0.584 55.650 54.840 0.378 0.000 0.755 12 L CB -0.505 41.799 42.059 0.408 0.000 0.904 12 L HN 0.295 nan 8.230 nan 0.000 0.435 13 L N 0.500 121.863 121.223 0.233 0.000 2.017 13 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 13 L C 2.685 179.731 176.870 0.294 0.000 1.073 13 L CA 1.862 56.867 54.840 0.276 0.000 0.745 13 L CB -0.641 41.378 42.059 -0.067 0.000 0.894 13 L HN 0.287 nan 8.230 nan 0.000 0.432 14 R N -0.388 120.204 120.500 0.154 0.000 2.092 14 R HA -0.097 4.242 4.340 -0.001 0.000 0.231 14 R C 2.291 178.741 176.300 0.250 0.000 1.119 14 R CA 1.223 57.412 56.100 0.148 0.000 0.970 14 R CB -0.329 29.977 30.300 0.010 0.000 0.864 14 R HN 0.504 nan 8.270 nan 0.000 0.440 15 A N 0.527 123.499 122.820 0.254 0.000 1.858 15 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 15 A C 1.824 179.543 177.584 0.224 0.000 1.190 15 A CA 1.264 53.424 52.037 0.206 0.000 0.617 15 A CB -0.767 18.335 19.000 0.169 0.000 0.827 15 A HN 0.297 nan 8.150 nan 0.000 0.443 16 Y N -2.207 118.254 120.300 0.268 0.000 2.293 16 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 16 Y C 2.288 178.402 175.900 0.357 0.000 1.137 16 Y CA 1.573 59.863 58.100 0.316 0.000 1.202 16 Y CB -0.616 38.001 38.460 0.262 0.000 0.990 16 Y HN 0.520 nan 8.280 nan 0.000 0.537 17 Y N 1.137 121.640 120.300 0.339 0.000 2.145 17 Y HA -0.284 4.265 4.550 -0.001 0.000 0.286 17 Y C 2.007 178.002 175.900 0.158 0.000 1.145 17 Y CA 1.988 60.216 58.100 0.214 0.000 1.148 17 Y CB -0.373 38.166 38.460 0.132 0.000 0.981 17 Y HN 0.065 nan 8.280 nan 0.000 0.507 18 D N -0.829 119.729 120.400 0.264 0.000 2.117 18 D HA -0.223 4.416 4.640 -0.001 0.000 0.197 18 D C 1.770 178.102 176.300 0.053 0.000 0.987 18 D CA 1.438 55.516 54.000 0.130 0.000 0.829 18 D CB -0.936 39.961 40.800 0.161 0.000 0.961 18 D HN 0.603 nan 8.370 nan 0.000 0.460 19 W N 1.597 122.871 121.300 -0.042 0.000 2.358 19 W HA -0.119 4.540 4.660 -0.001 0.000 0.303 19 W C 2.005 178.484 176.519 -0.065 0.000 1.208 19 W CA 1.127 58.427 57.345 -0.075 0.000 1.274 19 W CB -0.477 28.907 29.460 -0.125 0.000 1.138 19 W HN -0.091 nan 8.180 nan 0.000 0.515 20 L N -0.318 120.894 121.223 -0.017 0.000 1.994 20 L HA -0.271 4.068 4.340 -0.001 0.000 0.208 20 L C 2.344 179.000 176.870 -0.356 0.000 1.071 20 L CA 1.548 56.282 54.840 -0.176 0.000 0.745 20 L CB -1.354 40.735 42.059 0.050 0.000 0.892 20 L HN -0.152 nan 8.230 nan 0.000 0.431 21 V N -0.421 119.277 119.914 -0.360 0.000 2.407 21 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 21 V C 1.901 177.802 176.094 -0.323 0.000 1.055 21 V CA 1.755 63.848 62.300 -0.345 0.000 1.049 21 V CB -0.553 31.058 31.823 -0.354 0.000 0.662 21 V HN 0.428 nan 8.190 nan 0.000 0.455 22 D N 0.003 120.206 120.400 -0.328 0.000 2.264 22 D HA -0.077 4.562 4.640 -0.001 0.000 0.208 22 D C 1.643 177.671 176.300 -0.453 0.000 0.966 22 D CA 0.818 54.631 54.000 -0.311 0.000 0.864 22 D CB -0.271 40.390 40.800 -0.232 0.000 0.933 22 D HN 0.415 nan 8.370 nan 0.000 0.499 23 N N 0.054 118.328 118.700 -0.711 0.000 2.235 23 N HA 0.012 4.751 4.740 -0.001 0.000 0.209 23 N C -0.356 174.517 175.510 -1.060 0.000 1.122 23 N CA 0.063 52.524 53.050 -0.981 0.000 0.845 23 N CB 0.676 38.272 38.487 -1.485 0.000 1.004 23 N HN -0.201 nan 8.380 nan 0.000 0.499 24 S N 0.279 115.599 115.700 -0.633 0.000 3.641 24 S HA -0.174 4.295 4.470 -0.001 0.000 0.346 24 S C -0.059 174.376 174.600 -0.276 0.000 1.074 24 S CA 0.575 58.535 58.200 -0.400 0.000 1.026 24 S CB -1.816 61.200 63.200 -0.307 0.000 0.908 24 S HN 0.376 nan 8.310 nan 0.000 0.479 25 F N 0.499 120.299 119.950 -0.251 0.000 2.432 25 F HA 0.372 4.898 4.527 -0.001 0.000 0.329 25 F C 1.128 176.805 175.800 -0.205 0.000 1.076 25 F CA -1.140 56.727 58.000 -0.220 0.000 1.018 25 F CB 1.223 40.078 39.000 -0.242 0.000 1.201 25 F HN -0.106 nan 8.300 nan 0.000 0.489 26 T N 3.564 118.132 114.554 0.023 0.000 2.728 26 T HA 0.230 4.580 4.350 -0.001 0.000 0.296 26 T C -2.607 172.053 174.700 -0.067 0.000 0.940 26 T CA -1.453 60.615 62.100 -0.052 0.000 1.013 26 T CB 0.724 69.540 68.868 -0.086 0.000 0.912 26 T HN 0.112 nan 8.240 nan 0.000 0.484 27 P HA 0.235 nan 4.420 nan 0.000 0.276 27 P C -1.061 176.317 177.300 0.130 0.000 1.253 27 P CA -0.408 62.693 63.100 0.001 0.000 0.766 27 P CB 0.208 31.876 31.700 -0.054 0.000 0.845 28 Y N 3.053 123.144 120.300 -0.350 0.000 2.335 28 Y HA 0.461 5.010 4.550 -0.002 0.000 0.338 28 Y C 0.034 175.712 175.900 -0.371 0.000 0.977 28 Y CA -1.249 56.579 58.100 -0.452 0.000 1.114 28 Y CB 1.406 39.360 38.460 -0.843 0.000 1.182 28 Y HN 0.224 nan 8.280 nan 0.000 0.463 29 L N 4.378 125.561 121.223 -0.066 0.000 2.317 29 L HA 0.708 5.047 4.340 -0.001 0.000 0.281 29 L C -1.162 175.745 176.870 0.061 0.000 1.024 29 L CA -0.587 54.275 54.840 0.037 0.000 0.810 29 L CB 1.356 43.463 42.059 0.079 0.000 1.240 29 L HN 0.337 nan 8.230 nan 0.000 0.427 30 V N 5.927 125.917 119.914 0.127 0.000 2.370 30 V HA 0.500 4.619 4.120 -0.001 0.000 0.279 30 V C -0.271 175.885 176.094 0.104 0.000 1.029 30 V CA -0.535 61.847 62.300 0.137 0.000 0.870 30 V CB 1.529 33.457 31.823 0.174 0.000 0.984 30 V HN 0.559 nan 8.190 nan 0.000 0.451 31 V N 3.545 123.509 119.914 0.083 0.000 2.555 31 V HA 0.388 4.507 4.120 -0.001 0.000 0.302 31 V C -0.364 175.762 176.094 0.053 0.000 1.038 31 V CA -0.707 61.625 62.300 0.054 0.000 0.887 31 V CB 2.215 34.070 31.823 0.053 0.000 0.991 31 V HN 0.918 nan 8.190 nan 0.000 0.434 32 D N 3.592 124.014 120.400 0.036 0.000 2.393 32 D HA 0.363 5.002 4.640 -0.001 0.000 0.232 32 D C 0.875 177.228 176.300 0.088 0.000 1.192 32 D CA 0.015 54.055 54.000 0.066 0.000 0.882 32 D CB 1.632 42.479 40.800 0.078 0.000 1.038 32 D HN 0.609 nan 8.370 nan 0.000 0.499 33 A N 2.940 125.806 122.820 0.077 0.000 2.168 33 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 33 A C 1.901 179.534 177.584 0.083 0.000 1.152 33 A CA 1.430 53.511 52.037 0.073 0.000 0.716 33 A CB -0.538 18.492 19.000 0.051 0.000 0.794 33 A HN 0.626 nan 8.150 nan 0.000 0.465 34 T N -4.311 110.300 114.554 0.095 0.000 3.100 34 T HA 0.062 4.411 4.350 -0.001 0.000 0.253 34 T C 0.563 175.324 174.700 0.102 0.000 1.118 34 T CA -0.113 62.035 62.100 0.079 0.000 1.058 34 T CB -0.543 68.363 68.868 0.063 0.000 0.953 34 T HN 0.315 nan 8.240 nan 0.000 0.515 35 Y N 1.773 122.084 120.300 0.018 0.000 2.497 35 Y HA 0.383 4.932 4.550 -0.001 0.000 0.334 35 Y C 0.388 176.304 175.900 0.027 0.000 1.199 35 Y CA -1.704 56.408 58.100 0.021 0.000 1.425 35 Y CB 0.373 38.840 38.460 0.011 0.000 1.291 35 Y HN 0.161 nan 8.280 nan 0.000 0.562 36 L N 6.153 127.157 121.223 -0.364 0.000 2.559 36 L HA 0.235 4.574 4.340 -0.001 0.000 0.274 36 L C 1.062 177.962 176.870 0.050 0.000 1.205 36 L CA 1.621 56.356 54.840 -0.174 0.000 0.907 36 L CB 0.098 41.995 42.059 -0.270 0.000 1.153 36 L HN 0.959 nan 8.230 nan 0.000 0.490 37 G N 2.873 111.726 108.800 0.087 0.000 2.217 37 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.246 37 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.246 37 G C 0.210 175.249 174.900 0.231 0.000 0.990 37 G CA -0.044 45.155 45.100 0.165 0.000 0.627 37 G HN 0.686 nan 8.290 nan 0.000 0.522 38 V N 1.408 121.441 119.914 0.198 0.000 2.529 38 V HA 0.319 4.438 4.120 -0.001 0.000 0.292 38 V C 0.653 176.810 176.094 0.104 0.000 1.028 38 V CA 0.642 63.034 62.300 0.154 0.000 1.074 38 V CB 1.380 33.278 31.823 0.126 0.000 0.958 38 V HN 0.491 nan 8.190 nan 0.000 0.481 39 N N 4.401 123.162 118.700 0.101 0.000 2.626 39 N HA 0.597 5.336 4.740 -0.001 0.000 0.249 39 N C -1.000 174.501 175.510 -0.015 0.000 1.021 39 N CA -0.451 52.621 53.050 0.037 0.000 0.886 39 N CB 1.450 39.959 38.487 0.036 0.000 1.149 39 N HN 0.579 nan 8.380 nan 0.000 0.517 40 V N 0.963 120.855 119.914 -0.037 0.000 3.181 40 V HA 0.714 4.833 4.120 -0.001 0.000 0.308 40 V C -2.815 173.209 176.094 -0.116 0.000 1.214 40 V CA -2.234 60.020 62.300 -0.076 0.000 1.053 40 V CB 1.368 33.174 31.823 -0.029 0.000 1.069 40 V HN 0.352 nan 8.190 nan 0.000 0.441 41 P HA 0.241 nan 4.420 nan 0.000 0.269 41 P C 1.052 178.251 177.300 -0.168 0.000 1.263 41 P CA 0.143 63.107 63.100 -0.227 0.000 0.813 41 P CB 0.864 32.342 31.700 -0.369 0.000 0.868 42 V N 2.351 122.177 119.914 -0.147 0.000 2.568 42 V HA -0.245 3.874 4.120 -0.001 0.000 0.253 42 V C 1.678 177.667 176.094 -0.174 0.000 1.072 42 V CA 1.834 64.063 62.300 -0.119 0.000 1.084 42 V CB -1.088 30.679 31.823 -0.092 0.000 0.676 42 V HN 0.493 nan 8.190 nan 0.000 0.469 43 E N 0.102 120.108 120.200 -0.323 0.000 2.472 43 E HA -0.195 4.154 4.350 -0.001 0.000 0.200 43 E C 1.340 177.603 176.600 -0.562 0.000 1.046 43 E CA 1.251 57.376 56.400 -0.459 0.000 0.871 43 E CB -0.561 28.780 29.700 -0.598 0.000 0.806 43 E HN 0.821 nan 8.360 nan 0.000 0.533 44 Y N 0.262 120.523 120.300 -0.065 0.000 2.531 44 Y HA 0.244 4.793 4.550 -0.001 0.000 0.249 44 Y C 0.670 176.574 175.900 0.007 0.000 1.168 44 Y CA -0.613 57.479 58.100 -0.013 0.000 1.226 44 Y CB 1.225 39.682 38.460 -0.005 0.000 1.177 44 Y HN -0.200 nan 8.280 nan 0.000 0.527 45 V N 2.191 122.144 119.914 0.066 0.000 2.583 45 V HA 0.162 4.281 4.120 -0.001 0.000 0.287 45 V C -0.207 175.917 176.094 0.050 0.000 1.051 45 V CA -0.504 61.831 62.300 0.059 0.000 1.010 45 V CB 1.203 33.040 31.823 0.023 0.000 0.988 45 V HN 0.156 nan 8.190 nan 0.000 0.478 46 K N 2.766 123.203 120.400 0.061 0.000 2.471 46 K HA 0.451 4.770 4.320 -0.001 0.000 0.252 46 K C -0.513 176.115 176.600 0.046 0.000 0.938 46 K CA -0.809 55.509 56.287 0.052 0.000 0.796 46 K CB 1.582 34.122 32.500 0.066 0.000 1.161 46 K HN 0.745 nan 8.250 nan 0.000 0.425 47 D N 1.668 122.089 120.400 0.035 0.000 2.751 47 D HA -0.217 4.422 4.640 -0.001 0.000 0.233 47 D C 0.749 177.071 176.300 0.036 0.000 1.149 47 D CA 1.423 55.442 54.000 0.032 0.000 0.682 47 D CB -1.166 39.654 40.800 0.033 0.000 1.068 47 D HN 1.063 nan 8.370 nan 0.000 0.429 48 G N -1.199 107.622 108.800 0.036 0.000 2.159 48 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.256 48 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.256 48 G C 0.126 175.058 174.900 0.052 0.000 0.977 48 G CA 0.577 45.701 45.100 0.041 0.000 0.652 48 G HN 0.565 nan 8.290 nan 0.000 0.531 49 Q N -0.948 118.886 119.800 0.056 0.000 2.451 49 Q HA 0.814 5.153 4.340 -0.001 0.000 0.281 49 Q C -0.773 175.273 176.000 0.077 0.000 1.099 49 Q CA -0.876 54.967 55.803 0.067 0.000 0.806 49 Q CB 2.947 31.727 28.738 0.069 0.000 1.419 49 Q HN 0.419 nan 8.270 nan 0.000 0.427 50 I N 0.528 121.149 120.570 0.085 0.000 2.656 50 I HA 0.450 4.619 4.170 -0.001 0.000 0.292 50 I C -1.611 174.561 176.117 0.091 0.000 1.144 50 I CA -1.018 60.341 61.300 0.099 0.000 1.038 50 I CB 1.959 40.025 38.000 0.109 0.000 1.244 50 I HN 0.374 nan 8.210 nan 0.000 0.420 51 V N 7.649 127.605 119.914 0.071 0.000 2.398 51 V HA 0.488 4.607 4.120 -0.001 0.000 0.286 51 V C -0.221 175.805 176.094 -0.114 0.000 1.026 51 V CA -0.452 61.848 62.300 -0.001 0.000 0.868 51 V CB 1.465 33.303 31.823 0.025 0.000 0.982 51 V HN 0.486 nan 8.190 nan 0.000 0.443 52 L N 3.914 125.049 121.223 -0.146 0.000 2.346 52 L HA 0.573 4.912 4.340 -0.001 0.000 0.274 52 L C 0.005 176.645 176.870 -0.384 0.000 1.007 52 L CA -0.638 54.111 54.840 -0.152 0.000 0.818 52 L CB 1.895 44.038 42.059 0.141 0.000 1.284 52 L HN 0.525 nan 8.230 nan 0.000 0.424 53 N N 3.135 121.579 118.700 -0.426 0.000 2.406 53 N HA 0.227 4.966 4.740 -0.001 0.000 0.251 53 N C -0.069 175.302 175.510 -0.231 0.000 1.069 53 N CA -0.091 52.772 53.050 -0.311 0.000 0.947 53 N CB 1.043 39.404 38.487 -0.210 0.000 1.111 53 N HN 0.621 nan 8.380 nan 0.000 0.497 54 L N 1.944 123.092 121.223 -0.125 0.000 2.685 54 L HA 0.115 4.454 4.340 -0.001 0.000 0.233 54 L C 1.038 177.916 176.870 0.013 0.000 1.173 54 L CA -0.263 54.483 54.840 -0.157 0.000 0.961 54 L CB -0.513 41.560 42.059 0.023 0.000 1.217 54 L HN 0.475 nan 8.230 nan 0.000 0.478 55 S N -0.283 115.408 115.700 -0.017 0.000 2.589 55 S HA 0.247 4.716 4.470 -0.001 0.000 0.265 55 S C 1.457 176.053 174.600 -0.007 0.000 1.342 55 S CA 0.056 58.254 58.200 -0.002 0.000 1.005 55 S CB 1.800 64.990 63.200 -0.018 0.000 0.909 55 S HN 0.224 nan 8.310 nan 0.000 0.555 56 A N 1.847 124.674 122.820 0.013 0.000 1.930 56 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 56 A C 2.444 180.020 177.584 -0.012 0.000 1.175 56 A CA 1.747 53.791 52.037 0.011 0.000 0.627 56 A CB -1.537 17.473 19.000 0.017 0.000 0.815 56 A HN 1.354 nan 8.150 nan 0.000 0.443 57 S N -0.583 115.105 115.700 -0.021 0.000 2.453 57 S HA 0.264 4.733 4.470 -0.001 0.000 0.231 57 S C 1.618 176.197 174.600 -0.034 0.000 1.005 57 S CA 0.899 59.086 58.200 -0.023 0.000 0.949 57 S CB -0.209 62.977 63.200 -0.023 0.000 0.774 57 S HN 0.855 nan 8.310 nan 0.000 0.510 58 A N 1.252 124.041 122.820 -0.052 0.000 2.348 58 A HA 0.437 4.756 4.320 -0.001 0.000 0.224 58 A C 1.003 178.532 177.584 -0.091 0.000 1.227 58 A CA 0.383 52.372 52.037 -0.080 0.000 0.885 58 A CB -0.173 18.766 19.000 -0.101 0.000 0.933 58 A HN 0.627 nan 8.150 nan 0.000 0.506 59 T N -3.714 110.795 114.554 -0.075 0.000 2.906 59 T HA 0.672 5.021 4.350 -0.001 0.000 0.295 59 T C -0.151 174.570 174.700 0.036 0.000 1.075 59 T CA -0.196 61.877 62.100 -0.045 0.000 1.005 59 T CB 1.779 70.499 68.868 -0.248 0.000 1.136 59 T HN 0.608 nan 8.240 nan 0.000 0.498 60 G N 0.402 109.277 108.800 0.124 0.000 2.542 60 G HA2 0.527 4.486 3.960 -0.001 0.000 0.311 60 G HA3 0.527 4.486 3.960 -0.001 0.000 0.311 60 G C -0.216 174.766 174.900 0.136 0.000 1.298 60 G CA -1.009 44.153 45.100 0.103 0.000 0.973 60 G HN 0.868 nan 8.290 nan 0.000 0.487 61 N N -0.738 118.018 118.700 0.094 0.000 2.725 61 N HA -0.167 4.572 4.740 -0.001 0.000 0.251 61 N C 0.007 175.597 175.510 0.132 0.000 1.031 61 N CA 0.375 53.484 53.050 0.098 0.000 0.720 61 N CB -0.685 37.861 38.487 0.098 0.000 0.930 61 N HN 0.516 nan 8.380 nan 0.000 0.543 62 L N 1.037 122.321 121.223 0.101 0.000 2.462 62 L HA 0.065 4.404 4.340 -0.001 0.000 0.272 62 L C 0.396 177.291 176.870 0.043 0.000 1.166 62 L CA 0.714 55.605 54.840 0.085 0.000 0.880 62 L CB 0.461 42.492 42.059 -0.047 0.000 1.142 62 L HN 0.113 nan 8.230 nan 0.000 0.473 63 Q N 6.350 126.202 119.800 0.086 0.000 2.321 63 Q HA 0.485 4.825 4.340 -0.001 0.000 0.270 63 Q C -1.237 174.733 176.000 -0.050 0.000 1.032 63 Q CA -0.508 55.311 55.803 0.027 0.000 0.784 63 Q CB 2.172 30.986 28.738 0.126 0.000 1.264 63 Q HN 0.626 nan 8.270 nan 0.000 0.448 64 L N 3.063 124.188 121.223 -0.163 0.000 2.435 64 L HA 0.322 4.661 4.340 -0.001 0.000 0.253 64 L C 0.363 177.063 176.870 -0.283 0.000 1.087 64 L CA -0.476 54.229 54.840 -0.226 0.000 0.950 64 L CB 0.633 42.523 42.059 -0.282 0.000 1.304 64 L HN 0.684 nan 8.230 nan 0.000 0.453 65 T N -3.280 111.030 114.554 -0.407 0.000 2.849 65 T HA 0.242 4.591 4.350 -0.001 0.000 0.276 65 T C 1.069 175.517 174.700 -0.421 0.000 0.971 65 T CA -0.633 61.181 62.100 -0.478 0.000 0.949 65 T CB 1.312 69.719 68.868 -0.767 0.000 1.093 65 T HN 0.230 nan 8.240 nan 0.000 0.545 66 N N 0.595 119.085 118.700 -0.350 0.000 2.309 66 N HA -0.041 4.698 4.740 -0.001 0.000 0.182 66 N C 1.124 176.540 175.510 -0.157 0.000 1.018 66 N CA 0.975 53.879 53.050 -0.243 0.000 0.876 66 N CB -0.242 38.151 38.487 -0.157 0.000 0.972 66 N HN 0.606 nan 8.380 nan 0.000 0.434 67 D N -0.930 119.343 120.400 -0.212 0.000 2.355 67 D HA 0.091 4.730 4.640 -0.001 0.000 0.206 67 D C 0.192 176.511 176.300 0.031 0.000 1.010 67 D CA 0.329 54.316 54.000 -0.022 0.000 0.875 67 D CB 0.613 41.494 40.800 0.135 0.000 0.966 67 D HN 0.259 nan 8.370 nan 0.000 0.512 68 F N -1.119 118.763 119.950 -0.113 0.000 2.858 68 F HA 0.484 5.010 4.527 -0.002 0.000 0.319 68 F C -1.966 173.705 175.800 -0.214 0.000 1.166 68 F CA -1.470 56.381 58.000 -0.249 0.000 0.899 68 F CB 0.807 39.553 39.000 -0.424 0.000 1.332 68 F HN -0.389 nan 8.300 nan 0.000 0.461 69 I N 1.791 122.422 120.570 0.103 0.000 2.465 69 I HA 0.522 4.691 4.170 -0.001 0.000 0.291 69 I C -1.073 175.175 176.117 0.219 0.000 1.014 69 I CA -0.557 60.820 61.300 0.128 0.000 1.093 69 I CB 1.998 40.042 38.000 0.074 0.000 1.267 69 I HN 0.729 nan 8.210 nan 0.000 0.431 70 Q N 7.094 127.095 119.800 0.335 0.000 2.345 70 Q HA 0.715 5.054 4.340 -0.001 0.000 0.275 70 Q C -1.817 174.375 176.000 0.321 0.000 1.063 70 Q CA -0.582 55.361 55.803 0.232 0.000 0.819 70 Q CB 2.698 31.610 28.738 0.291 0.000 1.356 70 Q HN 0.585 nan 8.270 nan 0.000 0.418 71 F N 0.241 120.244 119.950 0.087 0.000 2.842 71 F HA 0.485 5.011 4.527 -0.001 0.000 0.319 71 F C -1.969 173.876 175.800 0.075 0.000 1.159 71 F CA -1.221 56.819 58.000 0.066 0.000 0.902 71 F CB 0.705 39.729 39.000 0.041 0.000 1.311 71 F HN 0.552 nan 8.300 nan 0.000 0.453 72 N N 1.796 120.665 118.700 0.283 0.000 2.384 72 N HA 0.843 5.582 4.740 -0.001 0.000 0.301 72 N C -1.419 174.291 175.510 0.334 0.000 1.133 72 N CA -0.384 52.773 53.050 0.179 0.000 0.853 72 N CB 2.471 41.029 38.487 0.119 0.000 1.241 72 N HN 1.284 nan 8.380 nan 0.000 0.502 73 A N 1.015 123.988 122.820 0.254 0.000 2.610 73 A HA 0.582 4.901 4.320 -0.001 0.000 0.291 73 A C -1.100 176.522 177.584 0.063 0.000 1.086 73 A CA -0.892 51.239 52.037 0.155 0.000 0.677 73 A CB 1.457 20.569 19.000 0.187 0.000 1.278 73 A HN 0.670 nan 8.150 nan 0.000 0.414 74 R N -0.195 120.246 120.500 -0.098 0.000 2.407 74 R HA 0.611 4.950 4.340 -0.001 0.000 0.303 74 R C -1.835 174.299 176.300 -0.276 0.000 0.981 74 R CA -0.065 55.999 56.100 -0.060 0.000 0.905 74 R CB 1.023 31.300 30.300 -0.039 0.000 1.099 74 R HN 0.497 nan 8.270 nan 0.000 0.459 75 F N 1.930 121.862 119.950 -0.030 0.000 2.445 75 F HA 0.282 4.808 4.527 -0.001 0.000 0.348 75 F C 0.220 176.001 175.800 -0.031 0.000 1.125 75 F CA -0.926 57.001 58.000 -0.122 0.000 0.983 75 F CB 1.670 40.580 39.000 -0.150 0.000 1.198 75 F HN 0.440 nan 8.300 nan 0.000 0.436 76 K N 2.354 122.797 120.400 0.071 0.000 3.257 76 K HA -0.202 4.117 4.320 -0.001 0.000 0.270 76 K C 0.807 177.460 176.600 0.088 0.000 0.984 76 K CA 0.655 56.997 56.287 0.092 0.000 0.739 76 K CB -1.386 31.215 32.500 0.169 0.000 1.351 76 K HN 1.223 nan 8.250 nan 0.000 0.463 77 G N -0.961 107.872 108.800 0.054 0.000 2.273 77 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.280 77 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.280 77 G C -0.119 174.824 174.900 0.073 0.000 1.047 77 G CA 0.135 45.265 45.100 0.050 0.000 0.869 77 G HN 0.344 nan 8.290 nan 0.000 0.502 78 V N -0.292 119.686 119.914 0.106 0.000 2.612 78 V HA 0.625 4.744 4.120 -0.001 0.000 0.301 78 V C 0.466 176.653 176.094 0.155 0.000 1.059 78 V CA -0.317 62.057 62.300 0.123 0.000 0.886 78 V CB 1.752 33.662 31.823 0.145 0.000 1.007 78 V HN 0.598 nan 8.190 nan 0.000 0.426 79 S N 5.439 121.207 115.700 0.114 0.000 2.549 79 S HA 0.595 5.064 4.470 -0.001 0.000 0.279 79 S C -0.258 174.427 174.600 0.141 0.000 1.321 79 S CA -0.410 57.864 58.200 0.122 0.000 1.054 79 S CB 0.111 63.359 63.200 0.080 0.000 0.899 79 S HN 0.631 nan 8.310 nan 0.000 0.497 80 R N 3.119 123.733 120.500 0.189 0.000 2.771 80 R HA 0.433 4.772 4.340 -0.001 0.000 0.274 80 R C -0.995 175.360 176.300 0.091 0.000 0.987 80 R CA -0.723 55.462 56.100 0.141 0.000 0.908 80 R CB 1.259 31.664 30.300 0.176 0.000 1.213 80 R HN 0.703 nan 8.270 nan 0.000 0.468 81 E N 1.963 122.167 120.200 0.007 0.000 2.166 81 E HA 0.414 4.763 4.350 -0.001 0.000 0.275 81 E C -0.667 175.852 176.600 -0.135 0.000 0.941 81 E CA -0.762 55.604 56.400 -0.057 0.000 0.784 81 E CB 1.357 31.033 29.700 -0.040 0.000 1.115 81 E HN 0.104 nan 8.360 nan 0.000 0.399 82 L N 3.242 124.280 121.223 -0.308 0.000 2.342 82 L HA 0.461 4.800 4.340 -0.001 0.000 0.271 82 L C -0.821 175.909 176.870 -0.234 0.000 1.008 82 L CA -0.830 53.791 54.840 -0.364 0.000 0.818 82 L CB 0.858 42.467 42.059 -0.750 0.000 1.296 82 L HN 0.609 nan 8.230 nan 0.000 0.427 83 Y N 2.920 123.084 120.300 -0.227 0.000 2.332 83 Y HA 0.628 5.177 4.550 -0.002 0.000 0.325 83 Y C -1.152 174.699 175.900 -0.081 0.000 1.054 83 Y CA -0.691 57.308 58.100 -0.168 0.000 1.119 83 Y CB 1.432 39.769 38.460 -0.205 0.000 1.168 83 Y HN 0.473 nan 8.280 nan 0.000 0.439 84 I N 9.594 129.844 120.570 -0.534 0.000 2.448 84 I HA 0.443 4.612 4.170 -0.001 0.000 0.281 84 I C -2.342 173.535 176.117 -0.401 0.000 1.027 84 I CA -2.050 59.055 61.300 -0.325 0.000 1.111 84 I CB 1.567 39.493 38.000 -0.124 0.000 1.236 84 I HN 0.477 nan 8.210 nan 0.000 0.452 88 A N 0.447 122.579 122.820 -1.147 0.000 2.169 88 A HA 0.715 5.034 4.320 -0.001 0.000 0.212 88 A C 1.508 178.908 177.584 -0.307 0.000 1.153 88 A CA 1.319 52.960 52.037 -0.660 0.000 0.756 88 A CB -0.205 18.585 19.000 -0.350 0.000 0.813 88 A HN 1.373 nan 8.150 nan 0.000 0.471 89 A N 0.168 122.795 122.820 -0.321 0.000 2.395 89 A HA 0.555 4.874 4.320 -0.001 0.000 0.286 89 A C 0.846 178.471 177.584 0.069 0.000 1.193 89 A CA -0.306 51.669 52.037 -0.104 0.000 0.852 89 A CB -0.138 18.758 19.000 -0.172 0.000 1.118 89 A HN 0.420 nan 8.150 nan 0.000 0.524 90 L N 1.578 122.899 121.223 0.164 0.000 2.357 90 L HA 0.438 4.777 4.340 -0.001 0.000 0.211 90 L C 1.057 178.026 176.870 0.164 0.000 1.075 90 L CA 0.951 55.904 54.840 0.189 0.000 0.830 90 L CB -0.205 41.905 42.059 0.084 0.000 0.996 90 L HN 0.776 nan 8.230 nan 0.000 0.467 91 A N -0.195 122.685 122.820 0.100 0.000 2.566 91 A HA 0.688 5.007 4.320 -0.001 0.000 0.290 91 A C -1.853 175.718 177.584 -0.022 0.000 1.071 91 A CA -0.353 51.532 52.037 -0.252 0.000 0.658 91 A CB 1.722 20.636 19.000 -0.144 0.000 1.285 91 A HN -0.017 nan 8.150 nan 0.000 0.427 92 I N 0.637 121.132 120.570 -0.125 0.000 2.692 92 I HA 0.753 4.922 4.170 -0.001 0.000 0.293 92 I C -1.667 174.522 176.117 0.121 0.000 1.200 92 I CA -0.707 60.631 61.300 0.063 0.000 1.036 92 I CB 1.978 40.093 38.000 0.193 0.000 1.258 92 I HN 1.056 nan 8.210 nan 0.000 0.421 93 Y N 5.259 125.608 120.300 0.083 0.000 2.705 93 Y HA 0.840 5.389 4.550 -0.001 0.000 0.332 93 Y C -1.135 174.797 175.900 0.052 0.000 1.221 93 Y CA -1.237 56.903 58.100 0.067 0.000 1.059 93 Y CB 0.813 39.270 38.460 -0.004 0.000 1.298 93 Y HN 0.574 nan 8.280 nan 0.000 0.459 94 A N 2.663 125.589 122.820 0.177 0.000 2.354 94 A HA 0.376 4.695 4.320 -0.001 0.000 0.281 94 A C 1.316 178.830 177.584 -0.117 0.000 1.174 94 A CA -0.380 51.601 52.037 -0.092 0.000 0.828 94 A CB 0.514 19.275 19.000 -0.399 0.000 1.099 94 A HN 0.935 nan 8.150 nan 0.000 0.516 95 R N 1.511 121.762 120.500 -0.415 0.000 2.091 95 R HA -0.197 4.142 4.340 -0.001 0.000 0.238 95 R C 1.068 177.201 176.300 -0.279 0.000 1.136 95 R CA 2.312 58.081 56.100 -0.551 0.000 0.959 95 R CB -0.114 29.543 30.300 -1.071 0.000 0.856 95 R HN 0.861 nan 8.270 nan 0.000 0.437 96 E N 0.415 120.440 120.200 -0.292 0.000 2.058 96 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 96 E C 1.225 177.684 176.600 -0.234 0.000 0.997 96 E CA 2.076 58.330 56.400 -0.242 0.000 0.801 96 E CB -0.135 29.420 29.700 -0.242 0.000 0.746 96 E HN 0.797 nan 8.360 nan 0.000 0.450 97 N N -3.225 115.287 118.700 -0.312 0.000 2.118 97 N HA 0.141 4.880 4.740 -0.001 0.000 0.226 97 N C 1.006 176.428 175.510 -0.146 0.000 1.305 97 N CA 0.342 53.261 53.050 -0.218 0.000 0.890 97 N CB 1.305 39.641 38.487 -0.252 0.000 1.118 97 N HN 0.194 nan 8.380 nan 0.000 0.511 98 G N 1.241 109.985 108.800 -0.094 0.000 2.205 98 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.261 98 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.261 98 G C -0.260 174.627 174.900 -0.020 0.000 0.980 98 G CA 0.497 45.547 45.100 -0.084 0.000 0.632 98 G HN 0.556 nan 8.290 nan 0.000 0.533 99 D N 1.006 121.416 120.400 0.016 0.000 2.425 99 D HA 0.536 5.176 4.640 -0.001 0.000 0.247 99 D C 0.949 177.388 176.300 0.231 0.000 1.147 99 D CA 1.895 55.964 54.000 0.115 0.000 0.879 99 D CB 0.518 41.451 40.800 0.222 0.000 1.179 99 D HN 0.992 nan 8.370 nan 0.000 0.456 100 G N 0.941 109.831 108.800 0.150 0.000 2.552 100 G HA2 0.413 4.372 3.960 -0.001 0.000 0.137 100 G HA3 0.413 4.372 3.960 -0.001 0.000 0.137 100 G C -1.300 173.489 174.900 -0.184 0.000 1.135 100 G CA 0.241 45.420 45.100 0.131 0.000 1.047 100 G HN 0.792 nan 8.290 nan 0.000 0.501 104 E N 2.555 122.883 120.200 0.213 0.000 2.366 104 E HA 0.350 4.699 4.350 -0.001 0.000 0.266 104 E C -2.390 174.309 176.600 0.164 0.000 1.051 104 E CA -1.766 54.718 56.400 0.139 0.000 0.884 104 E CB 0.530 30.293 29.700 0.105 0.000 1.006 104 E HN 0.160 nan 8.360 nan 0.000 0.417 105 P HA 0.014 nan 4.420 nan 0.000 0.268 105 P C -1.025 176.358 177.300 0.139 0.000 1.205 105 P CA 0.412 63.600 63.100 0.147 0.000 0.771 105 P CB 0.533 32.298 31.700 0.109 0.000 0.858 106 E N 1.165 121.468 120.200 0.172 0.000 2.256 106 E HA 0.087 4.436 4.350 -0.001 0.000 0.268 106 E C 0.406 177.008 176.600 0.003 0.000 0.877 106 E CA -0.514 55.917 56.400 0.053 0.000 0.757 106 E CB 1.636 31.319 29.700 -0.027 0.000 1.183 106 E HN 0.427 nan 8.360 nan 0.000 0.418 107 E N 2.214 122.399 120.200 -0.025 0.000 2.068 107 E HA -0.267 4.082 4.350 -0.001 0.000 0.207 107 E C 1.896 178.475 176.600 -0.034 0.000 1.032 107 E CA 1.763 58.153 56.400 -0.017 0.000 0.839 107 E CB -0.177 29.508 29.700 -0.025 0.000 0.758 107 E HN 0.568 nan 8.360 nan 0.000 0.457 108 I N -0.744 119.742 120.570 -0.140 0.000 2.530 108 I HA -0.248 3.921 4.170 -0.001 0.000 0.257 108 I C 1.598 177.696 176.117 -0.032 0.000 1.179 108 I CA 1.686 62.903 61.300 -0.137 0.000 1.440 108 I CB -1.504 36.353 38.000 -0.239 0.000 1.087 108 I HN 0.186 nan 8.210 nan 0.000 0.440 109 Y N 1.659 122.020 120.300 0.102 0.000 2.420 109 Y HA -0.075 4.474 4.550 -0.001 0.000 0.292 109 Y C 1.898 177.938 175.900 0.233 0.000 1.119 109 Y CA 0.586 58.790 58.100 0.174 0.000 1.229 109 Y CB -0.072 38.450 38.460 0.102 0.000 1.026 109 Y HN 0.208 nan 8.280 nan 0.000 0.554 110 D N -0.272 120.291 120.400 0.272 0.000 2.347 110 D HA -0.079 4.560 4.640 -0.001 0.000 0.213 110 D C 1.369 177.737 176.300 0.113 0.000 0.985 110 D CA 0.827 54.938 54.000 0.185 0.000 0.879 110 D CB 0.057 40.933 40.800 0.126 0.000 0.919 110 D HN 0.446 nan 8.370 nan 0.000 0.526 111 E N -0.203 120.062 120.200 0.107 0.000 2.216 111 E HA 0.125 4.474 4.350 -0.001 0.000 0.192 111 E C 1.158 177.798 176.600 0.067 0.000 0.973 111 E CA 0.173 56.611 56.400 0.063 0.000 0.851 111 E CB 0.302 30.028 29.700 0.043 0.000 0.804 111 E HN 0.245 nan 8.360 nan 0.000 0.477 112 L N 1.567 122.871 121.223 0.135 0.000 2.672 112 L HA 0.171 4.510 4.340 -0.001 0.000 0.236 112 L C 0.501 177.377 176.870 0.010 0.000 1.186 112 L CA 0.029 54.955 54.840 0.143 0.000 0.977 112 L CB -0.587 41.645 42.059 0.289 0.000 1.203 112 L HN 0.119 nan 8.230 nan 0.000 0.448 113 N N -0.529 118.111 118.700 -0.100 0.000 2.697 113 N HA 0.631 5.370 4.740 -0.001 0.000 0.272 113 N C -1.124 174.279 175.510 -0.178 0.000 1.381 113 N CA -0.670 52.164 53.050 -0.360 0.000 0.797 113 N CB 2.302 40.472 38.487 -0.529 0.000 1.523 113 N HN -0.126 nan 8.380 nan 0.000 0.518 114 I N 0.000 120.456 120.570 -0.190 0.000 2.984 114 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 114 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 114 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 114 I HN 0.000 nan 8.210 nan 0.000 0.494