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 1age_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.136 176.117 0.032 0.000 1.063 1 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 1 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 2 Q N 2.222 122.065 119.800 0.072 0.000 2.289 2 Q HA 0.685 5.025 4.340 0.000 0.000 0.270 2 Q C -1.466 174.641 176.000 0.177 0.000 1.038 2 Q CA -0.901 54.996 55.803 0.158 0.000 0.812 2 Q CB 3.074 31.886 28.738 0.123 0.000 1.300 2 Q HN 0.615 nan 8.270 nan 0.000 0.427 3 R N 0.891 121.556 120.500 0.275 0.000 2.561 3 R HA 0.439 4.779 4.340 0.000 0.000 0.297 3 R C -0.697 175.769 176.300 0.277 0.000 0.969 3 R CA -0.621 55.617 56.100 0.231 0.000 0.879 3 R CB 2.347 32.766 30.300 0.198 0.000 1.178 3 R HN 0.413 nan 8.270 nan 0.000 0.445 4 T N 3.875 118.545 114.554 0.194 0.000 2.897 4 T HA 0.305 4.655 4.350 0.000 0.000 0.294 4 T C -2.133 172.621 174.700 0.091 0.000 1.004 4 T CA -1.778 60.411 62.100 0.149 0.000 1.106 4 T CB 0.770 69.715 68.868 0.128 0.000 0.949 4 T HN 0.331 nan 8.240 nan 0.000 0.520 5 P HA 0.227 nan 4.420 nan 0.000 0.271 5 P C -0.876 176.451 177.300 0.044 0.000 1.216 5 P CA -0.311 62.812 63.100 0.038 0.000 0.776 5 P CB 0.630 32.199 31.700 -0.219 0.000 0.881 6 K N 2.883 123.333 120.400 0.083 0.000 2.143 6 K HA 0.528 4.848 4.320 0.000 0.000 0.272 6 K C 0.014 176.653 176.600 0.065 0.000 1.001 6 K CA -0.574 55.757 56.287 0.072 0.000 0.915 6 K CB 0.823 33.373 32.500 0.083 0.000 1.047 6 K HN 0.457 nan 8.250 nan 0.000 0.458 7 I N 2.613 123.230 120.570 0.077 0.000 2.466 7 I HA 0.204 4.374 4.170 0.000 0.000 0.289 7 I C -0.611 175.605 176.117 0.164 0.000 1.026 7 I CA -0.698 60.659 61.300 0.096 0.000 1.078 7 I CB 1.889 39.922 38.000 0.054 0.000 1.249 7 I HN 0.407 nan 8.210 nan 0.000 0.429 8 Q N 5.483 125.442 119.800 0.265 0.000 2.321 8 Q HA 0.593 4.934 4.340 0.000 0.000 0.270 8 Q C -1.369 174.925 176.000 0.490 0.000 1.032 8 Q CA -0.789 55.230 55.803 0.360 0.000 0.784 8 Q CB 3.511 32.464 28.738 0.358 0.000 1.264 8 Q HN 0.411 nan 8.270 nan 0.000 0.448 9 V N 3.710 123.888 119.914 0.440 0.000 2.448 9 V HA 0.642 4.762 4.120 0.000 0.000 0.295 9 V C -0.915 175.518 176.094 0.566 0.000 1.025 9 V CA -0.682 61.820 62.300 0.338 0.000 0.859 9 V CB 0.261 32.243 31.823 0.264 0.000 0.988 9 V HN 0.763 nan 8.190 nan 0.000 0.431 10 Y N 1.483 121.882 120.300 0.165 0.000 2.779 10 Y HA 0.778 5.328 4.550 0.000 0.000 0.340 10 Y C -0.376 175.504 175.900 -0.034 0.000 1.252 10 Y CA -1.289 56.958 58.100 0.246 0.000 1.072 10 Y CB 0.902 39.486 38.460 0.208 0.000 1.343 10 Y HN 0.563 nan 8.280 nan 0.000 0.450 11 S N 0.412 116.242 115.700 0.218 0.000 2.593 11 S HA 0.485 4.956 4.470 0.000 0.000 0.297 11 S C 0.659 175.344 174.600 0.141 0.000 1.112 11 S CA -0.598 57.635 58.200 0.055 0.000 1.043 11 S CB 2.352 65.691 63.200 0.231 0.000 1.054 11 S HN 1.009 nan 8.310 nan 0.000 0.516 12 R N 0.677 121.186 120.500 0.014 0.000 2.073 12 R HA -0.064 4.276 4.340 0.000 0.000 0.234 12 R C 0.144 176.330 176.300 -0.190 0.000 1.134 12 R CA 1.331 57.340 56.100 -0.151 0.000 0.952 12 R CB -0.189 29.889 30.300 -0.370 0.000 0.850 12 R HN 0.798 nan 8.270 nan 0.000 0.433 13 H N -0.774 118.394 119.070 0.163 0.000 2.710 13 H HA 0.358 4.915 4.556 0.000 0.000 0.361 13 H C -2.351 173.072 175.328 0.158 0.000 1.175 13 H CA -2.882 53.244 56.048 0.131 0.000 1.206 13 H CB 0.920 30.744 29.762 0.102 0.000 1.750 13 H HN 0.007 nan 8.280 nan 0.000 0.553 14 P HA 0.003 nan 4.420 nan 0.000 0.265 14 P C -0.560 176.875 177.300 0.224 0.000 1.187 14 P CA 0.121 63.351 63.100 0.217 0.000 0.766 14 P CB 0.369 32.157 31.700 0.147 0.000 0.820 15 A N 2.835 125.818 122.820 0.272 0.000 2.409 15 A HA 0.246 4.566 4.320 0.000 0.000 0.267 15 A C 0.195 177.875 177.584 0.159 0.000 1.127 15 A CA 0.129 52.336 52.037 0.283 0.000 0.795 15 A CB -0.381 18.930 19.000 0.518 0.000 1.061 15 A HN 0.588 nan 8.150 nan 0.000 0.502 16 E N 3.192 123.449 120.200 0.095 0.000 2.316 16 E HA 0.180 4.530 4.350 0.000 0.000 0.254 16 E C -0.982 175.627 176.600 0.016 0.000 0.902 16 E CA -0.807 55.623 56.400 0.049 0.000 0.801 16 E CB 0.457 30.174 29.700 0.030 0.000 1.270 16 E HN 0.735 nan 8.360 nan 0.000 0.414 17 N N 2.569 121.289 118.700 0.034 0.000 2.217 17 N HA -0.024 4.717 4.740 0.000 0.000 0.268 17 N C 1.020 176.524 175.510 -0.010 0.000 1.290 17 N CA 1.828 54.890 53.050 0.021 0.000 0.831 17 N CB 0.749 39.259 38.487 0.037 0.000 1.057 17 N HN 0.923 nan 8.380 nan 0.000 0.481 18 G N 0.819 109.597 108.800 -0.035 0.000 2.241 18 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 18 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 18 G C -0.120 174.741 174.900 -0.065 0.000 0.998 18 G CA 0.029 45.104 45.100 -0.041 0.000 0.621 18 G HN 0.496 nan 8.290 nan 0.000 0.519 19 K N 1.239 121.589 120.400 -0.082 0.000 2.185 19 K HA 0.607 4.927 4.320 0.000 0.000 0.269 19 K C 0.235 176.744 176.600 -0.151 0.000 0.987 19 K CA -0.404 55.830 56.287 -0.088 0.000 0.865 19 K CB 1.665 34.131 32.500 -0.056 0.000 1.090 19 K HN 0.138 nan 8.250 nan 0.000 0.450 20 S N 2.385 118.004 115.700 -0.135 0.000 2.560 20 S HA 0.076 4.547 4.470 0.000 0.000 0.284 20 S C 0.127 174.637 174.600 -0.149 0.000 1.327 20 S CA 0.105 58.195 58.200 -0.184 0.000 1.055 20 S CB 0.069 63.188 63.200 -0.133 0.000 0.868 20 S HN 0.616 nan 8.310 nan 0.000 0.506 21 N N 1.354 119.914 118.700 -0.233 0.000 3.418 21 N HA 0.504 5.244 4.740 0.000 0.000 0.316 21 N C -2.056 173.409 175.510 -0.076 0.000 1.601 21 N CA -0.582 52.461 53.050 -0.011 0.000 0.805 21 N CB 0.729 39.162 38.487 -0.090 0.000 1.873 21 N HN 0.487 nan 8.380 nan 0.000 0.615 22 F N 0.973 121.040 119.950 0.194 0.000 2.539 22 F HA 0.464 4.991 4.527 0.000 0.000 0.318 22 F C -0.219 175.488 175.800 -0.156 0.000 1.135 22 F CA -0.736 57.309 58.000 0.074 0.000 0.915 22 F CB 1.586 40.554 39.000 -0.054 0.000 1.176 22 F HN 0.215 nan 8.300 nan 0.000 0.440 23 L N 5.438 126.407 121.223 -0.423 0.000 2.265 23 L HA 0.486 4.826 4.340 0.000 0.000 0.288 23 L C -0.794 175.797 176.870 -0.465 0.000 1.058 23 L CA -0.062 54.195 54.840 -0.971 0.000 0.809 23 L CB 0.108 41.207 42.059 -1.599 0.000 1.179 23 L HN 0.446 nan 8.230 nan 0.000 0.429 24 N N 3.711 122.074 118.700 -0.561 0.000 2.361 24 N HA 0.438 5.178 4.740 0.000 0.000 0.302 24 N C -1.432 173.810 175.510 -0.446 0.000 1.074 24 N CA -0.339 52.412 53.050 -0.498 0.000 0.850 24 N CB 1.885 39.803 38.487 -0.950 0.000 1.228 24 N HN 0.617 nan 8.380 nan 0.000 0.491 25 c N 3.283 121.828 118.600 -0.093 0.000 2.383 25 c HA 0.442 5.013 4.570 0.000 0.000 0.330 25 c C -1.234 173.033 174.090 0.295 0.000 1.168 25 c CA -0.745 55.629 56.329 0.074 0.000 1.374 25 c CB -1.120 41.416 42.510 0.042 0.000 2.014 25 c HN 0.691 nan 8.230 nan 0.000 0.439 26 Y N 6.693 127.151 120.300 0.262 0.000 2.342 26 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 26 Y C -0.153 175.919 175.900 0.286 0.000 0.965 26 Y CA -0.657 57.641 58.100 0.330 0.000 1.159 26 Y CB 1.349 40.059 38.460 0.416 0.000 1.157 26 Y HN 0.682 nan 8.280 nan 0.000 0.486 27 V N 3.755 123.645 119.914 -0.041 0.000 2.435 27 V HA 0.944 5.064 4.120 0.000 0.000 0.290 27 V C -0.498 175.566 176.094 -0.051 0.000 1.030 27 V CA -0.122 62.160 62.300 -0.030 0.000 0.881 27 V CB 0.816 32.627 31.823 -0.020 0.000 0.983 27 V HN 0.867 nan 8.190 nan 0.000 0.445 28 S N 1.954 117.668 115.700 0.024 0.000 2.625 28 S HA 0.846 5.316 4.470 0.000 0.000 0.271 28 S C 0.614 175.313 174.600 0.164 0.000 1.161 28 S CA 0.032 58.255 58.200 0.039 0.000 0.820 28 S CB 1.189 64.247 63.200 -0.237 0.000 1.137 28 S HN 2.645 nan 8.310 nan 0.000 0.470 29 G N 0.280 109.119 108.800 0.065 0.000 2.153 29 G HA2 -0.190 3.771 3.960 0.000 0.000 0.252 29 G HA3 -0.190 3.771 3.960 0.000 0.000 0.252 29 G C -0.207 174.765 174.900 0.120 0.000 0.994 29 G CA 0.637 45.782 45.100 0.076 0.000 0.698 29 G HN 1.676 nan 8.290 nan 0.000 0.521 30 F N -0.872 119.124 119.950 0.076 0.000 2.450 30 F HA 0.920 5.447 4.527 0.000 0.000 0.328 30 F C 0.094 176.058 175.800 0.274 0.000 1.068 30 F CA -1.809 56.217 58.000 0.042 0.000 1.007 30 F CB 1.453 40.276 39.000 -0.295 0.000 1.251 30 F HN 0.189 nan 8.300 nan 0.000 0.492 31 H N 1.032 120.368 119.070 0.443 0.000 3.151 31 H HA 0.284 4.840 4.556 0.000 0.000 0.333 31 H C -3.035 172.582 175.328 0.480 0.000 1.093 31 H CA -1.376 54.948 56.048 0.459 0.000 1.342 31 H CB 2.865 32.766 29.762 0.230 0.000 1.983 31 H HN 0.501 nan 8.280 nan 0.000 0.503 32 P HA 0.015 nan 4.420 nan 0.000 0.275 32 P C 0.705 178.157 177.300 0.253 0.000 1.270 32 P CA -0.103 63.164 63.100 0.278 0.000 0.791 32 P CB 0.750 32.555 31.700 0.174 0.000 1.089 33 S N -2.472 113.087 115.700 -0.234 0.000 2.555 33 S HA -0.041 4.430 4.470 0.000 0.000 0.230 33 S C 0.436 175.059 174.600 0.039 0.000 0.978 33 S CA 0.152 58.136 58.200 -0.361 0.000 0.934 33 S CB -0.874 61.590 63.200 -1.226 0.000 0.766 33 S HN 0.358 nan 8.310 nan 0.000 0.533 34 D N 1.679 122.114 120.400 0.059 0.000 2.371 34 D HA 0.409 5.049 4.640 0.000 0.000 0.256 34 D C -0.463 175.886 176.300 0.082 0.000 1.193 34 D CA 0.390 54.407 54.000 0.028 0.000 0.881 34 D CB 0.967 41.755 40.800 -0.020 0.000 1.143 34 D HN 0.369 nan 8.370 nan 0.000 0.473 35 I N 0.953 121.507 120.570 -0.026 0.000 2.842 35 I HA 0.101 4.271 4.170 0.000 0.000 0.297 35 I C -1.569 174.460 176.117 -0.148 0.000 1.380 35 I CA -0.616 60.605 61.300 -0.131 0.000 1.018 35 I CB 2.392 40.117 38.000 -0.459 0.000 1.311 35 I HN 0.046 nan 8.210 nan 0.000 0.439 36 E N 6.179 126.274 120.200 -0.175 0.000 2.199 36 E HA 0.549 4.899 4.350 0.000 0.000 0.265 36 E C -1.441 174.985 176.600 -0.290 0.000 0.882 36 E CA -0.568 55.719 56.400 -0.188 0.000 0.759 36 E CB 2.726 32.352 29.700 -0.122 0.000 1.148 36 E HN 0.297 nan 8.360 nan 0.000 0.412 37 V N 2.863 122.502 119.914 -0.458 0.000 2.588 37 V HA 0.399 4.519 4.120 0.000 0.000 0.304 37 V C -0.509 175.309 176.094 -0.459 0.000 1.042 37 V CA -0.853 61.090 62.300 -0.594 0.000 0.877 37 V CB 2.291 33.424 31.823 -1.150 0.000 0.996 37 V HN 0.526 nan 8.190 nan 0.000 0.425 38 D N 3.510 123.742 120.400 -0.280 0.000 2.619 38 D HA 0.603 5.243 4.640 0.000 0.000 0.241 38 D C -0.880 175.349 176.300 -0.119 0.000 1.087 38 D CA -0.305 53.599 54.000 -0.160 0.000 0.851 38 D CB 2.900 43.641 40.800 -0.099 0.000 1.474 38 D HN 0.298 nan 8.370 nan 0.000 0.478 39 L N 2.014 123.197 121.223 -0.068 0.000 2.296 39 L HA 0.489 4.829 4.340 0.000 0.000 0.286 39 L C -0.414 176.459 176.870 0.004 0.000 1.023 39 L CA -0.696 54.123 54.840 -0.035 0.000 0.812 39 L CB 1.220 43.253 42.059 -0.042 0.000 1.223 39 L HN 0.118 nan 8.230 nan 0.000 0.421 40 L N 3.780 125.022 121.223 0.031 0.000 2.334 40 L HA 0.548 4.888 4.340 0.000 0.000 0.276 40 L C -0.241 176.649 176.870 0.033 0.000 1.014 40 L CA -0.655 54.200 54.840 0.026 0.000 0.815 40 L CB 1.964 44.026 42.059 0.004 0.000 1.268 40 L HN 0.507 nan 8.230 nan 0.000 0.428 41 K N 3.497 123.873 120.400 -0.040 0.000 2.527 41 K HA 0.261 4.581 4.320 0.000 0.000 0.240 41 K C -0.552 175.937 176.600 -0.185 0.000 0.989 41 K CA -0.405 55.744 56.287 -0.230 0.000 0.985 41 K CB 0.384 32.833 32.500 -0.085 0.000 1.221 41 K HN 0.679 nan 8.250 nan 0.000 0.458 42 N N 3.170 121.747 118.700 -0.206 0.000 2.758 42 N HA -0.203 4.537 4.740 0.000 0.000 0.248 42 N C 0.549 176.021 175.510 -0.063 0.000 1.076 42 N CA 1.407 54.388 53.050 -0.115 0.000 0.696 42 N CB -1.234 37.191 38.487 -0.104 0.000 0.979 42 N HN 1.094 nan 8.380 nan 0.000 0.550 43 G N -1.127 107.643 108.800 -0.049 0.000 2.284 43 G HA2 -0.326 3.635 3.960 0.000 0.000 0.247 43 G HA3 -0.326 3.635 3.960 0.000 0.000 0.247 43 G C -0.200 174.686 174.900 -0.024 0.000 1.012 43 G CA 0.634 45.718 45.100 -0.028 0.000 0.618 43 G HN 0.487 nan 8.290 nan 0.000 0.521 44 E N 1.485 121.669 120.200 -0.026 0.000 2.266 44 E HA 0.443 4.794 4.350 0.000 0.000 0.277 44 E C 0.793 177.387 176.600 -0.010 0.000 1.018 44 E CA -0.649 55.741 56.400 -0.016 0.000 0.840 44 E CB 1.247 30.939 29.700 -0.013 0.000 1.082 44 E HN 0.810 nan 8.360 nan 0.000 0.395 45 R N 1.994 122.489 120.500 -0.008 0.000 2.641 45 R HA 0.347 4.688 4.340 0.000 0.000 0.269 45 R C -0.083 176.221 176.300 0.007 0.000 1.074 45 R CA -0.379 55.718 56.100 -0.005 0.000 1.133 45 R CB 0.359 30.650 30.300 -0.016 0.000 1.029 45 R HN 0.425 nan 8.270 nan 0.000 0.488 46 I N 2.621 123.200 120.570 0.016 0.000 2.365 46 I HA 0.041 4.211 4.170 0.000 0.000 0.291 46 I C 1.022 177.150 176.117 0.018 0.000 1.004 46 I CA -0.266 61.051 61.300 0.027 0.000 1.311 46 I CB 1.721 39.746 38.000 0.042 0.000 1.401 46 I HN 0.819 nan 8.210 nan 0.000 0.491 47 E N 3.543 123.754 120.200 0.019 0.000 2.076 47 E HA -0.090 4.260 4.350 0.000 0.000 0.190 47 E C 0.347 176.956 176.600 0.015 0.000 0.979 47 E CA 0.875 57.285 56.400 0.015 0.000 0.807 47 E CB 0.152 29.861 29.700 0.014 0.000 0.761 47 E HN 0.315 nan 8.360 nan 0.000 0.454 48 K N 1.516 121.925 120.400 0.015 0.000 2.278 48 K HA 0.143 4.463 4.320 0.000 0.000 0.237 48 K C -1.347 175.252 176.600 -0.003 0.000 1.229 48 K CA 0.011 56.304 56.287 0.010 0.000 1.155 48 K CB 0.423 32.934 32.500 0.017 0.000 1.590 48 K HN -0.139 nan 8.250 nan 0.000 0.290 49 V N 2.031 121.941 119.914 -0.007 0.000 2.448 49 V HA 0.323 4.443 4.120 0.000 0.000 0.295 49 V C 0.065 176.110 176.094 -0.081 0.000 1.025 49 V CA -0.863 61.421 62.300 -0.026 0.000 0.859 49 V CB 1.691 33.542 31.823 0.047 0.000 0.988 49 V HN 0.510 nan 8.190 nan 0.000 0.431 50 E N 2.843 122.844 120.200 -0.332 0.000 2.281 50 E HA 0.788 5.138 4.350 0.000 0.000 0.257 50 E C -1.267 174.906 176.600 -0.712 0.000 0.971 50 E CA -0.849 55.244 56.400 -0.512 0.000 0.839 50 E CB 2.436 31.746 29.700 -0.651 0.000 1.238 50 E HN 0.988 nan 8.360 nan 0.000 0.412 51 H N -2.771 115.916 119.070 -0.637 0.000 3.014 51 H HA 0.383 4.939 4.556 0.000 0.000 0.337 51 H C -0.946 174.294 175.328 -0.147 0.000 1.320 51 H CA -1.051 54.670 56.048 -0.546 0.000 1.128 51 H CB 0.664 29.715 29.762 -1.186 0.000 1.862 51 H HN 0.438 nan 8.280 nan 0.000 0.536 52 S N 0.392 116.135 115.700 0.072 0.000 2.608 52 S HA 0.132 4.602 4.470 0.000 0.000 0.261 52 S C -0.330 174.299 174.600 0.049 0.000 1.314 52 S CA -0.690 57.564 58.200 0.090 0.000 0.992 52 S CB 0.441 63.758 63.200 0.195 0.000 0.935 52 S HN 0.646 nan 8.310 nan 0.000 0.564 53 D N 0.778 121.196 120.400 0.029 0.000 2.304 53 D HA 0.217 4.857 4.640 0.000 0.000 0.250 53 D C 0.057 176.381 176.300 0.040 0.000 1.107 53 D CA -0.432 53.583 54.000 0.024 0.000 0.885 53 D CB 0.640 41.440 40.800 -0.000 0.000 1.192 53 D HN 0.470 nan 8.370 nan 0.000 0.436 54 L N 2.071 123.327 121.223 0.055 0.000 2.601 54 L HA 0.042 4.382 4.340 0.000 0.000 0.277 54 L C 0.237 177.102 176.870 -0.008 0.000 1.219 54 L CA 1.108 55.970 54.840 0.038 0.000 0.915 54 L CB 0.041 42.120 42.059 0.035 0.000 1.160 54 L HN 0.304 nan 8.230 nan 0.000 0.494 55 S N 3.663 119.262 115.700 -0.168 0.000 2.794 55 S HA 0.892 5.362 4.470 0.000 0.000 0.299 55 S C -1.144 173.207 174.600 -0.414 0.000 1.179 55 S CA -0.373 57.610 58.200 -0.362 0.000 0.838 55 S CB 0.891 63.777 63.200 -0.524 0.000 1.206 55 S HN 0.545 nan 8.310 nan 0.000 0.523 56 F N -0.815 118.883 119.950 -0.420 0.000 2.711 56 F HA 0.819 5.346 4.527 0.000 0.000 0.313 56 F C -0.274 175.517 175.800 -0.014 0.000 1.141 56 F CA -0.986 56.819 58.000 -0.327 0.000 0.941 56 F CB 0.778 39.471 39.000 -0.511 0.000 1.349 56 F HN 0.392 nan 8.300 nan 0.000 0.464 57 S N 0.093 115.978 115.700 0.309 0.000 2.713 57 S HA 0.304 4.774 4.470 0.000 0.000 0.277 57 S C 0.720 175.312 174.600 -0.013 0.000 1.168 57 S CA -0.775 57.522 58.200 0.161 0.000 0.994 57 S CB 1.346 64.623 63.200 0.128 0.000 1.054 57 S HN 0.657 nan 8.310 nan 0.000 0.555 58 K N 1.373 121.698 120.400 -0.125 0.000 2.281 58 K HA -0.113 4.208 4.320 0.000 0.000 0.203 58 K C 1.060 177.399 176.600 -0.436 0.000 1.046 58 K CA 1.368 57.482 56.287 -0.289 0.000 0.938 58 K CB -0.196 32.192 32.500 -0.186 0.000 0.737 58 K HN 0.622 nan 8.250 nan 0.000 0.458 59 D N -2.193 118.061 120.400 -0.245 0.000 2.328 59 D HA -0.090 4.551 4.640 0.000 0.000 0.221 59 D C -0.222 176.048 176.300 -0.050 0.000 1.072 59 D CA -0.180 53.727 54.000 -0.155 0.000 0.850 59 D CB -0.401 40.384 40.800 -0.026 0.000 0.922 59 D HN 0.357 nan 8.370 nan 0.000 0.516 60 W N 0.219 121.488 121.300 -0.053 0.000 1.828 60 W HA -0.280 4.380 4.660 0.000 0.000 0.253 60 W C 0.261 176.538 176.519 -0.403 0.000 1.019 60 W CA 0.499 57.674 57.345 -0.283 0.000 0.447 60 W CB -2.456 26.808 29.460 -0.326 0.000 2.033 60 W HN 0.181 nan 8.180 nan 0.000 1.268 61 S N 0.741 116.416 115.700 -0.043 0.000 2.565 61 S HA 0.617 5.088 4.470 0.000 0.000 0.276 61 S C -0.094 174.319 174.600 -0.313 0.000 1.326 61 S CA -0.746 57.379 58.200 -0.125 0.000 1.045 61 S CB 0.869 64.070 63.200 0.001 0.000 0.918 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 1.430 121.140 119.950 -0.401 0.000 2.399 62 F HA 0.545 5.072 4.527 0.000 0.000 0.313 62 F C 0.293 175.724 175.800 -0.614 0.000 1.202 62 F CA -0.462 57.187 58.000 -0.584 0.000 1.192 62 F CB 0.504 38.987 39.000 -0.862 0.000 1.256 62 F HN 0.779 nan 8.300 nan 0.000 0.558 63 Y N -0.885 119.367 120.300 -0.080 0.000 2.521 63 Y HA 0.785 5.335 4.550 0.000 0.000 0.332 63 Y C -2.147 173.881 175.900 0.215 0.000 1.121 63 Y CA -1.949 56.163 58.100 0.020 0.000 1.037 63 Y CB 0.866 39.331 38.460 0.008 0.000 1.330 63 Y HN 0.497 nan 8.280 nan 0.000 0.452 64 L N 3.885 125.391 121.223 0.471 0.000 2.472 64 L HA 0.597 4.937 4.340 0.000 0.000 0.260 64 L C -1.700 175.470 176.870 0.501 0.000 0.963 64 L CA -1.048 54.055 54.840 0.438 0.000 0.829 64 L CB 2.631 44.937 42.059 0.411 0.000 1.348 64 L HN 0.777 nan 8.230 nan 0.000 0.408 65 L N 2.081 123.584 121.223 0.466 0.000 2.333 65 L HA 0.591 4.931 4.340 0.000 0.000 0.280 65 L C -1.585 175.499 176.870 0.357 0.000 1.004 65 L CA 0.015 55.164 54.840 0.514 0.000 0.820 65 L CB 1.212 43.547 42.059 0.459 0.000 1.247 65 L HN 0.292 nan 8.230 nan 0.000 0.416 66 Y N 5.302 125.765 120.300 0.272 0.000 2.352 66 Y HA 0.646 5.197 4.550 0.000 0.000 0.339 66 Y C -0.671 175.313 175.900 0.141 0.000 0.992 66 Y CA -0.268 57.908 58.100 0.127 0.000 1.100 66 Y CB 1.501 39.975 38.460 0.024 0.000 1.192 66 Y HN 0.601 nan 8.280 nan 0.000 0.458 67 Y N -0.840 119.532 120.300 0.120 0.000 2.615 67 Y HA 0.859 5.409 4.550 0.000 0.000 0.341 67 Y C -0.738 175.219 175.900 0.095 0.000 1.089 67 Y CA -1.426 56.706 58.100 0.055 0.000 1.049 67 Y CB 1.926 40.409 38.460 0.038 0.000 1.296 67 Y HN 0.507 nan 8.280 nan 0.000 0.470 68 T N 0.351 115.051 114.554 0.243 0.000 2.886 68 T HA 0.257 4.607 4.350 0.000 0.000 0.330 68 T C -1.713 173.001 174.700 0.023 0.000 1.488 68 T CA -0.673 61.504 62.100 0.129 0.000 1.054 68 T CB 1.701 70.562 68.868 -0.011 0.000 1.348 68 T HN 0.880 nan 8.240 nan 0.000 0.489 69 E N 1.627 121.735 120.200 -0.153 0.000 2.366 69 E HA 0.599 4.950 4.350 0.000 0.000 0.266 69 E C -0.853 175.695 176.600 -0.088 0.000 1.051 69 E CA -0.317 55.794 56.400 -0.480 0.000 0.884 69 E CB 0.457 29.881 29.700 -0.460 0.000 1.006 69 E HN 0.443 nan 8.360 nan 0.000 0.417 70 F N -0.519 119.189 119.950 -0.404 0.000 2.744 70 F HA 0.414 4.941 4.527 0.000 0.000 0.311 70 F C -1.589 174.059 175.800 -0.253 0.000 1.144 70 F CA -1.069 56.750 58.000 -0.302 0.000 0.938 70 F CB 1.182 39.892 39.000 -0.484 0.000 1.292 70 F HN 0.153 nan 8.300 nan 0.000 0.444 71 T N 4.733 119.025 114.554 -0.436 0.000 2.912 71 T HA 0.461 4.811 4.350 0.000 0.000 0.326 71 T C -2.744 171.699 174.700 -0.427 0.000 1.080 71 T CA -1.120 60.700 62.100 -0.467 0.000 1.000 71 T CB 1.205 69.960 68.868 -0.190 0.000 1.008 71 T HN 0.499 nan 8.240 nan 0.000 0.473 72 P HA 0.226 nan 4.420 nan 0.000 0.269 72 P C -0.157 177.173 177.300 0.050 0.000 1.217 72 P CA -0.052 62.950 63.100 -0.163 0.000 0.783 72 P CB 0.702 32.358 31.700 -0.072 0.000 0.898 73 T N -3.210 111.460 114.554 0.194 0.000 2.681 73 T HA 0.232 4.582 4.350 0.000 0.000 0.296 73 T C 0.764 175.551 174.700 0.144 0.000 1.157 73 T CA -0.604 61.574 62.100 0.129 0.000 1.025 73 T CB 1.678 70.612 68.868 0.110 0.000 1.441 73 T HN 0.405 nan 8.240 nan 0.000 0.504 74 E N 0.210 120.464 120.200 0.090 0.000 2.122 74 E HA -0.048 4.302 4.350 0.000 0.000 0.190 74 E C 1.801 178.444 176.600 0.072 0.000 0.977 74 E CA 1.009 57.452 56.400 0.072 0.000 0.820 74 E CB 0.038 29.764 29.700 0.042 0.000 0.770 74 E HN 0.694 nan 8.360 nan 0.000 0.462 75 K N 0.355 120.794 120.400 0.065 0.000 2.044 75 K HA -0.003 4.317 4.320 0.000 0.000 0.204 75 K C 0.471 177.101 176.600 0.050 0.000 1.049 75 K CA 0.822 57.138 56.287 0.048 0.000 0.945 75 K CB -0.138 32.380 32.500 0.031 0.000 0.724 75 K HN -0.144 nan 8.250 nan 0.000 0.440 76 D N 2.760 123.203 120.400 0.072 0.000 2.434 76 D HA 0.012 4.652 4.640 0.000 0.000 0.252 76 D C -0.389 175.922 176.300 0.018 0.000 1.185 76 D CA 0.575 54.579 54.000 0.007 0.000 0.886 76 D CB 0.635 41.449 40.800 0.025 0.000 1.148 76 D HN 0.243 nan 8.370 nan 0.000 0.483 77 E N 2.023 122.166 120.200 -0.094 0.000 2.197 77 E HA 0.224 4.575 4.350 0.000 0.000 0.281 77 E C -0.575 175.932 176.600 -0.154 0.000 0.995 77 E CA -0.456 55.940 56.400 -0.007 0.000 0.808 77 E CB 1.093 30.794 29.700 0.003 0.000 1.093 77 E HN 0.342 nan 8.360 nan 0.000 0.394 78 Y N 0.336 120.801 120.300 0.275 0.000 2.487 78 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 78 Y C 0.347 176.355 175.900 0.179 0.000 1.076 78 Y CA -0.577 57.648 58.100 0.208 0.000 1.115 78 Y CB 2.129 40.706 38.460 0.196 0.000 1.235 78 Y HN 0.573 nan 8.280 nan 0.000 0.468 79 A N 0.366 123.331 122.820 0.242 0.000 2.586 79 A HA 0.633 4.953 4.320 0.000 0.000 0.290 79 A C -1.955 175.673 177.584 0.074 0.000 1.086 79 A CA -0.738 51.391 52.037 0.154 0.000 0.665 79 A CB 0.969 20.029 19.000 0.100 0.000 1.279 79 A HN 0.809 nan 8.150 nan 0.000 0.423 80 c N 0.556 119.185 118.600 0.048 0.000 2.408 80 c HA 0.858 5.428 4.570 0.000 0.000 0.321 80 c C -0.065 174.009 174.090 -0.027 0.000 1.245 80 c CA -0.433 55.890 56.329 -0.010 0.000 1.523 80 c CB 0.652 43.158 42.510 -0.006 0.000 2.178 80 c HN 0.889 nan 8.230 nan 0.000 0.488 81 R N 4.573 125.032 120.500 -0.069 0.000 2.360 81 R HA 0.750 5.091 4.340 0.000 0.000 0.318 81 R C -1.665 174.562 176.300 -0.123 0.000 0.950 81 R CA -0.305 55.751 56.100 -0.073 0.000 0.837 81 R CB 1.318 31.582 30.300 -0.061 0.000 1.165 81 R HN 0.660 nan 8.270 nan 0.000 0.458 82 V N 4.353 124.201 119.914 -0.110 0.000 2.555 82 V HA 0.416 4.536 4.120 0.000 0.000 0.302 82 V C -0.432 175.597 176.094 -0.107 0.000 1.038 82 V CA -0.857 61.353 62.300 -0.149 0.000 0.887 82 V CB 1.855 33.583 31.823 -0.159 0.000 0.991 82 V HN 0.834 nan 8.190 nan 0.000 0.434 83 N N 2.082 120.713 118.700 -0.115 0.000 2.258 83 N HA 0.543 5.283 4.740 0.000 0.000 0.299 83 N C -1.556 173.940 175.510 -0.024 0.000 1.047 83 N CA -0.556 52.457 53.050 -0.061 0.000 0.814 83 N CB 1.510 39.960 38.487 -0.062 0.000 1.413 83 N HN 0.917 nan 8.380 nan 0.000 0.478 84 H N 2.162 121.161 119.070 -0.118 0.000 3.046 84 H HA 0.079 4.635 4.556 0.000 0.000 0.361 84 H C 0.083 175.382 175.328 -0.049 0.000 1.235 84 H CA -0.575 55.408 56.048 -0.109 0.000 1.146 84 H CB 2.050 31.730 29.762 -0.137 0.000 1.859 84 H HN 0.371 nan 8.280 nan 0.000 0.548 85 V N 3.091 122.694 119.914 -0.519 0.000 2.660 85 V HA -0.226 3.894 4.120 0.000 0.000 0.257 85 V C 2.004 177.998 176.094 -0.165 0.000 1.088 85 V CA 3.038 65.151 62.300 -0.312 0.000 1.106 85 V CB -0.679 30.955 31.823 -0.314 0.000 0.686 85 V HN 0.897 nan 8.190 nan 0.000 0.481 86 T N -2.297 112.202 114.554 -0.091 0.000 3.088 86 T HA 0.174 4.524 4.350 0.000 0.000 0.259 86 T C 0.624 175.366 174.700 0.071 0.000 1.122 86 T CA 0.182 62.328 62.100 0.077 0.000 1.095 86 T CB -0.296 68.719 68.868 0.246 0.000 0.930 86 T HN 0.365 nan 8.240 nan 0.000 0.508 87 L N 1.582 122.839 121.223 0.056 0.000 2.295 87 L HA 0.421 4.761 4.340 0.000 0.000 0.285 87 L C 1.594 178.469 176.870 0.008 0.000 1.035 87 L CA -0.607 54.255 54.840 0.036 0.000 0.806 87 L CB 1.666 43.748 42.059 0.038 0.000 1.214 87 L HN 0.094 nan 8.230 nan 0.000 0.426 88 S N 2.145 117.850 115.700 0.007 0.000 2.355 88 S HA -0.060 4.411 4.470 0.000 0.000 0.222 88 S C 0.641 175.237 174.600 -0.006 0.000 1.031 88 S CA 1.282 59.481 58.200 -0.001 0.000 0.993 88 S CB 0.205 63.406 63.200 0.003 0.000 0.859 88 S HN 0.687 nan 8.310 nan 0.000 0.453 89 Q N 0.091 119.889 119.800 -0.004 0.000 2.433 89 Q HA 0.518 4.858 4.340 0.000 0.000 0.279 89 Q C -2.820 173.173 176.000 -0.012 0.000 1.105 89 Q CA -2.238 53.559 55.803 -0.009 0.000 0.815 89 Q CB 1.724 30.457 28.738 -0.007 0.000 1.403 89 Q HN 0.121 nan 8.270 nan 0.000 0.435 90 P HA -0.007 nan 4.420 nan 0.000 0.268 90 P C -1.319 175.969 177.300 -0.020 0.000 1.204 90 P CA 0.015 63.098 63.100 -0.028 0.000 0.768 90 P CB 0.470 32.149 31.700 -0.036 0.000 0.842 91 K N 3.503 123.889 120.400 -0.022 0.000 2.172 91 K HA 0.448 4.768 4.320 0.000 0.000 0.276 91 K C -0.745 175.847 176.600 -0.014 0.000 1.013 91 K CA -0.370 55.910 56.287 -0.011 0.000 0.913 91 K CB 0.373 32.869 32.500 -0.006 0.000 1.055 91 K HN 0.384 nan 8.250 nan 0.000 0.461 92 I N 4.812 125.382 120.570 0.000 0.000 2.389 92 I HA 0.249 4.419 4.170 0.000 0.000 0.288 92 I C -0.941 175.193 176.117 0.028 0.000 0.999 92 I CA -1.201 60.103 61.300 0.008 0.000 1.129 92 I CB 1.915 39.920 38.000 0.008 0.000 1.288 92 I HN 0.301 nan 8.210 nan 0.000 0.444 93 V N 6.483 126.422 119.914 0.043 0.000 2.409 93 V HA 0.317 4.437 4.120 0.000 0.000 0.291 93 V C 0.032 176.188 176.094 0.103 0.000 1.020 93 V CA -0.854 61.489 62.300 0.071 0.000 0.848 93 V CB 1.761 33.634 31.823 0.084 0.000 0.990 93 V HN 0.617 nan 8.190 nan 0.000 0.430 94 K N 3.204 123.669 120.400 0.108 0.000 2.249 94 K HA 0.241 4.561 4.320 0.000 0.000 0.280 94 K C -0.577 176.156 176.600 0.221 0.000 1.033 94 K CA -0.421 55.955 56.287 0.148 0.000 0.946 94 K CB 0.844 33.403 32.500 0.099 0.000 1.005 94 K HN 0.679 nan 8.250 nan 0.000 0.469 95 W N 4.394 125.753 121.300 0.100 0.000 2.308 95 W HA 0.059 4.720 4.660 0.001 0.000 0.324 95 W C -0.532 176.062 176.519 0.124 0.000 1.387 95 W CA -0.170 57.244 57.345 0.115 0.000 1.250 95 W CB 0.339 29.875 29.460 0.127 0.000 1.257 95 W HN 0.422 nan 8.180 nan 0.000 0.554 96 D N 5.661 125.880 120.400 -0.302 0.000 2.408 96 D HA 0.158 4.798 4.640 0.000 0.000 0.243 96 D C 1.330 177.221 176.300 -0.683 0.000 1.075 96 D CA -0.610 53.145 54.000 -0.408 0.000 0.832 96 D CB 1.227 41.949 40.800 -0.129 0.000 1.162 96 D HN 0.654 nan 8.370 nan 0.000 0.515 97 R N 2.221 122.202 120.500 -0.865 0.000 2.285 97 R HA -0.007 4.333 4.340 0.000 0.000 0.213 97 R C -0.374 175.840 176.300 -0.144 0.000 1.068 97 R CA 0.915 56.659 56.100 -0.594 0.000 1.004 97 R CB 0.116 30.100 30.300 -0.527 0.000 0.873 97 R HN 0.182 nan 8.270 nan 0.000 0.467 98 D N 0.123 120.449 120.400 -0.124 0.000 2.525 98 D HA 0.187 4.827 4.640 0.000 0.000 0.229 98 D C -0.364 175.937 176.300 0.001 0.000 1.202 98 D CA 0.061 54.041 54.000 -0.033 0.000 0.828 98 D CB 0.544 41.320 40.800 -0.040 0.000 1.008 98 D HN 0.192 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.618 119.600 0.031 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.337 55.300 0.062 0.000 0.988 99 M CB 0.000 32.635 32.600 0.058 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411