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 2ewc_1_F DATA FIRST_RESID 2 DATA SEQUENCE KTIRRYDVNE DRGHTGLVEA GDFYYLNYCV GNVGQDIESQ INGAFDEXER DATA SEQUENCE RLALVGLTLD AVVQXDCLFR DVWNIPVXEK XIKERFNGRY PARKSIQTEF DATA SEQUENCE AHHGGPQGLL FQVDGVAYSK H 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 0.000 176.578 176.600 -0.036 0.000 0.988 2 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 2 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 3 T N 0.619 115.155 114.554 -0.031 0.000 2.708 3 T HA 0.003 4.353 4.350 0.001 0.000 0.266 3 T C 0.946 175.626 174.700 -0.034 0.000 1.037 3 T CA 0.933 63.016 62.100 -0.028 0.000 1.146 3 T CB -0.250 68.605 68.868 -0.023 0.000 0.865 3 T HN 0.366 nan 8.240 nan 0.000 0.435 4 I N 2.598 123.145 120.570 -0.038 0.000 2.533 4 I HA 0.096 4.267 4.170 0.001 0.000 0.284 4 I C 0.242 176.316 176.117 -0.073 0.000 1.109 4 I CA -0.204 61.070 61.300 -0.043 0.000 1.412 4 I CB 0.412 38.388 38.000 -0.039 0.000 1.396 4 I HN -0.028 nan 8.210 nan 0.000 0.543 5 R N 6.942 127.388 120.500 -0.090 0.000 2.460 5 R HA 0.575 4.916 4.340 0.001 0.000 0.303 5 R C -0.635 175.473 176.300 -0.319 0.000 0.968 5 R CA -0.793 55.166 56.100 -0.234 0.000 0.889 5 R CB 1.337 31.503 30.300 -0.224 0.000 1.123 5 R HN 0.546 nan 8.270 nan 0.000 0.455 6 R N 2.591 122.835 120.500 -0.426 0.000 2.409 6 R HA 0.405 4.746 4.340 0.001 0.000 0.313 6 R C -0.896 175.200 176.300 -0.339 0.000 0.953 6 R CA -0.502 55.445 56.100 -0.254 0.000 0.849 6 R CB 1.368 31.600 30.300 -0.114 0.000 1.171 6 R HN 0.477 nan 8.270 nan 0.000 0.458 7 Y N 0.256 120.594 120.300 0.063 0.000 2.549 7 Y HA 0.160 4.710 4.550 0.001 0.000 0.339 7 Y C 0.444 176.376 175.900 0.054 0.000 1.053 7 Y CA -1.093 57.042 58.100 0.057 0.000 1.105 7 Y CB 1.461 39.963 38.460 0.070 0.000 1.258 7 Y HN 0.656 nan 8.280 nan 0.000 0.478 8 D N 0.124 120.650 120.400 0.209 0.000 2.699 8 D HA -0.151 4.489 4.640 0.001 0.000 0.239 8 D C -1.329 175.038 176.300 0.111 0.000 1.136 8 D CA 0.294 54.373 54.000 0.132 0.000 0.668 8 D CB -0.756 40.116 40.800 0.120 0.000 1.060 8 D HN 0.233 nan 8.370 nan 0.000 0.429 9 V N 1.450 121.411 119.914 0.078 0.000 2.614 9 V HA 0.217 4.338 4.120 0.001 0.000 0.291 9 V C 0.947 177.045 176.094 0.007 0.000 1.049 9 V CA -0.289 62.040 62.300 0.049 0.000 1.038 9 V CB 1.489 33.321 31.823 0.014 0.000 0.980 9 V HN 0.418 nan 8.190 nan 0.000 0.481 10 N N 3.811 122.471 118.700 -0.066 0.000 2.558 10 N HA 0.203 4.943 4.740 0.001 0.000 0.242 10 N C 0.811 176.197 175.510 -0.207 0.000 0.979 10 N CA -0.400 52.540 53.050 -0.184 0.000 0.931 10 N CB 1.466 39.721 38.487 -0.386 0.000 1.122 10 N HN 0.614 nan 8.380 nan 0.000 0.508 11 E N 1.941 122.076 120.200 -0.108 0.000 2.107 11 E HA -0.123 4.228 4.350 0.001 0.000 0.191 11 E C 0.328 176.880 176.600 -0.079 0.000 0.982 11 E CA 1.064 57.417 56.400 -0.078 0.000 0.809 11 E CB 0.288 29.962 29.700 -0.044 0.000 0.756 11 E HN 0.613 nan 8.360 nan 0.000 0.459 12 D N 0.691 121.045 120.400 -0.077 0.000 2.097 12 D HA -0.130 4.511 4.640 0.001 0.000 0.195 12 D C 1.851 178.110 176.300 -0.068 0.000 0.989 12 D CA 0.911 54.878 54.000 -0.054 0.000 0.827 12 D CB -0.100 40.681 40.800 -0.032 0.000 0.966 12 D HN 0.008 nan 8.370 nan 0.000 0.456 13 R N -0.199 120.218 120.500 -0.138 0.000 2.275 13 R HA 0.137 4.477 4.340 0.001 0.000 0.199 13 R C 1.110 177.332 176.300 -0.130 0.000 0.989 13 R CA 0.606 56.624 56.100 -0.135 0.000 1.016 13 R CB -0.429 29.731 30.300 -0.233 0.000 0.918 13 R HN 0.223 nan 8.270 nan 0.000 0.473 14 G N 2.608 111.312 108.800 -0.159 0.000 2.298 14 G HA2 -0.281 3.680 3.960 0.001 0.000 0.287 14 G HA3 -0.281 3.680 3.960 0.001 0.000 0.287 14 G C -0.421 174.477 174.900 -0.005 0.000 1.075 14 G CA 1.042 46.100 45.100 -0.069 0.000 0.960 14 G HN 0.686 nan 8.290 nan 0.000 0.502 15 H N -2.744 116.345 119.070 0.031 0.000 2.985 15 H HA 0.836 5.392 4.556 0.001 0.000 0.360 15 H C -0.513 174.822 175.328 0.011 0.000 1.221 15 H CA -0.640 55.425 56.048 0.028 0.000 1.121 15 H CB 0.848 30.636 29.762 0.044 0.000 1.854 15 H HN 0.102 nan 8.280 nan 0.000 0.551 16 T N 1.284 116.005 114.554 0.279 0.000 2.779 16 T HA 0.378 4.728 4.350 0.001 0.000 0.280 16 T C 1.388 176.187 174.700 0.165 0.000 0.987 16 T CA -0.087 62.128 62.100 0.191 0.000 0.966 16 T CB 1.383 70.317 68.868 0.110 0.000 0.933 16 T HN 0.900 nan 8.240 nan 0.000 0.442 17 G N 2.300 111.192 108.800 0.153 0.000 2.422 17 G HA2 0.067 4.028 3.960 0.001 0.000 0.218 17 G HA3 0.067 4.028 3.960 0.001 0.000 0.218 17 G C 0.207 175.157 174.900 0.083 0.000 1.146 17 G CA 0.689 45.819 45.100 0.050 0.000 0.769 17 G HN 0.520 nan 8.290 nan 0.000 0.547 18 L N 0.329 121.659 121.223 0.178 0.000 2.516 18 L HA 0.588 4.929 4.340 0.001 0.000 0.267 18 L C -1.171 175.904 176.870 0.342 0.000 0.957 18 L CA -0.627 54.363 54.840 0.250 0.000 0.860 18 L CB 2.470 44.669 42.059 0.234 0.000 1.265 18 L HN -0.134 nan 8.230 nan 0.000 0.403 19 V N 4.181 124.281 119.914 0.310 0.000 2.398 19 V HA 0.467 4.587 4.120 0.001 0.000 0.286 19 V C -0.126 176.132 176.094 0.273 0.000 1.026 19 V CA -0.566 61.890 62.300 0.260 0.000 0.868 19 V CB 1.568 33.498 31.823 0.179 0.000 0.982 19 V HN 0.803 nan 8.190 nan 0.000 0.443 20 E N 3.985 124.293 120.200 0.181 0.000 2.156 20 E HA 0.691 5.042 4.350 0.001 0.000 0.279 20 E C -0.577 175.976 176.600 -0.078 0.000 0.965 20 E CA -0.644 55.694 56.400 -0.105 0.000 0.789 20 E CB 1.446 31.161 29.700 0.025 0.000 1.098 20 E HN 0.816 nan 8.360 nan 0.000 0.397 21 A N 4.380 127.148 122.820 -0.086 0.000 2.605 21 A HA 0.631 4.952 4.320 0.001 0.000 0.293 21 A C 0.505 178.113 177.584 0.041 0.000 1.216 21 A CA 0.090 52.145 52.037 0.031 0.000 0.742 21 A CB 0.672 19.757 19.000 0.143 0.000 1.170 21 A HN 0.999 nan 8.150 nan 0.000 0.443 22 G N 2.135 110.925 108.800 -0.016 0.000 2.565 22 G HA2 -0.310 3.651 3.960 0.001 0.000 0.295 22 G HA3 -0.310 3.651 3.960 0.001 0.000 0.295 22 G C 0.389 175.245 174.900 -0.074 0.000 1.165 22 G CA 0.743 45.848 45.100 0.007 0.000 0.977 22 G HN 0.611 nan 8.290 nan 0.000 0.546 23 D N 0.841 121.232 120.400 -0.015 0.000 2.340 23 D HA 0.324 4.964 4.640 0.001 0.000 0.220 23 D C 0.524 176.594 176.300 -0.383 0.000 1.039 23 D CA 0.483 54.332 54.000 -0.251 0.000 0.866 23 D CB 0.057 40.634 40.800 -0.372 0.000 0.913 23 D HN 0.176 nan 8.370 nan 0.000 0.523 24 F N -0.193 119.706 119.950 -0.084 0.000 2.507 24 F HA 0.419 4.946 4.527 0.001 0.000 0.327 24 F C -0.353 175.262 175.800 -0.307 0.000 1.068 24 F CA -0.991 56.996 58.000 -0.023 0.000 0.965 24 F CB 1.317 40.348 39.000 0.051 0.000 1.192 24 F HN -0.262 nan 8.300 nan 0.000 0.476 25 Y N 1.088 121.409 120.300 0.035 0.000 2.346 25 Y HA 0.429 4.980 4.550 0.001 0.000 0.332 25 Y C -1.321 174.504 175.900 -0.126 0.000 0.985 25 Y CA -1.092 57.032 58.100 0.041 0.000 1.112 25 Y CB 1.333 39.803 38.460 0.017 0.000 1.170 25 Y HN 0.406 nan 8.280 nan 0.000 0.447 26 Y N 3.760 124.203 120.300 0.237 0.000 2.342 26 Y HA 0.482 5.033 4.550 0.001 0.000 0.338 26 Y C -0.419 175.566 175.900 0.142 0.000 0.965 26 Y CA -0.787 57.416 58.100 0.170 0.000 1.159 26 Y CB 1.009 39.538 38.460 0.114 0.000 1.157 26 Y HN 0.435 nan 8.280 nan 0.000 0.486 27 L N 4.232 125.580 121.223 0.208 0.000 2.290 27 L HA 0.228 4.568 4.340 0.001 0.000 0.284 27 L C 0.629 177.553 176.870 0.090 0.000 1.078 27 L CA -0.195 54.722 54.840 0.128 0.000 0.815 27 L CB 0.471 42.587 42.059 0.095 0.000 1.162 27 L HN 0.699 nan 8.230 nan 0.000 0.435 28 N N 2.037 120.736 118.700 -0.002 0.000 2.381 28 N HA -0.057 4.684 4.740 0.001 0.000 0.241 28 N C -0.622 174.793 175.510 -0.157 0.000 1.279 28 N CA -0.424 52.546 53.050 -0.133 0.000 0.896 28 N CB 0.551 38.811 38.487 -0.377 0.000 1.118 28 N HN 0.437 nan 8.380 nan 0.000 0.438 29 Y N 0.009 120.236 120.300 -0.121 0.000 2.904 29 Y HA 0.105 4.656 4.550 0.001 0.000 0.336 29 Y C -0.293 175.521 175.900 -0.142 0.000 1.263 29 Y CA -1.059 56.964 58.100 -0.129 0.000 1.547 29 Y CB -0.221 38.162 38.460 -0.128 0.000 1.272 29 Y HN 0.134 nan 8.280 nan 0.000 0.596 30 C N 5.300 124.561 119.300 -0.064 0.000 2.411 30 C HA 0.818 5.279 4.460 0.001 0.000 0.330 30 C C -0.136 174.809 174.990 -0.074 0.000 1.224 30 C CA -0.978 57.980 59.018 -0.100 0.000 1.770 30 C CB 0.968 28.680 27.740 -0.047 0.000 2.297 30 C HN 0.882 nan 8.230 nan 0.000 0.507 31 V N 1.774 121.647 119.914 -0.070 0.000 3.012 31 V HA 0.975 5.096 4.120 0.001 0.000 0.307 31 V C -0.096 175.961 176.094 -0.063 0.000 1.166 31 V CA 0.473 62.725 62.300 -0.080 0.000 0.974 31 V CB 2.316 34.100 31.823 -0.064 0.000 1.040 31 V HN 1.220 nan 8.190 nan 0.000 0.428 32 G N 2.105 110.871 108.800 -0.058 0.000 2.559 32 G HA2 0.465 4.426 3.960 0.001 0.000 0.291 32 G HA3 0.465 4.426 3.960 0.001 0.000 0.291 32 G C -0.678 174.198 174.900 -0.041 0.000 1.424 32 G CA -0.305 44.770 45.100 -0.042 0.000 0.786 32 G HN 0.874 nan 8.290 nan 0.000 0.485 33 N N -1.545 117.137 118.700 -0.030 0.000 2.714 33 N HA -0.157 4.584 4.740 0.001 0.000 0.252 33 N C 0.214 175.701 175.510 -0.038 0.000 1.014 33 N CA 1.012 54.046 53.050 -0.025 0.000 0.735 33 N CB -1.070 37.407 38.487 -0.017 0.000 0.924 33 N HN 0.845 nan 8.380 nan 0.000 0.540 34 V N -0.565 119.316 119.914 -0.056 0.000 2.811 34 V HA 0.460 4.581 4.120 0.001 0.000 0.302 34 V C 1.668 177.731 176.094 -0.052 0.000 1.063 34 V CA 1.477 63.727 62.300 -0.083 0.000 1.088 34 V CB 0.994 32.734 31.823 -0.138 0.000 0.982 34 V HN 0.835 nan 8.190 nan 0.000 0.485 35 G N 3.874 112.642 108.800 -0.053 0.000 2.225 35 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 35 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 35 G C 0.267 175.169 174.900 0.003 0.000 0.988 35 G CA 0.562 45.655 45.100 -0.012 0.000 0.625 35 G HN 0.787 nan 8.290 nan 0.000 0.527 36 Q N 0.780 120.577 119.800 -0.006 0.000 2.222 36 Q HA 0.487 4.827 4.340 0.001 0.000 0.211 36 Q C 0.389 176.393 176.000 0.007 0.000 1.013 36 Q CA -0.261 55.544 55.803 0.002 0.000 0.993 36 Q CB 0.582 29.319 28.738 -0.003 0.000 1.151 36 Q HN 0.532 nan 8.270 nan 0.000 0.544 37 D N -0.274 120.132 120.400 0.010 0.000 2.384 37 D HA -0.078 4.562 4.640 0.001 0.000 0.244 37 D C 0.741 177.047 176.300 0.009 0.000 1.251 37 D CA -0.335 53.675 54.000 0.017 0.000 0.961 37 D CB 0.604 41.415 40.800 0.018 0.000 1.116 37 D HN 0.473 nan 8.370 nan 0.000 0.484 38 I N -0.217 120.365 120.570 0.020 0.000 2.208 38 I HA -0.229 3.942 4.170 0.001 0.000 0.245 38 I C 2.100 178.185 176.117 -0.054 0.000 1.097 38 I CA 1.742 63.047 61.300 0.009 0.000 1.363 38 I CB -0.473 37.561 38.000 0.057 0.000 1.051 38 I HN 0.641 nan 8.210 nan 0.000 0.413 39 E N -0.296 119.884 120.200 -0.032 0.000 2.077 39 E HA -0.207 4.144 4.350 0.001 0.000 0.193 39 E C 2.205 178.776 176.600 -0.048 0.000 0.989 39 E CA 1.575 57.950 56.400 -0.043 0.000 0.800 39 E CB -0.059 29.637 29.700 -0.007 0.000 0.746 39 E HN 0.558 nan 8.360 nan 0.000 0.452 40 S N 0.618 116.302 115.700 -0.027 0.000 2.383 40 S HA -0.160 4.311 4.470 0.001 0.000 0.227 40 S C 1.873 176.450 174.600 -0.038 0.000 1.026 40 S CA 0.911 59.099 58.200 -0.020 0.000 0.981 40 S CB -0.162 63.033 63.200 -0.008 0.000 0.818 40 S HN 0.322 nan 8.310 nan 0.000 0.472 41 Q N 0.297 120.066 119.800 -0.051 0.000 2.124 41 Q HA -0.016 4.325 4.340 0.001 0.000 0.202 41 Q C 2.112 178.056 176.000 -0.093 0.000 0.977 41 Q CA 1.044 56.818 55.803 -0.048 0.000 0.850 41 Q CB -0.310 28.418 28.738 -0.017 0.000 0.901 41 Q HN 0.542 nan 8.270 nan 0.000 0.429 42 I N 0.674 121.080 120.570 -0.272 0.000 2.286 42 I HA -0.255 3.916 4.170 0.001 0.000 0.245 42 I C 1.671 177.614 176.117 -0.290 0.000 1.104 42 I CA 1.046 61.991 61.300 -0.591 0.000 1.397 42 I CB -0.221 37.319 38.000 -0.766 0.000 1.072 42 I HN 0.215 nan 8.210 nan 0.000 0.417 43 N N 0.523 119.180 118.700 -0.072 0.000 2.166 43 N HA -0.145 4.596 4.740 0.001 0.000 0.186 43 N C 1.944 177.490 175.510 0.061 0.000 1.019 43 N CA 1.246 54.342 53.050 0.076 0.000 0.856 43 N CB -0.250 38.276 38.487 0.065 0.000 0.993 43 N HN 0.386 nan 8.380 nan 0.000 0.426 44 G N 0.419 109.221 108.800 0.003 0.000 2.402 44 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 44 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 44 G C 1.559 176.463 174.900 0.006 0.000 1.162 44 G CA 0.808 45.911 45.100 0.006 0.000 0.777 44 G HN 0.375 nan 8.290 nan 0.000 0.539 45 A N 0.619 123.427 122.820 -0.020 0.000 1.877 45 A HA 0.088 4.409 4.320 0.001 0.000 0.216 45 A C 2.146 179.742 177.584 0.020 0.000 1.186 45 A CA 1.487 53.503 52.037 -0.034 0.000 0.620 45 A CB -0.573 18.416 19.000 -0.018 0.000 0.822 45 A HN 0.253 nan 8.150 nan 0.000 0.443 46 F N 0.811 120.842 119.950 0.136 0.000 2.171 46 F HA -0.124 4.404 4.527 0.000 0.000 0.300 46 F C 2.023 177.839 175.800 0.027 0.000 1.090 46 F CA 1.135 59.197 58.000 0.102 0.000 1.293 46 F CB -0.825 38.248 39.000 0.122 0.000 1.013 46 F HN 0.222 nan 8.300 nan 0.000 0.486 47 D N 0.055 120.567 120.400 0.187 0.000 2.149 47 D HA -0.153 4.487 4.640 0.001 0.000 0.198 47 D C 1.315 177.647 176.300 0.053 0.000 0.990 47 D CA 0.989 55.040 54.000 0.085 0.000 0.839 47 D CB -0.345 40.486 40.800 0.052 0.000 0.948 47 D HN 0.304 nan 8.370 nan 0.000 0.460 51 R N 1.936 122.424 120.500 -0.020 0.000 2.073 51 R HA -0.040 4.300 4.340 0.001 0.000 0.234 51 R C 2.078 178.357 176.300 -0.036 0.000 1.134 51 R CA 1.799 57.883 56.100 -0.026 0.000 0.952 51 R CB 0.081 30.373 30.300 -0.014 0.000 0.850 51 R HN -0.012 nan 8.270 nan 0.000 0.433 52 R N 0.115 120.599 120.500 -0.027 0.000 2.075 52 R HA -0.050 4.291 4.340 0.001 0.000 0.232 52 R C 2.434 178.691 176.300 -0.073 0.000 1.126 52 R CA 1.376 57.459 56.100 -0.029 0.000 0.963 52 R CB -0.342 29.958 30.300 -0.000 0.000 0.858 52 R HN 0.239 nan 8.270 nan 0.000 0.435 53 L N 0.239 121.414 121.223 -0.080 0.000 2.083 53 L HA -0.150 4.190 4.340 0.001 0.000 0.209 53 L C 2.560 179.326 176.870 -0.173 0.000 1.083 53 L CA 1.123 55.879 54.840 -0.141 0.000 0.752 53 L CB -0.520 41.462 42.059 -0.128 0.000 0.899 53 L HN 0.272 nan 8.230 nan 0.000 0.433 54 A N -0.104 122.638 122.820 -0.129 0.000 2.070 54 A HA -0.133 4.188 4.320 0.001 0.000 0.220 54 A C 2.229 179.731 177.584 -0.137 0.000 1.159 54 A CA 1.092 53.056 52.037 -0.122 0.000 0.656 54 A CB -0.580 18.369 19.000 -0.085 0.000 0.800 54 A HN 0.385 nan 8.150 nan 0.000 0.453 55 L N -0.363 120.766 121.223 -0.157 0.000 2.131 55 L HA -0.140 4.201 4.340 0.001 0.000 0.210 55 L C 1.878 178.575 176.870 -0.289 0.000 1.092 55 L CA 1.463 56.187 54.840 -0.194 0.000 0.759 55 L CB -0.255 41.676 42.059 -0.213 0.000 0.903 55 L HN 0.456 nan 8.230 nan 0.000 0.435 56 V N -4.167 115.548 119.914 -0.331 0.000 3.214 56 V HA 0.508 4.629 4.120 0.001 0.000 0.330 56 V C 1.131 177.083 176.094 -0.236 0.000 1.403 56 V CA 0.118 62.232 62.300 -0.310 0.000 1.143 56 V CB -0.266 31.341 31.823 -0.359 0.000 1.098 56 V HN 0.416 nan 8.190 nan 0.000 0.463 57 G N 0.983 109.667 108.800 -0.193 0.000 2.198 57 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 57 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 57 G C -0.128 174.662 174.900 -0.184 0.000 1.025 57 G CA 0.901 45.907 45.100 -0.157 0.000 0.769 57 G HN 0.603 nan 8.290 nan 0.000 0.507 58 L N -0.424 120.660 121.223 -0.233 0.000 2.376 58 L HA 0.900 5.240 4.340 0.001 0.000 0.267 58 L C 1.030 177.791 176.870 -0.182 0.000 1.035 58 L CA -0.307 54.391 54.840 -0.238 0.000 0.800 58 L CB 1.893 43.741 42.059 -0.352 0.000 1.290 58 L HN 0.429 nan 8.230 nan 0.000 0.462 59 T N -3.440 111.013 114.554 -0.167 0.000 2.804 59 T HA 0.393 4.743 4.350 0.001 0.000 0.290 59 T C 0.813 175.414 174.700 -0.165 0.000 1.099 59 T CA -0.847 61.157 62.100 -0.158 0.000 1.011 59 T CB 0.796 69.573 68.868 -0.150 0.000 1.291 59 T HN 0.399 nan 8.240 nan 0.000 0.523 60 L N 0.559 121.641 121.223 -0.236 0.000 2.261 60 L HA -0.078 4.262 4.340 0.001 0.000 0.216 60 L C 2.570 179.346 176.870 -0.156 0.000 1.114 60 L CA 1.614 56.263 54.840 -0.318 0.000 0.777 60 L CB -0.532 41.029 42.059 -0.829 0.000 0.910 60 L HN 0.823 nan 8.230 nan 0.000 0.440 61 D N 0.562 120.881 120.400 -0.135 0.000 2.265 61 D HA -0.175 4.465 4.640 0.001 0.000 0.208 61 D C 1.852 178.143 176.300 -0.015 0.000 0.977 61 D CA 1.260 55.225 54.000 -0.059 0.000 0.871 61 D CB 0.443 41.196 40.800 -0.079 0.000 0.925 61 D HN 0.379 nan 8.370 nan 0.000 0.485 62 A N 0.118 122.918 122.820 -0.034 0.000 2.238 62 A HA 0.152 4.472 4.320 0.001 0.000 0.210 62 A C 0.973 178.588 177.584 0.051 0.000 1.179 62 A CA -0.138 51.893 52.037 -0.011 0.000 0.827 62 A CB 0.333 19.272 19.000 -0.102 0.000 0.856 62 A HN 0.058 nan 8.150 nan 0.000 0.488 63 V N 1.516 121.478 119.914 0.081 0.000 2.521 63 V HA 0.112 4.233 4.120 0.001 0.000 0.286 63 V C 1.557 177.738 176.094 0.145 0.000 1.034 63 V CA 0.605 62.986 62.300 0.136 0.000 1.045 63 V CB 1.099 33.052 31.823 0.217 0.000 0.974 63 V HN 0.425 nan 8.190 nan 0.000 0.480 64 V N 1.083 121.077 119.914 0.133 0.000 3.523 64 V HA 0.332 4.452 4.120 0.001 0.000 0.255 64 V C 0.439 176.592 176.094 0.099 0.000 1.226 64 V CA 0.606 62.972 62.300 0.111 0.000 1.092 64 V CB 0.466 32.359 31.823 0.118 0.000 0.817 64 V HN 0.773 nan 8.190 nan 0.000 0.458 68 C N 2.084 121.403 119.300 0.032 0.000 2.322 68 C HA 0.678 5.139 4.460 0.001 0.000 0.324 68 C C -0.498 174.420 174.990 -0.120 0.000 1.284 68 C CA -0.681 58.276 59.018 -0.101 0.000 1.606 68 C CB 0.023 27.881 27.740 0.196 0.000 2.251 68 C HN 0.382 nan 8.230 nan 0.000 0.502 69 L N 3.785 124.761 121.223 -0.412 0.000 2.305 69 L HA 0.629 4.970 4.340 0.001 0.000 0.284 69 L C -0.430 176.355 176.870 -0.141 0.000 1.013 69 L CA -0.124 54.640 54.840 -0.126 0.000 0.819 69 L CB 0.287 42.347 42.059 0.002 0.000 1.227 69 L HN 0.547 nan 8.230 nan 0.000 0.417 70 F N 1.893 121.934 119.950 0.152 0.000 2.522 70 F HA 0.486 5.014 4.527 0.003 0.000 0.324 70 F C 1.374 177.234 175.800 0.100 0.000 1.077 70 F CA -0.768 57.389 58.000 0.260 0.000 0.944 70 F CB 1.847 40.974 39.000 0.212 0.000 1.175 70 F HN 0.447 nan 8.300 nan 0.000 0.468 71 R N 0.398 121.137 120.500 0.398 0.000 2.115 71 R HA -0.081 4.260 4.340 0.001 0.000 0.226 71 R C -0.421 175.987 176.300 0.180 0.000 1.100 71 R CA 1.319 57.526 56.100 0.178 0.000 0.980 71 R CB 0.070 30.536 30.300 0.277 0.000 0.875 71 R HN 0.643 nan 8.270 nan 0.000 0.445 72 D N 0.024 120.589 120.400 0.274 0.000 2.421 72 D HA 0.007 4.648 4.640 0.001 0.000 0.254 72 D C 0.275 176.656 176.300 0.135 0.000 1.238 72 D CA -0.274 53.855 54.000 0.214 0.000 0.919 72 D CB 1.946 42.870 40.800 0.206 0.000 1.152 72 D HN -0.087 nan 8.370 nan 0.000 0.552 73 V N 4.303 124.208 119.914 -0.015 0.000 3.078 73 V HA -0.072 4.049 4.120 0.001 0.000 0.265 73 V C 0.942 176.717 176.094 -0.531 0.000 1.122 73 V CA 0.998 63.055 62.300 -0.404 0.000 1.141 73 V CB -0.459 31.176 31.823 -0.313 0.000 0.735 73 V HN 0.583 nan 8.190 nan 0.000 0.498 74 W N -0.112 121.048 121.300 -0.234 0.000 2.848 74 W HA 0.038 4.697 4.660 -0.001 0.000 0.241 74 W C 1.853 178.253 176.519 -0.197 0.000 1.289 74 W CA 0.216 57.451 57.345 -0.184 0.000 1.396 74 W CB -0.470 28.933 29.460 -0.095 0.000 1.138 74 W HN 0.265 nan 8.180 nan 0.000 0.677 75 N N 0.380 119.013 118.700 -0.112 0.000 2.461 75 N HA 0.003 4.744 4.740 0.001 0.000 0.188 75 N C 1.502 176.912 175.510 -0.167 0.000 1.134 75 N CA 0.552 53.569 53.050 -0.055 0.000 0.878 75 N CB -0.252 38.334 38.487 0.165 0.000 0.972 75 N HN 0.265 nan 8.380 nan 0.000 0.456 76 I N 1.762 122.045 120.570 -0.478 0.000 2.181 76 I HA -0.265 3.906 4.170 0.001 0.000 0.247 76 I C -0.676 175.417 176.117 -0.040 0.000 1.081 76 I CA 1.584 62.717 61.300 -0.280 0.000 1.340 76 I CB -1.192 36.618 38.000 -0.317 0.000 1.036 76 I HN 0.086 nan 8.210 nan 0.000 0.417 77 P HA -0.056 nan 4.420 nan 0.000 0.218 77 P C 0.873 178.187 177.300 0.023 0.000 1.149 77 P CA 0.847 63.948 63.100 0.002 0.000 0.817 77 P CB -0.080 31.629 31.700 0.015 0.000 0.785 84 K N 1.778 122.226 120.400 0.080 0.000 2.097 84 K HA -0.144 4.176 4.320 0.001 0.000 0.206 84 K C 1.503 178.207 176.600 0.172 0.000 1.049 84 K CA 1.706 58.084 56.287 0.152 0.000 0.933 84 K CB -0.032 32.502 32.500 0.056 0.000 0.717 84 K HN 0.371 nan 8.250 nan 0.000 0.442 85 E N 0.127 120.403 120.200 0.127 0.000 2.150 85 E HA -0.127 4.224 4.350 0.001 0.000 0.193 85 E C 1.804 178.455 176.600 0.084 0.000 0.985 85 E CA 0.865 57.321 56.400 0.094 0.000 0.814 85 E CB 0.185 29.930 29.700 0.075 0.000 0.752 85 E HN 0.235 nan 8.360 nan 0.000 0.466 86 R N -1.228 119.342 120.500 0.116 0.000 2.344 86 R HA 0.134 4.474 4.340 0.001 0.000 0.209 86 R C 0.973 177.219 176.300 -0.090 0.000 0.886 86 R CA 0.001 56.098 56.100 -0.004 0.000 1.040 86 R CB 0.417 30.669 30.300 -0.079 0.000 1.114 86 R HN 0.053 nan 8.270 nan 0.000 0.547 87 F N 1.164 121.099 119.950 -0.024 0.000 2.727 87 F HA 0.227 4.756 4.527 0.003 0.000 0.302 87 F C 0.394 176.140 175.800 -0.089 0.000 1.097 87 F CA -0.235 57.744 58.000 -0.035 0.000 1.330 87 F CB 0.249 39.295 39.000 0.075 0.000 1.084 87 F HN -0.066 nan 8.300 nan 0.000 0.578 88 N N 0.737 119.477 118.700 0.066 0.000 2.747 88 N HA -0.198 4.542 4.740 0.001 0.000 0.249 88 N C 1.299 176.737 175.510 -0.119 0.000 1.107 88 N CA 0.988 54.021 53.050 -0.027 0.000 0.707 88 N CB -1.377 37.073 38.487 -0.062 0.000 1.054 88 N HN 0.566 nan 8.380 nan 0.000 0.555 89 G N -0.530 108.137 108.800 -0.222 0.000 2.155 89 G HA2 -0.354 3.606 3.960 0.001 0.000 0.257 89 G HA3 -0.354 3.606 3.960 0.001 0.000 0.257 89 G C 0.042 174.471 174.900 -0.786 0.000 0.983 89 G CA 0.727 45.531 45.100 -0.493 0.000 0.676 89 G HN 0.545 nan 8.290 nan 0.000 0.528 90 R N -0.292 119.795 120.500 -0.688 0.000 2.371 90 R HA 0.524 4.864 4.340 0.001 0.000 0.312 90 R C -1.172 174.947 176.300 -0.302 0.000 0.980 90 R CA -0.627 55.206 56.100 -0.444 0.000 0.867 90 R CB 0.998 31.200 30.300 -0.163 0.000 1.163 90 R HN 0.205 nan 8.270 nan 0.000 0.492 91 Y N 2.544 122.856 120.300 0.020 0.000 2.409 91 Y HA 0.411 4.961 4.550 0.001 0.000 0.339 91 Y C -1.544 174.320 175.900 -0.061 0.000 1.033 91 Y CA -2.974 55.074 58.100 -0.087 0.000 1.094 91 Y CB 0.525 38.909 38.460 -0.127 0.000 1.210 91 Y HN 0.444 nan 8.280 nan 0.000 0.456 92 P HA 0.416 nan 4.420 nan 0.000 0.276 92 P C -0.835 176.488 177.300 0.039 0.000 1.261 92 P CA -0.561 62.572 63.100 0.055 0.000 0.800 92 P CB 0.939 32.670 31.700 0.053 0.000 1.066 93 A N 1.470 124.317 122.820 0.045 0.000 2.386 93 A HA 0.540 4.861 4.320 0.001 0.000 0.248 93 A C 0.601 178.206 177.584 0.036 0.000 1.082 93 A CA -0.162 51.896 52.037 0.035 0.000 0.789 93 A CB 0.002 19.024 19.000 0.037 0.000 1.025 93 A HN 0.776 nan 8.150 nan 0.000 0.490 94 R N 0.212 120.731 120.500 0.031 0.000 2.752 94 R HA 0.719 5.059 4.340 0.001 0.000 0.271 94 R C -1.337 174.990 176.300 0.046 0.000 1.026 94 R CA -0.945 55.183 56.100 0.048 0.000 0.901 94 R CB 1.310 31.642 30.300 0.052 0.000 1.243 94 R HN 0.785 nan 8.270 nan 0.000 0.463 95 K N 0.408 120.847 120.400 0.064 0.000 2.509 95 K HA 0.611 4.932 4.320 0.001 0.000 0.266 95 K C -1.413 175.250 176.600 0.104 0.000 0.987 95 K CA -0.978 55.345 56.287 0.061 0.000 0.868 95 K CB 2.470 34.993 32.500 0.039 0.000 1.421 95 K HN 0.476 nan 8.250 nan 0.000 0.444 96 S N 0.765 116.530 115.700 0.107 0.000 2.526 96 S HA 0.619 5.090 4.470 0.001 0.000 0.293 96 S C -0.897 173.778 174.600 0.126 0.000 1.092 96 S CA -0.772 57.549 58.200 0.202 0.000 0.980 96 S CB 0.712 64.055 63.200 0.237 0.000 1.048 96 S HN 0.507 nan 8.310 nan 0.000 0.483 97 I N 1.953 122.630 120.570 0.178 0.000 2.647 97 I HA 0.376 4.546 4.170 0.001 0.000 0.295 97 I C -0.377 175.812 176.117 0.120 0.000 1.078 97 I CA -0.551 60.800 61.300 0.085 0.000 1.048 97 I CB 2.246 40.270 38.000 0.040 0.000 1.239 97 I HN 0.494 nan 8.210 nan 0.000 0.421 98 Q N 3.880 123.701 119.800 0.035 0.000 2.257 98 Q HA 0.575 4.916 4.340 0.001 0.000 0.255 98 Q C -0.923 175.030 176.000 -0.078 0.000 0.920 98 Q CA -0.160 55.653 55.803 0.017 0.000 0.927 98 Q CB 1.692 30.429 28.738 -0.002 0.000 1.229 98 Q HN 0.706 nan 8.270 nan 0.000 0.433 99 T N 2.189 116.622 114.554 -0.202 0.000 2.889 99 T HA 0.246 4.597 4.350 0.001 0.000 0.315 99 T C -1.187 173.199 174.700 -0.524 0.000 1.291 99 T CA -0.795 61.119 62.100 -0.311 0.000 1.028 99 T CB 1.305 69.988 68.868 -0.308 0.000 1.235 99 T HN 0.610 nan 8.240 nan 0.000 0.491 100 E N 1.658 121.640 120.200 -0.364 0.000 2.409 100 E HA 0.376 4.727 4.350 0.001 0.000 0.257 100 E C -0.715 175.582 176.600 -0.506 0.000 1.150 100 E CA 0.189 56.377 56.400 -0.354 0.000 0.942 100 E CB 0.315 29.933 29.700 -0.137 0.000 0.979 100 E HN 0.470 nan 8.360 nan 0.000 0.447 101 F N -1.005 118.941 119.950 -0.007 0.000 2.579 101 F HA 0.396 4.924 4.527 0.001 0.000 0.324 101 F C 0.738 176.515 175.800 -0.038 0.000 1.058 101 F CA -1.131 56.856 58.000 -0.021 0.000 0.944 101 F CB 1.232 40.246 39.000 0.023 0.000 1.245 101 F HN 0.420 nan 8.300 nan 0.000 0.477 102 A N 1.522 124.399 122.820 0.095 0.000 2.810 102 A HA 0.244 4.564 4.320 0.001 0.000 0.247 102 A C -0.442 176.936 177.584 -0.343 0.000 1.576 102 A CA 0.348 52.321 52.037 -0.106 0.000 1.294 102 A CB -1.447 17.450 19.000 -0.172 0.000 0.976 102 A HN 0.657 nan 8.150 nan 0.000 0.631 103 H N 0.086 119.213 119.070 0.095 0.000 3.046 103 H HA 0.195 4.752 4.556 0.001 0.000 0.363 103 H C -0.490 174.876 175.328 0.064 0.000 1.203 103 H CA -0.647 55.428 56.048 0.045 0.000 1.169 103 H CB 1.064 30.794 29.762 -0.054 0.000 1.851 103 H HN 0.707 nan 8.280 nan 0.000 0.546 104 H N 0.557 119.739 119.070 0.186 0.000 2.852 104 H HA 0.241 4.798 4.556 0.001 0.000 0.362 104 H C 0.026 175.438 175.328 0.141 0.000 1.122 104 H CA 0.293 56.419 56.048 0.129 0.000 1.419 104 H CB 0.942 30.759 29.762 0.091 0.000 1.401 104 H HN 0.680 nan 8.280 nan 0.000 0.609 105 G N 0.654 109.574 108.800 0.200 0.000 2.773 105 G HA2 0.485 4.446 3.960 0.001 0.000 0.186 105 G HA3 0.485 4.446 3.960 0.001 0.000 0.186 105 G C 0.332 175.358 174.900 0.210 0.000 1.411 105 G CA -0.222 44.969 45.100 0.150 0.000 1.054 105 G HN 1.110 nan 8.290 nan 0.000 0.579 106 G N -0.439 108.452 108.800 0.152 0.000 2.601 106 G HA2 -0.123 3.838 3.960 0.001 0.000 0.261 106 G HA3 -0.123 3.838 3.960 0.001 0.000 0.261 106 G C -2.472 172.514 174.900 0.143 0.000 1.289 106 G CA -0.060 45.123 45.100 0.138 0.000 0.920 106 G HN 0.757 nan 8.290 nan 0.000 0.571 107 P HA 0.405 nan 4.420 nan 0.000 0.264 107 P C 0.189 177.585 177.300 0.159 0.000 1.193 107 P CA 0.789 63.955 63.100 0.110 0.000 0.763 107 P CB 0.297 32.045 31.700 0.080 0.000 0.810 108 Q N -0.331 119.535 119.800 0.110 0.000 2.450 108 Q HA -0.209 4.132 4.340 0.001 0.000 0.255 108 Q C 0.855 176.886 176.000 0.052 0.000 1.003 108 Q CA 1.340 57.204 55.803 0.102 0.000 1.097 108 Q CB -2.291 26.529 28.738 0.136 0.000 1.544 108 Q HN 0.708 nan 8.270 nan 0.000 0.531 109 G N -0.515 108.289 108.800 0.007 0.000 2.557 109 G HA2 0.517 4.477 3.960 0.001 0.000 0.292 109 G HA3 0.517 4.477 3.960 0.001 0.000 0.292 109 G C -0.755 174.051 174.900 -0.157 0.000 1.237 109 G CA -0.717 44.245 45.100 -0.229 0.000 0.978 109 G HN 0.164 nan 8.290 nan 0.000 0.498 110 L N -0.121 120.988 121.223 -0.189 0.000 2.319 110 L HA 0.437 4.777 4.340 0.001 0.000 0.280 110 L C 0.504 177.366 176.870 -0.013 0.000 1.099 110 L CA 0.086 54.817 54.840 -0.182 0.000 0.828 110 L CB 0.783 42.647 42.059 -0.326 0.000 1.150 110 L HN 0.458 nan 8.230 nan 0.000 0.442 111 L N 5.244 126.470 121.223 0.004 0.000 2.749 111 L HA 0.381 4.721 4.340 0.001 0.000 0.242 111 L C -0.526 176.535 176.870 0.318 0.000 1.103 111 L CA -0.106 54.859 54.840 0.209 0.000 0.906 111 L CB 0.291 42.450 42.059 0.167 0.000 1.228 111 L HN 0.548 nan 8.230 nan 0.000 0.517 112 F N 0.558 120.404 119.950 -0.173 0.000 2.654 112 F HA 0.467 4.994 4.527 0.000 0.000 0.314 112 F C -1.528 174.045 175.800 -0.379 0.000 1.116 112 F CA -0.476 57.377 58.000 -0.245 0.000 1.017 112 F CB 1.449 40.272 39.000 -0.296 0.000 1.285 112 F HN -0.184 nan 8.300 nan 0.000 0.448 113 Q N 3.638 122.803 119.800 -1.058 0.000 2.456 113 Q HA 0.801 5.141 4.340 0.001 0.000 0.283 113 Q C -1.929 173.392 176.000 -1.132 0.000 1.084 113 Q CA -1.324 53.979 55.803 -0.832 0.000 0.801 113 Q CB 3.445 31.928 28.738 -0.424 0.000 1.434 113 Q HN 0.574 nan 8.270 nan 0.000 0.419 114 V N 1.425 120.971 119.914 -0.614 0.000 2.888 114 V HA 0.543 4.664 4.120 0.001 0.000 0.309 114 V C -1.805 174.234 176.094 -0.091 0.000 1.114 114 V CA -0.346 61.729 62.300 -0.375 0.000 0.940 114 V CB 2.165 33.845 31.823 -0.239 0.000 1.021 114 V HN 0.978 nan 8.190 nan 0.000 0.426 115 D N 3.610 124.007 120.400 -0.004 0.000 2.714 115 D HA 0.902 5.543 4.640 0.001 0.000 0.278 115 D C -0.218 176.145 176.300 0.106 0.000 1.102 115 D CA -0.071 53.968 54.000 0.064 0.000 1.108 115 D CB 1.899 42.747 40.800 0.080 0.000 1.444 115 D HN 1.161 nan 8.370 nan 0.000 0.568 116 G N -1.667 107.204 108.800 0.120 0.000 2.356 116 G HA2 0.491 4.452 3.960 0.001 0.000 0.294 116 G HA3 0.491 4.452 3.960 0.001 0.000 0.294 116 G C -1.965 172.992 174.900 0.096 0.000 1.423 116 G CA -0.499 44.676 45.100 0.124 0.000 0.806 116 G HN 0.572 nan 8.290 nan 0.000 0.527 117 V N -0.047 119.906 119.914 0.065 0.000 2.656 117 V HA 0.866 4.987 4.120 0.001 0.000 0.307 117 V C 0.445 176.584 176.094 0.074 0.000 1.051 117 V CA -0.144 62.137 62.300 -0.032 0.000 0.893 117 V CB 1.160 32.927 31.823 -0.094 0.000 0.999 117 V HN 1.630 nan 8.190 nan 0.000 0.426 118 A N 3.560 126.439 122.820 0.099 0.000 2.386 118 A HA 0.939 5.260 4.320 0.001 0.000 0.308 118 A C -1.736 175.979 177.584 0.219 0.000 1.128 118 A CA -0.647 51.468 52.037 0.131 0.000 0.789 118 A CB 1.797 20.814 19.000 0.029 0.000 1.325 118 A HN 1.019 nan 8.150 nan 0.000 0.437 119 Y N 0.291 120.562 120.300 -0.048 0.000 2.457 119 Y HA 0.640 5.191 4.550 0.002 0.000 0.343 119 Y C -0.471 175.342 175.900 -0.146 0.000 0.994 119 Y CA -0.322 57.650 58.100 -0.214 0.000 1.031 119 Y CB 2.134 40.380 38.460 -0.357 0.000 1.246 119 Y HN 0.826 nan 8.280 nan 0.000 0.449 120 S N 6.118 121.400 115.700 -0.696 0.000 2.626 120 S HA 0.318 4.789 4.470 0.001 0.000 0.275 120 S C -1.722 172.503 174.600 -0.625 0.000 1.175 120 S CA -0.905 56.965 58.200 -0.551 0.000 0.982 120 S CB 0.680 63.699 63.200 -0.302 0.000 1.093 120 S HN 0.750 nan 8.310 nan 0.000 0.472 121 K N 3.053 123.095 120.400 -0.598 0.000 2.298 121 K HA 0.371 4.692 4.320 0.001 0.000 0.280 121 K C -0.011 176.558 176.600 -0.052 0.000 1.032 121 K CA 0.341 56.418 56.287 -0.350 0.000 0.958 121 K CB 0.252 32.661 32.500 -0.152 0.000 0.978 121 K HN 0.907 nan 8.250 nan 0.000 0.472 122 H N 0.000 118.998 119.070 -0.119 0.000 2.539 122 H HA 0.000 4.557 4.556 0.001 0.000 0.296 122 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 122 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496