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 1unr_1_A DATA FIRST_RESID 3 DATA SEQUENCE DVAIVKEGWL HKRGEYIKTW RPRYFLLKND GTFIGYKERP XXXXXREAPL DATA SEQUENCE NNFSVAQcQL MKTERPRPNT FIIRcLQWTT VIERTFHVET PEEREEWTTA DATA SEQUENCE IQTVADGLKK QEEEEMDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.004 54.000 0.007 0.000 0.868 3 D CB 0.000 40.804 40.800 0.007 0.000 0.688 4 V N -0.050 119.871 119.914 0.012 0.000 2.498 4 V HA 0.709 4.868 4.120 0.064 0.000 0.279 4 V C 0.540 176.643 176.094 0.015 0.000 1.048 4 V CA 0.045 62.354 62.300 0.014 0.000 0.967 4 V CB 0.588 32.423 31.823 0.020 0.000 0.988 4 V HN 0.903 nan 8.190 nan 0.000 0.473 5 A N 5.376 128.204 122.820 0.013 0.000 2.380 5 A HA 0.817 5.175 4.320 0.064 0.000 0.315 5 A C -0.516 177.079 177.584 0.018 0.000 1.101 5 A CA -0.821 51.223 52.037 0.012 0.000 0.771 5 A CB 0.856 19.857 19.000 0.003 0.000 1.287 5 A HN 0.752 nan 8.150 nan 0.000 0.436 6 I N 2.132 122.715 120.570 0.021 0.000 2.533 6 I HA 0.068 4.276 4.170 0.064 0.000 0.284 6 I C 0.937 177.057 176.117 0.005 0.000 1.109 6 I CA -0.040 61.278 61.300 0.029 0.000 1.412 6 I CB 1.151 39.174 38.000 0.039 0.000 1.396 6 I HN 0.452 nan 8.210 nan 0.000 0.543 7 V N 5.287 125.201 119.914 0.001 0.000 2.575 7 V HA 0.064 4.223 4.120 0.064 0.000 0.242 7 V C 0.605 176.646 176.094 -0.088 0.000 1.045 7 V CA 1.015 63.291 62.300 -0.040 0.000 1.065 7 V CB -0.224 31.574 31.823 -0.041 0.000 0.717 7 V HN 0.737 nan 8.190 nan 0.000 0.467 8 K N 0.564 120.914 120.400 -0.085 0.000 2.557 8 K HA 0.410 4.769 4.320 0.064 0.000 0.261 8 K C -1.628 174.927 176.600 -0.076 0.000 0.932 8 K CA -0.542 55.616 56.287 -0.216 0.000 0.829 8 K CB 2.109 34.300 32.500 -0.516 0.000 1.358 8 K HN 0.453 nan 8.250 nan 0.000 0.430 9 E N 1.842 121.987 120.200 -0.092 0.000 2.383 9 E HA 0.818 5.206 4.350 0.064 0.000 0.275 9 E C -0.516 176.042 176.600 -0.069 0.000 0.918 9 E CA -1.311 55.098 56.400 0.015 0.000 0.764 9 E CB 2.365 32.095 29.700 0.050 0.000 1.252 9 E HN 0.732 nan 8.360 nan 0.000 0.449 10 G N 0.440 109.063 108.800 -0.295 0.000 2.320 10 G HA2 0.208 4.207 3.960 0.064 0.000 0.297 10 G HA3 0.208 4.207 3.960 0.064 0.000 0.297 10 G C -2.090 172.610 174.900 -0.334 0.000 1.344 10 G CA -1.192 43.761 45.100 -0.245 0.000 0.851 10 G HN 0.418 nan 8.290 nan 0.000 0.567 11 W N 0.001 121.331 121.300 0.050 0.000 2.272 11 W HA 0.684 5.380 4.660 0.060 0.000 0.318 11 W C 0.442 176.965 176.519 0.007 0.000 1.255 11 W CA -0.345 57.041 57.345 0.069 0.000 1.200 11 W CB 1.098 30.627 29.460 0.115 0.000 1.170 11 W HN 0.315 nan 8.180 nan 0.000 0.549 12 L N 3.495 124.853 121.223 0.224 0.000 2.354 12 L HA 0.372 4.751 4.340 0.064 0.000 0.264 12 L C -0.235 176.707 176.870 0.119 0.000 1.008 12 L CA -1.353 53.523 54.840 0.059 0.000 0.819 12 L CB 1.770 43.743 42.059 -0.142 0.000 1.339 12 L HN 0.286 nan 8.230 nan 0.000 0.420 13 H N 2.270 121.546 119.070 0.342 0.000 2.723 13 H HA 0.230 4.823 4.556 0.061 0.000 0.294 13 H C -0.646 174.961 175.328 0.466 0.000 1.079 13 H CA -0.233 56.068 56.048 0.421 0.000 1.411 13 H CB 1.435 31.457 29.762 0.434 0.000 1.439 13 H HN 0.318 nan 8.280 nan 0.000 0.474 14 K N 3.499 124.158 120.400 0.432 0.000 2.206 14 K HA 0.257 4.615 4.320 0.064 0.000 0.264 14 K C -0.103 176.415 176.600 -0.136 0.000 0.967 14 K CA -0.806 55.523 56.287 0.069 0.000 0.844 14 K CB 1.683 34.222 32.500 0.067 0.000 1.099 14 K HN 0.505 nan 8.250 nan 0.000 0.441 15 R N 2.434 122.561 120.500 -0.623 0.000 2.340 15 R HA 0.201 4.579 4.340 0.064 0.000 0.300 15 R C -0.047 175.914 176.300 -0.564 0.000 1.069 15 R CA -0.204 55.291 56.100 -1.009 0.000 0.984 15 R CB 0.814 30.123 30.300 -1.653 0.000 1.003 15 R HN 0.863 nan 8.270 nan 0.000 0.459 16 G N 2.219 110.769 108.800 -0.418 0.000 2.491 16 G HA2 -0.052 3.946 3.960 0.064 0.000 0.238 16 G HA3 -0.052 3.946 3.960 0.064 0.000 0.238 16 G C 0.177 174.933 174.900 -0.240 0.000 1.277 16 G CA -0.403 44.555 45.100 -0.237 0.000 0.851 16 G HN 0.705 nan 8.290 nan 0.000 0.573 17 E N 0.510 120.620 120.200 -0.149 0.000 2.076 17 E HA -0.021 4.368 4.350 0.064 0.000 0.190 17 E C 1.637 178.200 176.600 -0.060 0.000 0.979 17 E CA 0.787 57.112 56.400 -0.125 0.000 0.807 17 E CB -0.234 29.413 29.700 -0.088 0.000 0.761 17 E HN 0.690 nan 8.360 nan 0.000 0.454 18 Y N 0.140 120.371 120.300 -0.115 0.000 2.222 18 Y HA 0.246 4.835 4.550 0.066 0.000 0.290 18 Y C 0.467 176.308 175.900 -0.097 0.000 1.123 18 Y CA 0.525 58.571 58.100 -0.091 0.000 1.120 18 Y CB 0.465 38.885 38.460 -0.067 0.000 1.060 18 Y HN -0.197 nan 8.280 nan 0.000 0.508 19 I N 2.895 123.532 120.570 0.112 0.000 2.291 19 I HA 0.094 4.303 4.170 0.064 0.000 0.292 19 I C 0.266 176.313 176.117 -0.116 0.000 1.064 19 I CA 0.001 61.300 61.300 -0.000 0.000 1.269 19 I CB 1.005 39.047 38.000 0.070 0.000 1.418 19 I HN 0.165 nan 8.210 nan 0.000 0.485 20 K N 4.353 124.643 120.400 -0.184 0.000 2.878 20 K HA 0.022 4.381 4.320 0.064 0.000 0.242 20 K C 0.662 177.060 176.600 -0.336 0.000 0.985 20 K CA -0.008 56.106 56.287 -0.289 0.000 1.168 20 K CB -0.496 31.860 32.500 -0.240 0.000 0.993 20 K HN 0.703 nan 8.250 nan 0.000 0.476 21 T N -2.267 112.150 114.554 -0.228 0.000 2.849 21 T HA 0.229 4.618 4.350 0.064 0.000 0.284 21 T C -0.207 174.337 174.700 -0.259 0.000 1.004 21 T CA -0.764 61.253 62.100 -0.139 0.000 1.021 21 T CB 0.694 69.559 68.868 -0.005 0.000 1.013 21 T HN 0.132 nan 8.240 nan 0.000 0.527 22 W N 1.098 122.387 121.300 -0.018 0.000 2.391 22 W HA 0.613 5.299 4.660 0.043 0.000 0.311 22 W C 0.561 177.126 176.519 0.077 0.000 1.087 22 W CA -0.938 56.415 57.345 0.013 0.000 1.209 22 W CB 1.042 30.482 29.460 -0.034 0.000 1.273 22 W HN 0.342 nan 8.180 nan 0.000 0.482 23 R N 3.351 124.039 120.500 0.314 0.000 2.750 23 R HA 0.445 4.823 4.340 0.064 0.000 0.281 23 R C -2.675 173.847 176.300 0.370 0.000 0.972 23 R CA -2.254 54.017 56.100 0.285 0.000 0.912 23 R CB 1.616 32.026 30.300 0.183 0.000 1.187 23 R HN 0.172 nan 8.270 nan 0.000 0.464 24 P HA 0.254 nan 4.420 nan 0.000 0.276 24 P C -0.677 176.922 177.300 0.498 0.000 1.235 24 P CA -0.310 63.000 63.100 0.351 0.000 0.772 24 P CB 0.899 32.684 31.700 0.141 0.000 0.871 25 R N 2.560 123.425 120.500 0.607 0.000 2.621 25 R HA 0.310 4.689 4.340 0.064 0.000 0.284 25 R C -1.103 175.415 176.300 0.363 0.000 0.998 25 R CA -0.882 55.518 56.100 0.500 0.000 0.895 25 R CB 1.401 31.970 30.300 0.449 0.000 1.195 25 R HN 0.505 nan 8.270 nan 0.000 0.450 26 Y N 2.411 122.559 120.300 -0.253 0.000 2.425 26 Y HA 0.371 4.961 4.550 0.068 0.000 0.347 26 Y C -0.929 174.785 175.900 -0.311 0.000 0.976 26 Y CA -0.309 57.424 58.100 -0.611 0.000 1.190 26 Y CB 0.416 38.223 38.460 -1.088 0.000 1.136 26 Y HN 0.435 nan 8.280 nan 0.000 0.517 27 F N 5.686 125.297 119.950 -0.566 0.000 2.450 27 F HA 0.568 5.141 4.527 0.076 0.000 0.332 27 F C -1.112 174.547 175.800 -0.235 0.000 1.093 27 F CA -0.775 56.955 58.000 -0.451 0.000 1.003 27 F CB 1.356 39.893 39.000 -0.772 0.000 1.151 27 F HN 0.241 nan 8.300 nan 0.000 0.474 28 L N 4.435 125.694 121.223 0.060 0.000 2.356 28 L HA 0.496 4.874 4.340 0.064 0.000 0.277 28 L C -1.071 176.012 176.870 0.354 0.000 0.996 28 L CA -0.555 54.408 54.840 0.205 0.000 0.822 28 L CB 1.628 43.790 42.059 0.172 0.000 1.256 28 L HN 0.402 nan 8.230 nan 0.000 0.413 29 L N 4.177 125.675 121.223 0.457 0.000 2.282 29 L HA 0.563 4.942 4.340 0.064 0.000 0.288 29 L C -0.563 176.411 176.870 0.174 0.000 1.033 29 L CA 0.037 55.120 54.840 0.406 0.000 0.807 29 L CB 0.585 42.840 42.059 0.326 0.000 1.209 29 L HN 0.496 nan 8.230 nan 0.000 0.423 30 K N 2.723 123.200 120.400 0.128 0.000 2.221 30 K HA 0.365 4.724 4.320 0.064 0.000 0.243 30 K C 0.310 176.931 176.600 0.036 0.000 0.968 30 K CA -0.580 55.748 56.287 0.069 0.000 0.846 30 K CB 1.254 33.793 32.500 0.065 0.000 1.141 30 K HN 0.659 nan 8.250 nan 0.000 0.434 31 N N 0.380 119.091 118.700 0.019 0.000 2.461 31 N HA -0.132 4.646 4.740 0.064 0.000 0.188 31 N C 0.413 175.926 175.510 0.006 0.000 1.134 31 N CA 0.542 53.594 53.050 0.003 0.000 0.878 31 N CB -0.069 38.415 38.487 -0.005 0.000 0.972 31 N HN 0.559 nan 8.380 nan 0.000 0.456 32 D N -1.365 119.045 120.400 0.016 0.000 2.340 32 D HA 0.152 4.830 4.640 0.064 0.000 0.220 32 D C 1.231 177.543 176.300 0.021 0.000 1.039 32 D CA 0.400 54.410 54.000 0.017 0.000 0.866 32 D CB -0.427 40.386 40.800 0.023 0.000 0.913 32 D HN 0.304 nan 8.370 nan 0.000 0.523 33 G N -0.415 108.396 108.800 0.019 0.000 2.194 33 G HA2 -0.253 3.746 3.960 0.064 0.000 0.236 33 G HA3 -0.253 3.746 3.960 0.064 0.000 0.236 33 G C 0.419 175.341 174.900 0.037 0.000 0.987 33 G CA 0.133 45.244 45.100 0.018 0.000 0.635 33 G HN 0.425 nan 8.290 nan 0.000 0.520 34 T N 1.392 115.977 114.554 0.051 0.000 2.908 34 T HA 0.401 4.789 4.350 0.064 0.000 0.301 34 T C -0.716 174.057 174.700 0.122 0.000 1.019 34 T CA 0.699 62.836 62.100 0.060 0.000 1.152 34 T CB 0.834 69.734 68.868 0.053 0.000 0.966 34 T HN 0.442 nan 8.240 nan 0.000 0.540 35 F N 4.669 124.499 119.950 -0.201 0.000 2.496 35 F HA 0.640 5.205 4.527 0.064 0.000 0.341 35 F C -0.726 174.930 175.800 -0.240 0.000 1.134 35 F CA -1.914 55.941 58.000 -0.243 0.000 0.968 35 F CB 0.716 39.415 39.000 -0.502 0.000 1.205 35 F HN 0.453 nan 8.300 nan 0.000 0.436 36 I N 4.293 124.698 120.570 -0.275 0.000 2.498 36 I HA 0.762 4.970 4.170 0.064 0.000 0.290 36 I C -0.570 174.980 176.117 -0.946 0.000 1.032 36 I CA -0.414 60.600 61.300 -0.477 0.000 1.073 36 I CB 1.756 39.583 38.000 -0.288 0.000 1.251 36 I HN 0.666 nan 8.210 nan 0.000 0.426 37 G N 5.783 113.759 108.800 -1.374 0.000 2.566 37 G HA2 0.613 4.611 3.960 0.064 0.000 0.311 37 G HA3 0.613 4.611 3.960 0.064 0.000 0.311 37 G C -2.005 172.295 174.900 -1.000 0.000 1.322 37 G CA -0.275 43.719 45.100 -1.844 0.000 0.969 37 G HN 0.474 nan 8.290 nan 0.000 0.490 38 Y N 0.249 120.276 120.300 -0.455 0.000 2.524 38 Y HA 0.427 5.016 4.550 0.065 0.000 0.344 38 Y C 1.461 177.320 175.900 -0.068 0.000 1.012 38 Y CA -0.978 57.002 58.100 -0.199 0.000 1.068 38 Y CB 2.908 41.275 38.460 -0.155 0.000 1.249 38 Y HN 0.570 nan 8.280 nan 0.000 0.468 39 K N 0.212 120.715 120.400 0.172 0.000 2.147 39 K HA -0.071 4.287 4.320 0.064 0.000 0.205 39 K C 0.109 176.892 176.600 0.305 0.000 1.049 39 K CA 1.400 57.815 56.287 0.213 0.000 0.936 39 K CB 0.341 32.933 32.500 0.154 0.000 0.722 39 K HN 0.576 nan 8.250 nan 0.000 0.446 40 E N 0.162 120.483 120.200 0.201 0.000 2.369 40 E HA 0.154 4.542 4.350 0.064 0.000 0.270 40 E C -1.340 175.179 176.600 -0.135 0.000 0.909 40 E CA -0.865 55.635 56.400 0.168 0.000 0.775 40 E CB 1.846 31.615 29.700 0.116 0.000 1.270 40 E HN 0.059 nan 8.360 nan 0.000 0.445 41 R N 2.950 123.256 120.500 -0.324 0.000 2.488 41 R HA 0.041 4.420 4.340 0.064 0.000 0.317 41 R C -1.653 174.331 176.300 -0.528 0.000 0.941 41 R CA -0.672 54.953 56.100 -0.793 0.000 1.076 41 R CB 0.078 29.911 30.300 -0.778 0.000 0.917 41 R HN 0.240 nan 8.270 nan 0.000 0.407 49 E N 0.071 120.294 120.200 0.038 0.000 7.504 49 E HA -0.081 4.307 4.350 0.064 0.000 0.337 49 E C -0.885 175.802 176.600 0.145 0.000 0.701 49 E CA 0.790 57.233 56.400 0.071 0.000 1.302 49 E CB -0.729 29.009 29.700 0.062 0.000 0.927 49 E HN 0.467 nan 8.360 nan 0.000 0.263 50 A N 5.512 128.387 122.820 0.092 0.000 2.561 50 A HA 0.376 4.734 4.320 0.064 0.000 0.234 50 A C -1.551 176.049 177.584 0.026 0.000 1.055 50 A CA -0.133 51.939 52.037 0.058 0.000 0.756 50 A CB -0.090 18.919 19.000 0.015 0.000 0.986 50 A HN 0.344 nan 8.150 nan 0.000 0.505 51 P HA 0.142 nan 4.420 nan 0.000 0.274 51 P C 0.233 177.370 177.300 -0.271 0.000 1.237 51 P CA -0.435 62.344 63.100 -0.535 0.000 0.793 51 P CB 0.690 31.890 31.700 -0.833 0.000 0.977 52 L N 1.227 122.290 121.223 -0.265 0.000 2.270 52 L HA 0.124 4.502 4.340 0.064 0.000 0.210 52 L C 0.622 177.433 176.870 -0.099 0.000 1.104 52 L CA 1.231 55.996 54.840 -0.125 0.000 0.804 52 L CB -1.568 40.452 42.059 -0.064 0.000 0.937 52 L HN 0.471 nan 8.230 nan 0.000 0.450 53 N N -0.542 118.046 118.700 -0.186 0.000 2.225 53 N HA 0.470 5.248 4.740 0.064 0.000 0.298 53 N C -0.865 174.600 175.510 -0.076 0.000 1.076 53 N CA -0.515 52.533 53.050 -0.003 0.000 0.792 53 N CB 1.459 40.078 38.487 0.221 0.000 1.498 53 N HN -0.137 nan 8.380 nan 0.000 0.474 54 N N 1.777 120.561 118.700 0.139 0.000 2.812 54 N HA 0.326 5.104 4.740 0.064 0.000 0.262 54 N C -2.149 173.509 175.510 0.245 0.000 1.241 54 N CA -0.603 52.475 53.050 0.047 0.000 0.854 54 N CB 0.338 38.813 38.487 -0.021 0.000 1.506 54 N HN 0.513 nan 8.380 nan 0.000 0.576 55 F N 0.148 120.189 119.950 0.152 0.000 2.654 55 F HA 0.642 5.207 4.527 0.063 0.000 0.308 55 F C -0.275 175.645 175.800 0.199 0.000 1.108 55 F CA -1.070 57.029 58.000 0.166 0.000 0.957 55 F CB 1.095 40.202 39.000 0.178 0.000 1.309 55 F HN 0.113 nan 8.300 nan 0.000 0.446 56 S N 0.771 116.638 115.700 0.280 0.000 2.545 56 S HA 0.419 4.927 4.470 0.064 0.000 0.275 56 S C 0.734 175.481 174.600 0.245 0.000 1.299 56 S CA -0.101 58.204 58.200 0.175 0.000 1.048 56 S CB 1.254 64.536 63.200 0.137 0.000 0.938 56 S HN 1.327 nan 8.310 nan 0.000 0.496 57 V N 2.992 122.982 119.914 0.127 0.000 3.649 57 V HA 0.486 4.644 4.120 0.064 0.000 0.275 57 V C 0.970 177.103 176.094 0.065 0.000 1.281 57 V CA 0.212 62.580 62.300 0.114 0.000 1.143 57 V CB -1.381 30.429 31.823 -0.022 0.000 0.892 57 V HN 0.931 nan 8.190 nan 0.000 0.441 58 A N 1.206 124.057 122.820 0.051 0.000 2.591 58 A HA 0.169 4.528 4.320 0.064 0.000 0.244 58 A C 1.130 178.727 177.584 0.021 0.000 1.031 58 A CA 1.123 53.176 52.037 0.026 0.000 0.767 58 A CB -0.571 18.444 19.000 0.024 0.000 0.942 58 A HN 0.908 nan 8.150 nan 0.000 0.514 59 Q N -0.865 118.936 119.800 0.002 0.000 2.452 59 Q HA -0.229 4.149 4.340 0.064 0.000 0.248 59 Q C -0.004 175.997 176.000 0.002 0.000 0.874 59 Q CA 0.943 56.739 55.803 -0.012 0.000 1.208 59 Q CB -2.871 25.846 28.738 -0.034 0.000 1.569 59 Q HN 0.810 nan 8.270 nan 0.000 0.579 60 c N 0.435 119.050 118.600 0.025 0.000 2.325 60 c HA 0.573 5.182 4.570 0.064 0.000 0.370 60 c C 0.665 174.774 174.090 0.030 0.000 1.217 60 c CA -0.620 55.733 56.329 0.041 0.000 2.254 60 c CB 1.411 43.974 42.510 0.089 0.000 2.282 60 c HN 0.452 nan 8.230 nan 0.000 0.564 61 Q N 0.559 120.383 119.800 0.039 0.000 2.309 61 Q HA 0.688 5.067 4.340 0.064 0.000 0.264 61 Q C -1.719 174.319 176.000 0.063 0.000 1.008 61 Q CA -0.438 55.387 55.803 0.037 0.000 0.853 61 Q CB 1.070 29.823 28.738 0.027 0.000 1.314 61 Q HN 0.699 nan 8.270 nan 0.000 0.448 62 L N 4.003 125.263 121.223 0.061 0.000 2.309 62 L HA 0.542 4.921 4.340 0.064 0.000 0.282 62 L C -0.339 176.588 176.870 0.095 0.000 1.036 62 L CA -0.416 54.482 54.840 0.097 0.000 0.806 62 L CB 1.500 43.599 42.059 0.067 0.000 1.220 62 L HN 0.633 nan 8.230 nan 0.000 0.429 63 M N 2.948 122.629 119.600 0.134 0.000 2.535 63 M HA 0.502 5.020 4.480 0.064 0.000 0.314 63 M C -1.013 175.386 176.300 0.166 0.000 1.153 63 M CA -0.789 54.581 55.300 0.117 0.000 0.924 63 M CB 2.658 35.313 32.600 0.092 0.000 1.710 63 M HN 0.406 nan 8.290 nan 0.000 0.451 64 K N 0.818 121.297 120.400 0.133 0.000 2.259 64 K HA 0.738 5.096 4.320 0.064 0.000 0.252 64 K C -0.769 175.904 176.600 0.121 0.000 0.936 64 K CA -0.584 55.796 56.287 0.154 0.000 0.810 64 K CB 2.502 35.074 32.500 0.121 0.000 1.143 64 K HN 0.654 nan 8.250 nan 0.000 0.427 65 T N 0.268 114.903 114.554 0.135 0.000 2.843 65 T HA 0.235 4.623 4.350 0.064 0.000 0.302 65 T C -0.693 174.070 174.700 0.105 0.000 1.232 65 T CA -0.522 61.640 62.100 0.103 0.000 1.009 65 T CB 1.299 70.224 68.868 0.095 0.000 1.254 65 T HN 0.523 nan 8.240 nan 0.000 0.504 66 E N 1.223 121.469 120.200 0.076 0.000 2.562 66 E HA 0.268 4.656 4.350 0.064 0.000 0.214 66 E C -0.040 176.585 176.600 0.043 0.000 0.979 66 E CA -0.079 56.359 56.400 0.063 0.000 1.002 66 E CB 0.681 30.410 29.700 0.048 0.000 1.048 66 E HN 0.306 nan 8.360 nan 0.000 0.488 67 R N 0.993 121.523 120.500 0.049 0.000 2.686 67 R HA 0.316 4.695 4.340 0.064 0.000 0.283 67 R C -1.870 174.469 176.300 0.065 0.000 0.978 67 R CA -1.581 54.541 56.100 0.036 0.000 0.897 67 R CB 1.204 31.521 30.300 0.027 0.000 1.192 67 R HN -0.165 nan 8.270 nan 0.000 0.457 68 P HA 0.034 nan 4.420 nan 0.000 0.233 68 P C -0.354 176.910 177.300 -0.060 0.000 1.167 68 P CA 0.580 63.692 63.100 0.020 0.000 0.770 68 P CB 0.701 32.430 31.700 0.049 0.000 0.837 69 R N 0.647 121.083 120.500 -0.107 0.000 2.445 69 R HA 0.468 4.846 4.340 0.064 0.000 0.308 69 R C -2.645 173.620 176.300 -0.058 0.000 0.961 69 R CA -2.449 53.495 56.100 -0.261 0.000 0.862 69 R CB 0.930 30.762 30.300 -0.780 0.000 1.144 69 R HN -0.019 nan 8.270 nan 0.000 0.447 70 P HA -0.027 nan 4.420 nan 0.000 0.270 70 P C -0.627 176.782 177.300 0.181 0.000 1.223 70 P CA -0.108 63.041 63.100 0.082 0.000 0.785 70 P CB 0.411 32.150 31.700 0.065 0.000 0.923 71 N N -2.091 116.697 118.700 0.147 0.000 2.754 71 N HA -0.118 4.661 4.740 0.064 0.000 0.248 71 N C -0.707 174.941 175.510 0.230 0.000 1.093 71 N CA 1.008 54.148 53.050 0.150 0.000 0.699 71 N CB -2.232 36.289 38.487 0.056 0.000 1.016 71 N HN 0.380 nan 8.380 nan 0.000 0.552 72 T N 1.133 115.839 114.554 0.253 0.000 2.882 72 T HA 0.627 5.016 4.350 0.064 0.000 0.287 72 T C 0.245 175.149 174.700 0.339 0.000 0.992 72 T CA -0.447 61.818 62.100 0.275 0.000 1.076 72 T CB 0.735 69.743 68.868 0.233 0.000 0.961 72 T HN 0.274 nan 8.240 nan 0.000 0.490 73 F N 0.810 120.891 119.950 0.217 0.000 2.588 73 F HA 0.862 5.409 4.527 0.033 0.000 0.314 73 F C -1.306 174.636 175.800 0.236 0.000 1.069 73 F CA -1.573 56.539 58.000 0.186 0.000 0.931 73 F CB 1.051 40.139 39.000 0.148 0.000 1.260 73 F HN 0.320 nan 8.300 nan 0.000 0.465 74 I N 3.505 124.251 120.570 0.293 0.000 2.498 74 I HA 0.408 4.616 4.170 0.064 0.000 0.290 74 I C -0.821 175.444 176.117 0.246 0.000 1.032 74 I CA -0.781 60.624 61.300 0.174 0.000 1.073 74 I CB 2.222 40.271 38.000 0.083 0.000 1.251 74 I HN 0.565 nan 8.210 nan 0.000 0.426 75 I N 5.918 126.641 120.570 0.254 0.000 2.315 75 I HA 0.422 4.630 4.170 0.064 0.000 0.291 75 I C 0.069 176.246 176.117 0.100 0.000 1.006 75 I CA -0.414 61.021 61.300 0.226 0.000 1.265 75 I CB 1.032 39.249 38.000 0.362 0.000 1.387 75 I HN 0.511 nan 8.210 nan 0.000 0.475 76 R N 5.929 126.474 120.500 0.073 0.000 2.437 76 R HA 0.648 5.026 4.340 0.064 0.000 0.310 76 R C -1.676 174.640 176.300 0.026 0.000 0.955 76 R CA -0.351 55.764 56.100 0.025 0.000 0.851 76 R CB 1.403 31.716 30.300 0.021 0.000 1.161 76 R HN 0.711 nan 8.270 nan 0.000 0.446 77 c N 5.654 124.258 118.600 0.006 0.000 2.364 77 c HA 0.379 4.988 4.570 0.064 0.000 0.324 77 c C -0.513 173.572 174.090 -0.009 0.000 1.234 77 c CA -1.116 55.220 56.329 0.012 0.000 1.417 77 c CB 0.996 43.529 42.510 0.038 0.000 2.101 77 c HN 0.648 nan 8.230 nan 0.000 0.466 78 L N 4.460 125.669 121.223 -0.023 0.000 2.257 78 L HA 0.476 4.854 4.340 0.064 0.000 0.290 78 L C -0.689 176.134 176.870 -0.079 0.000 1.044 78 L CA 0.643 55.462 54.840 -0.035 0.000 0.810 78 L CB 0.894 42.931 42.059 -0.037 0.000 1.193 78 L HN 0.853 nan 8.230 nan 0.000 0.425 79 Q N 5.619 125.385 119.800 -0.058 0.000 2.589 79 Q HA 0.232 4.611 4.340 0.064 0.000 0.245 79 Q C -1.039 174.979 176.000 0.030 0.000 0.931 79 Q CA -0.473 55.251 55.803 -0.131 0.000 0.730 79 Q CB 1.214 29.955 28.738 0.006 0.000 1.315 79 Q HN 0.844 nan 8.270 nan 0.000 0.469 80 W N -0.074 121.231 121.300 0.007 0.000 2.047 80 W HA -0.400 4.300 4.660 0.066 0.000 0.284 80 W C 1.320 177.840 176.519 0.002 0.000 1.877 80 W CA 1.702 59.050 57.345 0.005 0.000 2.106 80 W CB -1.358 28.105 29.460 0.006 0.000 0.949 80 W HN 0.493 nan 8.180 nan 0.000 0.445 81 T N -0.651 114.071 114.554 0.279 0.000 3.001 81 T HA 0.139 4.527 4.350 0.064 0.000 0.251 81 T C 0.388 175.144 174.700 0.094 0.000 1.040 81 T CA 0.928 63.111 62.100 0.138 0.000 0.985 81 T CB -0.024 68.906 68.868 0.104 0.000 1.011 81 T HN 0.406 nan 8.240 nan 0.000 0.509 82 T N 0.661 115.288 114.554 0.121 0.000 2.767 82 T HA 0.620 5.008 4.350 0.064 0.000 0.288 82 T C -0.259 174.467 174.700 0.043 0.000 0.963 82 T CA -0.686 61.458 62.100 0.072 0.000 1.019 82 T CB 1.561 70.476 68.868 0.078 0.000 0.923 82 T HN -0.020 nan 8.240 nan 0.000 0.468 83 V N 5.154 125.079 119.914 0.018 0.000 2.432 83 V HA 0.473 4.631 4.120 0.064 0.000 0.275 83 V C -0.625 175.459 176.094 -0.016 0.000 1.043 83 V CA -0.967 61.333 62.300 -0.000 0.000 0.925 83 V CB 0.277 32.096 31.823 -0.007 0.000 0.985 83 V HN 0.843 nan 8.190 nan 0.000 0.466 84 I N 6.762 127.314 120.570 -0.031 0.000 2.365 84 I HA 0.458 4.666 4.170 0.064 0.000 0.291 84 I C 0.386 176.445 176.117 -0.096 0.000 1.004 84 I CA 0.002 61.259 61.300 -0.072 0.000 1.311 84 I CB 1.271 39.220 38.000 -0.084 0.000 1.401 84 I HN 0.655 nan 8.210 nan 0.000 0.491 85 E N 6.415 126.539 120.200 -0.126 0.000 2.248 85 E HA 0.560 4.949 4.350 0.064 0.000 0.267 85 E C -0.817 175.653 176.600 -0.217 0.000 0.877 85 E CA -1.029 55.293 56.400 -0.130 0.000 0.759 85 E CB 2.251 31.892 29.700 -0.099 0.000 1.182 85 E HN 0.256 nan 8.360 nan 0.000 0.418 86 R N 1.601 121.971 120.500 -0.217 0.000 2.476 86 R HA 0.431 4.810 4.340 0.064 0.000 0.305 86 R C -0.964 175.081 176.300 -0.426 0.000 0.965 86 R CA -0.593 55.298 56.100 -0.348 0.000 0.867 86 R CB 1.995 32.109 30.300 -0.311 0.000 1.176 86 R HN 0.419 nan 8.270 nan 0.000 0.447 87 T N 3.816 117.925 114.554 -0.742 0.000 2.807 87 T HA 0.667 5.055 4.350 0.064 0.000 0.279 87 T C -0.653 173.515 174.700 -0.887 0.000 0.993 87 T CA -0.277 61.467 62.100 -0.595 0.000 0.970 87 T CB 0.661 69.295 68.868 -0.390 0.000 0.950 87 T HN 0.252 nan 8.240 nan 0.000 0.441 88 F N 1.262 121.040 119.950 -0.286 0.000 2.576 88 F HA 0.563 5.120 4.527 0.048 0.000 0.313 88 F C 0.024 175.779 175.800 -0.075 0.000 1.078 88 F CA -1.077 56.718 58.000 -0.342 0.000 0.921 88 F CB 1.953 40.253 39.000 -1.167 0.000 1.232 88 F HN 0.610 nan 8.300 nan 0.000 0.459 89 H N 1.275 120.492 119.070 0.245 0.000 2.717 89 H HA 0.812 5.402 4.556 0.057 0.000 0.366 89 H C -1.645 173.838 175.328 0.259 0.000 1.132 89 H CA -0.809 55.319 56.048 0.134 0.000 1.180 89 H CB 1.821 31.435 29.762 -0.247 0.000 1.678 89 H HN 0.524 nan 8.280 nan 0.000 0.537 90 V N 1.438 121.097 119.914 -0.425 0.000 3.141 90 V HA 0.431 4.589 4.120 0.064 0.000 0.312 90 V C 0.707 176.516 176.094 -0.474 0.000 1.157 90 V CA -0.804 61.356 62.300 -0.233 0.000 1.041 90 V CB 2.174 34.067 31.823 0.117 0.000 1.071 90 V HN 0.940 nan 8.190 nan 0.000 0.441 91 E N 0.564 120.694 120.200 -0.117 0.000 2.299 91 E HA 0.091 4.479 4.350 0.064 0.000 0.193 91 E C 0.529 177.124 176.600 -0.008 0.000 0.998 91 E CA 1.351 57.724 56.400 -0.045 0.000 0.851 91 E CB 0.390 30.129 29.700 0.066 0.000 0.795 91 E HN 0.975 nan 8.360 nan 0.000 0.492 92 T N -3.091 111.469 114.554 0.010 0.000 2.896 92 T HA 0.263 4.651 4.350 0.064 0.000 0.297 92 T C -2.432 172.292 174.700 0.041 0.000 1.108 92 T CA -1.851 60.268 62.100 0.031 0.000 1.004 92 T CB 2.195 71.085 68.868 0.037 0.000 1.159 92 T HN -0.317 nan 8.240 nan 0.000 0.499 93 P HA 0.013 nan 4.420 nan 0.000 0.221 93 P C 0.924 178.244 177.300 0.034 0.000 1.150 93 P CA 0.996 64.123 63.100 0.044 0.000 0.800 93 P CB 0.217 31.939 31.700 0.037 0.000 0.787 94 E N 0.602 120.817 120.200 0.025 0.000 2.051 94 E HA -0.169 4.220 4.350 0.064 0.000 0.192 94 E C 2.100 178.709 176.600 0.014 0.000 0.991 94 E CA 1.199 57.605 56.400 0.011 0.000 0.799 94 E CB -0.719 28.985 29.700 0.008 0.000 0.748 94 E HN 0.398 nan 8.360 nan 0.000 0.449 95 E N 0.292 120.516 120.200 0.040 0.000 2.058 95 E HA -0.242 4.147 4.350 0.064 0.000 0.194 95 E C 2.214 178.901 176.600 0.145 0.000 0.997 95 E CA 1.122 57.576 56.400 0.091 0.000 0.801 95 E CB -0.118 29.667 29.700 0.141 0.000 0.746 95 E HN 0.096 nan 8.360 nan 0.000 0.450 96 R N 1.062 121.633 120.500 0.120 0.000 2.081 96 R HA -0.209 4.170 4.340 0.064 0.000 0.235 96 R C 2.206 178.480 176.300 -0.043 0.000 1.131 96 R CA 1.766 57.921 56.100 0.092 0.000 0.960 96 R CB -0.054 30.325 30.300 0.132 0.000 0.856 96 R HN 0.004 nan 8.270 nan 0.000 0.436 97 E N 0.695 120.877 120.200 -0.030 0.000 2.110 97 E HA -0.203 4.185 4.350 0.064 0.000 0.193 97 E C 1.548 178.083 176.600 -0.108 0.000 0.988 97 E CA 1.836 58.195 56.400 -0.068 0.000 0.804 97 E CB 0.053 29.728 29.700 -0.043 0.000 0.745 97 E HN 0.476 nan 8.360 nan 0.000 0.458 98 E N -0.851 119.280 120.200 -0.115 0.000 2.058 98 E HA -0.203 4.186 4.350 0.064 0.000 0.194 98 E C 1.837 178.262 176.600 -0.292 0.000 0.997 98 E CA 1.415 57.686 56.400 -0.214 0.000 0.801 98 E CB -0.308 29.226 29.700 -0.277 0.000 0.746 98 E HN 0.439 nan 8.360 nan 0.000 0.450 99 W N 0.669 121.805 121.300 -0.273 0.000 2.407 99 W HA -0.151 4.546 4.660 0.062 0.000 0.305 99 W C 2.914 179.125 176.519 -0.514 0.000 1.196 99 W CA 1.711 58.812 57.345 -0.406 0.000 1.311 99 W CB -0.435 28.687 29.460 -0.564 0.000 1.135 99 W HN 0.152 nan 8.180 nan 0.000 0.514 100 T N -3.757 110.597 114.554 -0.334 0.000 2.821 100 T HA -0.150 4.239 4.350 0.064 0.000 0.267 100 T C 1.565 176.164 174.700 -0.169 0.000 1.046 100 T CA 1.777 63.697 62.100 -0.300 0.000 1.139 100 T CB -0.979 67.739 68.868 -0.250 0.000 0.871 100 T HN -0.053 nan 8.240 nan 0.000 0.454 101 T N 2.145 116.610 114.554 -0.148 0.000 2.746 101 T HA 0.074 4.462 4.350 0.064 0.000 0.267 101 T C 2.470 177.095 174.700 -0.125 0.000 1.039 101 T CA 1.342 63.371 62.100 -0.118 0.000 1.142 101 T CB -0.831 67.971 68.868 -0.111 0.000 0.866 101 T HN 0.607 nan 8.240 nan 0.000 0.444 102 A N 1.068 123.793 122.820 -0.158 0.000 1.877 102 A HA -0.034 4.324 4.320 0.064 0.000 0.216 102 A C 2.278 179.786 177.584 -0.128 0.000 1.186 102 A CA 1.339 53.282 52.037 -0.155 0.000 0.620 102 A CB -0.787 18.079 19.000 -0.224 0.000 0.822 102 A HN 0.520 nan 8.150 nan 0.000 0.443 103 I N -0.961 119.525 120.570 -0.139 0.000 2.179 103 I HA -0.266 3.942 4.170 0.064 0.000 0.242 103 I C 2.745 178.796 176.117 -0.110 0.000 1.088 103 I CA 1.741 62.945 61.300 -0.161 0.000 1.357 103 I CB -0.281 37.588 38.000 -0.218 0.000 1.051 103 I HN 0.374 nan 8.210 nan 0.000 0.409 104 Q N 0.675 120.419 119.800 -0.093 0.000 2.124 104 Q HA -0.174 4.204 4.340 0.064 0.000 0.202 104 Q C 2.124 178.089 176.000 -0.058 0.000 0.977 104 Q CA 2.263 58.028 55.803 -0.064 0.000 0.850 104 Q CB -0.403 28.300 28.738 -0.057 0.000 0.901 104 Q HN 0.387 nan 8.270 nan 0.000 0.429 105 T N -0.508 114.006 114.554 -0.067 0.000 2.746 105 T HA -0.095 4.293 4.350 0.064 0.000 0.267 105 T C 1.728 176.398 174.700 -0.050 0.000 1.039 105 T CA 1.336 63.402 62.100 -0.057 0.000 1.142 105 T CB -0.278 68.551 68.868 -0.064 0.000 0.866 105 T HN 0.101 nan 8.240 nan 0.000 0.444 106 V N 1.655 121.535 119.914 -0.058 0.000 2.295 106 V HA -0.152 4.007 4.120 0.064 0.000 0.246 106 V C 2.877 178.949 176.094 -0.037 0.000 1.049 106 V CA 1.688 63.960 62.300 -0.047 0.000 1.024 106 V CB -1.174 30.616 31.823 -0.055 0.000 0.648 106 V HN 0.517 nan 8.190 nan 0.000 0.447 107 A N -0.093 122.702 122.820 -0.042 0.000 1.902 107 A HA -0.257 4.101 4.320 0.064 0.000 0.217 107 A C 1.962 179.531 177.584 -0.025 0.000 1.181 107 A CA 2.105 54.126 52.037 -0.028 0.000 0.623 107 A CB -0.615 18.370 19.000 -0.025 0.000 0.818 107 A HN 0.543 nan 8.150 nan 0.000 0.443 108 D N -0.387 119.996 120.400 -0.029 0.000 2.144 108 D HA -0.039 4.639 4.640 0.064 0.000 0.200 108 D C 2.082 178.368 176.300 -0.023 0.000 0.978 108 D CA 1.310 55.295 54.000 -0.025 0.000 0.833 108 D CB -0.689 40.095 40.800 -0.027 0.000 0.961 108 D HN 0.423 nan 8.370 nan 0.000 0.470 109 G N 0.716 109.501 108.800 -0.024 0.000 2.418 109 G HA2 -0.203 3.795 3.960 0.064 0.000 0.217 109 G HA3 -0.203 3.795 3.960 0.064 0.000 0.217 109 G C 1.717 176.607 174.900 -0.016 0.000 1.158 109 G CA 0.355 45.443 45.100 -0.020 0.000 0.771 109 G HN 0.264 nan 8.290 nan 0.000 0.545 110 L N -0.049 121.165 121.223 -0.016 0.000 2.156 110 L HA 0.051 4.430 4.340 0.064 0.000 0.208 110 L C 2.745 179.605 176.870 -0.017 0.000 1.095 110 L CA 1.229 56.061 54.840 -0.013 0.000 0.770 110 L CB -0.266 41.788 42.059 -0.009 0.000 0.914 110 L HN 0.206 nan 8.230 nan 0.000 0.439 111 K N 0.536 120.924 120.400 -0.020 0.000 2.097 111 K HA -0.212 4.147 4.320 0.064 0.000 0.205 111 K C 2.349 178.933 176.600 -0.026 0.000 1.050 111 K CA 1.095 57.366 56.287 -0.025 0.000 0.938 111 K CB 0.039 32.524 32.500 -0.025 0.000 0.718 111 K HN 0.009 nan 8.250 nan 0.000 0.442 112 K N 1.405 121.792 120.400 -0.022 0.000 2.032 112 K HA -0.253 4.105 4.320 0.064 0.000 0.209 112 K C 2.063 178.652 176.600 -0.019 0.000 1.048 112 K CA 1.900 58.175 56.287 -0.020 0.000 0.927 112 K CB -0.207 32.284 32.500 -0.015 0.000 0.712 112 K HN 0.365 nan 8.250 nan 0.000 0.441 113 Q N 0.698 120.489 119.800 -0.016 0.000 2.096 113 Q HA -0.222 4.157 4.340 0.064 0.000 0.204 113 Q C 2.043 178.033 176.000 -0.018 0.000 0.982 113 Q CA 2.098 57.893 55.803 -0.013 0.000 0.850 113 Q CB -0.111 28.621 28.738 -0.009 0.000 0.901 113 Q HN 0.483 nan 8.270 nan 0.000 0.422 114 E N 0.153 120.339 120.200 -0.024 0.000 2.051 114 E HA -0.240 4.148 4.350 0.064 0.000 0.192 114 E C 1.720 178.294 176.600 -0.043 0.000 0.991 114 E CA 1.510 57.891 56.400 -0.032 0.000 0.799 114 E CB 0.006 29.684 29.700 -0.036 0.000 0.748 114 E HN 0.471 nan 8.360 nan 0.000 0.449 115 E N 0.296 120.468 120.200 -0.048 0.000 2.110 115 E HA -0.195 4.193 4.350 0.064 0.000 0.193 115 E C 1.969 178.533 176.600 -0.059 0.000 0.988 115 E CA 1.236 57.597 56.400 -0.066 0.000 0.804 115 E CB -0.013 29.651 29.700 -0.060 0.000 0.745 115 E HN 0.381 nan 8.360 nan 0.000 0.458 116 E N 0.333 120.514 120.200 -0.032 0.000 2.338 116 E HA -0.176 4.213 4.350 0.064 0.000 0.197 116 E C 1.570 178.162 176.600 -0.013 0.000 1.007 116 E CA 0.773 57.164 56.400 -0.015 0.000 0.849 116 E CB 0.092 29.790 29.700 -0.004 0.000 0.774 116 E HN 0.325 nan 8.360 nan 0.000 0.506 117 E N -0.433 119.753 120.200 -0.024 0.000 2.201 117 E HA 0.035 4.423 4.350 0.064 0.000 0.193 117 E C 1.969 178.551 176.600 -0.029 0.000 0.957 117 E CA 0.417 56.807 56.400 -0.017 0.000 0.858 117 E CB 0.270 29.961 29.700 -0.015 0.000 0.816 117 E HN 0.161 nan 8.360 nan 0.000 0.475 118 M N 0.764 120.330 119.600 -0.056 0.000 2.325 118 M HA 0.069 4.588 4.480 0.064 0.000 0.265 118 M C 0.026 176.254 176.300 -0.119 0.000 1.094 118 M CA 0.654 55.910 55.300 -0.074 0.000 1.161 118 M CB -0.425 32.124 32.600 -0.085 0.000 1.358 118 M HN -0.127 nan 8.290 nan 0.000 0.446 119 D N 1.339 121.626 120.400 -0.187 0.000 2.417 119 D HA 0.330 5.009 4.640 0.064 0.000 0.250 119 D C 0.087 176.237 176.300 -0.250 0.000 1.166 119 D CA 0.258 54.010 54.000 -0.414 0.000 0.881 119 D CB 0.102 40.605 40.800 -0.495 0.000 1.164 119 D HN 0.062 nan 8.370 nan 0.000 0.467 120 F N 0.000 119.949 119.950 -0.001 0.000 2.286 120 F HA 0.000 4.566 4.527 0.066 0.000 0.279 120 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 120 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 120 F HN 0.000 nan 8.300 nan 0.000 0.574