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 2goo_1_D DATA FIRST_RESID 11 DATA SEQUENCE KSScKRHPLY VDFSDVGWND WIVAPPGYHA FYcHGEcPFP LADHLNSTNH DATA SEQUENCE AIVQTLVNSV NSKIPKACcV PTELSAISML YLDENEKVVL KNYQDMVVEG DATA SEQUENCE cGcR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.629 176.600 0.048 0.000 0.988 11 K CA 0.000 56.307 56.287 0.034 0.000 0.838 11 K CB 0.000 32.517 32.500 0.028 0.000 1.064 12 S N -0.431 115.308 115.700 0.065 0.000 3.382 12 S HA -0.165 4.305 4.470 0.000 0.000 0.293 12 S C 0.192 174.846 174.600 0.090 0.000 1.262 12 S CA 1.268 59.527 58.200 0.097 0.000 0.969 12 S CB -0.898 62.355 63.200 0.088 0.000 1.136 12 S HN 0.697 nan 8.310 nan 0.000 0.635 13 S N 0.505 116.245 115.700 0.067 0.000 2.600 13 S HA 0.306 4.776 4.470 0.000 0.000 0.265 13 S C 0.786 175.427 174.600 0.069 0.000 1.325 13 S CA 0.136 58.369 58.200 0.055 0.000 1.002 13 S CB 0.953 64.182 63.200 0.047 0.000 0.921 13 S HN 0.747 nan 8.310 nan 0.000 0.554 14 c N 3.850 122.480 118.600 0.049 0.000 2.419 14 c HA 0.289 4.859 4.570 0.000 0.000 0.398 14 c C 0.155 174.281 174.090 0.060 0.000 1.498 14 c CA 0.264 56.626 56.329 0.055 0.000 1.494 14 c CB -2.197 40.327 42.510 0.024 0.000 2.485 14 c HN 0.882 nan 8.230 nan 0.000 0.608 15 K N 4.538 124.971 120.400 0.055 0.000 2.615 15 K HA 0.423 4.743 4.320 0.000 0.000 0.291 15 K C -1.203 175.326 176.600 -0.117 0.000 1.017 15 K CA -0.949 55.304 56.287 -0.056 0.000 0.882 15 K CB 0.651 33.060 32.500 -0.152 0.000 1.522 15 K HN 0.684 nan 8.250 nan 0.000 0.412 16 R N 1.266 121.651 120.500 -0.192 0.000 2.438 16 R HA 0.221 4.561 4.340 0.000 0.000 0.287 16 R C -1.034 175.042 176.300 -0.373 0.000 1.077 16 R CA -0.002 55.979 56.100 -0.198 0.000 1.034 16 R CB 0.344 30.508 30.300 -0.227 0.000 0.993 16 R HN 0.661 nan 8.270 nan 0.000 0.459 17 H N 3.397 122.318 119.070 -0.249 0.000 2.679 17 H HA 0.368 4.924 4.556 0.000 0.000 0.367 17 H C -2.253 173.041 175.328 -0.058 0.000 1.162 17 H CA -2.052 53.812 56.048 -0.307 0.000 1.181 17 H CB 1.811 31.084 29.762 -0.816 0.000 1.693 17 H HN 0.512 nan 8.280 nan 0.000 0.538 18 P HA 0.123 nan 4.420 nan 0.000 0.271 18 P C -1.209 176.216 177.300 0.209 0.000 1.216 18 P CA -0.267 62.976 63.100 0.238 0.000 0.771 18 P CB 0.626 32.429 31.700 0.173 0.000 0.864 19 L N 4.487 125.740 121.223 0.049 0.000 2.596 19 L HA 0.424 4.764 4.340 0.000 0.000 0.265 19 L C -2.010 174.734 176.870 -0.209 0.000 0.962 19 L CA -0.885 53.968 54.840 0.022 0.000 0.891 19 L CB 1.105 43.255 42.059 0.153 0.000 1.248 19 L HN 0.221 nan 8.230 nan 0.000 0.410 20 Y N 5.126 125.229 120.300 -0.328 0.000 2.341 20 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 20 Y C -0.647 174.961 175.900 -0.487 0.000 0.997 20 Y CA -0.513 57.250 58.100 -0.562 0.000 1.149 20 Y CB 1.330 39.441 38.460 -0.582 0.000 1.171 20 Y HN 0.403 nan 8.280 nan 0.000 0.494 21 V N 7.088 126.292 119.914 -1.182 0.000 2.353 21 V HA 0.092 4.212 4.120 0.000 0.000 0.264 21 V C -0.146 175.232 176.094 -1.193 0.000 1.049 21 V CA -0.555 61.178 62.300 -0.945 0.000 0.896 21 V CB 0.583 31.922 31.823 -0.807 0.000 1.025 21 V HN 0.693 nan 8.190 nan 0.000 0.475 22 D N 4.022 124.003 120.400 -0.698 0.000 2.313 22 D HA 0.234 4.875 4.640 0.000 0.000 0.239 22 D C 0.813 176.966 176.300 -0.245 0.000 1.142 22 D CA -0.262 53.483 54.000 -0.424 0.000 0.847 22 D CB 1.033 41.801 40.800 -0.053 0.000 1.082 22 D HN 0.434 nan 8.370 nan 0.000 0.480 23 F N 1.549 121.481 119.950 -0.030 0.000 2.365 23 F HA -0.157 4.370 4.527 0.000 0.000 0.300 23 F C 2.558 178.389 175.800 0.051 0.000 1.090 23 F CA 0.071 58.108 58.000 0.060 0.000 1.408 23 F CB 0.232 39.350 39.000 0.196 0.000 1.060 23 F HN 0.315 nan 8.300 nan 0.000 0.534 24 S N -0.117 115.691 115.700 0.180 0.000 2.368 24 S HA -0.182 4.288 4.470 0.000 0.000 0.225 24 S C 1.398 176.019 174.600 0.035 0.000 1.030 24 S CA 1.385 59.652 58.200 0.110 0.000 0.999 24 S CB -0.293 62.956 63.200 0.083 0.000 0.844 24 S HN 0.337 nan 8.310 nan 0.000 0.459 25 D N 0.744 121.136 120.400 -0.012 0.000 2.310 25 D HA 0.002 4.642 4.640 0.000 0.000 0.212 25 D C 1.504 177.729 176.300 -0.126 0.000 0.965 25 D CA 0.457 54.419 54.000 -0.064 0.000 0.879 25 D CB -0.053 40.699 40.800 -0.080 0.000 0.921 25 D HN 0.243 nan 8.370 nan 0.000 0.510 26 V N -0.649 119.160 119.914 -0.175 0.000 3.471 26 V HA 0.217 4.337 4.120 0.000 0.000 0.258 26 V C 1.499 177.368 176.094 -0.375 0.000 1.192 26 V CA 0.737 62.797 62.300 -0.399 0.000 1.116 26 V CB 0.251 31.639 31.823 -0.725 0.000 0.792 26 V HN 0.318 nan 8.190 nan 0.000 0.459 27 G N -0.639 108.093 108.800 -0.113 0.000 2.171 27 G HA2 -0.235 3.725 3.960 0.000 0.000 0.238 27 G HA3 -0.235 3.725 3.960 0.000 0.000 0.238 27 G C -0.020 175.053 174.900 0.287 0.000 1.039 27 G CA 0.118 45.245 45.100 0.045 0.000 0.759 27 G HN 0.453 nan 8.290 nan 0.000 0.501 28 W N 0.426 121.825 121.300 0.166 0.000 2.991 28 W HA 0.305 4.965 4.660 0.001 0.000 0.391 28 W C 1.443 178.074 176.519 0.188 0.000 1.054 28 W CA -0.898 56.577 57.345 0.217 0.000 1.856 28 W CB -1.067 28.524 29.460 0.218 0.000 1.132 28 W HN 0.435 nan 8.180 nan 0.000 0.601 29 N N 0.726 119.644 118.700 0.363 0.000 2.104 29 N HA -0.182 4.558 4.740 0.000 0.000 0.190 29 N C 0.850 176.483 175.510 0.204 0.000 1.024 29 N CA 1.589 54.791 53.050 0.254 0.000 0.853 29 N CB 0.145 38.745 38.487 0.189 0.000 1.008 29 N HN -0.038 nan 8.380 nan 0.000 0.424 30 D N -0.959 119.571 120.400 0.217 0.000 2.317 30 D HA -0.096 4.544 4.640 0.000 0.000 0.211 30 D C 1.332 177.766 176.300 0.224 0.000 0.966 30 D CA 0.402 54.511 54.000 0.181 0.000 0.876 30 D CB -0.097 40.796 40.800 0.156 0.000 0.927 30 D HN 0.456 nan 8.370 nan 0.000 0.519 31 W N 0.956 122.272 121.300 0.026 0.000 2.644 31 W HA 0.267 4.927 4.660 0.000 0.000 0.279 31 W C 0.189 176.688 176.519 -0.034 0.000 1.164 31 W CA 0.042 57.362 57.345 -0.041 0.000 1.457 31 W CB 0.106 29.462 29.460 -0.173 0.000 1.087 31 W HN -0.329 nan 8.180 nan 0.000 0.573 32 I N 2.327 122.753 120.570 -0.239 0.000 2.312 32 I HA 0.018 4.188 4.170 0.000 0.000 0.291 32 I C 1.374 177.423 176.117 -0.113 0.000 1.031 32 I CA -0.351 60.704 61.300 -0.407 0.000 1.293 32 I CB 1.559 39.178 38.000 -0.635 0.000 1.403 32 I HN -0.077 nan 8.210 nan 0.000 0.484 33 V N 6.313 126.169 119.914 -0.097 0.000 2.488 33 V HA 0.263 4.383 4.120 0.000 0.000 0.246 33 V C 0.757 176.866 176.094 0.025 0.000 1.046 33 V CA 1.433 63.723 62.300 -0.017 0.000 1.053 33 V CB 0.189 31.996 31.823 -0.027 0.000 0.679 33 V HN 0.770 nan 8.190 nan 0.000 0.458 34 A N 0.559 123.390 122.820 0.018 0.000 2.566 34 A HA 0.823 5.143 4.320 0.000 0.000 0.297 34 A C -3.156 174.491 177.584 0.105 0.000 1.059 34 A CA -1.154 50.931 52.037 0.080 0.000 0.691 34 A CB 1.369 20.401 19.000 0.054 0.000 1.282 34 A HN 0.243 nan 8.150 nan 0.000 0.401 35 P HA 0.380 nan 4.420 nan 0.000 0.282 35 P C -2.146 175.349 177.300 0.325 0.000 1.287 35 P CA -1.211 62.023 63.100 0.224 0.000 0.792 35 P CB 0.546 32.366 31.700 0.200 0.000 1.163 36 P HA 0.079 nan 4.420 nan 0.000 0.229 36 P C 0.682 177.994 177.300 0.019 0.000 1.160 36 P CA 1.100 64.331 63.100 0.218 0.000 0.777 36 P CB 0.004 31.795 31.700 0.151 0.000 0.814 37 G N -0.978 107.680 108.800 -0.237 0.000 2.320 37 G HA2 0.481 4.441 3.960 0.000 0.000 0.296 37 G HA3 0.481 4.441 3.960 0.000 0.000 0.296 37 G C -2.304 172.276 174.900 -0.533 0.000 1.306 37 G CA -0.694 43.833 45.100 -0.955 0.000 0.836 37 G HN 0.184 nan 8.290 nan 0.000 0.517 38 Y N -1.435 118.215 120.300 -1.083 0.000 2.604 38 Y HA 0.664 5.214 4.550 0.001 0.000 0.331 38 Y C -1.085 174.472 175.900 -0.572 0.000 1.158 38 Y CA -1.377 56.425 58.100 -0.496 0.000 1.056 38 Y CB 1.035 39.379 38.460 -0.194 0.000 1.330 38 Y HN 0.624 nan 8.280 nan 0.000 0.457 39 H N 3.014 121.963 119.070 -0.202 0.000 3.157 39 H HA 0.398 4.954 4.556 0.000 0.000 0.260 39 H C 0.426 175.441 175.328 -0.521 0.000 1.232 39 H CA 0.745 56.520 56.048 -0.456 0.000 1.488 39 H CB 1.577 31.094 29.762 -0.409 0.000 1.548 39 H HN 0.920 nan 8.280 nan 0.000 0.487 40 A N 4.292 126.713 122.820 -0.666 0.000 1.935 40 A HA 0.102 4.422 4.320 0.000 0.000 0.214 40 A C 0.319 177.980 177.584 0.129 0.000 1.178 40 A CA 0.125 52.009 52.037 -0.255 0.000 0.640 40 A CB -0.154 18.609 19.000 -0.395 0.000 0.825 40 A HN 0.697 nan 8.150 nan 0.000 0.447 41 F N -3.777 116.220 119.950 0.078 0.000 2.182 41 F HA -0.108 4.419 4.527 0.000 0.000 0.318 41 F C -0.022 175.918 175.800 0.234 0.000 0.197 41 F CA 1.177 59.256 58.000 0.131 0.000 0.911 41 F CB -1.159 37.889 39.000 0.080 0.000 4.132 41 F HN 0.717 nan 8.300 nan 0.000 0.140 42 Y N -2.381 118.107 120.300 0.313 0.000 2.670 42 Y HA 0.755 5.305 4.550 -0.000 0.000 0.334 42 Y C -1.217 174.844 175.900 0.270 0.000 1.185 42 Y CA -1.906 56.328 58.100 0.222 0.000 1.053 42 Y CB 1.215 39.757 38.460 0.137 0.000 1.298 42 Y HN 0.755 nan 8.280 nan 0.000 0.459 43 c N 2.750 121.543 118.600 0.321 0.000 2.382 43 c HA 0.710 5.280 4.570 0.000 0.000 0.327 43 c C -0.857 173.458 174.090 0.375 0.000 1.250 43 c CA -0.064 56.411 56.329 0.244 0.000 1.707 43 c CB 0.199 42.815 42.510 0.178 0.000 2.272 43 c HN 0.926 nan 8.230 nan 0.000 0.506 44 H N 0.380 119.597 119.070 0.246 0.000 3.094 44 H HA 0.599 5.155 4.556 0.000 0.000 0.346 44 H C -0.348 175.113 175.328 0.221 0.000 1.238 44 H CA 0.860 57.021 56.048 0.189 0.000 1.209 44 H CB 2.024 31.816 29.762 0.050 0.000 1.911 44 H HN 1.085 nan 8.280 nan 0.000 0.540 45 G N 2.571 111.229 108.800 -0.238 0.000 2.334 45 G HA2 -0.026 3.934 3.960 0.000 0.000 0.566 45 G HA3 -0.026 3.934 3.960 0.000 0.000 0.566 45 G C -1.106 173.740 174.900 -0.090 0.000 1.413 45 G CA -0.483 44.585 45.100 -0.053 0.000 0.993 45 G HN 0.678 nan 8.290 nan 0.000 0.642 46 E N -0.850 119.331 120.200 -0.032 0.000 2.383 46 E HA 0.396 4.746 4.350 0.000 0.000 0.264 46 E C -0.242 176.354 176.600 -0.007 0.000 1.050 46 E CA -0.420 55.967 56.400 -0.022 0.000 0.896 46 E CB 0.614 30.316 29.700 0.004 0.000 0.982 46 E HN 0.527 nan 8.360 nan 0.000 0.424 47 c N 7.185 125.782 118.600 -0.006 0.000 2.203 47 c HA 0.448 5.018 4.570 0.000 0.000 0.325 47 c C -1.994 172.107 174.090 0.017 0.000 1.156 47 c CA -1.305 55.023 56.329 -0.002 0.000 1.597 47 c CB -0.411 42.098 42.510 -0.002 0.000 2.148 47 c HN 0.629 nan 8.230 nan 0.000 0.472 48 P HA 0.374 nan 4.420 nan 0.000 0.281 48 P C -0.872 176.475 177.300 0.078 0.000 1.281 48 P CA -0.581 62.548 63.100 0.049 0.000 0.811 48 P CB 0.926 32.644 31.700 0.029 0.000 1.154 49 F N 2.194 122.133 119.950 -0.017 0.000 2.394 49 F HA 0.459 4.986 4.527 0.000 0.000 0.340 49 F C -1.831 173.961 175.800 -0.015 0.000 1.105 49 F CA -1.967 56.021 58.000 -0.019 0.000 1.124 49 F CB 0.297 39.286 39.000 -0.018 0.000 1.145 49 F HN 0.200 nan 8.300 nan 0.000 0.505 50 P HA 0.305 nan 4.420 nan 0.000 0.278 50 P C -1.353 175.717 177.300 -0.383 0.000 1.266 50 P CA -0.558 61.914 63.100 -1.047 0.000 0.807 50 P CB 1.336 32.415 31.700 -1.034 0.000 1.094 51 L N 0.878 121.951 121.223 -0.251 0.000 2.283 51 L HA 0.433 4.773 4.340 0.000 0.000 0.287 51 L C 0.895 177.649 176.870 -0.193 0.000 1.073 51 L CA -0.713 54.026 54.840 -0.168 0.000 0.822 51 L CB 0.641 42.642 42.059 -0.097 0.000 1.186 51 L HN 0.474 nan 8.230 nan 0.000 0.436 52 A N 2.195 124.875 122.820 -0.233 0.000 2.332 52 A HA 0.051 4.371 4.320 0.000 0.000 0.258 52 A C 1.211 178.646 177.584 -0.249 0.000 1.087 52 A CA -0.346 51.559 52.037 -0.220 0.000 0.802 52 A CB 0.393 19.285 19.000 -0.180 0.000 1.042 52 A HN 0.867 nan 8.150 nan 0.000 0.489 53 D N 0.451 120.779 120.400 -0.120 0.000 2.157 53 D HA -0.294 4.346 4.640 0.000 0.000 0.191 53 D C 1.416 177.678 176.300 -0.064 0.000 1.004 53 D CA 2.423 56.386 54.000 -0.062 0.000 0.854 53 D CB -0.203 40.597 40.800 0.001 0.000 0.936 53 D HN 0.908 nan 8.370 nan 0.000 0.446 54 H N -0.769 118.282 119.070 -0.032 0.000 2.559 54 H HA 0.096 4.652 4.556 0.000 0.000 0.273 54 H C 2.081 177.393 175.328 -0.026 0.000 1.000 54 H CA 0.437 56.467 56.048 -0.030 0.000 1.195 54 H CB -0.566 29.175 29.762 -0.036 0.000 1.368 54 H HN 0.199 nan 8.280 nan 0.000 0.592 55 L N 0.108 121.091 121.223 -0.401 0.000 2.492 55 L HA -0.002 4.338 4.340 0.000 0.000 0.223 55 L C 0.330 177.144 176.870 -0.093 0.000 1.132 55 L CA 0.101 54.805 54.840 -0.227 0.000 0.850 55 L CB -0.319 41.582 42.059 -0.263 0.000 0.966 55 L HN 0.355 nan 8.230 nan 0.000 0.454 56 N N 0.858 119.515 118.700 -0.072 0.000 2.714 56 N HA -0.156 4.584 4.740 0.000 0.000 0.252 56 N C -0.044 175.455 175.510 -0.019 0.000 1.014 56 N CA 0.636 53.669 53.050 -0.029 0.000 0.735 56 N CB -0.978 37.506 38.487 -0.005 0.000 0.924 56 N HN 0.214 nan 8.380 nan 0.000 0.540 57 S N -0.045 115.638 115.700 -0.029 0.000 2.592 57 S HA 0.300 4.770 4.470 0.000 0.000 0.271 57 S C 1.183 175.789 174.600 0.010 0.000 1.326 57 S CA -0.391 57.804 58.200 -0.009 0.000 1.024 57 S CB 1.198 64.386 63.200 -0.020 0.000 0.921 57 S HN 0.417 nan 8.310 nan 0.000 0.527 58 T N 0.813 115.386 114.554 0.033 0.000 2.849 58 T HA 0.255 4.605 4.350 0.000 0.000 0.284 58 T C 1.137 175.870 174.700 0.054 0.000 1.004 58 T CA -0.833 61.296 62.100 0.048 0.000 1.021 58 T CB 0.318 69.229 68.868 0.072 0.000 1.013 58 T HN 0.436 nan 8.240 nan 0.000 0.527 59 N N 0.374 119.108 118.700 0.055 0.000 2.137 59 N HA -0.201 4.539 4.740 0.000 0.000 0.190 59 N C 1.647 177.194 175.510 0.062 0.000 1.017 59 N CA 1.349 54.430 53.050 0.051 0.000 0.859 59 N CB -0.721 37.796 38.487 0.049 0.000 1.002 59 N HN 0.761 nan 8.380 nan 0.000 0.428 60 H N 0.718 119.795 119.070 0.012 0.000 2.326 60 H HA 0.036 4.592 4.556 0.000 0.000 0.301 60 H C 1.735 177.072 175.328 0.016 0.000 1.081 60 H CA 1.586 57.642 56.048 0.013 0.000 1.334 60 H CB 0.086 29.855 29.762 0.011 0.000 1.385 60 H HN 0.176 nan 8.280 nan 0.000 0.504 61 A N 1.240 124.122 122.820 0.103 0.000 1.940 61 A HA -0.122 4.199 4.320 0.000 0.000 0.219 61 A C 2.757 180.335 177.584 -0.010 0.000 1.176 61 A CA 1.422 53.487 52.037 0.046 0.000 0.631 61 A CB -0.783 18.256 19.000 0.065 0.000 0.814 61 A HN 0.458 nan 8.150 nan 0.000 0.446 62 I N -0.643 119.927 120.570 0.000 0.000 2.179 62 I HA -0.214 3.956 4.170 0.000 0.000 0.242 62 I C 2.359 178.473 176.117 -0.004 0.000 1.088 62 I CA 1.189 62.500 61.300 0.019 0.000 1.357 62 I CB -0.307 37.711 38.000 0.029 0.000 1.051 62 I HN 0.164 nan 8.210 nan 0.000 0.409 63 V N 0.333 120.206 119.914 -0.068 0.000 2.295 63 V HA -0.329 3.791 4.120 0.000 0.000 0.246 63 V C 2.450 178.459 176.094 -0.140 0.000 1.049 63 V CA 2.003 64.240 62.300 -0.105 0.000 1.024 63 V CB -0.713 31.028 31.823 -0.136 0.000 0.648 63 V HN 0.502 nan 8.190 nan 0.000 0.447 64 Q N -0.333 119.333 119.800 -0.223 0.000 2.084 64 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 64 Q C 2.284 178.242 176.000 -0.071 0.000 0.978 64 Q CA 2.279 57.978 55.803 -0.173 0.000 0.844 64 Q CB -0.193 28.430 28.738 -0.191 0.000 0.898 64 Q HN 0.682 nan 8.270 nan 0.000 0.426 65 T N 1.378 115.914 114.554 -0.030 0.000 2.684 65 T HA -0.176 4.175 4.350 0.000 0.000 0.267 65 T C 1.799 176.498 174.700 -0.002 0.000 1.036 65 T CA 1.362 63.476 62.100 0.023 0.000 1.148 65 T CB -0.243 68.681 68.868 0.093 0.000 0.863 65 T HN 0.238 nan 8.240 nan 0.000 0.436 66 L N 0.503 121.710 121.223 -0.027 0.000 2.017 66 L HA -0.090 4.250 4.340 0.000 0.000 0.208 66 L C 2.699 179.504 176.870 -0.109 0.000 1.073 66 L CA 0.905 55.677 54.840 -0.114 0.000 0.745 66 L CB -0.628 41.370 42.059 -0.101 0.000 0.894 66 L HN 0.137 nan 8.230 nan 0.000 0.432 67 V N 0.301 120.167 119.914 -0.081 0.000 2.287 67 V HA -0.340 3.780 4.120 0.000 0.000 0.248 67 V C 2.382 178.442 176.094 -0.057 0.000 1.053 67 V CA 2.177 64.436 62.300 -0.068 0.000 1.027 67 V CB -0.852 30.933 31.823 -0.063 0.000 0.646 67 V HN 0.620 nan 8.190 nan 0.000 0.447 68 N N 0.876 119.548 118.700 -0.047 0.000 2.137 68 N HA -0.224 4.516 4.740 0.000 0.000 0.190 68 N C 1.980 177.465 175.510 -0.041 0.000 1.017 68 N CA 2.169 55.200 53.050 -0.033 0.000 0.859 68 N CB -0.071 38.406 38.487 -0.016 0.000 1.002 68 N HN 0.630 nan 8.380 nan 0.000 0.428 69 S N -0.583 115.078 115.700 -0.065 0.000 2.453 69 S HA -0.003 4.467 4.470 0.000 0.000 0.231 69 S C 2.073 176.624 174.600 -0.081 0.000 1.005 69 S CA 0.766 58.917 58.200 -0.082 0.000 0.949 69 S CB -0.146 62.965 63.200 -0.148 0.000 0.774 69 S HN 0.134 nan 8.310 nan 0.000 0.510 70 V N 1.758 121.625 119.914 -0.079 0.000 2.500 70 V HA 0.199 4.319 4.120 0.000 0.000 0.243 70 V C 1.062 177.130 176.094 -0.043 0.000 1.039 70 V CA 1.133 63.395 62.300 -0.064 0.000 1.053 70 V CB -0.684 31.099 31.823 -0.066 0.000 0.695 70 V HN 0.719 nan 8.190 nan 0.000 0.463 71 N N -0.546 118.131 118.700 -0.038 0.000 2.577 71 N HA 0.126 4.866 4.740 0.000 0.000 0.275 71 N C 0.423 175.921 175.510 -0.020 0.000 1.091 71 N CA -0.042 52.993 53.050 -0.026 0.000 0.843 71 N CB 1.598 40.072 38.487 -0.023 0.000 1.295 71 N HN -0.016 nan 8.380 nan 0.000 0.530 72 S N 2.189 117.879 115.700 -0.016 0.000 2.465 72 S HA -0.099 4.371 4.470 0.000 0.000 0.241 72 S C 1.474 176.071 174.600 -0.005 0.000 1.000 72 S CA 1.003 59.197 58.200 -0.010 0.000 0.964 72 S CB 0.030 63.226 63.200 -0.007 0.000 0.763 72 S HN 0.608 nan 8.310 nan 0.000 0.512 73 K N 0.459 120.856 120.400 -0.005 0.000 2.217 73 K HA 0.038 4.358 4.320 0.000 0.000 0.202 73 K C 0.148 176.748 176.600 0.001 0.000 1.051 73 K CA 0.529 56.815 56.287 -0.001 0.000 0.952 73 K CB 0.032 32.531 32.500 -0.002 0.000 0.736 73 K HN 0.259 nan 8.250 nan 0.000 0.453 74 I N 3.902 124.470 120.570 -0.003 0.000 2.436 74 I HA 0.084 4.254 4.170 0.000 0.000 0.289 74 I C -2.084 174.034 176.117 0.001 0.000 1.083 74 I CA -3.150 58.150 61.300 -0.001 0.000 1.372 74 I CB -0.034 37.961 38.000 -0.009 0.000 1.408 74 I HN -0.074 nan 8.210 nan 0.000 0.516 75 P HA 0.155 nan 4.420 nan 0.000 0.272 75 P C -0.267 177.039 177.300 0.010 0.000 1.240 75 P CA -0.531 62.575 63.100 0.011 0.000 0.791 75 P CB 0.991 32.702 31.700 0.017 0.000 0.978 76 K N 0.297 120.703 120.400 0.010 0.000 2.180 76 K HA 0.398 4.718 4.320 0.000 0.000 0.251 76 K C 0.730 177.340 176.600 0.018 0.000 1.014 76 K CA -0.462 55.831 56.287 0.011 0.000 0.913 76 K CB 0.134 32.640 32.500 0.010 0.000 1.008 76 K HN 0.514 nan 8.250 nan 0.000 0.490 77 A N 0.740 123.572 122.820 0.021 0.000 2.409 77 A HA 0.077 4.397 4.320 0.000 0.000 0.246 77 A C -0.285 177.311 177.584 0.021 0.000 1.099 77 A CA -0.304 51.752 52.037 0.032 0.000 0.789 77 A CB 0.337 19.357 19.000 0.033 0.000 1.053 77 A HN 0.759 nan 8.150 nan 0.000 0.503 78 C N -0.227 119.090 119.300 0.027 0.000 2.456 78 C HA 0.548 5.008 4.460 0.000 0.000 0.325 78 C C 0.341 175.342 174.990 0.019 0.000 1.217 78 C CA -0.721 58.307 59.018 0.017 0.000 1.687 78 C CB 0.327 28.083 27.740 0.028 0.000 2.270 78 C HN 0.909 nan 8.230 nan 0.000 0.499 79 c N 6.904 125.509 118.600 0.009 0.000 2.349 79 c HA 0.686 5.256 4.570 0.000 0.000 0.348 79 c C 0.131 174.259 174.090 0.062 0.000 1.223 79 c CA 0.001 56.346 56.329 0.027 0.000 1.746 79 c CB -1.971 40.547 42.510 0.014 0.000 2.360 79 c HN 0.803 nan 8.230 nan 0.000 0.533 80 V N 4.158 124.111 119.914 0.065 0.000 3.130 80 V HA 0.772 4.892 4.120 0.000 0.000 0.310 80 V C -2.905 173.237 176.094 0.080 0.000 1.158 80 V CA -2.538 59.812 62.300 0.083 0.000 1.029 80 V CB 1.619 33.483 31.823 0.069 0.000 1.057 80 V HN 0.565 nan 8.190 nan 0.000 0.436 81 P HA 0.280 nan 4.420 nan 0.000 0.271 81 P C 0.523 177.862 177.300 0.064 0.000 1.220 81 P CA 0.387 63.537 63.100 0.084 0.000 0.768 81 P CB 0.764 32.528 31.700 0.107 0.000 0.848 82 T N -1.102 113.482 114.554 0.050 0.000 3.003 82 T HA 0.200 4.550 4.350 0.000 0.000 0.261 82 T C 0.192 174.916 174.700 0.039 0.000 1.003 82 T CA -0.051 62.073 62.100 0.041 0.000 0.917 82 T CB 0.223 69.109 68.868 0.030 0.000 1.084 82 T HN 0.435 nan 8.240 nan 0.000 0.522 83 E N 0.460 120.685 120.200 0.042 0.000 2.304 83 E HA 0.588 4.938 4.350 0.000 0.000 0.277 83 E C -2.026 174.607 176.600 0.056 0.000 0.898 83 E CA -0.793 55.632 56.400 0.041 0.000 0.764 83 E CB 1.666 31.382 29.700 0.026 0.000 1.216 83 E HN 0.193 nan 8.360 nan 0.000 0.419 84 L N 1.916 123.180 121.223 0.069 0.000 2.376 84 L HA 0.577 4.918 4.340 0.000 0.000 0.258 84 L C -0.397 176.529 176.870 0.093 0.000 1.013 84 L CA -0.576 54.322 54.840 0.096 0.000 0.822 84 L CB 2.165 44.291 42.059 0.112 0.000 1.388 84 L HN 0.639 nan 8.230 nan 0.000 0.413 85 S N -0.114 115.656 115.700 0.117 0.000 2.709 85 S HA 0.974 5.444 4.470 0.000 0.000 0.302 85 S C -0.604 174.065 174.600 0.116 0.000 1.127 85 S CA -0.567 57.696 58.200 0.106 0.000 0.905 85 S CB 1.851 65.114 63.200 0.104 0.000 1.151 85 S HN 0.824 nan 8.310 nan 0.000 0.510 86 A N 0.573 123.449 122.820 0.093 0.000 2.282 86 A HA 0.860 5.181 4.320 0.000 0.000 0.319 86 A C -0.091 177.536 177.584 0.071 0.000 1.121 86 A CA -1.035 51.052 52.037 0.083 0.000 0.836 86 A CB 0.075 19.112 19.000 0.062 0.000 1.146 86 A HN 1.351 nan 8.150 nan 0.000 0.494 87 I N -2.002 118.597 120.570 0.049 0.000 2.934 87 I HA 0.674 4.844 4.170 0.000 0.000 0.306 87 I C -0.376 175.770 176.117 0.048 0.000 1.110 87 I CA -0.599 60.714 61.300 0.021 0.000 1.019 87 I CB 2.327 40.272 38.000 -0.092 0.000 1.227 87 I HN 0.349 nan 8.210 nan 0.000 0.434 88 S N 5.080 120.805 115.700 0.041 0.000 2.562 88 S HA 0.672 5.142 4.470 0.000 0.000 0.275 88 S C -0.322 174.319 174.600 0.068 0.000 1.281 88 S CA -0.578 57.648 58.200 0.045 0.000 1.045 88 S CB 0.854 64.069 63.200 0.026 0.000 0.962 88 S HN 0.525 nan 8.310 nan 0.000 0.503 89 M N 2.654 122.312 119.600 0.098 0.000 2.501 89 M HA 0.483 4.963 4.480 0.000 0.000 0.293 89 M C -1.744 174.590 176.300 0.056 0.000 1.192 89 M CA -0.783 54.575 55.300 0.096 0.000 0.886 89 M CB 2.002 34.696 32.600 0.157 0.000 1.710 89 M HN 0.360 nan 8.290 nan 0.000 0.457 90 L N 3.676 124.895 121.223 -0.006 0.000 2.349 90 L HA 0.660 5.000 4.340 0.000 0.000 0.278 90 L C -1.331 175.465 176.870 -0.123 0.000 0.996 90 L CA -0.291 54.500 54.840 -0.083 0.000 0.825 90 L CB 1.294 43.310 42.059 -0.071 0.000 1.243 90 L HN 0.626 nan 8.230 nan 0.000 0.412 91 Y N 2.661 122.789 120.300 -0.287 0.000 2.677 91 Y HA 0.795 5.345 4.550 0.000 0.000 0.334 91 Y C -1.735 174.017 175.900 -0.247 0.000 1.154 91 Y CA -1.618 56.206 58.100 -0.460 0.000 1.070 91 Y CB 1.185 39.074 38.460 -0.952 0.000 1.294 91 Y HN 0.306 nan 8.280 nan 0.000 0.475 92 L N 3.193 124.413 121.223 -0.005 0.000 2.296 92 L HA 0.375 4.715 4.340 0.000 0.000 0.286 92 L C -0.548 176.524 176.870 0.335 0.000 1.023 92 L CA -0.824 54.073 54.840 0.095 0.000 0.812 92 L CB 1.217 43.350 42.059 0.123 0.000 1.223 92 L HN 0.833 nan 8.230 nan 0.000 0.421 93 D N 0.926 121.431 120.400 0.175 0.000 2.478 93 D HA 0.003 4.643 4.640 0.000 0.000 0.274 93 D C 0.881 177.271 176.300 0.150 0.000 1.234 93 D CA -0.490 53.651 54.000 0.234 0.000 1.069 93 D CB 0.577 41.453 40.800 0.126 0.000 1.113 93 D HN 0.563 nan 8.370 nan 0.000 0.571 94 E N -0.919 119.343 120.200 0.103 0.000 2.114 94 E HA -0.250 4.101 4.350 0.000 0.000 0.199 94 E C 0.900 177.523 176.600 0.039 0.000 1.008 94 E CA 1.456 57.886 56.400 0.050 0.000 0.810 94 E CB -0.044 29.674 29.700 0.030 0.000 0.739 94 E HN 0.368 nan 8.360 nan 0.000 0.456 95 N N 0.663 119.384 118.700 0.035 0.000 2.383 95 N HA -0.036 4.704 4.740 0.000 0.000 0.192 95 N C -0.564 174.959 175.510 0.021 0.000 1.141 95 N CA 0.537 53.600 53.050 0.021 0.000 0.851 95 N CB 0.458 38.952 38.487 0.011 0.000 0.976 95 N HN 0.244 nan 8.380 nan 0.000 0.465 96 E N -0.411 119.811 120.200 0.036 0.000 2.868 96 E HA -0.191 4.159 4.350 0.000 0.000 0.278 96 E C -0.564 176.042 176.600 0.010 0.000 1.009 96 E CA 0.677 57.098 56.400 0.035 0.000 0.856 96 E CB -1.154 28.563 29.700 0.029 0.000 1.428 96 E HN 0.408 nan 8.360 nan 0.000 0.423 97 K N 0.707 121.104 120.400 -0.005 0.000 2.143 97 K HA 0.402 4.722 4.320 0.000 0.000 0.272 97 K C 0.101 176.645 176.600 -0.093 0.000 1.001 97 K CA -0.524 55.738 56.287 -0.042 0.000 0.915 97 K CB 1.792 34.266 32.500 -0.044 0.000 1.047 97 K HN -0.155 nan 8.250 nan 0.000 0.458 98 V N 3.923 123.769 119.914 -0.114 0.000 2.470 98 V HA 0.057 4.177 4.120 0.000 0.000 0.276 98 V C -0.024 175.912 176.094 -0.264 0.000 1.040 98 V CA -0.331 61.861 62.300 -0.180 0.000 1.008 98 V CB 0.897 32.645 31.823 -0.126 0.000 0.990 98 V HN 0.398 nan 8.190 nan 0.000 0.477 99 V N 6.621 126.246 119.914 -0.482 0.000 2.459 99 V HA 0.451 4.572 4.120 0.000 0.000 0.295 99 V C -0.225 175.572 176.094 -0.496 0.000 1.029 99 V CA -0.715 61.250 62.300 -0.559 0.000 0.874 99 V CB 1.718 33.016 31.823 -0.875 0.000 0.985 99 V HN 0.682 nan 8.190 nan 0.000 0.438 100 L N 5.240 126.296 121.223 -0.279 0.000 2.289 100 L HA 0.642 4.982 4.340 0.000 0.000 0.285 100 L C -0.308 176.469 176.870 -0.155 0.000 1.049 100 L CA 0.354 55.088 54.840 -0.178 0.000 0.804 100 L CB 0.904 42.891 42.059 -0.120 0.000 1.195 100 L HN 0.641 nan 8.230 nan 0.000 0.428 101 K N 3.851 124.177 120.400 -0.124 0.000 2.501 101 K HA 0.398 4.718 4.320 0.000 0.000 0.252 101 K C -1.180 175.288 176.600 -0.220 0.000 0.934 101 K CA -0.607 55.531 56.287 -0.247 0.000 0.797 101 K CB 1.708 33.895 32.500 -0.521 0.000 1.270 101 K HN 0.660 nan 8.250 nan 0.000 0.431 102 N N 2.492 121.064 118.700 -0.213 0.000 2.420 102 N HA 0.170 4.910 4.740 0.000 0.000 0.249 102 N C -1.354 174.051 175.510 -0.175 0.000 1.033 102 N CA -0.351 52.627 53.050 -0.119 0.000 0.944 102 N CB 0.552 39.002 38.487 -0.062 0.000 1.113 102 N HN 0.275 nan 8.380 nan 0.000 0.502 103 Y N 1.750 122.036 120.300 -0.023 0.000 2.365 103 Y HA 0.088 4.638 4.550 0.000 0.000 0.340 103 Y C 0.757 176.654 175.900 -0.003 0.000 1.016 103 Y CA -0.621 57.469 58.100 -0.018 0.000 1.196 103 Y CB 0.588 39.021 38.460 -0.045 0.000 1.167 103 Y HN 0.295 nan 8.280 nan 0.000 0.509 104 Q N 2.458 122.343 119.800 0.142 0.000 2.394 104 Q HA 0.053 4.393 4.340 0.000 0.000 0.248 104 Q C 0.033 176.111 176.000 0.129 0.000 0.992 104 Q CA 0.013 55.880 55.803 0.106 0.000 0.888 104 Q CB 0.471 29.253 28.738 0.073 0.000 1.257 104 Q HN 0.727 nan 8.270 nan 0.000 0.462 105 D N 0.871 121.340 120.400 0.114 0.000 2.699 105 D HA -0.180 4.460 4.640 0.000 0.000 0.239 105 D C 0.424 176.816 176.300 0.152 0.000 1.136 105 D CA 0.498 54.572 54.000 0.123 0.000 0.668 105 D CB -0.346 40.519 40.800 0.109 0.000 1.060 105 D HN 0.451 nan 8.370 nan 0.000 0.429 106 M N -0.916 118.784 119.600 0.167 0.000 2.514 106 M HA 0.088 4.568 4.480 0.000 0.000 0.258 106 M C 0.677 177.195 176.300 0.363 0.000 1.159 106 M CA 0.645 56.072 55.300 0.213 0.000 1.116 106 M CB 0.780 33.413 32.600 0.054 0.000 1.333 106 M HN -0.125 nan 8.290 nan 0.000 0.487 107 V N 1.142 121.243 119.914 0.312 0.000 2.487 107 V HA 0.329 4.449 4.120 0.000 0.000 0.298 107 V C -0.093 176.175 176.094 0.291 0.000 1.028 107 V CA -1.053 61.476 62.300 0.383 0.000 0.860 107 V CB 2.458 34.518 31.823 0.394 0.000 0.991 107 V HN -0.138 nan 8.190 nan 0.000 0.427 108 V N 4.767 124.875 119.914 0.322 0.000 2.470 108 V HA 0.200 4.320 4.120 0.000 0.000 0.276 108 V C 1.001 177.124 176.094 0.047 0.000 1.040 108 V CA 0.157 62.567 62.300 0.183 0.000 1.008 108 V CB 0.975 32.910 31.823 0.186 0.000 0.990 108 V HN 0.956 nan 8.190 nan 0.000 0.477 109 E N 3.186 123.394 120.200 0.013 0.000 2.330 109 E HA 0.238 4.588 4.350 0.000 0.000 0.200 109 E C 0.839 177.393 176.600 -0.078 0.000 0.922 109 E CA 0.638 57.005 56.400 -0.054 0.000 0.935 109 E CB 1.280 30.979 29.700 -0.002 0.000 0.917 109 E HN 0.781 nan 8.360 nan 0.000 0.491 110 G N 0.124 108.905 108.800 -0.031 0.000 2.719 110 G HA2 0.456 4.417 3.960 0.000 0.000 0.298 110 G HA3 0.456 4.417 3.960 0.000 0.000 0.298 110 G C -1.029 173.876 174.900 0.008 0.000 1.411 110 G CA -0.419 44.668 45.100 -0.020 0.000 0.991 110 G HN 0.036 nan 8.290 nan 0.000 0.509 111 c N 0.225 118.833 118.600 0.014 0.000 2.493 111 c HA 1.057 5.627 4.570 0.000 0.000 0.326 111 c C 0.816 174.927 174.090 0.035 0.000 1.200 111 c CA 0.208 56.557 56.329 0.034 0.000 1.739 111 c CB 1.173 43.704 42.510 0.034 0.000 2.300 111 c HN 1.194 nan 8.230 nan 0.000 0.500 112 G N 0.284 109.101 108.800 0.029 0.000 2.645 112 G HA2 0.605 4.565 3.960 0.000 0.000 0.292 112 G HA3 0.605 4.565 3.960 0.000 0.000 0.292 112 G C -1.733 173.170 174.900 0.006 0.000 1.415 112 G CA -0.283 44.820 45.100 0.005 0.000 0.785 112 G HN 0.763 nan 8.290 nan 0.000 0.483 113 c N 0.916 119.509 118.600 -0.011 0.000 2.281 113 c HA 0.863 5.433 4.570 0.000 0.000 0.325 113 c C 0.274 174.375 174.090 0.019 0.000 1.282 113 c CA -0.838 55.492 56.329 0.001 0.000 1.640 113 c CB 0.136 42.637 42.510 -0.015 0.000 2.288 113 c HN 0.596 nan 8.230 nan 0.000 0.507 114 R N 0.000 120.521 120.500 0.036 0.000 2.786 114 R HA 0.000 4.340 4.340 0.000 0.000 0.208 114 R CA 0.000 56.132 56.100 0.053 0.000 0.921 114 R CB 0.000 30.326 30.300 0.043 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535