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 2ejq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYEAFVELVE RLWEEVPEDF KRGLQGVHVF PEAKPEPGLE GVWRLGEYLD DATA SEQUENCE PGPPSAFGGF EDLGRHIALY YGSFLEVAGE GFDWEAEVWE TMLHELRHHL DATA SEQUENCE ESLAGRD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.561 174.700 -0.232 0.000 1.109 2 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 2 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 3 Y N 1.397 121.433 120.300 -0.441 0.000 2.224 3 Y HA 0.013 4.588 4.550 0.041 0.000 0.289 3 Y C 2.095 177.768 175.900 -0.378 0.000 1.146 3 Y CA 2.207 59.853 58.100 -0.757 0.000 1.182 3 Y CB -0.250 37.905 38.460 -0.508 0.000 0.983 3 Y HN 0.813 nan 8.280 nan 0.000 0.524 4 E N 0.344 120.400 120.200 -0.240 0.000 2.077 4 E HA -0.155 4.220 4.350 0.041 0.000 0.193 4 E C 2.389 178.825 176.600 -0.273 0.000 0.989 4 E CA 1.464 57.722 56.400 -0.238 0.000 0.800 4 E CB -0.711 28.925 29.700 -0.106 0.000 0.746 4 E HN 0.513 nan 8.360 nan 0.000 0.452 5 A N 0.103 122.782 122.820 -0.234 0.000 1.969 5 A HA -0.135 4.210 4.320 0.041 0.000 0.218 5 A C 2.056 179.481 177.584 -0.265 0.000 1.169 5 A CA 1.057 52.963 52.037 -0.219 0.000 0.635 5 A CB -0.698 18.186 19.000 -0.195 0.000 0.810 5 A HN 0.309 nan 8.150 nan 0.000 0.445 6 F N 0.654 120.299 119.950 -0.508 0.000 2.113 6 F HA -0.131 4.420 4.527 0.041 0.000 0.297 6 F C 2.249 177.787 175.800 -0.437 0.000 1.103 6 F CA 1.847 59.547 58.000 -0.499 0.000 1.248 6 F CB -0.371 38.239 39.000 -0.650 0.000 0.999 6 F HN 0.024 nan 8.300 nan 0.000 0.475 7 V N 0.478 120.067 119.914 -0.542 0.000 2.332 7 V HA -0.339 3.805 4.120 0.041 0.000 0.248 7 V C 2.403 178.269 176.094 -0.379 0.000 1.055 7 V CA 2.356 64.344 62.300 -0.520 0.000 1.038 7 V CB -0.789 30.727 31.823 -0.513 0.000 0.651 7 V HN 0.432 nan 8.190 nan 0.000 0.450 8 E N -0.337 119.681 120.200 -0.304 0.000 2.110 8 E HA -0.252 4.123 4.350 0.041 0.000 0.193 8 E C 2.121 178.606 176.600 -0.191 0.000 0.988 8 E CA 1.312 57.590 56.400 -0.204 0.000 0.804 8 E CB -0.086 29.515 29.700 -0.164 0.000 0.745 8 E HN 0.469 nan 8.360 nan 0.000 0.458 9 L N 0.108 121.177 121.223 -0.256 0.000 2.072 9 L HA -0.105 4.260 4.340 0.041 0.000 0.205 9 L C 2.162 178.912 176.870 -0.199 0.000 1.079 9 L CA 1.241 55.959 54.840 -0.203 0.000 0.752 9 L CB -0.423 41.502 42.059 -0.223 0.000 0.906 9 L HN 0.010 nan 8.230 nan 0.000 0.436 10 V N 0.158 119.851 119.914 -0.367 0.000 2.287 10 V HA -0.303 3.842 4.120 0.041 0.000 0.248 10 V C 2.523 178.571 176.094 -0.076 0.000 1.053 10 V CA 2.204 64.330 62.300 -0.290 0.000 1.027 10 V CB -0.688 30.852 31.823 -0.471 0.000 0.646 10 V HN 0.527 nan 8.190 nan 0.000 0.447 11 E N -0.215 119.932 120.200 -0.089 0.000 2.106 11 E HA -0.237 4.138 4.350 0.041 0.000 0.192 11 E C 2.422 179.074 176.600 0.086 0.000 0.984 11 E CA 1.111 57.529 56.400 0.031 0.000 0.806 11 E CB -0.237 29.447 29.700 -0.026 0.000 0.750 11 E HN 0.474 nan 8.360 nan 0.000 0.458 12 R N 1.174 121.690 120.500 0.026 0.000 2.075 12 R HA -0.114 4.251 4.340 0.041 0.000 0.232 12 R C 2.242 178.601 176.300 0.098 0.000 1.126 12 R CA 0.982 57.105 56.100 0.038 0.000 0.963 12 R CB -0.141 30.158 30.300 -0.002 0.000 0.858 12 R HN 0.175 nan 8.270 nan 0.000 0.435 13 L N -0.570 120.740 121.223 0.144 0.000 2.109 13 L HA -0.145 4.219 4.340 0.041 0.000 0.207 13 L C 2.496 179.555 176.870 0.315 0.000 1.086 13 L CA 1.031 56.038 54.840 0.278 0.000 0.760 13 L CB -0.661 41.606 42.059 0.346 0.000 0.910 13 L HN 0.435 nan 8.230 nan 0.000 0.437 14 W N 1.469 122.792 121.300 0.038 0.000 2.342 14 W HA -0.201 4.482 4.660 0.038 0.000 0.297 14 W C 2.103 178.636 176.519 0.024 0.000 1.213 14 W CA 1.092 58.438 57.345 0.002 0.000 1.251 14 W CB 0.181 29.616 29.460 -0.040 0.000 1.136 14 W HN 0.175 nan 8.180 nan 0.000 0.526 15 E N 0.575 120.790 120.200 0.026 0.000 2.268 15 E HA -0.180 4.195 4.350 0.041 0.000 0.195 15 E C 1.728 178.279 176.600 -0.082 0.000 0.995 15 E CA 1.130 57.476 56.400 -0.090 0.000 0.836 15 E CB -0.346 29.349 29.700 -0.008 0.000 0.763 15 E HN 0.558 nan 8.360 nan 0.000 0.491 16 E N 0.217 120.428 120.200 0.019 0.000 2.274 16 E HA -0.039 4.336 4.350 0.041 0.000 0.194 16 E C 0.242 176.866 176.600 0.041 0.000 0.996 16 E CA 0.053 56.500 56.400 0.078 0.000 0.840 16 E CB 0.403 30.240 29.700 0.229 0.000 0.772 16 E HN -0.051 nan 8.360 nan 0.000 0.491 17 V N 3.623 123.483 119.914 -0.091 0.000 2.485 17 V HA 0.017 4.162 4.120 0.041 0.000 0.287 17 V C -2.159 173.831 176.094 -0.173 0.000 1.022 17 V CA -1.131 61.066 62.300 -0.173 0.000 1.067 17 V CB 0.234 31.765 31.823 -0.486 0.000 0.967 17 V HN 0.037 nan 8.190 nan 0.000 0.479 18 P HA -0.041 nan 4.420 nan 0.000 0.260 18 P C 0.779 177.974 177.300 -0.175 0.000 1.172 18 P CA 0.362 63.395 63.100 -0.112 0.000 0.760 18 P CB 0.569 32.147 31.700 -0.203 0.000 0.773 19 E N 3.693 123.783 120.200 -0.183 0.000 2.114 19 E HA -0.267 4.108 4.350 0.041 0.000 0.199 19 E C 1.392 177.914 176.600 -0.131 0.000 1.008 19 E CA 1.986 58.291 56.400 -0.158 0.000 0.810 19 E CB -0.461 29.166 29.700 -0.121 0.000 0.739 19 E HN 0.548 nan 8.360 nan 0.000 0.456 20 D N -0.798 119.484 120.400 -0.197 0.000 2.263 20 D HA -0.200 4.465 4.640 0.041 0.000 0.208 20 D C 1.450 177.694 176.300 -0.094 0.000 0.971 20 D CA 0.641 54.535 54.000 -0.177 0.000 0.867 20 D CB -0.503 40.144 40.800 -0.255 0.000 0.929 20 D HN 0.254 nan 8.370 nan 0.000 0.492 21 F N 1.303 121.224 119.950 -0.048 0.000 2.456 21 F HA 0.130 4.654 4.527 -0.006 0.000 0.298 21 F C 2.000 177.826 175.800 0.043 0.000 1.104 21 F CA 0.422 58.412 58.000 -0.016 0.000 1.435 21 F CB -0.120 38.840 39.000 -0.067 0.000 1.078 21 F HN -0.072 nan 8.300 nan 0.000 0.546 22 K N 0.842 121.339 120.400 0.161 0.000 2.417 22 K HA 0.064 4.408 4.320 0.041 0.000 0.196 22 K C 0.307 177.002 176.600 0.158 0.000 1.023 22 K CA -0.231 56.137 56.287 0.136 0.000 1.122 22 K CB -0.086 32.433 32.500 0.030 0.000 0.850 22 K HN 0.242 nan 8.250 nan 0.000 0.521 23 R N 0.301 120.912 120.500 0.185 0.000 2.484 23 R HA 0.138 4.503 4.340 0.041 0.000 0.293 23 R C 0.728 177.210 176.300 0.303 0.000 1.023 23 R CA 0.738 56.940 56.100 0.171 0.000 1.037 23 R CB -0.011 30.356 30.300 0.112 0.000 0.951 23 R HN 0.167 nan 8.270 nan 0.000 0.418 24 G N 1.670 110.598 108.800 0.215 0.000 2.199 24 G HA2 -0.285 3.699 3.960 0.041 0.000 0.254 24 G HA3 -0.285 3.699 3.960 0.041 0.000 0.254 24 G C -0.331 174.722 174.900 0.255 0.000 0.982 24 G CA 0.225 45.481 45.100 0.259 0.000 0.632 24 G HN 0.581 nan 8.290 nan 0.000 0.529 25 L N 0.863 122.125 121.223 0.064 0.000 2.296 25 L HA 0.704 5.068 4.340 0.041 0.000 0.286 25 L C 1.373 178.207 176.870 -0.060 0.000 1.023 25 L CA -0.590 54.138 54.840 -0.187 0.000 0.812 25 L CB 1.359 43.121 42.059 -0.494 0.000 1.223 25 L HN 0.030 nan 8.230 nan 0.000 0.421 26 Q N 3.556 123.276 119.800 -0.134 0.000 2.079 26 Q HA 0.297 4.662 4.340 0.041 0.000 0.200 26 Q C 0.716 176.713 176.000 -0.005 0.000 0.974 26 Q CA 0.976 56.747 55.803 -0.054 0.000 0.840 26 Q CB 0.033 28.726 28.738 -0.075 0.000 0.898 26 Q HN 0.939 nan 8.270 nan 0.000 0.430 27 G N -1.512 107.240 108.800 -0.079 0.000 2.343 27 G HA2 0.201 4.185 3.960 0.041 0.000 0.289 27 G HA3 0.201 4.185 3.960 0.041 0.000 0.289 27 G C -1.691 172.955 174.900 -0.422 0.000 1.295 27 G CA -0.599 44.405 45.100 -0.161 0.000 0.869 27 G HN -0.074 nan 8.290 nan 0.000 0.522 28 V N 1.639 121.164 119.914 -0.648 0.000 2.407 28 V HA 0.533 4.677 4.120 0.041 0.000 0.278 28 V C -0.434 175.383 176.094 -0.462 0.000 1.037 28 V CA -0.792 61.123 62.300 -0.642 0.000 0.900 28 V CB 1.263 32.545 31.823 -0.901 0.000 0.983 28 V HN 0.671 nan 8.190 nan 0.000 0.459 29 H N 2.976 121.917 119.070 -0.215 0.000 2.459 29 H HA 0.585 5.167 4.556 0.043 0.000 0.332 29 H C -0.665 174.429 175.328 -0.390 0.000 1.094 29 H CA -0.493 55.364 56.048 -0.317 0.000 1.224 29 H CB 2.090 31.714 29.762 -0.230 0.000 1.449 29 H HN 0.390 nan 8.280 nan 0.000 0.484 30 V N 5.473 125.166 119.914 -0.367 0.000 2.448 30 V HA 0.289 4.434 4.120 0.041 0.000 0.295 30 V C -0.498 175.423 176.094 -0.287 0.000 1.025 30 V CA -0.596 61.595 62.300 -0.181 0.000 0.859 30 V CB 0.733 32.513 31.823 -0.071 0.000 0.988 30 V HN 0.465 nan 8.190 nan 0.000 0.431 31 F N 5.155 125.279 119.950 0.290 0.000 2.522 31 F HA 0.520 5.071 4.527 0.039 0.000 0.324 31 F C -1.729 174.288 175.800 0.361 0.000 1.077 31 F CA -2.311 55.862 58.000 0.288 0.000 0.944 31 F CB 1.821 40.974 39.000 0.255 0.000 1.175 31 F HN 0.307 nan 8.300 nan 0.000 0.468 32 P HA -0.021 nan 4.420 nan 0.000 0.222 32 P C -0.411 177.008 177.300 0.200 0.000 1.153 32 P CA 0.928 64.030 63.100 0.003 0.000 0.798 32 P CB 0.237 31.684 31.700 -0.422 0.000 0.796 33 E N -0.122 120.221 120.200 0.238 0.000 2.392 33 E HA 0.403 4.777 4.350 0.041 0.000 0.256 33 E C 0.301 177.026 176.600 0.208 0.000 1.145 33 E CA -0.335 56.168 56.400 0.172 0.000 0.929 33 E CB 0.005 29.782 29.700 0.129 0.000 0.998 33 E HN 0.026 nan 8.360 nan 0.000 0.442 34 A N 1.481 124.349 122.820 0.080 0.000 2.269 34 A HA 0.597 4.942 4.320 0.041 0.000 0.319 34 A C -0.545 177.082 177.584 0.073 0.000 1.110 34 A CA -0.507 51.565 52.037 0.059 0.000 0.847 34 A CB 0.694 19.597 19.000 -0.162 0.000 1.161 34 A HN 0.452 nan 8.150 nan 0.000 0.497 35 K N 1.691 122.159 120.400 0.114 0.000 2.668 35 K HA 0.435 4.779 4.320 0.041 0.000 0.246 35 K C -3.001 173.658 176.600 0.098 0.000 0.976 35 K CA -1.777 54.462 56.287 -0.080 0.000 0.902 35 K CB 1.744 33.830 32.500 -0.690 0.000 1.172 35 K HN 0.411 nan 8.250 nan 0.000 0.452 36 P HA 0.032 nan 4.420 nan 0.000 0.272 36 P C -0.935 176.207 177.300 -0.264 0.000 1.230 36 P CA -0.282 62.559 63.100 -0.432 0.000 0.788 36 P CB 0.684 32.035 31.700 -0.581 0.000 0.949 37 E N 2.551 122.578 120.200 -0.289 0.000 2.152 37 E HA 0.245 4.620 4.350 0.041 0.000 0.285 37 E C -2.181 174.314 176.600 -0.175 0.000 1.043 37 E CA -2.291 54.009 56.400 -0.166 0.000 0.839 37 E CB -0.578 29.042 29.700 -0.134 0.000 1.069 37 E HN 0.271 nan 8.360 nan 0.000 0.399 38 P HA -0.029 nan 4.420 nan 0.000 0.263 38 P C 0.688 177.925 177.300 -0.105 0.000 1.175 38 P CA 1.391 64.421 63.100 -0.116 0.000 0.761 38 P CB 0.727 32.376 31.700 -0.085 0.000 0.794 39 G N 2.852 111.589 108.800 -0.105 0.000 2.779 39 G HA2 -0.311 3.673 3.960 0.041 0.000 0.230 39 G HA3 -0.311 3.673 3.960 0.041 0.000 0.230 39 G C 0.240 175.080 174.900 -0.099 0.000 1.243 39 G CA 0.269 45.316 45.100 -0.089 0.000 0.769 39 G HN 0.521 nan 8.290 nan 0.000 0.516 40 L N 1.861 123.018 121.223 -0.111 0.000 2.536 40 L HA 0.519 4.884 4.340 0.041 0.000 0.242 40 L C 0.162 176.935 176.870 -0.162 0.000 1.280 40 L CA -0.754 54.018 54.840 -0.113 0.000 1.221 40 L CB 0.339 42.343 42.059 -0.090 0.000 1.449 40 L HN 0.130 nan 8.230 nan 0.000 0.405 41 E N 1.385 121.477 120.200 -0.179 0.000 2.481 41 E HA 0.279 4.654 4.350 0.041 0.000 0.263 41 E C 1.217 177.688 176.600 -0.215 0.000 0.992 41 E CA 1.281 57.538 56.400 -0.238 0.000 0.938 41 E CB 0.528 30.109 29.700 -0.198 0.000 0.933 41 E HN 0.559 nan 8.360 nan 0.000 0.453 42 G N 0.812 109.427 108.800 -0.309 0.000 2.201 42 G HA2 -0.203 3.782 3.960 0.041 0.000 0.212 42 G HA3 -0.203 3.782 3.960 0.041 0.000 0.212 42 G C -0.171 174.592 174.900 -0.228 0.000 0.994 42 G CA -0.091 44.896 45.100 -0.189 0.000 0.644 42 G HN 0.418 nan 8.290 nan 0.000 0.508 43 V N 0.571 120.255 119.914 -0.383 0.000 2.495 43 V HA 0.756 4.901 4.120 0.041 0.000 0.298 43 V C -0.422 175.382 176.094 -0.484 0.000 1.031 43 V CA -0.740 61.392 62.300 -0.280 0.000 0.871 43 V CB 1.266 32.995 31.823 -0.156 0.000 0.988 43 V HN 0.288 nan 8.190 nan 0.000 0.432 44 W N 3.085 124.348 121.300 -0.061 0.000 2.606 44 W HA 0.647 5.330 4.660 0.039 0.000 0.332 44 W C 0.272 176.763 176.519 -0.047 0.000 1.052 44 W CA -0.758 56.547 57.345 -0.066 0.000 1.223 44 W CB 1.274 30.684 29.460 -0.083 0.000 1.383 44 W HN 0.360 nan 8.180 nan 0.000 0.524 45 R N 3.120 123.740 120.500 0.200 0.000 2.210 45 R HA 0.257 4.621 4.340 0.041 0.000 0.338 45 R C 0.625 177.102 176.300 0.295 0.000 1.062 45 R CA -0.199 56.013 56.100 0.187 0.000 0.902 45 R CB 0.371 30.756 30.300 0.142 0.000 1.050 45 R HN 0.794 nan 8.270 nan 0.000 0.461 46 L N 2.951 124.285 121.223 0.185 0.000 2.217 46 L HA 0.177 4.542 4.340 0.041 0.000 0.211 46 L C 1.213 178.356 176.870 0.456 0.000 1.107 46 L CA 0.875 55.775 54.840 0.100 0.000 0.783 46 L CB -0.144 41.690 42.059 -0.374 0.000 0.919 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 G N -0.347 108.708 108.800 0.424 0.000 2.550 47 G HA2 0.532 4.517 3.960 0.041 0.000 0.293 47 G HA3 0.532 4.517 3.960 0.041 0.000 0.293 47 G C -1.834 173.285 174.900 0.365 0.000 1.402 47 G CA -0.353 44.959 45.100 0.354 0.000 0.784 47 G HN 0.122 nan 8.290 nan 0.000 0.482 48 E N -1.741 118.636 120.200 0.295 0.000 2.409 48 E HA 0.438 4.812 4.350 0.041 0.000 0.280 48 E C -2.184 174.602 176.600 0.310 0.000 1.079 48 E CA -1.038 55.556 56.400 0.323 0.000 0.840 48 E CB 1.723 31.623 29.700 0.333 0.000 1.309 48 E HN 0.567 nan 8.360 nan 0.000 0.447 49 Y N 1.930 122.345 120.300 0.191 0.000 2.320 49 Y HA 0.438 5.020 4.550 0.053 0.000 0.334 49 Y C -0.944 175.039 175.900 0.138 0.000 1.055 49 Y CA -0.883 57.312 58.100 0.157 0.000 1.143 49 Y CB 1.022 39.593 38.460 0.185 0.000 1.193 49 Y HN 0.472 nan 8.280 nan 0.000 0.477 50 L N 6.804 127.816 121.223 -0.352 0.000 2.270 50 L HA 0.267 4.632 4.340 0.041 0.000 0.286 50 L C -0.492 176.057 176.870 -0.534 0.000 1.059 50 L CA -0.425 54.264 54.840 -0.251 0.000 0.839 50 L CB 0.453 42.519 42.059 0.012 0.000 1.221 50 L HN 0.584 nan 8.230 nan 0.000 0.431 51 D N 4.946 125.139 120.400 -0.346 0.000 2.280 51 D HA 0.263 4.927 4.640 0.041 0.000 0.236 51 D C -1.428 174.809 176.300 -0.104 0.000 1.082 51 D CA -1.777 52.091 54.000 -0.220 0.000 0.834 51 D CB 2.260 43.071 40.800 0.018 0.000 1.100 51 D HN 0.206 nan 8.370 nan 0.000 0.486 52 P HA 0.015 nan 4.420 nan 0.000 0.216 52 P C 0.445 177.681 177.300 -0.106 0.000 1.154 52 P CA 1.222 64.309 63.100 -0.022 0.000 0.865 52 P CB 0.020 31.780 31.700 0.101 0.000 0.789 53 G N -1.076 107.711 108.800 -0.021 0.000 2.698 53 G HA2 -0.099 3.886 3.960 0.041 0.000 0.225 53 G HA3 -0.099 3.886 3.960 0.041 0.000 0.225 53 G C -2.614 172.324 174.900 0.064 0.000 1.345 53 G CA -0.477 44.608 45.100 -0.025 0.000 0.871 53 G HN 0.214 nan 8.290 nan 0.000 0.540 54 P HA 0.406 nan 4.420 nan 0.000 0.272 54 P C -2.458 175.003 177.300 0.269 0.000 1.223 54 P CA -0.806 62.370 63.100 0.127 0.000 0.784 54 P CB 0.014 31.762 31.700 0.080 0.000 0.923 55 P HA 0.074 nan 4.420 nan 0.000 0.272 55 P C 0.267 177.703 177.300 0.228 0.000 1.230 55 P CA -0.074 63.162 63.100 0.226 0.000 0.788 55 P CB 0.281 32.030 31.700 0.082 0.000 0.949 56 S N 0.105 115.883 115.700 0.131 0.000 2.719 56 S HA 0.575 5.069 4.470 0.041 0.000 0.285 56 S C 1.257 175.856 174.600 -0.002 0.000 1.137 56 S CA -0.032 58.254 58.200 0.143 0.000 1.012 56 S CB 0.595 63.903 63.200 0.179 0.000 1.134 56 S HN 0.390 nan 8.310 nan 0.000 0.544 57 A N -0.239 122.533 122.820 -0.079 0.000 2.015 57 A HA 0.193 4.537 4.320 0.041 0.000 0.219 57 A C 1.315 178.582 177.584 -0.528 0.000 1.163 57 A CA 0.822 52.643 52.037 -0.359 0.000 0.646 57 A CB -0.951 17.695 19.000 -0.589 0.000 0.806 57 A HN 0.738 nan 8.150 nan 0.000 0.448 58 F N -0.645 119.276 119.950 -0.049 0.000 2.727 58 F HA 0.452 5.004 4.527 0.041 0.000 0.302 58 F C 1.225 176.954 175.800 -0.117 0.000 1.097 58 F CA 0.567 58.525 58.000 -0.070 0.000 1.330 58 F CB 0.244 39.207 39.000 -0.062 0.000 1.084 58 F HN 0.354 nan 8.300 nan 0.000 0.578 59 G N -0.622 108.146 108.800 -0.053 0.000 2.321 59 G HA2 0.364 4.348 3.960 0.041 0.000 0.339 59 G HA3 0.364 4.348 3.960 0.041 0.000 0.339 59 G C -0.545 174.190 174.900 -0.275 0.000 1.518 59 G CA -0.679 44.343 45.100 -0.130 0.000 0.994 59 G HN 0.315 nan 8.290 nan 0.000 0.668 60 G N -1.381 107.304 108.800 -0.192 0.000 2.547 60 G HA2 0.604 4.589 3.960 0.041 0.000 0.291 60 G HA3 0.604 4.589 3.960 0.041 0.000 0.291 60 G C 0.002 174.744 174.900 -0.264 0.000 1.211 60 G CA -0.534 44.482 45.100 -0.140 0.000 0.950 60 G HN 0.611 nan 8.290 nan 0.000 0.504 61 F N -0.883 119.095 119.950 0.047 0.000 2.668 61 F HA 0.294 4.845 4.527 0.041 0.000 0.301 61 F C 2.025 177.854 175.800 0.048 0.000 1.106 61 F CA -0.381 57.649 58.000 0.049 0.000 1.289 61 F CB 0.738 39.767 39.000 0.048 0.000 1.006 61 F HN 0.296 nan 8.300 nan 0.000 0.535 62 E N 0.664 120.976 120.200 0.186 0.000 2.209 62 E HA -0.190 4.184 4.350 0.041 0.000 0.196 62 E C 1.210 177.877 176.600 0.112 0.000 0.993 62 E CA 1.021 57.501 56.400 0.132 0.000 0.819 62 E CB -0.129 29.628 29.700 0.096 0.000 0.745 62 E HN 0.376 nan 8.360 nan 0.000 0.477 63 D N 0.218 120.680 120.400 0.104 0.000 2.309 63 D HA -0.089 4.576 4.640 0.041 0.000 0.212 63 D C 1.835 178.211 176.300 0.126 0.000 0.968 63 D CA 0.346 54.401 54.000 0.093 0.000 0.882 63 D CB -0.056 40.784 40.800 0.067 0.000 0.918 63 D HN 0.209 nan 8.370 nan 0.000 0.503 64 L N -0.575 120.746 121.223 0.164 0.000 2.217 64 L HA 0.115 4.480 4.340 0.041 0.000 0.211 64 L C 1.329 178.345 176.870 0.244 0.000 1.107 64 L CA 0.447 55.410 54.840 0.206 0.000 0.783 64 L CB -0.561 41.630 42.059 0.220 0.000 0.919 64 L HN 0.109 nan 8.230 nan 0.000 0.442 65 G N 0.626 109.496 108.800 0.117 0.000 2.795 65 G HA2 -0.225 3.760 3.960 0.041 0.000 0.664 65 G HA3 -0.225 3.760 3.960 0.041 0.000 0.664 65 G C -0.582 174.151 174.900 -0.278 0.000 1.381 65 G CA -0.734 44.334 45.100 -0.053 0.000 0.853 65 G HN 0.246 nan 8.290 nan 0.000 0.545 66 R N 0.602 120.814 120.500 -0.479 0.000 2.445 66 R HA 0.667 5.032 4.340 0.041 0.000 0.308 66 R C -0.330 175.511 176.300 -0.765 0.000 0.961 66 R CA -0.854 54.975 56.100 -0.451 0.000 0.862 66 R CB 1.485 31.780 30.300 -0.008 0.000 1.144 66 R HN 0.668 nan 8.270 nan 0.000 0.447 67 H N 2.261 121.219 119.070 -0.188 0.000 2.928 67 H HA 0.425 5.007 4.556 0.043 0.000 0.371 67 H C -0.496 174.773 175.328 -0.099 0.000 1.186 67 H CA -0.793 55.165 56.048 -0.150 0.000 1.134 67 H CB 2.172 31.907 29.762 -0.045 0.000 1.824 67 H HN 0.319 nan 8.280 nan 0.000 0.554 68 I N 1.380 121.961 120.570 0.019 0.000 2.354 68 I HA 0.449 4.644 4.170 0.041 0.000 0.292 68 I C 0.039 176.176 176.117 0.032 0.000 0.989 68 I CA -0.666 60.659 61.300 0.041 0.000 1.188 68 I CB 1.550 39.480 38.000 -0.118 0.000 1.342 68 I HN 0.517 nan 8.210 nan 0.000 0.457 69 A N 7.746 130.625 122.820 0.099 0.000 2.337 69 A HA 0.856 5.201 4.320 0.041 0.000 0.329 69 A C -0.888 176.646 177.584 -0.084 0.000 1.146 69 A CA -0.508 51.586 52.037 0.096 0.000 0.800 69 A CB 1.053 20.126 19.000 0.122 0.000 1.220 69 A HN 0.687 nan 8.150 nan 0.000 0.472 70 L N 1.626 122.823 121.223 -0.044 0.000 2.346 70 L HA 0.458 4.823 4.340 0.041 0.000 0.276 70 L C -1.506 175.416 176.870 0.087 0.000 1.006 70 L CA -0.614 54.291 54.840 0.108 0.000 0.817 70 L CB 1.850 44.081 42.059 0.287 0.000 1.272 70 L HN 0.737 nan 8.230 nan 0.000 0.421 71 Y N 2.178 122.859 120.300 0.636 0.000 2.478 71 Y HA 0.118 4.693 4.550 0.041 0.000 0.329 71 Y C 0.527 176.745 175.900 0.530 0.000 0.967 71 Y CA -0.670 57.744 58.100 0.524 0.000 1.255 71 Y CB 0.573 39.251 38.460 0.362 0.000 1.103 71 Y HN 0.438 nan 8.280 nan 0.000 0.497 72 Y N 2.260 122.762 120.300 0.337 0.000 2.207 72 Y HA -0.173 4.401 4.550 0.040 0.000 0.287 72 Y C 2.073 178.013 175.900 0.067 0.000 1.156 72 Y CA 1.953 59.998 58.100 -0.091 0.000 1.182 72 Y CB -0.375 38.058 38.460 -0.045 0.000 0.979 72 Y HN 0.706 nan 8.280 nan 0.000 0.521 73 G N -1.272 107.546 108.800 0.031 0.000 2.432 73 G HA2 -0.239 3.745 3.960 0.041 0.000 0.219 73 G HA3 -0.239 3.745 3.960 0.041 0.000 0.219 73 G C 1.851 176.578 174.900 -0.288 0.000 1.135 73 G CA 1.052 46.039 45.100 -0.189 0.000 0.767 73 G HN 0.450 nan 8.290 nan 0.000 0.550 74 S N 0.433 116.100 115.700 -0.056 0.000 2.383 74 S HA -0.009 4.486 4.470 0.041 0.000 0.227 74 S C 1.948 176.400 174.600 -0.246 0.000 1.026 74 S CA 0.732 58.846 58.200 -0.142 0.000 0.981 74 S CB -0.335 62.974 63.200 0.182 0.000 0.818 74 S HN 0.338 nan 8.310 nan 0.000 0.472 75 F N 1.731 121.551 119.950 -0.217 0.000 2.134 75 F HA -0.026 4.525 4.527 0.039 0.000 0.299 75 F C 2.040 177.462 175.800 -0.630 0.000 1.097 75 F CA 0.847 58.673 58.000 -0.291 0.000 1.264 75 F CB -0.579 38.379 39.000 -0.070 0.000 1.001 75 F HN 0.125 nan 8.300 nan 0.000 0.479 76 L N -0.440 120.539 121.223 -0.406 0.000 2.017 76 L HA -0.201 4.164 4.340 0.041 0.000 0.208 76 L C 2.559 179.129 176.870 -0.499 0.000 1.073 76 L CA 1.203 55.772 54.840 -0.452 0.000 0.745 76 L CB -0.610 41.169 42.059 -0.467 0.000 0.894 76 L HN 0.079 nan 8.230 nan 0.000 0.432 77 E N -0.055 119.777 120.200 -0.614 0.000 2.058 77 E HA -0.209 4.166 4.350 0.041 0.000 0.194 77 E C 2.195 178.499 176.600 -0.493 0.000 0.997 77 E CA 1.919 57.898 56.400 -0.701 0.000 0.801 77 E CB -0.426 28.375 29.700 -1.498 0.000 0.746 77 E HN 0.526 nan 8.360 nan 0.000 0.450 78 V N -0.942 118.683 119.914 -0.481 0.000 2.951 78 V HA 0.229 4.374 4.120 0.041 0.000 0.255 78 V C 1.223 177.043 176.094 -0.457 0.000 1.088 78 V CA 0.590 62.701 62.300 -0.314 0.000 1.109 78 V CB -0.762 30.943 31.823 -0.197 0.000 0.724 78 V HN 0.064 nan 8.190 nan 0.000 0.471 79 A N 0.643 122.954 122.820 -0.849 0.000 2.488 79 A HA 0.656 5.001 4.320 0.041 0.000 0.249 79 A C 0.603 177.917 177.584 -0.450 0.000 1.083 79 A CA 0.649 51.988 52.037 -1.164 0.000 0.768 79 A CB -0.283 17.748 19.000 -1.615 0.000 1.017 79 A HN 0.926 nan 8.150 nan 0.000 0.496 80 G N 0.505 109.178 108.800 -0.211 0.000 3.135 80 G HA2 0.514 4.499 3.960 0.041 0.000 0.278 80 G HA3 0.514 4.499 3.960 0.041 0.000 0.278 80 G C -0.534 174.385 174.900 0.031 0.000 1.302 80 G CA -0.444 44.619 45.100 -0.061 0.000 0.880 80 G HN 0.891 nan 8.290 nan 0.000 0.574 81 E N -0.399 119.826 120.200 0.042 0.000 2.452 81 E HA 0.358 4.733 4.350 0.041 0.000 0.261 81 E C 1.258 177.911 176.600 0.088 0.000 0.987 81 E CA 0.920 57.360 56.400 0.067 0.000 0.926 81 E CB 0.128 29.857 29.700 0.047 0.000 0.934 81 E HN 1.493 nan 8.360 nan 0.000 0.452 82 G N 3.946 112.808 108.800 0.104 0.000 2.166 82 G HA2 -0.336 3.649 3.960 0.041 0.000 0.260 82 G HA3 -0.336 3.649 3.960 0.041 0.000 0.260 82 G C 0.016 174.973 174.900 0.095 0.000 0.986 82 G CA 0.187 45.342 45.100 0.092 0.000 0.683 82 G HN 0.594 nan 8.290 nan 0.000 0.527 83 F N 2.055 121.968 119.950 -0.062 0.000 2.569 83 F HA 0.334 4.886 4.527 0.042 0.000 0.395 83 F C 0.655 176.361 175.800 -0.156 0.000 1.028 83 F CA -0.420 57.471 58.000 -0.182 0.000 1.158 83 F CB 0.606 39.376 39.000 -0.384 0.000 1.023 83 F HN 0.094 nan 8.300 nan 0.000 0.547 84 D N 6.560 126.597 120.400 -0.605 0.000 2.453 84 D HA -0.018 4.647 4.640 0.041 0.000 0.223 84 D C 0.656 176.661 176.300 -0.492 0.000 1.183 84 D CA -0.082 53.699 54.000 -0.365 0.000 0.933 84 D CB 0.021 40.684 40.800 -0.229 0.000 1.038 84 D HN 0.660 nan 8.370 nan 0.000 0.513 85 W N 2.261 123.458 121.300 -0.172 0.000 2.335 85 W HA -0.152 4.531 4.660 0.040 0.000 0.311 85 W C 2.327 178.883 176.519 0.062 0.000 1.213 85 W CA 0.919 58.293 57.345 0.049 0.000 1.274 85 W CB -0.078 29.524 29.460 0.236 0.000 1.148 85 W HN 0.484 nan 8.180 nan 0.000 0.498 86 E N 0.287 120.639 120.200 0.254 0.000 2.051 86 E HA -0.229 4.145 4.350 0.041 0.000 0.192 86 E C 2.249 178.937 176.600 0.146 0.000 0.991 86 E CA 1.535 58.033 56.400 0.162 0.000 0.799 86 E CB -0.311 29.430 29.700 0.068 0.000 0.748 86 E HN 0.175 nan 8.360 nan 0.000 0.449 87 A N 1.301 124.153 122.820 0.054 0.000 1.902 87 A HA -0.181 4.164 4.320 0.041 0.000 0.217 87 A C 2.007 179.678 177.584 0.144 0.000 1.181 87 A CA 1.444 53.517 52.037 0.060 0.000 0.623 87 A CB -0.396 18.584 19.000 -0.034 0.000 0.818 87 A HN 0.254 nan 8.150 nan 0.000 0.443 88 E N -0.152 120.090 120.200 0.071 0.000 2.072 88 E HA -0.095 4.279 4.350 0.041 0.000 0.191 88 E C 2.209 179.090 176.600 0.470 0.000 0.985 88 E CA 1.266 57.778 56.400 0.186 0.000 0.801 88 E CB -0.512 29.223 29.700 0.058 0.000 0.750 88 E HN 0.403 nan 8.360 nan 0.000 0.452 89 V N 1.401 121.623 119.914 0.514 0.000 2.307 89 V HA -0.205 3.939 4.120 0.041 0.000 0.245 89 V C 2.131 178.447 176.094 0.370 0.000 1.045 89 V CA 1.569 64.141 62.300 0.453 0.000 1.024 89 V CB -0.649 31.299 31.823 0.210 0.000 0.651 89 V HN 0.445 nan 8.190 nan 0.000 0.449 90 W N 1.330 122.718 121.300 0.147 0.000 2.315 90 W HA -0.321 4.366 4.660 0.045 0.000 0.323 90 W C 2.517 179.108 176.519 0.119 0.000 1.233 90 W CA 2.569 59.981 57.345 0.113 0.000 1.267 90 W CB -0.205 29.299 29.460 0.074 0.000 1.160 90 W HN 0.347 nan 8.180 nan 0.000 0.474 91 E N 0.086 120.452 120.200 0.276 0.000 2.058 91 E HA -0.193 4.181 4.350 0.041 0.000 0.194 91 E C 2.102 178.753 176.600 0.085 0.000 0.997 91 E CA 3.002 59.473 56.400 0.119 0.000 0.801 91 E CB -0.776 29.013 29.700 0.148 0.000 0.746 91 E HN 0.102 nan 8.360 nan 0.000 0.450 92 T N 0.302 114.964 114.554 0.179 0.000 2.708 92 T HA -0.135 4.240 4.350 0.041 0.000 0.266 92 T C 1.948 176.742 174.700 0.156 0.000 1.037 92 T CA 1.580 63.807 62.100 0.211 0.000 1.146 92 T CB -0.254 68.830 68.868 0.361 0.000 0.865 92 T HN 0.165 nan 8.240 nan 0.000 0.435 93 M N 0.422 120.089 119.600 0.112 0.000 2.067 93 M HA -0.004 4.501 4.480 0.041 0.000 0.260 93 M C 2.136 178.421 176.300 -0.025 0.000 1.069 93 M CA 1.618 56.939 55.300 0.036 0.000 1.117 93 M CB -0.411 32.220 32.600 0.053 0.000 1.334 93 M HN 0.189 nan 8.290 nan 0.000 0.407 94 L N -1.498 119.633 121.223 -0.153 0.000 2.201 94 L HA -0.234 4.131 4.340 0.041 0.000 0.212 94 L C 2.445 179.212 176.870 -0.172 0.000 1.105 94 L CA 1.034 55.726 54.840 -0.247 0.000 0.775 94 L CB -0.929 40.836 42.059 -0.490 0.000 0.913 94 L HN 0.382 nan 8.230 nan 0.000 0.440 95 H N 0.367 119.314 119.070 -0.205 0.000 2.363 95 H HA -0.111 4.469 4.556 0.039 0.000 0.301 95 H C 2.137 177.213 175.328 -0.419 0.000 1.074 95 H CA 1.410 57.299 56.048 -0.264 0.000 1.354 95 H CB 0.291 29.950 29.762 -0.171 0.000 1.397 95 H HN 0.126 nan 8.280 nan 0.000 0.516 96 E N 0.128 120.165 120.200 -0.271 0.000 2.152 96 E HA -0.099 4.276 4.350 0.041 0.000 0.192 96 E C 2.283 178.760 176.600 -0.206 0.000 0.983 96 E CA 0.446 56.708 56.400 -0.231 0.000 0.818 96 E CB -0.436 29.306 29.700 0.070 0.000 0.758 96 E HN 0.390 nan 8.360 nan 0.000 0.467 97 L N 1.453 122.594 121.223 -0.136 0.000 2.131 97 L HA -0.098 4.267 4.340 0.041 0.000 0.210 97 L C 2.350 179.120 176.870 -0.166 0.000 1.092 97 L CA 1.606 56.411 54.840 -0.058 0.000 0.759 97 L CB -0.352 41.710 42.059 0.005 0.000 0.903 97 L HN -0.040 nan 8.230 nan 0.000 0.435 98 R N -1.454 118.865 120.500 -0.302 0.000 2.096 98 R HA -0.179 4.186 4.340 0.041 0.000 0.235 98 R C 2.233 178.379 176.300 -0.256 0.000 1.127 98 R CA 1.811 57.732 56.100 -0.298 0.000 0.968 98 R CB -0.420 29.676 30.300 -0.341 0.000 0.861 98 R HN 0.592 nan 8.270 nan 0.000 0.440 99 H N -2.039 116.815 119.070 -0.360 0.000 2.421 99 H HA -0.154 4.425 4.556 0.039 0.000 0.298 99 H C 2.007 176.933 175.328 -0.669 0.000 1.087 99 H CA 1.239 57.027 56.048 -0.433 0.000 1.330 99 H CB -0.040 29.486 29.762 -0.394 0.000 1.388 99 H HN 0.401 nan 8.280 nan 0.000 0.526 100 H N 0.963 119.555 119.070 -0.796 0.000 2.326 100 H HA -0.082 4.499 4.556 0.041 0.000 0.301 100 H C 2.109 177.277 175.328 -0.266 0.000 1.081 100 H CA 1.391 56.965 56.048 -0.790 0.000 1.334 100 H CB -0.291 29.268 29.762 -0.338 0.000 1.385 100 H HN 0.202 nan 8.280 nan 0.000 0.504 101 L N 0.123 121.184 121.223 -0.272 0.000 2.046 101 L HA -0.139 4.226 4.340 0.041 0.000 0.208 101 L C 2.389 179.147 176.870 -0.185 0.000 1.077 101 L CA 1.757 56.466 54.840 -0.219 0.000 0.747 101 L CB -0.416 41.589 42.059 -0.091 0.000 0.896 101 L HN 0.444 nan 8.230 nan 0.000 0.432 102 E N -0.743 119.364 120.200 -0.155 0.000 2.150 102 E HA -0.185 4.190 4.350 0.041 0.000 0.193 102 E C 2.314 178.856 176.600 -0.096 0.000 0.985 102 E CA 1.210 57.551 56.400 -0.099 0.000 0.814 102 E CB -0.041 29.622 29.700 -0.062 0.000 0.752 102 E HN 0.283 nan 8.360 nan 0.000 0.466 103 S N 0.450 116.069 115.700 -0.135 0.000 2.406 103 S HA -0.033 4.461 4.470 0.041 0.000 0.228 103 S C 1.922 176.488 174.600 -0.057 0.000 1.020 103 S CA 0.487 58.656 58.200 -0.051 0.000 0.965 103 S CB 0.010 63.246 63.200 0.060 0.000 0.798 103 S HN 0.162 nan 8.310 nan 0.000 0.488 104 L N 0.940 122.073 121.223 -0.150 0.000 2.044 104 L HA 0.036 4.401 4.340 0.041 0.000 0.205 104 L C 2.947 179.778 176.870 -0.065 0.000 1.075 104 L CA 1.164 55.932 54.840 -0.120 0.000 0.747 104 L CB -0.739 41.194 42.059 -0.211 0.000 0.903 104 L HN 0.397 nan 8.230 nan 0.000 0.435 105 A N 0.198 122.977 122.820 -0.069 0.000 2.024 105 A HA -0.129 4.216 4.320 0.041 0.000 0.220 105 A C 2.118 179.688 177.584 -0.023 0.000 1.164 105 A CA 1.612 53.627 52.037 -0.038 0.000 0.643 105 A CB -0.956 18.023 19.000 -0.036 0.000 0.806 105 A HN 0.466 nan 8.150 nan 0.000 0.451 106 G N -0.663 108.123 108.800 -0.023 0.000 3.026 106 G HA2 0.172 4.157 3.960 0.041 0.000 0.208 106 G HA3 0.172 4.157 3.960 0.041 0.000 0.208 106 G C 1.141 176.042 174.900 0.003 0.000 1.169 106 G CA 0.567 45.662 45.100 -0.009 0.000 0.788 106 G HN 0.740 nan 8.290 nan 0.000 0.533 107 R N -1.291 119.211 120.500 0.003 0.000 2.541 107 R HA 0.317 4.682 4.340 0.041 0.000 0.332 107 R C -0.834 175.472 176.300 0.010 0.000 0.951 107 R CA -0.316 55.793 56.100 0.014 0.000 1.136 107 R CB 0.396 30.711 30.300 0.025 0.000 1.449 107 R HN 0.042 nan 8.270 nan 0.000 0.531 108 D N 0.000 120.402 120.400 0.003 0.000 6.856 108 D HA 0.000 4.665 4.640 0.041 0.000 0.175 108 D CA 0.000 54.001 54.000 0.002 0.000 0.868 108 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683