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 1nz0_1_A DATA FIRST_RESID 9 DATA SEQUENCE ERLRLRRDFL LIFKEGKSLQ NEYFVVLFRK NGXDYSRLGI VVKRKFGKAT DATA SEQUENCE RRNKLKRWVR EIFRRNKGVI PKGFDIVVIP RKKLSEEFER VDFWTVREKL DATA SEQUENCE LNLLKRIEG 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.683 176.600 0.138 0.000 1.382 9 E CA 0.000 56.534 56.400 0.223 0.000 0.976 9 E CB 0.000 29.864 29.700 0.273 0.000 0.812 10 R N 0.757 121.330 120.500 0.121 0.000 3.572 10 R HA 0.616 4.956 4.340 0.001 0.000 0.186 10 R C 0.505 176.856 176.300 0.086 0.000 1.727 10 R CA 0.333 56.485 56.100 0.086 0.000 1.267 10 R CB -1.509 nan 30.300 nan 0.000 1.318 10 R HN 0.606 nan 8.270 nan 0.000 0.718 11 L N 1.411 122.677 121.223 0.072 0.000 2.361 11 L HA 0.253 4.593 4.340 0.001 0.000 0.278 11 L C 0.249 177.145 176.870 0.044 0.000 1.113 11 L CA -0.200 54.675 54.840 0.059 0.000 0.849 11 L CB 1.534 43.620 42.059 0.044 0.000 1.155 11 L HN 0.398 nan 8.230 nan 0.000 0.452 12 R N 5.988 126.516 120.500 0.046 0.000 2.296 12 R HA 0.292 4.632 4.340 0.001 0.000 0.327 12 R C 1.301 177.629 176.300 0.046 0.000 1.137 12 R CA -0.297 55.826 56.100 0.038 0.000 1.020 12 R CB -0.007 30.315 30.300 0.037 0.000 1.110 12 R HN 0.783 nan 8.270 nan 0.000 0.499 13 L N 1.376 122.619 121.223 0.032 0.000 2.093 13 L HA -0.094 4.246 4.340 0.001 0.000 0.208 13 L C 2.844 179.762 176.870 0.079 0.000 1.085 13 L CA 1.620 56.487 54.840 0.047 0.000 0.755 13 L CB -0.384 41.651 42.059 -0.040 0.000 0.904 13 L HN 0.536 nan 8.230 nan 0.000 0.435 14 R N 0.279 120.805 120.500 0.043 0.000 2.117 14 R HA -0.199 4.141 4.340 0.001 0.000 0.243 14 R C 2.545 178.885 176.300 0.068 0.000 1.143 14 R CA 2.033 58.163 56.100 0.051 0.000 0.968 14 R CB -0.016 30.299 30.300 0.025 0.000 0.863 14 R HN 0.267 nan 8.270 nan 0.000 0.444 15 R N -1.006 119.531 120.500 0.061 0.000 2.128 15 R HA 0.130 4.470 4.340 0.001 0.000 0.211 15 R C 1.426 177.768 176.300 0.071 0.000 1.067 15 R CA 0.965 57.097 56.100 0.054 0.000 1.010 15 R CB -0.970 29.353 30.300 0.038 0.000 0.922 15 R HN 0.395 nan 8.270 nan 0.000 0.457 16 D N 0.053 120.509 120.400 0.093 0.000 2.354 16 D HA 0.168 4.808 4.640 0.001 0.000 0.209 16 D C 1.274 177.672 176.300 0.164 0.000 1.015 16 D CA 0.060 54.120 54.000 0.101 0.000 0.867 16 D CB -0.290 40.562 40.800 0.086 0.000 0.933 16 D HN 0.219 nan 8.370 nan 0.000 0.520 17 F N 1.682 121.645 119.950 0.023 0.000 2.102 17 F HA -0.154 4.373 4.527 0.000 0.000 0.298 17 F C 1.919 177.753 175.800 0.057 0.000 1.105 17 F CA 0.805 58.827 58.000 0.036 0.000 1.239 17 F CB -0.371 38.635 39.000 0.009 0.000 0.991 17 F HN -0.067 nan 8.300 nan 0.000 0.474 18 L N 0.495 121.663 121.223 -0.092 0.000 2.012 18 L HA -0.208 4.132 4.340 0.001 0.000 0.210 18 L C 2.167 178.999 176.870 -0.063 0.000 1.073 18 L CA 1.924 56.656 54.840 -0.180 0.000 0.748 18 L CB -1.070 40.934 42.059 -0.091 0.000 0.891 18 L HN 0.265 nan 8.230 nan 0.000 0.431 19 L N -1.112 120.105 121.223 -0.009 0.000 2.046 19 L HA -0.224 4.116 4.340 0.001 0.000 0.208 19 L C 2.521 179.396 176.870 0.009 0.000 1.077 19 L CA 1.479 56.323 54.840 0.006 0.000 0.747 19 L CB -0.530 41.538 42.059 0.016 0.000 0.896 19 L HN 0.279 nan 8.230 nan 0.000 0.432 20 I N -0.968 119.619 120.570 0.029 0.000 2.226 20 I HA -0.323 3.848 4.170 0.001 0.000 0.245 20 I C 2.485 178.592 176.117 -0.016 0.000 1.100 20 I CA 1.439 62.755 61.300 0.027 0.000 1.374 20 I CB -0.335 37.724 38.000 0.098 0.000 1.057 20 I HN 0.120 nan 8.210 nan 0.000 0.413 21 F N 1.887 121.702 119.950 -0.226 0.000 2.134 21 F HA -0.214 4.314 4.527 0.002 0.000 0.299 21 F C 2.422 178.110 175.800 -0.187 0.000 1.097 21 F CA 1.750 59.588 58.000 -0.270 0.000 1.264 21 F CB -0.082 38.619 39.000 -0.498 0.000 1.001 21 F HN -0.153 nan 8.300 nan 0.000 0.479 22 K N -0.449 119.983 120.400 0.052 0.000 2.137 22 K HA -0.062 4.259 4.320 0.001 0.000 0.202 22 K C 1.664 178.219 176.600 -0.076 0.000 1.052 22 K CA 1.504 57.791 56.287 -0.000 0.000 0.961 22 K CB -0.039 32.484 32.500 0.040 0.000 0.741 22 K HN 0.316 nan 8.250 nan 0.000 0.452 23 E N -0.322 119.836 120.200 -0.071 0.000 2.473 23 E HA 0.071 4.422 4.350 0.001 0.000 0.204 23 E C 0.718 177.256 176.600 -0.102 0.000 0.994 23 E CA -0.285 56.072 56.400 -0.071 0.000 0.945 23 E CB 0.976 30.653 29.700 -0.038 0.000 0.990 23 E HN 0.213 nan 8.360 nan 0.000 0.493 24 G N 0.737 109.452 108.800 -0.141 0.000 2.510 24 G HA2 0.290 4.251 3.960 0.001 0.000 0.280 24 G HA3 0.290 4.251 3.960 0.001 0.000 0.280 24 G C -0.179 174.521 174.900 -0.333 0.000 1.386 24 G CA -0.396 44.579 45.100 -0.208 0.000 1.047 24 G HN -0.101 nan 8.290 nan 0.000 0.527 25 K N -1.372 118.666 120.400 -0.605 0.000 2.280 25 K HA 0.652 4.972 4.320 0.001 0.000 0.234 25 K C -0.763 175.331 176.600 -0.844 0.000 1.028 25 K CA -0.488 55.363 56.287 -0.726 0.000 0.882 25 K CB 1.887 33.919 32.500 -0.779 0.000 1.194 25 K HN 0.428 nan 8.250 nan 0.000 0.458 26 S N 0.423 115.831 115.700 -0.488 0.000 2.546 26 S HA 0.655 5.125 4.470 0.001 0.000 0.274 26 S C -1.721 172.918 174.600 0.066 0.000 1.121 26 S CA -0.760 57.337 58.200 -0.172 0.000 0.887 26 S CB 0.693 63.811 63.200 -0.137 0.000 1.094 26 S HN 0.442 nan 8.310 nan 0.000 0.474 27 L N 3.449 124.794 121.223 0.204 0.000 2.371 27 L HA 0.708 5.048 4.340 0.001 0.000 0.262 27 L C -0.771 176.171 176.870 0.119 0.000 1.006 27 L CA -0.740 54.193 54.840 0.155 0.000 0.818 27 L CB 2.222 44.381 42.059 0.167 0.000 1.354 27 L HN 0.804 nan 8.230 nan 0.000 0.415 28 Q N 0.920 120.776 119.800 0.092 0.000 2.482 28 Q HA 0.607 4.947 4.340 0.001 0.000 0.286 28 Q C -1.885 174.166 176.000 0.085 0.000 1.007 28 Q CA -0.995 54.871 55.803 0.105 0.000 0.801 28 Q CB 2.710 31.504 28.738 0.094 0.000 1.455 28 Q HN 0.674 nan 8.270 nan 0.000 0.398 29 N N -1.135 117.627 118.700 0.104 0.000 3.343 29 N HA 0.108 4.848 4.740 0.001 0.000 0.330 29 N C 0.292 175.832 175.510 0.051 0.000 1.560 29 N CA -0.216 52.868 53.050 0.057 0.000 0.752 29 N CB 0.252 38.764 38.487 0.042 0.000 1.863 29 N HN 0.840 nan 8.380 nan 0.000 0.636 30 E N -1.420 118.762 120.200 -0.030 0.000 2.265 30 E HA -0.206 4.144 4.350 0.001 0.000 0.196 30 E C 0.178 176.863 176.600 0.142 0.000 0.996 30 E CA 1.221 57.611 56.400 -0.016 0.000 0.832 30 E CB -0.288 29.328 29.700 -0.138 0.000 0.756 30 E HN 0.558 nan 8.360 nan 0.000 0.491 31 Y N -0.805 119.461 120.300 -0.058 0.000 2.524 31 Y HA 0.331 4.882 4.550 0.002 0.000 0.270 31 Y C 0.182 175.814 175.900 -0.447 0.000 1.094 31 Y CA -0.389 57.543 58.100 -0.279 0.000 1.276 31 Y CB 0.469 38.694 38.460 -0.392 0.000 1.130 31 Y HN -0.078 nan 8.280 nan 0.000 0.536 32 F N -1.621 118.445 119.950 0.194 0.000 2.599 32 F HA 0.571 5.098 4.527 -0.000 0.000 0.311 32 F C -0.514 175.338 175.800 0.088 0.000 1.076 32 F CA -1.705 56.363 58.000 0.113 0.000 0.937 32 F CB 1.559 40.615 39.000 0.093 0.000 1.282 32 F HN -0.582 nan 8.300 nan 0.000 0.460 33 V N 3.052 123.142 119.914 0.293 0.000 2.435 33 V HA 0.609 4.729 4.120 0.001 0.000 0.290 33 V C -0.707 175.503 176.094 0.193 0.000 1.030 33 V CA -0.767 61.654 62.300 0.202 0.000 0.881 33 V CB 1.740 33.660 31.823 0.162 0.000 0.983 33 V HN 0.508 nan 8.190 nan 0.000 0.445 34 V N 6.409 126.422 119.914 0.165 0.000 2.444 34 V HA 0.501 4.621 4.120 0.001 0.000 0.294 34 V C -0.317 175.919 176.094 0.238 0.000 1.022 34 V CA -0.458 61.938 62.300 0.159 0.000 0.850 34 V CB 1.687 33.565 31.823 0.092 0.000 0.992 34 V HN 0.629 nan 8.190 nan 0.000 0.426 35 L N 6.098 127.449 121.223 0.213 0.000 2.325 35 L HA 0.781 5.122 4.340 0.001 0.000 0.278 35 L C -0.757 176.260 176.870 0.246 0.000 1.023 35 L CA -0.504 54.422 54.840 0.142 0.000 0.811 35 L CB 1.531 43.654 42.059 0.107 0.000 1.249 35 L HN 0.714 nan 8.230 nan 0.000 0.431 36 F N 0.514 120.478 119.950 0.025 0.000 2.641 36 F HA 0.823 5.350 4.527 -0.001 0.000 0.308 36 F C -0.762 175.114 175.800 0.126 0.000 1.105 36 F CA -1.133 56.908 58.000 0.069 0.000 0.964 36 F CB 1.651 40.652 39.000 0.002 0.000 1.294 36 F HN 0.485 nan 8.300 nan 0.000 0.442 37 R N 1.904 122.613 120.500 0.347 0.000 2.668 37 R HA 0.479 4.819 4.340 0.001 0.000 0.272 37 R C -1.568 174.884 176.300 0.254 0.000 1.019 37 R CA -0.949 55.292 56.100 0.235 0.000 0.894 37 R CB 2.061 32.409 30.300 0.079 0.000 1.228 37 R HN 0.866 nan 8.270 nan 0.000 0.460 38 K N 1.921 122.375 120.400 0.091 0.000 2.448 38 K HA -0.024 4.296 4.320 0.001 0.000 0.278 38 K C 0.415 176.921 176.600 -0.157 0.000 1.009 38 K CA 0.328 56.469 56.287 -0.243 0.000 0.995 38 K CB 0.454 32.825 32.500 -0.215 0.000 0.917 38 K HN 0.629 nan 8.250 nan 0.000 0.481 39 N N 1.833 120.403 118.700 -0.217 0.000 2.205 39 N HA 0.058 4.799 4.740 0.001 0.000 0.201 39 N C 0.516 175.926 175.510 -0.167 0.000 1.128 39 N CA 0.286 53.246 53.050 -0.150 0.000 0.867 39 N CB 0.560 38.967 38.487 -0.133 0.000 0.996 39 N HN 0.699 nan 8.380 nan 0.000 0.503 43 Y N -1.400 118.922 120.300 0.037 0.000 2.597 43 Y HA 0.779 5.329 4.550 0.000 0.000 0.340 43 Y C -0.395 175.572 175.900 0.112 0.000 1.097 43 Y CA -1.131 57.014 58.100 0.075 0.000 1.037 43 Y CB 0.922 39.423 38.460 0.069 0.000 1.305 43 Y HN -0.317 nan 8.280 nan 0.000 0.463 44 S N 1.679 117.590 115.700 0.352 0.000 2.646 44 S HA 0.670 5.141 4.470 0.001 0.000 0.276 44 S C -0.647 174.217 174.600 0.441 0.000 1.222 44 S CA -1.014 57.386 58.200 0.333 0.000 1.014 44 S CB 0.835 64.266 63.200 0.385 0.000 0.991 44 S HN 0.597 nan 8.310 nan 0.000 0.533 45 R N 0.711 121.352 120.500 0.235 0.000 2.621 45 R HA 0.542 4.882 4.340 0.001 0.000 0.292 45 R C -1.548 174.700 176.300 -0.087 0.000 0.969 45 R CA -0.845 55.358 56.100 0.172 0.000 0.887 45 R CB 1.585 31.981 30.300 0.161 0.000 1.180 45 R HN 0.392 nan 8.270 nan 0.000 0.450 46 L N 1.045 122.127 121.223 -0.236 0.000 2.329 46 L HA 0.741 5.081 4.340 0.001 0.000 0.279 46 L C -0.436 176.349 176.870 -0.142 0.000 1.014 46 L CA 0.037 54.650 54.840 -0.379 0.000 0.814 46 L CB 2.003 43.641 42.059 -0.701 0.000 1.257 46 L HN 0.748 nan 8.230 nan 0.000 0.424 47 G N 5.037 113.768 108.800 -0.116 0.000 2.563 47 G HA2 0.700 4.660 3.960 0.001 0.000 0.302 47 G HA3 0.700 4.660 3.960 0.001 0.000 0.302 47 G C -1.509 173.334 174.900 -0.094 0.000 1.301 47 G CA -0.580 44.475 45.100 -0.075 0.000 0.965 47 G HN 0.604 nan 8.290 nan 0.000 0.480 48 I N 0.785 121.294 120.570 -0.101 0.000 2.466 48 I HA 0.353 4.524 4.170 0.001 0.000 0.289 48 I C -0.676 175.344 176.117 -0.160 0.000 1.026 48 I CA -1.052 60.181 61.300 -0.111 0.000 1.078 48 I CB 2.445 40.390 38.000 -0.092 0.000 1.249 48 I HN 0.066 nan 8.210 nan 0.000 0.429 49 V N 7.098 126.901 119.914 -0.185 0.000 2.313 49 V HA 0.322 4.442 4.120 0.001 0.000 0.278 49 V C -0.094 175.885 176.094 -0.191 0.000 1.017 49 V CA -0.610 61.538 62.300 -0.254 0.000 0.823 49 V CB 1.614 33.166 31.823 -0.452 0.000 1.010 49 V HN 0.432 nan 8.190 nan 0.000 0.443 50 V N 5.479 125.277 119.914 -0.194 0.000 2.347 50 V HA 0.362 4.482 4.120 0.001 0.000 0.280 50 V C 0.430 176.451 176.094 -0.122 0.000 1.021 50 V CA -1.096 61.073 62.300 -0.217 0.000 0.847 50 V CB 1.382 33.016 31.823 -0.314 0.000 0.990 50 V HN 0.774 nan 8.190 nan 0.000 0.444 51 K N 2.814 123.178 120.400 -0.060 0.000 2.436 51 K HA 0.100 4.420 4.320 0.001 0.000 0.275 51 K C 1.178 177.795 176.600 0.028 0.000 0.999 51 K CA -0.357 55.927 56.287 -0.004 0.000 0.980 51 K CB 0.744 33.261 32.500 0.029 0.000 0.919 51 K HN 0.446 nan 8.250 nan 0.000 0.484 52 R N 3.143 123.651 120.500 0.014 0.000 2.103 52 R HA -0.201 4.139 4.340 0.001 0.000 0.242 52 R C 1.538 177.864 176.300 0.043 0.000 1.142 52 R CA 2.029 58.142 56.100 0.021 0.000 0.960 52 R CB -0.212 30.091 30.300 0.005 0.000 0.858 52 R HN 0.684 nan 8.270 nan 0.000 0.439 53 K N -1.196 119.228 120.400 0.040 0.000 2.515 53 K HA -0.134 4.187 4.320 0.001 0.000 0.196 53 K C 1.747 178.362 176.600 0.026 0.000 1.038 53 K CA 1.130 57.431 56.287 0.023 0.000 0.967 53 K CB -0.514 31.992 32.500 0.010 0.000 0.780 53 K HN 0.214 nan 8.250 nan 0.000 0.483 54 F N 1.848 121.753 119.950 -0.074 0.000 2.333 54 F HA -0.018 4.509 4.527 0.000 0.000 0.300 54 F C 0.990 176.735 175.800 -0.091 0.000 1.083 54 F CA 1.486 59.423 58.000 -0.104 0.000 1.395 54 F CB 0.270 39.182 39.000 -0.146 0.000 1.056 54 F HN 0.330 nan 8.300 nan 0.000 0.529 55 G N -0.108 108.721 108.800 0.048 0.000 2.357 55 G HA2 0.044 4.005 3.960 0.001 0.000 0.289 55 G HA3 0.044 4.005 3.960 0.001 0.000 0.289 55 G C -1.114 173.809 174.900 0.038 0.000 1.302 55 G CA -0.897 44.196 45.100 -0.012 0.000 0.936 55 G HN 0.110 nan 8.290 nan 0.000 0.513 56 K N -0.276 120.134 120.400 0.016 0.000 2.273 56 K HA 0.597 4.918 4.320 0.001 0.000 0.240 56 K C 1.859 178.477 176.600 0.031 0.000 1.056 56 K CA 0.003 56.300 56.287 0.017 0.000 0.910 56 K CB 0.710 33.212 32.500 0.003 0.000 1.196 56 K HN 0.716 nan 8.250 nan 0.000 0.509 57 A N 0.625 123.456 122.820 0.018 0.000 1.908 57 A HA -0.164 4.156 4.320 0.001 0.000 0.218 57 A C 2.213 179.811 177.584 0.023 0.000 1.181 57 A CA 2.185 54.232 52.037 0.017 0.000 0.627 57 A CB -1.028 17.977 19.000 0.008 0.000 0.818 57 A HN 0.774 nan 8.150 nan 0.000 0.445 58 T N -0.942 113.624 114.554 0.022 0.000 2.708 58 T HA -0.155 4.195 4.350 0.001 0.000 0.266 58 T C 2.112 176.839 174.700 0.045 0.000 1.037 58 T CA 1.569 63.682 62.100 0.021 0.000 1.146 58 T CB -0.217 68.657 68.868 0.011 0.000 0.865 58 T HN 0.548 nan 8.240 nan 0.000 0.435 59 R N 0.626 121.169 120.500 0.071 0.000 2.066 59 R HA 0.034 4.375 4.340 0.001 0.000 0.232 59 R C 2.607 179.036 176.300 0.214 0.000 1.131 59 R CA 1.141 57.333 56.100 0.153 0.000 0.955 59 R CB -0.029 30.331 30.300 0.100 0.000 0.851 59 R HN 0.267 nan 8.270 nan 0.000 0.432 60 R N -0.075 120.522 120.500 0.163 0.000 2.115 60 R HA -0.011 4.330 4.340 0.001 0.000 0.226 60 R C 1.839 178.111 176.300 -0.047 0.000 1.100 60 R CA 1.123 57.258 56.100 0.057 0.000 0.980 60 R CB -0.157 30.162 30.300 0.031 0.000 0.875 60 R HN 0.289 nan 8.270 nan 0.000 0.445 61 N N 0.949 119.648 118.700 -0.002 0.000 2.216 61 N HA -0.148 4.592 4.740 0.001 0.000 0.183 61 N C 1.515 177.017 175.510 -0.014 0.000 1.017 61 N CA 0.983 54.027 53.050 -0.010 0.000 0.861 61 N CB -0.081 38.409 38.487 0.005 0.000 0.986 61 N HN 0.209 nan 8.380 nan 0.000 0.428 62 K N 0.638 121.027 120.400 -0.018 0.000 2.009 62 K HA -0.126 4.195 4.320 0.001 0.000 0.210 62 K C 1.912 178.421 176.600 -0.152 0.000 1.049 62 K CA 0.960 57.190 56.287 -0.094 0.000 0.929 62 K CB -0.213 32.227 32.500 -0.100 0.000 0.714 62 K HN 0.011 nan 8.250 nan 0.000 0.440 63 L N 1.764 122.918 121.223 -0.115 0.000 2.046 63 L HA -0.152 4.188 4.340 0.001 0.000 0.208 63 L C 1.797 178.648 176.870 -0.032 0.000 1.077 63 L CA 1.841 56.565 54.840 -0.192 0.000 0.747 63 L CB -0.395 41.279 42.059 -0.642 0.000 0.896 63 L HN 0.108 nan 8.230 nan 0.000 0.432 64 K N -0.779 119.580 120.400 -0.068 0.000 2.057 64 K HA -0.217 4.103 4.320 0.001 0.000 0.207 64 K C 2.281 178.940 176.600 0.099 0.000 1.049 64 K CA 1.646 57.931 56.287 -0.004 0.000 0.931 64 K CB -0.288 32.190 32.500 -0.036 0.000 0.714 64 K HN 0.271 nan 8.250 nan 0.000 0.440 65 R N 0.170 120.744 120.500 0.123 0.000 2.083 65 R HA -0.179 4.162 4.340 0.001 0.000 0.237 65 R C 1.882 178.417 176.300 0.392 0.000 1.137 65 R CA 1.704 57.930 56.100 0.210 0.000 0.951 65 R CB -0.147 30.261 30.300 0.179 0.000 0.851 65 R HN 0.250 nan 8.270 nan 0.000 0.434 66 W N -0.005 121.411 121.300 0.194 0.000 2.355 66 W HA -0.117 4.543 4.660 0.000 0.000 0.309 66 W C 2.159 178.833 176.519 0.259 0.000 1.206 66 W CA 0.630 58.167 57.345 0.319 0.000 1.284 66 W CB -1.034 28.673 29.460 0.413 0.000 1.145 66 W HN -0.047 nan 8.180 nan 0.000 0.502 67 V N 0.679 120.829 119.914 0.394 0.000 2.295 67 V HA -0.296 3.824 4.120 0.001 0.000 0.246 67 V C 2.411 178.623 176.094 0.196 0.000 1.049 67 V CA 2.040 64.463 62.300 0.205 0.000 1.024 67 V CB -0.789 31.089 31.823 0.091 0.000 0.648 67 V HN 0.127 nan 8.190 nan 0.000 0.447 68 R N -0.211 120.409 120.500 0.200 0.000 2.081 68 R HA -0.176 4.164 4.340 0.001 0.000 0.235 68 R C 2.316 178.747 176.300 0.218 0.000 1.131 68 R CA 1.691 57.914 56.100 0.206 0.000 0.960 68 R CB -0.320 30.074 30.300 0.157 0.000 0.856 68 R HN 0.610 nan 8.270 nan 0.000 0.436 69 E N 0.616 120.948 120.200 0.219 0.000 2.051 69 E HA -0.175 4.175 4.350 0.001 0.000 0.192 69 E C 2.037 178.750 176.600 0.190 0.000 0.991 69 E CA 1.121 57.633 56.400 0.187 0.000 0.799 69 E CB -0.098 29.728 29.700 0.210 0.000 0.748 69 E HN 0.288 nan 8.360 nan 0.000 0.449 70 I N 0.465 121.177 120.570 0.237 0.000 2.179 70 I HA -0.273 3.897 4.170 0.001 0.000 0.242 70 I C 2.267 178.475 176.117 0.150 0.000 1.088 70 I CA 0.953 62.354 61.300 0.169 0.000 1.357 70 I CB -0.230 37.830 38.000 0.100 0.000 1.051 70 I HN 0.101 nan 8.210 nan 0.000 0.409 71 F N 2.170 122.137 119.950 0.030 0.000 2.102 71 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 71 F C 2.795 178.612 175.800 0.029 0.000 1.105 71 F CA 2.034 60.042 58.000 0.014 0.000 1.239 71 F CB -0.510 38.496 39.000 0.011 0.000 0.991 71 F HN -0.071 nan 8.300 nan 0.000 0.474 72 R N 0.454 120.885 120.500 -0.115 0.000 2.083 72 R HA -0.156 4.184 4.340 0.001 0.000 0.237 72 R C 2.295 178.491 176.300 -0.173 0.000 1.137 72 R CA 1.988 57.955 56.100 -0.222 0.000 0.951 72 R CB -0.549 29.720 30.300 -0.052 0.000 0.851 72 R HN 0.265 nan 8.270 nan 0.000 0.434 73 R N -0.125 120.337 120.500 -0.064 0.000 2.148 73 R HA 0.062 4.403 4.340 0.001 0.000 0.223 73 R C 1.014 177.281 176.300 -0.055 0.000 1.088 73 R CA 1.133 57.211 56.100 -0.037 0.000 0.985 73 R CB -0.039 30.275 30.300 0.022 0.000 0.880 73 R HN 0.426 nan 8.270 nan 0.000 0.451 74 N N 0.597 119.255 118.700 -0.070 0.000 2.235 74 N HA 0.002 4.742 4.740 0.001 0.000 0.209 74 N C 0.836 176.284 175.510 -0.102 0.000 1.122 74 N CA 0.054 53.071 53.050 -0.056 0.000 0.845 74 N CB 0.648 39.130 38.487 -0.007 0.000 1.004 74 N HN 0.173 nan 8.380 nan 0.000 0.499 75 K N 1.182 121.448 120.400 -0.223 0.000 2.103 75 K HA -0.089 4.231 4.320 0.001 0.000 0.207 75 K C 1.922 178.462 176.600 -0.101 0.000 1.048 75 K CA 1.302 57.422 56.287 -0.279 0.000 0.930 75 K CB -0.087 32.140 32.500 -0.456 0.000 0.716 75 K HN 0.133 nan 8.250 nan 0.000 0.444 76 G N -0.162 108.592 108.800 -0.077 0.000 2.471 76 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 76 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 76 G C 1.255 176.149 174.900 -0.011 0.000 1.125 76 G CA 1.050 46.130 45.100 -0.033 0.000 0.775 76 G HN 0.288 nan 8.290 nan 0.000 0.548 77 V N -1.316 118.590 119.914 -0.013 0.000 3.565 77 V HA 0.397 4.517 4.120 0.001 0.000 0.260 77 V C 1.258 177.356 176.094 0.006 0.000 1.231 77 V CA -0.538 61.760 62.300 -0.003 0.000 1.100 77 V CB -0.261 31.557 31.823 -0.008 0.000 0.807 77 V HN 0.155 nan 8.190 nan 0.000 0.454 78 I N 2.261 122.844 120.570 0.021 0.000 2.634 78 I HA 0.258 4.429 4.170 0.001 0.000 0.284 78 I C -2.065 174.091 176.117 0.065 0.000 1.124 78 I CA -1.633 59.694 61.300 0.045 0.000 1.417 78 I CB 0.801 38.881 38.000 0.134 0.000 1.396 78 I HN 0.065 nan 8.210 nan 0.000 0.571 79 P HA 0.021 nan 4.420 nan 0.000 0.268 79 P C -1.122 176.329 177.300 0.252 0.000 1.208 79 P CA -0.086 63.080 63.100 0.110 0.000 0.777 79 P CB 0.428 32.127 31.700 -0.002 0.000 0.875 80 K N 1.359 121.916 120.400 0.262 0.000 2.138 80 K HA 0.518 4.838 4.320 0.001 0.000 0.263 80 K C 0.994 177.682 176.600 0.147 0.000 0.965 80 K CA -0.279 56.135 56.287 0.212 0.000 0.868 80 K CB 0.860 33.436 32.500 0.126 0.000 1.083 80 K HN 0.778 nan 8.250 nan 0.000 0.443 81 G N 1.712 110.521 108.800 0.014 0.000 2.140 81 G HA2 -0.215 3.745 3.960 0.001 0.000 0.211 81 G HA3 -0.215 3.745 3.960 0.001 0.000 0.211 81 G C -0.659 173.913 174.900 -0.545 0.000 1.013 81 G CA -0.391 44.548 45.100 -0.269 0.000 0.705 81 G HN 0.369 nan 8.290 nan 0.000 0.508 82 F N 0.330 120.289 119.950 0.015 0.000 2.551 82 F HA 0.544 5.072 4.527 0.001 0.000 0.316 82 F C -0.170 175.650 175.800 0.034 0.000 1.089 82 F CA -1.153 56.872 58.000 0.043 0.000 0.915 82 F CB 1.800 40.838 39.000 0.064 0.000 1.186 82 F HN -0.133 nan 8.300 nan 0.000 0.456 83 D N 3.432 123.955 120.400 0.205 0.000 2.249 83 D HA 0.481 5.122 4.640 0.001 0.000 0.246 83 D C -0.375 176.035 176.300 0.184 0.000 1.114 83 D CA 0.211 54.296 54.000 0.143 0.000 0.854 83 D CB 1.282 42.139 40.800 0.095 0.000 1.132 83 D HN 0.286 nan 8.370 nan 0.000 0.461 84 I N 1.681 122.304 120.570 0.089 0.000 2.436 84 I HA 0.297 4.467 4.170 0.001 0.000 0.289 84 I C -0.499 175.620 176.117 0.004 0.000 1.010 84 I CA -1.045 60.287 61.300 0.053 0.000 1.098 84 I CB 2.169 40.120 38.000 -0.083 0.000 1.266 84 I HN -0.104 nan 8.210 nan 0.000 0.434 85 V N 6.821 126.782 119.914 0.077 0.000 2.409 85 V HA 0.383 4.503 4.120 0.001 0.000 0.291 85 V C -0.057 176.064 176.094 0.046 0.000 1.020 85 V CA -0.706 61.635 62.300 0.068 0.000 0.848 85 V CB 1.998 33.941 31.823 0.200 0.000 0.990 85 V HN 0.406 nan 8.190 nan 0.000 0.430 86 V N 6.689 126.589 119.914 -0.023 0.000 2.394 86 V HA 0.530 4.650 4.120 0.001 0.000 0.282 86 V C -0.177 175.942 176.094 0.042 0.000 1.031 86 V CA -0.329 61.958 62.300 -0.021 0.000 0.881 86 V CB 1.613 33.353 31.823 -0.138 0.000 0.982 86 V HN 0.694 nan 8.190 nan 0.000 0.451 87 I N 7.219 127.875 120.570 0.145 0.000 2.439 87 I HA 0.389 4.560 4.170 0.001 0.000 0.283 87 I C -2.490 173.744 176.117 0.195 0.000 1.023 87 I CA -1.985 59.389 61.300 0.123 0.000 1.100 87 I CB 2.520 40.602 38.000 0.136 0.000 1.238 87 I HN 0.414 nan 8.210 nan 0.000 0.445 88 P HA 0.275 nan 4.420 nan 0.000 0.275 88 P C -0.723 176.557 177.300 -0.034 0.000 1.228 88 P CA -0.314 62.741 63.100 -0.075 0.000 0.786 88 P CB 0.990 32.503 31.700 -0.311 0.000 0.927 89 R N 1.051 121.513 120.500 -0.062 0.000 2.607 89 R HA 0.250 4.591 4.340 0.001 0.000 0.261 89 R C 1.686 177.996 176.300 0.018 0.000 1.051 89 R CA -0.793 55.317 56.100 0.016 0.000 1.110 89 R CB 0.688 31.013 30.300 0.043 0.000 1.158 89 R HN 0.414 nan 8.270 nan 0.000 0.543 90 K N 1.465 121.887 120.400 0.036 0.000 2.074 90 K HA -0.233 4.088 4.320 0.001 0.000 0.209 90 K C 1.791 178.395 176.600 0.007 0.000 1.048 90 K CA 1.870 58.171 56.287 0.023 0.000 0.926 90 K CB 0.051 32.566 32.500 0.025 0.000 0.713 90 K HN 0.345 nan 8.250 nan 0.000 0.444 91 K N 0.171 120.593 120.400 0.037 0.000 2.147 91 K HA -0.148 4.172 4.320 0.001 0.000 0.205 91 K C 2.044 178.625 176.600 -0.031 0.000 1.049 91 K CA 1.107 57.432 56.287 0.063 0.000 0.936 91 K CB -0.095 32.506 32.500 0.169 0.000 0.722 91 K HN 0.148 nan 8.250 nan 0.000 0.446 92 L N 0.512 121.643 121.223 -0.154 0.000 2.056 92 L HA -0.089 4.252 4.340 0.001 0.000 0.207 92 L C 2.225 178.983 176.870 -0.188 0.000 1.078 92 L CA 1.777 56.349 54.840 -0.447 0.000 0.749 92 L CB -0.834 40.859 42.059 -0.609 0.000 0.901 92 L HN 0.131 nan 8.230 nan 0.000 0.433 93 S N -0.781 114.866 115.700 -0.088 0.000 2.382 93 S HA -0.219 4.251 4.470 0.001 0.000 0.228 93 S C 1.870 176.350 174.600 -0.201 0.000 1.027 93 S CA 1.517 59.554 58.200 -0.272 0.000 0.991 93 S CB -0.293 62.749 63.200 -0.264 0.000 0.823 93 S HN 0.617 nan 8.310 nan 0.000 0.469 94 E N 0.047 120.181 120.200 -0.111 0.000 2.085 94 E HA -0.131 4.219 4.350 0.001 0.000 0.194 94 E C 1.621 178.189 176.600 -0.054 0.000 0.994 94 E CA 1.237 57.595 56.400 -0.071 0.000 0.801 94 E CB -0.014 29.669 29.700 -0.027 0.000 0.743 94 E HN 0.484 nan 8.360 nan 0.000 0.453 95 E N -0.490 119.679 120.200 -0.052 0.000 2.498 95 E HA -0.001 4.349 4.350 0.001 0.000 0.203 95 E C 1.290 177.879 176.600 -0.017 0.000 1.013 95 E CA -0.202 56.182 56.400 -0.026 0.000 0.927 95 E CB 0.011 29.718 29.700 0.011 0.000 1.012 95 E HN 0.163 nan 8.360 nan 0.000 0.482 96 F N 2.884 122.714 119.950 -0.200 0.000 2.087 96 F HA -0.248 4.279 4.527 0.000 0.000 0.299 96 F C 1.655 177.386 175.800 -0.115 0.000 1.100 96 F CA 1.813 59.707 58.000 -0.177 0.000 1.226 96 F CB 0.057 38.954 39.000 -0.172 0.000 0.983 96 F HN -0.061 nan 8.300 nan 0.000 0.479 97 E N -0.300 119.776 120.200 -0.206 0.000 2.338 97 E HA -0.101 4.250 4.350 0.001 0.000 0.197 97 E C 1.905 178.400 176.600 -0.175 0.000 1.007 97 E CA 0.825 57.062 56.400 -0.271 0.000 0.849 97 E CB -0.142 29.463 29.700 -0.158 0.000 0.774 97 E HN 0.464 nan 8.360 nan 0.000 0.506 98 R N -0.207 120.230 120.500 -0.105 0.000 2.397 98 R HA 0.155 4.495 4.340 0.001 0.000 0.241 98 R C -0.038 176.239 176.300 -0.038 0.000 0.914 98 R CA 0.049 56.119 56.100 -0.051 0.000 1.071 98 R CB 0.775 31.069 30.300 -0.009 0.000 1.116 98 R HN 0.017 nan 8.270 nan 0.000 0.524 99 V N -0.451 119.432 119.914 -0.051 0.000 2.407 99 V HA 0.332 4.453 4.120 0.001 0.000 0.278 99 V C -0.301 175.749 176.094 -0.073 0.000 1.037 99 V CA -1.096 61.201 62.300 -0.005 0.000 0.900 99 V CB 1.458 33.328 31.823 0.079 0.000 0.983 99 V HN -0.016 nan 8.190 nan 0.000 0.459 100 D N 3.371 123.582 120.400 -0.315 0.000 2.348 100 D HA 0.164 4.805 4.640 0.001 0.000 0.249 100 D C 0.574 176.474 176.300 -0.667 0.000 1.110 100 D CA -0.259 53.365 54.000 -0.626 0.000 0.967 100 D CB 1.653 41.617 40.800 -1.393 0.000 1.139 100 D HN 0.584 nan 8.370 nan 0.000 0.466 101 F N 1.088 120.515 119.950 -0.870 0.000 2.091 101 F HA -0.240 4.288 4.527 0.002 0.000 0.299 101 F C 2.095 177.604 175.800 -0.485 0.000 1.103 101 F CA 1.571 58.964 58.000 -1.011 0.000 1.228 101 F CB -0.366 37.992 39.000 -1.071 0.000 0.984 101 F HN 0.618 nan 8.300 nan 0.000 0.477 102 W N -0.039 121.151 121.300 -0.183 0.000 2.374 102 W HA -0.073 4.587 4.660 -0.000 0.000 0.288 102 W C 1.968 178.389 176.519 -0.163 0.000 1.218 102 W CA 1.545 58.772 57.345 -0.196 0.000 1.245 102 W CB -1.850 27.593 29.460 -0.029 0.000 1.126 102 W HN -0.164 nan 8.180 nan 0.000 0.545 103 T N 1.394 115.787 114.554 -0.267 0.000 2.812 103 T HA -0.164 4.186 4.350 0.001 0.000 0.264 103 T C 1.989 176.718 174.700 0.049 0.000 1.042 103 T CA 1.871 63.956 62.100 -0.023 0.000 1.140 103 T CB -0.691 68.163 68.868 -0.023 0.000 0.870 103 T HN 0.060 nan 8.240 nan 0.000 0.445 104 V N 1.783 121.697 119.914 0.000 0.000 2.287 104 V HA -0.204 3.916 4.120 0.001 0.000 0.248 104 V C 2.636 178.759 176.094 0.047 0.000 1.053 104 V CA 1.883 64.299 62.300 0.192 0.000 1.027 104 V CB -0.648 31.377 31.823 0.336 0.000 0.646 104 V HN 0.379 nan 8.190 nan 0.000 0.447 105 R N 0.215 120.526 120.500 -0.316 0.000 2.083 105 R HA -0.256 4.084 4.340 0.001 0.000 0.237 105 R C 2.425 178.667 176.300 -0.098 0.000 1.137 105 R CA 2.307 58.219 56.100 -0.314 0.000 0.951 105 R CB -0.412 29.532 30.300 -0.593 0.000 0.851 105 R HN 0.694 nan 8.270 nan 0.000 0.434 106 E N 0.267 120.445 120.200 -0.037 0.000 2.058 106 E HA -0.229 4.121 4.350 0.001 0.000 0.194 106 E C 1.640 178.263 176.600 0.038 0.000 0.997 106 E CA 1.367 57.777 56.400 0.017 0.000 0.801 106 E CB 0.111 29.845 29.700 0.057 0.000 0.746 106 E HN 0.222 nan 8.360 nan 0.000 0.450 107 K N 0.360 120.818 120.400 0.097 0.000 2.097 107 K HA -0.141 4.179 4.320 0.001 0.000 0.205 107 K C 2.275 178.978 176.600 0.172 0.000 1.050 107 K CA 0.603 56.983 56.287 0.155 0.000 0.938 107 K CB -0.449 32.191 32.500 0.234 0.000 0.718 107 K HN 0.209 nan 8.250 nan 0.000 0.442 108 L N 1.405 122.695 121.223 0.111 0.000 2.027 108 L HA -0.076 4.264 4.340 0.001 0.000 0.206 108 L C 2.122 178.926 176.870 -0.110 0.000 1.074 108 L CA 1.366 56.111 54.840 -0.159 0.000 0.745 108 L CB -0.525 41.295 42.059 -0.398 0.000 0.898 108 L HN 0.043 nan 8.230 nan 0.000 0.433 109 L N -0.299 120.886 121.223 -0.063 0.000 2.131 109 L HA -0.216 4.124 4.340 0.001 0.000 0.210 109 L C 2.312 179.156 176.870 -0.045 0.000 1.092 109 L CA 0.929 55.740 54.840 -0.049 0.000 0.759 109 L CB -0.872 41.167 42.059 -0.032 0.000 0.903 109 L HN 0.377 nan 8.230 nan 0.000 0.435 110 N N 0.367 119.053 118.700 -0.024 0.000 2.061 110 N HA -0.192 4.548 4.740 0.001 0.000 0.193 110 N C 1.893 177.378 175.510 -0.043 0.000 1.030 110 N CA 1.446 54.483 53.050 -0.022 0.000 0.856 110 N CB -0.365 38.122 38.487 0.000 0.000 1.023 110 N HN 0.320 nan 8.380 nan 0.000 0.424 111 L N 0.327 121.524 121.223 -0.042 0.000 2.068 111 L HA -0.010 4.331 4.340 0.001 0.000 0.204 111 L C 2.244 179.021 176.870 -0.155 0.000 1.076 111 L CA 0.538 55.338 54.840 -0.068 0.000 0.753 111 L CB -0.465 41.578 42.059 -0.028 0.000 0.910 111 L HN 0.094 nan 8.230 nan 0.000 0.439 112 L N -0.023 121.109 121.223 -0.151 0.000 2.079 112 L HA -0.230 4.111 4.340 0.001 0.000 0.210 112 L C 2.393 179.138 176.870 -0.208 0.000 1.081 112 L CA 1.454 56.179 54.840 -0.191 0.000 0.752 112 L CB -0.513 41.482 42.059 -0.108 0.000 0.896 112 L HN 0.237 nan 8.230 nan 0.000 0.433 113 K N -0.208 120.109 120.400 -0.138 0.000 2.439 113 K HA -0.048 4.272 4.320 0.001 0.000 0.197 113 K C 1.826 178.335 176.600 -0.151 0.000 1.041 113 K CA 0.550 56.765 56.287 -0.119 0.000 0.970 113 K CB 0.072 32.531 32.500 -0.069 0.000 0.773 113 K HN 0.290 nan 8.250 nan 0.000 0.479 114 R N 0.431 120.817 120.500 -0.190 0.000 2.334 114 R HA 0.201 4.542 4.340 0.001 0.000 0.216 114 R C 0.207 176.310 176.300 -0.328 0.000 0.905 114 R CA -0.125 55.861 56.100 -0.190 0.000 1.064 114 R CB 0.212 30.443 30.300 -0.115 0.000 1.046 114 R HN 0.092 nan 8.270 nan 0.000 0.508 115 I N 1.938 122.159 120.570 -0.581 0.000 2.662 115 I HA -0.089 4.081 4.170 0.001 0.000 0.285 115 I C 0.284 175.999 176.117 -0.670 0.000 1.161 115 I CA 1.055 61.717 61.300 -1.063 0.000 1.415 115 I CB 0.262 37.428 38.000 -1.390 0.000 1.385 115 I HN 0.071 nan 8.210 nan 0.000 0.552 116 E N 3.486 123.444 120.200 -0.403 0.000 2.367 116 E HA 0.702 5.053 4.350 0.001 0.000 0.273 116 E C -0.553 176.155 176.600 0.179 0.000 0.903 116 E CA -0.676 55.679 56.400 -0.074 0.000 0.764 116 E CB 2.341 32.043 29.700 0.003 0.000 1.252 116 E HN 0.669 nan 8.360 nan 0.000 0.446 117 G N 0.000 108.986 108.800 0.311 0.000 5.446 117 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 117 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 117 G CA 0.000 45.251 45.100 0.251 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925