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 2cd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFLLTQPHSX VSESPGKTVT IScTRSSIAN NYVHWYQQRP GSSPTTVIFE DATA SEQUENCE DDHRPSGVPD RFSGSTSSNS ASLTISGLKT EDEADYYcQS YDHNNQVFGG DATA SEQUENCE GTKLTVLG 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.565 175.510 0.092 0.000 1.280 1 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 1 N CB 0.000 38.493 38.487 0.010 0.000 1.341 2 F N 1.214 121.159 119.950 -0.009 0.000 2.900 2 F HA 0.677 5.196 4.527 -0.014 0.000 0.321 2 F C -2.516 173.276 175.800 -0.013 0.000 1.160 2 F CA -1.006 56.986 58.000 -0.014 0.000 0.890 2 F CB 0.674 39.659 39.000 -0.025 0.000 1.334 2 F HN 0.125 nan 8.300 nan 0.000 0.459 3 L N 1.815 123.230 121.223 0.319 0.000 2.370 3 L HA 0.786 5.118 4.340 -0.014 0.000 0.266 3 L C -1.628 175.391 176.870 0.247 0.000 1.002 3 L CA -0.830 54.119 54.840 0.181 0.000 0.818 3 L CB 2.189 44.306 42.059 0.097 0.000 1.325 3 L HN 0.735 nan 8.230 nan 0.000 0.418 4 L N 3.337 124.658 121.223 0.164 0.000 2.319 4 L HA 0.536 4.867 4.340 -0.014 0.000 0.281 4 L C -0.572 176.344 176.870 0.078 0.000 1.005 4 L CA -0.410 54.495 54.840 0.109 0.000 0.828 4 L CB 1.749 43.846 42.059 0.064 0.000 1.227 4 L HN 0.560 nan 8.230 nan 0.000 0.415 5 T N 2.903 117.499 114.554 0.069 0.000 2.767 5 T HA 0.504 4.846 4.350 -0.014 0.000 0.284 5 T C -0.359 174.387 174.700 0.077 0.000 0.973 5 T CA -0.569 61.574 62.100 0.071 0.000 0.996 5 T CB 1.378 70.284 68.868 0.064 0.000 0.927 5 T HN 0.497 nan 8.240 nan 0.000 0.456 6 Q N 2.586 122.436 119.800 0.083 0.000 2.433 6 Q HA 0.498 4.830 4.340 -0.014 0.000 0.279 6 Q C -2.540 173.508 176.000 0.080 0.000 1.105 6 Q CA -2.418 53.442 55.803 0.096 0.000 0.815 6 Q CB 1.624 30.425 28.738 0.106 0.000 1.403 6 Q HN 0.401 nan 8.270 nan 0.000 0.435 7 P HA -0.062 nan 4.420 nan 0.000 0.269 7 P C -0.173 177.173 177.300 0.076 0.000 1.215 7 P CA 0.238 63.383 63.100 0.074 0.000 0.780 7 P CB 0.999 32.730 31.700 0.051 0.000 0.898 8 H N 1.372 120.453 119.070 0.019 0.000 2.353 8 H HA -0.064 4.482 4.556 -0.016 0.000 0.300 8 H C 0.762 176.096 175.328 0.010 0.000 1.090 8 H CA 2.027 58.084 56.048 0.015 0.000 1.327 8 H CB 0.257 30.029 29.762 0.016 0.000 1.383 8 H HN 0.588 nan 8.280 nan 0.000 0.508 12 S N 3.499 119.200 115.700 0.002 0.000 2.707 12 S HA 0.791 5.253 4.470 -0.014 0.000 0.303 12 S C -1.040 173.555 174.600 -0.008 0.000 1.132 12 S CA -0.761 57.441 58.200 0.004 0.000 1.046 12 S CB 1.769 64.977 63.200 0.013 0.000 1.004 12 S HN 0.701 nan 8.310 nan 0.000 0.483 13 E N 1.013 121.204 120.200 -0.015 0.000 2.429 13 E HA 0.490 4.832 4.350 -0.014 0.000 0.276 13 E C -0.829 175.759 176.600 -0.020 0.000 0.953 13 E CA -0.789 55.596 56.400 -0.023 0.000 0.787 13 E CB 1.972 31.647 29.700 -0.042 0.000 1.307 13 E HN 0.438 nan 8.360 nan 0.000 0.458 14 S N 1.748 117.435 115.700 -0.021 0.000 2.601 14 S HA 0.386 4.848 4.470 -0.014 0.000 0.271 14 S C -2.284 172.302 174.600 -0.025 0.000 1.305 14 S CA -0.943 57.247 58.200 -0.017 0.000 1.022 14 S CB 0.464 63.654 63.200 -0.016 0.000 0.940 14 S HN 0.218 nan 8.310 nan 0.000 0.525 15 P HA 0.190 nan 4.420 nan 0.000 0.268 15 P C 0.990 178.272 177.300 -0.030 0.000 1.208 15 P CA 0.899 63.985 63.100 -0.023 0.000 0.777 15 P CB 0.233 31.926 31.700 -0.011 0.000 0.875 16 G N 0.070 108.846 108.800 -0.040 0.000 2.253 16 G HA2 -0.201 3.751 3.960 -0.014 0.000 0.251 16 G HA3 -0.201 3.751 3.960 -0.014 0.000 0.251 16 G C 0.275 175.143 174.900 -0.054 0.000 0.998 16 G CA -0.027 45.047 45.100 -0.043 0.000 0.621 16 G HN 0.486 nan 8.290 nan 0.000 0.524 17 K N 0.895 121.260 120.400 -0.059 0.000 2.098 17 K HA 0.647 4.959 4.320 -0.014 0.000 0.244 17 K C 0.080 176.623 176.600 -0.095 0.000 1.014 17 K CA -0.083 56.164 56.287 -0.067 0.000 0.917 17 K CB 0.778 33.244 32.500 -0.057 0.000 1.072 17 K HN 0.146 nan 8.250 nan 0.000 0.477 18 T N 0.446 114.941 114.554 -0.098 0.000 2.824 18 T HA 0.372 4.714 4.350 -0.014 0.000 0.280 18 T C -0.704 173.917 174.700 -0.130 0.000 0.995 18 T CA -0.625 61.398 62.100 -0.127 0.000 1.009 18 T CB 1.474 70.274 68.868 -0.113 0.000 0.955 18 T HN 0.279 nan 8.240 nan 0.000 0.452 19 V N 2.912 122.723 119.914 -0.173 0.000 2.823 19 V HA 0.729 4.841 4.120 -0.014 0.000 0.312 19 V C -0.834 175.140 176.094 -0.201 0.000 1.072 19 V CA -0.382 61.816 62.300 -0.170 0.000 0.937 19 V CB 2.459 34.172 31.823 -0.184 0.000 1.013 19 V HN 0.945 nan 8.190 nan 0.000 0.430 20 T N 7.776 122.231 114.554 -0.163 0.000 2.977 20 T HA 0.518 4.860 4.350 -0.014 0.000 0.346 20 T C -0.292 174.318 174.700 -0.150 0.000 1.140 20 T CA 0.011 62.010 62.100 -0.169 0.000 1.040 20 T CB 0.227 69.027 68.868 -0.115 0.000 1.046 20 T HN 0.518 nan 8.240 nan 0.000 0.494 21 I N 3.774 124.212 120.570 -0.220 0.000 2.337 21 I HA 0.223 4.385 4.170 -0.014 0.000 0.291 21 I C 1.046 177.144 176.117 -0.032 0.000 1.046 21 I CA -0.342 60.878 61.300 -0.133 0.000 1.324 21 I CB 0.752 38.639 38.000 -0.188 0.000 1.409 21 I HN 0.567 nan 8.210 nan 0.000 0.494 22 S N 4.986 120.736 115.700 0.083 0.000 2.646 22 S HA 0.456 4.918 4.470 -0.014 0.000 0.276 22 S C -0.360 174.416 174.600 0.293 0.000 1.222 22 S CA -0.796 57.504 58.200 0.166 0.000 1.014 22 S CB 1.883 65.136 63.200 0.088 0.000 0.991 22 S HN 0.757 nan 8.310 nan 0.000 0.533 23 c N 2.889 121.659 118.600 0.284 0.000 3.123 23 c HA 0.546 5.108 4.570 -0.014 0.000 0.284 23 c C -0.150 173.989 174.090 0.082 0.000 1.076 23 c CA -0.263 56.168 56.329 0.171 0.000 1.416 23 c CB -0.935 41.615 42.510 0.067 0.000 1.841 23 c HN 0.944 nan 8.230 nan 0.000 0.501 24 T N 4.359 118.951 114.554 0.063 0.000 2.806 24 T HA 0.350 4.691 4.350 -0.014 0.000 0.290 24 T C -0.022 174.687 174.700 0.016 0.000 0.966 24 T CA -0.025 62.094 62.100 0.032 0.000 1.060 24 T CB 0.683 69.571 68.868 0.035 0.000 0.927 24 T HN 0.765 nan 8.240 nan 0.000 0.485 25 R N 2.438 122.923 120.500 -0.027 0.000 2.221 25 R HA 0.238 4.570 4.340 -0.014 0.000 0.327 25 R C 1.537 177.824 176.300 -0.022 0.000 1.033 25 R CA -0.291 55.777 56.100 -0.054 0.000 0.887 25 R CB 0.415 30.576 30.300 -0.232 0.000 1.057 25 R HN 0.743 nan 8.270 nan 0.000 0.455 26 S N 2.064 117.795 115.700 0.052 0.000 2.520 26 S HA -0.137 4.325 4.470 -0.014 0.000 0.249 26 S C 0.841 175.458 174.600 0.029 0.000 0.983 26 S CA 0.697 58.931 58.200 0.056 0.000 0.958 26 S CB -0.130 63.130 63.200 0.099 0.000 0.750 26 S HN 0.499 nan 8.310 nan 0.000 0.527 27 S N 0.590 116.205 115.700 -0.141 0.000 2.481 27 S HA 0.334 4.796 4.470 -0.014 0.000 0.276 27 S C 0.643 175.126 174.600 -0.194 0.000 1.247 27 S CA -0.750 57.368 58.200 -0.137 0.000 1.053 27 S CB 0.200 63.343 63.200 -0.096 0.000 0.925 27 S HN 0.498 nan 8.310 nan 0.000 0.491 28 I N 4.673 125.132 120.570 -0.185 0.000 3.241 28 I HA -0.017 4.145 4.170 -0.014 0.000 0.280 28 I C 1.772 177.803 176.117 -0.144 0.000 1.320 28 I CA 0.856 62.034 61.300 -0.204 0.000 1.413 28 I CB -0.314 37.595 38.000 -0.151 0.000 1.060 28 I HN 0.818 nan 8.210 nan 0.000 0.500 29 A N -0.058 122.691 122.820 -0.118 0.000 2.095 29 A HA -0.003 4.309 4.320 -0.014 0.000 0.212 29 A C 1.757 179.260 177.584 -0.135 0.000 1.162 29 A CA 0.466 52.444 52.037 -0.099 0.000 0.753 29 A CB -0.553 18.406 19.000 -0.068 0.000 0.840 29 A HN 0.496 nan 8.150 nan 0.000 0.468 30 N N 0.534 119.151 118.700 -0.138 0.000 2.609 30 N HA -0.036 4.696 4.740 -0.014 0.000 0.190 30 N C -0.616 174.791 175.510 -0.172 0.000 1.157 30 N CA 0.279 53.245 53.050 -0.139 0.000 0.918 30 N CB 0.049 38.474 38.487 -0.103 0.000 0.978 30 N HN 0.373 nan 8.380 nan 0.000 0.448 31 N N -0.423 118.164 118.700 -0.188 0.000 2.396 31 N HA 0.160 4.892 4.740 -0.014 0.000 0.275 31 N C -1.362 174.050 175.510 -0.163 0.000 1.218 31 N CA -0.508 52.438 53.050 -0.173 0.000 0.812 31 N CB 1.082 39.558 38.487 -0.019 0.000 1.592 31 N HN -0.099 nan 8.380 nan 0.000 0.480 32 Y N 0.145 120.433 120.300 -0.021 0.000 2.379 32 Y HA 0.225 4.767 4.550 -0.014 0.000 0.337 32 Y C 0.737 176.539 175.900 -0.164 0.000 1.238 32 Y CA -0.071 57.981 58.100 -0.079 0.000 1.405 32 Y CB 0.618 39.001 38.460 -0.129 0.000 1.310 32 Y HN 0.061 nan 8.280 nan 0.000 0.569 33 V N 3.241 123.199 119.914 0.074 0.000 2.487 33 V HA 0.360 4.471 4.120 -0.014 0.000 0.298 33 V C -0.584 175.559 176.094 0.082 0.000 1.028 33 V CA -0.962 61.286 62.300 -0.087 0.000 0.860 33 V CB 1.233 33.024 31.823 -0.053 0.000 0.991 33 V HN 0.802 nan 8.190 nan 0.000 0.427 34 H N 2.340 121.371 119.070 -0.064 0.000 2.670 34 H HA 0.548 5.096 4.556 -0.014 0.000 0.361 34 H C -1.541 173.760 175.328 -0.046 0.000 1.169 34 H CA -0.725 55.380 56.048 0.095 0.000 1.198 34 H CB 2.162 32.050 29.762 0.210 0.000 1.700 34 H HN 0.572 nan 8.280 nan 0.000 0.542 35 W N 2.195 123.699 121.300 0.340 0.000 2.839 35 W HA 0.272 4.926 4.660 -0.011 0.000 0.334 35 W C -1.227 175.491 176.519 0.332 0.000 1.064 35 W CA -0.799 56.709 57.345 0.271 0.000 1.236 35 W CB 1.096 30.694 29.460 0.230 0.000 1.405 35 W HN 0.473 nan 8.180 nan 0.000 0.478 36 Y N 0.103 120.689 120.300 0.478 0.000 2.536 36 Y HA 0.666 5.210 4.550 -0.011 0.000 0.347 36 Y C -0.797 175.271 175.900 0.280 0.000 1.000 36 Y CA -1.909 56.387 58.100 0.326 0.000 1.051 36 Y CB 1.483 40.088 38.460 0.241 0.000 1.259 36 Y HN 0.450 nan 8.280 nan 0.000 0.468 37 Q N 2.569 122.548 119.800 0.298 0.000 2.282 37 Q HA 0.356 4.688 4.340 -0.014 0.000 0.260 37 Q C -1.576 174.482 176.000 0.097 0.000 0.964 37 Q CA -0.880 54.877 55.803 -0.076 0.000 0.880 37 Q CB 1.786 30.434 28.738 -0.151 0.000 1.286 37 Q HN 0.919 nan 8.270 nan 0.000 0.445 38 Q N 4.205 124.010 119.800 0.008 0.000 2.337 38 Q HA 0.304 4.636 4.340 -0.014 0.000 0.264 38 Q C -0.871 175.136 176.000 0.011 0.000 1.007 38 Q CA -0.774 55.096 55.803 0.112 0.000 0.727 38 Q CB 0.986 29.908 28.738 0.306 0.000 1.256 38 Q HN 0.579 nan 8.270 nan 0.000 0.467 39 R N 2.927 123.430 120.500 0.005 0.000 2.944 39 R HA 0.064 4.396 4.340 -0.014 0.000 0.279 39 R C -1.461 174.852 176.300 0.022 0.000 1.048 39 R CA -1.052 55.051 56.100 0.005 0.000 1.196 39 R CB -0.370 29.939 30.300 0.014 0.000 1.134 39 R HN 0.601 nan 8.270 nan 0.000 0.525 40 P HA -0.175 nan 4.420 nan 0.000 0.206 40 P C 0.489 177.807 177.300 0.030 0.000 1.142 40 P CA 1.687 64.803 63.100 0.027 0.000 0.946 40 P CB -0.076 31.639 31.700 0.025 0.000 0.777 41 G N -0.753 108.061 108.800 0.024 0.000 3.963 41 G HA2 0.539 4.491 3.960 -0.014 0.000 0.315 41 G HA3 0.539 4.491 3.960 -0.014 0.000 0.315 41 G C -0.055 174.855 174.900 0.017 0.000 1.254 41 G CA 0.577 45.689 45.100 0.020 0.000 1.395 41 G HN 0.677 nan 8.290 nan 0.000 0.538 42 S N 0.078 115.791 115.700 0.021 0.000 2.625 42 S HA 0.827 5.289 4.470 -0.014 0.000 0.271 42 S C 0.043 174.653 174.600 0.017 0.000 1.161 42 S CA -0.406 57.803 58.200 0.016 0.000 0.820 42 S CB 1.038 64.248 63.200 0.016 0.000 1.137 42 S HN 1.119 nan 8.310 nan 0.000 0.470 43 S N 0.956 116.658 115.700 0.003 0.000 2.585 43 S HA 0.795 5.257 4.470 -0.014 0.000 0.277 43 S C -2.951 171.648 174.600 -0.001 0.000 1.241 43 S CA -1.074 57.118 58.200 -0.012 0.000 1.041 43 S CB 0.562 63.743 63.200 -0.032 0.000 0.987 43 S HN 0.429 nan 8.310 nan 0.000 0.512 44 P HA 0.344 nan 4.420 nan 0.000 0.269 44 P C -0.520 176.762 177.300 -0.031 0.000 1.215 44 P CA -0.110 62.983 63.100 -0.010 0.000 0.780 44 P CB 0.639 32.109 31.700 -0.383 0.000 0.898 45 T N 0.623 115.219 114.554 0.070 0.000 2.933 45 T HA 0.374 4.716 4.350 -0.014 0.000 0.305 45 T C -0.768 174.008 174.700 0.127 0.000 1.092 45 T CA -0.494 61.628 62.100 0.037 0.000 1.008 45 T CB 0.551 69.423 68.868 0.008 0.000 1.102 45 T HN 0.187 nan 8.240 nan 0.000 0.469 46 T N 3.205 117.809 114.554 0.084 0.000 2.884 46 T HA 0.325 4.667 4.350 -0.014 0.000 0.298 46 T C 1.633 176.394 174.700 0.102 0.000 0.998 46 T CA -0.198 61.994 62.100 0.153 0.000 1.124 46 T CB 0.977 69.884 68.868 0.065 0.000 0.931 46 T HN 0.652 nan 8.240 nan 0.000 0.531 47 V N 0.797 120.811 119.914 0.167 0.000 3.570 47 V HA 0.525 4.637 4.120 -0.014 0.000 0.257 47 V C 0.364 176.542 176.094 0.142 0.000 1.272 47 V CA 0.251 62.571 62.300 0.033 0.000 1.079 47 V CB -0.165 31.594 31.823 -0.107 0.000 0.829 47 V HN 0.724 nan 8.190 nan 0.000 0.454 48 I N 0.490 121.237 120.570 0.296 0.000 2.571 48 I HA 0.526 4.688 4.170 -0.014 0.000 0.289 48 I C -1.624 174.743 176.117 0.417 0.000 1.115 48 I CA -0.476 61.036 61.300 0.353 0.000 1.045 48 I CB 2.729 40.978 38.000 0.414 0.000 1.238 48 I HN 0.123 nan 8.210 nan 0.000 0.424 49 F N 5.139 125.175 119.950 0.143 0.000 2.508 49 F HA 0.431 4.950 4.527 -0.014 0.000 0.325 49 F C 0.408 176.273 175.800 0.109 0.000 1.090 49 F CA -0.669 57.308 58.000 -0.038 0.000 0.945 49 F CB 1.141 40.034 39.000 -0.178 0.000 1.156 49 F HN 0.590 nan 8.300 nan 0.000 0.463 50 E N 5.425 125.337 120.200 -0.481 0.000 2.240 50 E HA -0.297 4.045 4.350 -0.014 0.000 0.194 50 E C -0.119 176.578 176.600 0.162 0.000 1.385 50 E CA 0.816 56.938 56.400 -0.463 0.000 0.686 50 E CB -0.952 28.013 29.700 -1.226 0.000 1.125 50 E HN 0.826 nan 8.360 nan 0.000 0.359 51 D N -1.005 119.574 120.400 0.297 0.000 3.587 51 D HA -0.249 4.383 4.640 -0.014 0.000 0.199 51 D C 0.653 177.132 176.300 0.297 0.000 1.393 51 D CA 2.406 56.592 54.000 0.311 0.000 2.278 51 D CB -1.154 39.811 40.800 0.275 0.000 1.271 51 D HN 0.639 nan 8.370 nan 0.000 0.427 52 D N -0.888 119.670 120.400 0.264 0.000 2.615 52 D HA 0.155 4.786 4.640 -0.014 0.000 0.274 52 D C -0.396 175.927 176.300 0.038 0.000 1.512 52 D CA -0.292 53.786 54.000 0.130 0.000 0.803 52 D CB -0.646 40.175 40.800 0.036 0.000 1.182 52 D HN 0.259 nan 8.370 nan 0.000 0.473 53 H N 0.857 120.000 119.070 0.122 0.000 2.502 53 H HA 0.478 5.026 4.556 -0.013 0.000 0.327 53 H C -0.155 175.260 175.328 0.144 0.000 1.099 53 H CA -0.357 55.765 56.048 0.122 0.000 1.323 53 H CB 1.251 31.095 29.762 0.135 0.000 1.450 53 H HN -0.041 nan 8.280 nan 0.000 0.502 54 R N 4.685 125.300 120.500 0.192 0.000 2.246 54 R HA 0.269 4.601 4.340 -0.014 0.000 0.332 54 R C -2.496 173.872 176.300 0.113 0.000 0.974 54 R CA -1.910 54.275 56.100 0.142 0.000 0.837 54 R CB 0.516 30.879 30.300 0.104 0.000 1.145 54 R HN 0.539 nan 8.270 nan 0.000 0.467 55 P HA -0.059 nan 4.420 nan 0.000 0.267 55 P C -0.456 176.849 177.300 0.008 0.000 1.200 55 P CA -0.085 63.028 63.100 0.021 0.000 0.772 55 P CB 1.096 32.773 31.700 -0.037 0.000 0.855 56 S N 1.086 116.785 115.700 -0.002 0.000 2.593 56 S HA 0.252 4.713 4.470 -0.014 0.000 0.300 56 S C 1.505 176.099 174.600 -0.010 0.000 1.267 56 S CA 1.189 59.388 58.200 -0.001 0.000 1.065 56 S CB -1.089 62.105 63.200 -0.008 0.000 0.807 56 S HN 0.926 nan 8.310 nan 0.000 0.499 57 G N 3.010 111.810 108.800 -0.000 0.000 2.308 57 G HA2 -0.236 3.716 3.960 -0.014 0.000 0.221 57 G HA3 -0.236 3.716 3.960 -0.014 0.000 0.221 57 G C 0.083 174.980 174.900 -0.004 0.000 1.032 57 G CA -0.063 45.035 45.100 -0.004 0.000 0.623 57 G HN 1.144 nan 8.290 nan 0.000 0.506 58 V N 4.736 124.641 119.914 -0.014 0.000 2.470 58 V HA 0.402 4.514 4.120 -0.014 0.000 0.276 58 V C -1.030 175.093 176.094 0.049 0.000 1.040 58 V CA -0.989 61.288 62.300 -0.039 0.000 1.008 58 V CB 1.035 32.802 31.823 -0.093 0.000 0.990 58 V HN 0.367 nan 8.190 nan 0.000 0.477 59 P HA 0.024 nan 4.420 nan 0.000 0.266 59 P C 0.024 177.461 177.300 0.229 0.000 1.195 59 P CA -0.086 63.125 63.100 0.185 0.000 0.768 59 P CB 0.634 32.481 31.700 0.245 0.000 0.838 60 D N 2.609 123.088 120.400 0.131 0.000 2.392 60 D HA -0.172 4.460 4.640 -0.014 0.000 0.228 60 D C 1.545 177.890 176.300 0.075 0.000 1.003 60 D CA 0.573 54.634 54.000 0.102 0.000 0.917 60 D CB -0.537 40.294 40.800 0.052 0.000 0.890 60 D HN 0.491 nan 8.370 nan 0.000 0.532 61 R N -0.294 120.249 120.500 0.071 0.000 2.235 61 R HA 0.002 4.334 4.340 -0.014 0.000 0.213 61 R C -0.210 175.963 176.300 -0.211 0.000 1.059 61 R CA 0.214 56.260 56.100 -0.089 0.000 0.997 61 R CB -0.465 29.739 30.300 -0.160 0.000 0.884 61 R HN 0.056 nan 8.270 nan 0.000 0.462 62 F N 2.007 121.933 119.950 -0.041 0.000 2.411 62 F HA 0.305 4.827 4.527 -0.008 0.000 0.350 62 F C 0.254 176.013 175.800 -0.069 0.000 1.114 62 F CA -0.335 57.626 58.000 -0.066 0.000 1.135 62 F CB 1.742 40.731 39.000 -0.018 0.000 1.120 62 F HN 0.080 nan 8.300 nan 0.000 0.495 63 S N 1.548 117.261 115.700 0.021 0.000 2.540 63 S HA 0.884 5.346 4.470 -0.014 0.000 0.275 63 S C -0.676 173.878 174.600 -0.078 0.000 1.123 63 S CA -0.857 57.338 58.200 -0.009 0.000 0.907 63 S CB 1.664 64.842 63.200 -0.037 0.000 1.081 63 S HN 0.896 nan 8.310 nan 0.000 0.476 64 G N 0.732 109.522 108.800 -0.018 0.000 2.448 64 G HA2 0.733 4.684 3.960 -0.014 0.000 0.324 64 G HA3 0.733 4.684 3.960 -0.014 0.000 0.324 64 G C -0.431 174.497 174.900 0.047 0.000 1.203 64 G CA -0.411 44.682 45.100 -0.011 0.000 0.954 64 G HN 1.493 nan 8.290 nan 0.000 0.480 65 S N -0.310 115.434 115.700 0.074 0.000 2.819 65 S HA 0.769 5.231 4.470 -0.014 0.000 0.299 65 S C 0.198 174.872 174.600 0.123 0.000 1.192 65 S CA 0.001 58.247 58.200 0.076 0.000 0.847 65 S CB 1.797 65.011 63.200 0.024 0.000 1.224 65 S HN 0.436 nan 8.310 nan 0.000 0.537 66 T N 0.900 115.453 114.554 -0.002 0.000 3.313 66 T HA 0.161 4.503 4.350 -0.014 0.000 0.266 66 T C 2.045 176.736 174.700 -0.014 0.000 0.987 66 T CA 0.672 62.765 62.100 -0.013 0.000 1.086 66 T CB -0.730 68.131 68.868 -0.013 0.000 1.159 66 T HN 0.774 nan 8.240 nan 0.000 0.450 67 S N 2.746 118.440 115.700 -0.009 0.000 2.383 67 S HA -0.123 4.338 4.470 -0.014 0.000 0.229 67 S C 2.049 176.644 174.600 -0.009 0.000 1.030 67 S CA 1.684 59.879 58.200 -0.009 0.000 1.002 67 S CB -0.637 62.560 63.200 -0.006 0.000 0.829 67 S HN 0.525 nan 8.310 nan 0.000 0.467 68 S N 0.767 116.464 115.700 -0.005 0.000 2.556 68 S HA 0.206 4.668 4.470 -0.014 0.000 0.216 68 S C 0.615 175.209 174.600 -0.009 0.000 0.970 68 S CA 0.253 58.451 58.200 -0.003 0.000 0.912 68 S CB -0.854 62.349 63.200 0.004 0.000 0.790 68 S HN 0.563 nan 8.310 nan 0.000 0.504 69 N N 1.519 120.208 118.700 -0.019 0.000 2.727 69 N HA -0.197 4.534 4.740 -0.014 0.000 0.249 69 N C -0.318 175.171 175.510 -0.035 0.000 1.048 69 N CA 0.892 53.919 53.050 -0.039 0.000 0.714 69 N CB -1.509 36.948 38.487 -0.051 0.000 0.959 69 N HN 0.849 nan 8.380 nan 0.000 0.544 70 S N -1.928 113.768 115.700 -0.006 0.000 2.704 70 S HA 0.934 5.396 4.470 -0.014 0.000 0.296 70 S C -0.489 174.147 174.600 0.059 0.000 1.138 70 S CA -0.351 57.862 58.200 0.022 0.000 0.875 70 S CB 2.299 65.524 63.200 0.041 0.000 1.151 70 S HN 0.680 nan 8.310 nan 0.000 0.500 71 A N 0.555 123.450 122.820 0.126 0.000 2.413 71 A HA 0.906 5.218 4.320 -0.014 0.000 0.307 71 A C -0.556 177.251 177.584 0.371 0.000 1.087 71 A CA -0.771 51.407 52.037 0.235 0.000 0.750 71 A CB 1.692 20.849 19.000 0.261 0.000 1.296 71 A HN 0.908 nan 8.150 nan 0.000 0.423 72 S N -0.151 115.732 115.700 0.305 0.000 2.541 72 S HA 0.600 5.062 4.470 -0.014 0.000 0.280 72 S C -1.431 172.971 174.600 -0.330 0.000 1.112 72 S CA -0.428 57.822 58.200 0.083 0.000 0.925 72 S CB 1.559 64.751 63.200 -0.014 0.000 1.067 72 S HN 0.963 nan 8.310 nan 0.000 0.479 73 L N 2.983 123.670 121.223 -0.894 0.000 2.294 73 L HA 0.631 4.963 4.340 -0.014 0.000 0.283 73 L C -0.587 175.935 176.870 -0.581 0.000 1.015 73 L CA 0.386 54.568 54.840 -1.096 0.000 0.831 73 L CB 0.824 41.812 42.059 -1.785 0.000 1.217 73 L HN 0.640 nan 8.230 nan 0.000 0.420 74 T N 6.349 120.669 114.554 -0.389 0.000 2.824 74 T HA 0.627 4.969 4.350 -0.014 0.000 0.280 74 T C -0.182 174.310 174.700 -0.346 0.000 0.995 74 T CA -0.178 61.736 62.100 -0.309 0.000 1.009 74 T CB 1.127 69.871 68.868 -0.207 0.000 0.955 74 T HN 0.423 nan 8.240 nan 0.000 0.452 75 I N 2.488 122.820 120.570 -0.395 0.000 2.411 75 I HA 0.298 4.460 4.170 -0.014 0.000 0.284 75 I C -0.060 175.844 176.117 -0.354 0.000 1.012 75 I CA -0.641 60.342 61.300 -0.528 0.000 1.119 75 I CB 1.714 39.300 38.000 -0.690 0.000 1.261 75 I HN 0.514 nan 8.210 nan 0.000 0.448 76 S N 3.947 119.467 115.700 -0.298 0.000 2.480 76 S HA 0.543 5.004 4.470 -0.014 0.000 0.286 76 S C 0.684 175.179 174.600 -0.175 0.000 1.180 76 S CA -0.303 57.781 58.200 -0.193 0.000 1.075 76 S CB 1.512 64.629 63.200 -0.140 0.000 0.996 76 S HN 1.050 nan 8.310 nan 0.000 0.487 77 G N 2.935 111.655 108.800 -0.133 0.000 2.353 77 G HA2 -0.218 3.734 3.960 -0.014 0.000 0.294 77 G HA3 -0.218 3.734 3.960 -0.014 0.000 0.294 77 G C -0.075 174.758 174.900 -0.111 0.000 1.077 77 G CA -0.470 44.569 45.100 -0.101 0.000 1.098 77 G HN 0.664 nan 8.290 nan 0.000 0.511 78 L N -0.770 120.377 121.223 -0.127 0.000 2.581 78 L HA 0.107 4.439 4.340 -0.014 0.000 0.299 78 L C 1.137 177.974 176.870 -0.055 0.000 1.261 78 L CA 0.906 55.678 54.840 -0.114 0.000 0.866 78 L CB 0.254 42.256 42.059 -0.095 0.000 1.113 78 L HN 0.360 nan 8.230 nan 0.000 0.514 79 K N -0.066 120.320 120.400 -0.024 0.000 2.395 79 K HA 0.270 4.582 4.320 -0.014 0.000 0.247 79 K C 0.871 177.491 176.600 0.033 0.000 0.973 79 K CA -0.327 55.967 56.287 0.012 0.000 0.828 79 K CB 1.974 34.494 32.500 0.033 0.000 1.272 79 K HN 0.675 nan 8.250 nan 0.000 0.439 80 T N -2.009 112.565 114.554 0.034 0.000 2.803 80 T HA -0.218 4.124 4.350 -0.014 0.000 0.269 80 T C 1.463 176.202 174.700 0.064 0.000 1.052 80 T CA 1.672 63.797 62.100 0.041 0.000 1.136 80 T CB -0.311 68.576 68.868 0.032 0.000 0.864 80 T HN 0.815 nan 8.240 nan 0.000 0.467 81 E N 1.638 121.882 120.200 0.073 0.000 2.331 81 E HA -0.206 4.135 4.350 -0.014 0.000 0.199 81 E C 0.932 177.616 176.600 0.140 0.000 1.008 81 E CA 1.385 57.840 56.400 0.091 0.000 0.843 81 E CB -0.460 29.294 29.700 0.090 0.000 0.761 81 E HN 0.484 nan 8.360 nan 0.000 0.507 82 D N 1.346 121.848 120.400 0.170 0.000 2.349 82 D HA -0.036 4.596 4.640 -0.014 0.000 0.224 82 D C 0.112 176.577 176.300 0.275 0.000 1.029 82 D CA 0.288 54.458 54.000 0.282 0.000 0.879 82 D CB -0.145 40.796 40.800 0.235 0.000 0.906 82 D HN 0.395 nan 8.370 nan 0.000 0.528 83 E N 0.765 121.064 120.200 0.165 0.000 2.415 83 E HA 0.296 4.638 4.350 -0.014 0.000 0.260 83 E C -0.481 176.190 176.600 0.118 0.000 1.016 83 E CA -0.223 56.260 56.400 0.139 0.000 0.924 83 E CB 0.362 30.112 29.700 0.082 0.000 0.961 83 E HN 0.133 nan 8.360 nan 0.000 0.459 84 A N 4.548 127.442 122.820 0.124 0.000 2.361 84 A HA 0.252 4.563 4.320 -0.014 0.000 0.297 84 A C -1.661 175.869 177.584 -0.090 0.000 1.036 84 A CA -0.902 51.112 52.037 -0.038 0.000 0.589 84 A CB 0.902 19.780 19.000 -0.203 0.000 1.418 84 A HN 0.621 nan 8.150 nan 0.000 0.539 85 D N 0.127 120.408 120.400 -0.198 0.000 2.177 85 D HA 0.596 5.228 4.640 -0.014 0.000 0.247 85 D C -1.510 174.514 176.300 -0.460 0.000 1.063 85 D CA 0.761 54.625 54.000 -0.228 0.000 0.867 85 D CB 1.059 41.779 40.800 -0.132 0.000 1.168 85 D HN 0.353 nan 8.370 nan 0.000 0.445 86 Y N 1.100 121.225 120.300 -0.293 0.000 2.376 86 Y HA 0.353 4.897 4.550 -0.010 0.000 0.340 86 Y C -0.619 175.051 175.900 -0.383 0.000 0.965 86 Y CA -0.847 57.159 58.100 -0.157 0.000 1.078 86 Y CB 1.386 39.879 38.460 0.054 0.000 1.193 86 Y HN 0.225 nan 8.280 nan 0.000 0.452 87 Y N 1.655 121.881 120.300 -0.123 0.000 2.391 87 Y HA 0.531 5.075 4.550 -0.010 0.000 0.341 87 Y C 0.067 175.799 175.900 -0.280 0.000 0.965 87 Y CA -1.526 56.428 58.100 -0.243 0.000 1.067 87 Y CB 1.303 39.446 38.460 -0.529 0.000 1.199 87 Y HN 0.759 nan 8.280 nan 0.000 0.450 88 c N 1.166 119.558 118.600 -0.347 0.000 2.382 88 c HA 0.853 5.415 4.570 -0.014 0.000 0.363 88 c C -0.639 173.158 174.090 -0.488 0.000 1.213 88 c CA -0.650 55.102 56.329 -0.961 0.000 2.363 88 c CB 0.665 42.221 42.510 -1.591 0.000 2.397 88 c HN 0.879 nan 8.230 nan 0.000 0.573 89 Q N 1.240 120.715 119.800 -0.541 0.000 2.345 89 Q HA 0.706 5.037 4.340 -0.014 0.000 0.275 89 Q C -0.690 174.902 176.000 -0.680 0.000 1.063 89 Q CA -0.149 55.281 55.803 -0.622 0.000 0.819 89 Q CB 2.306 30.661 28.738 -0.637 0.000 1.356 89 Q HN 0.928 nan 8.270 nan 0.000 0.418 90 S N 0.398 115.624 115.700 -0.791 0.000 2.819 90 S HA 0.781 5.243 4.470 -0.014 0.000 0.299 90 S C -1.937 172.040 174.600 -1.038 0.000 1.192 90 S CA -0.296 57.462 58.200 -0.735 0.000 0.847 90 S CB 0.996 64.038 63.200 -0.264 0.000 1.224 90 S HN 0.477 nan 8.310 nan 0.000 0.537 91 Y N 0.282 120.634 120.300 0.087 0.000 2.669 91 Y HA 0.707 5.249 4.550 -0.013 0.000 0.335 91 Y C -0.375 175.676 175.900 0.252 0.000 1.116 91 Y CA -0.706 57.460 58.100 0.109 0.000 1.081 91 Y CB 1.454 39.911 38.460 -0.004 0.000 1.297 91 Y HN 0.784 nan 8.280 nan 0.000 0.484 92 D N -2.146 118.453 120.400 0.333 0.000 2.626 92 D HA 0.359 4.991 4.640 -0.014 0.000 0.278 92 D C 0.933 177.321 176.300 0.146 0.000 1.211 92 D CA 0.398 54.555 54.000 0.262 0.000 0.903 92 D CB 0.398 41.328 40.800 0.216 0.000 1.408 92 D HN 0.699 nan 8.370 nan 0.000 0.454 93 H N 0.572 119.701 119.070 0.099 0.000 2.314 93 H HA -0.193 4.354 4.556 -0.014 0.000 0.288 93 H C 0.981 176.339 175.328 0.050 0.000 1.091 93 H CA 2.565 58.648 56.048 0.058 0.000 1.155 93 H CB -0.919 28.869 29.762 0.042 0.000 1.362 93 H HN 0.541 nan 8.280 nan 0.000 0.530 94 N N 0.945 119.671 118.700 0.044 0.000 2.535 94 N HA 0.297 5.029 4.740 -0.014 0.000 0.294 94 N C -1.036 174.499 175.510 0.042 0.000 1.408 94 N CA -0.021 53.051 53.050 0.037 0.000 0.927 94 N CB 0.314 38.814 38.487 0.022 0.000 1.276 94 N HN 0.646 nan 8.380 nan 0.000 0.505 95 N N 0.396 119.138 118.700 0.070 0.000 3.452 95 N HA -0.010 4.722 4.740 -0.014 0.000 0.231 95 N C -2.015 173.577 175.510 0.137 0.000 1.264 95 N CA -0.573 52.522 53.050 0.074 0.000 0.928 95 N CB 1.188 39.677 38.487 0.003 0.000 1.547 95 N HN 0.022 nan 8.380 nan 0.000 0.509 96 Q N 1.882 121.774 119.800 0.153 0.000 2.271 96 Q HA 0.656 4.988 4.340 -0.014 0.000 0.258 96 Q C -1.373 174.580 176.000 -0.078 0.000 0.936 96 Q CA -0.608 55.252 55.803 0.096 0.000 0.909 96 Q CB 1.155 30.049 28.738 0.261 0.000 1.253 96 Q HN 0.424 nan 8.270 nan 0.000 0.440 97 V N 4.897 124.627 119.914 -0.306 0.000 2.495 97 V HA 0.489 4.601 4.120 -0.014 0.000 0.298 97 V C -0.799 175.156 176.094 -0.231 0.000 1.031 97 V CA -0.599 61.574 62.300 -0.212 0.000 0.871 97 V CB 1.124 32.696 31.823 -0.417 0.000 0.988 97 V HN 0.662 nan 8.190 nan 0.000 0.432 98 F N 1.672 121.564 119.950 -0.097 0.000 2.470 98 F HA 0.758 5.276 4.527 -0.015 0.000 0.329 98 F C 1.025 176.821 175.800 -0.005 0.000 1.072 98 F CA -0.499 57.476 58.000 -0.041 0.000 0.989 98 F CB 1.520 40.523 39.000 0.005 0.000 1.193 98 F HN 0.605 nan 8.300 nan 0.000 0.481 99 G N 0.156 109.063 108.800 0.178 0.000 2.599 99 G HA2 0.387 4.339 3.960 -0.014 0.000 0.264 99 G HA3 0.387 4.339 3.960 -0.014 0.000 0.264 99 G C 0.977 176.016 174.900 0.231 0.000 1.200 99 G CA -0.255 44.921 45.100 0.127 0.000 0.896 99 G HN 0.918 nan 8.290 nan 0.000 0.536 100 G N -1.150 107.745 108.800 0.157 0.000 2.471 100 G HA2 0.436 4.387 3.960 -0.014 0.000 0.219 100 G HA3 0.436 4.387 3.960 -0.014 0.000 0.219 100 G C 1.001 175.983 174.900 0.136 0.000 1.125 100 G CA 1.027 46.224 45.100 0.162 0.000 0.775 100 G HN 2.021 nan 8.290 nan 0.000 0.548 101 G N -2.231 106.555 108.800 -0.023 0.000 2.697 101 G HA2 0.219 4.171 3.960 -0.014 0.000 0.686 101 G HA3 0.219 4.171 3.960 -0.014 0.000 0.686 101 G C -0.660 174.055 174.900 -0.309 0.000 1.179 101 G CA -0.357 44.439 45.100 -0.506 0.000 0.765 101 G HN 0.613 nan 8.290 nan 0.000 0.649 102 T N 1.824 116.198 114.554 -0.301 0.000 2.881 102 T HA 0.497 4.839 4.350 -0.014 0.000 0.291 102 T C 0.153 174.795 174.700 -0.097 0.000 0.990 102 T CA -0.624 61.397 62.100 -0.132 0.000 0.976 102 T CB 1.586 70.457 68.868 0.005 0.000 0.970 102 T HN 0.713 nan 8.240 nan 0.000 0.438 103 K N 3.795 124.114 120.400 -0.135 0.000 2.284 103 K HA 0.419 4.731 4.320 -0.014 0.000 0.287 103 K C -0.755 175.857 176.600 0.020 0.000 1.081 103 K CA -0.711 55.539 56.287 -0.061 0.000 0.910 103 K CB 0.306 32.748 32.500 -0.098 0.000 1.088 103 K HN 0.337 nan 8.250 nan 0.000 0.478 104 L N 4.408 125.693 121.223 0.103 0.000 2.272 104 L HA 0.374 4.706 4.340 -0.014 0.000 0.289 104 L C -0.984 175.938 176.870 0.087 0.000 1.032 104 L CA 0.287 55.188 54.840 0.101 0.000 0.810 104 L CB 1.662 43.820 42.059 0.164 0.000 1.205 104 L HN 0.547 nan 8.230 nan 0.000 0.422 105 T N 4.621 119.204 114.554 0.049 0.000 2.794 105 T HA 0.554 4.896 4.350 -0.014 0.000 0.280 105 T C -0.585 174.134 174.700 0.032 0.000 0.987 105 T CA -0.377 61.748 62.100 0.043 0.000 0.993 105 T CB 1.481 70.368 68.868 0.032 0.000 0.939 105 T HN 0.358 nan 8.240 nan 0.000 0.449 106 V N 5.139 125.074 119.914 0.035 0.000 2.370 106 V HA 0.304 4.416 4.120 -0.014 0.000 0.279 106 V C 0.317 176.421 176.094 0.017 0.000 1.029 106 V CA -0.643 61.670 62.300 0.022 0.000 0.870 106 V CB 1.002 32.843 31.823 0.030 0.000 0.984 106 V HN 0.764 nan 8.190 nan 0.000 0.451 107 L N 5.812 127.040 121.223 0.008 0.000 2.648 107 L HA 0.536 4.867 4.340 -0.014 0.000 0.238 107 L C 0.920 177.793 176.870 0.005 0.000 1.316 107 L CA 0.125 54.969 54.840 0.007 0.000 1.241 107 L CB -0.356 41.705 42.059 0.003 0.000 1.499 107 L HN 0.777 nan 8.230 nan 0.000 0.411 108 G N 0.000 108.805 108.800 0.008 0.000 5.446 108 G HA2 0.000 3.952 3.960 -0.014 0.000 0.244 108 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 108 G CA 0.000 45.104 45.100 0.007 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925