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 2rbi_1_A DATA FIRST_RESID 2 DATA SEQUENCE VINTFDGVAD YLIRYKRLPD NYITKSQASA LGWVASKGNL AEVAPGKSIG DATA SEQUENCE GDVFSNREGR LPSASGRTWR EADINYVSGF RNADRLVYSS DWLIYKTTDN DATA SEQUENCE YATFTRIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.065 176.094 -0.048 0.000 1.182 2 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 2 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 3 I N 7.337 127.875 120.570 -0.054 0.000 2.347 3 I HA 0.481 4.652 4.170 0.001 0.000 0.283 3 I C 0.283 176.414 176.117 0.022 0.000 1.058 3 I CA -0.221 61.071 61.300 -0.012 0.000 1.202 3 I CB 1.043 39.027 38.000 -0.026 0.000 1.386 3 I HN 0.777 nan 8.210 nan 0.000 0.475 4 N N 3.583 122.286 118.700 0.005 0.000 2.307 4 N HA 0.030 4.771 4.740 0.001 0.000 0.248 4 N C -0.108 175.375 175.510 -0.045 0.000 1.322 4 N CA -0.378 52.683 53.050 0.018 0.000 0.861 4 N CB 0.369 38.820 38.487 -0.060 0.000 1.303 4 N HN 0.485 nan 8.380 nan 0.000 0.498 5 T N -3.239 111.289 114.554 -0.042 0.000 2.944 5 T HA 0.470 4.820 4.350 0.001 0.000 0.284 5 T C 0.979 175.635 174.700 -0.074 0.000 1.010 5 T CA -0.589 61.447 62.100 -0.105 0.000 1.025 5 T CB 0.591 69.452 68.868 -0.011 0.000 1.079 5 T HN -0.135 nan 8.240 nan 0.000 0.516 6 F N 0.687 120.675 119.950 0.064 0.000 2.095 6 F HA -0.060 4.468 4.527 0.001 0.000 0.298 6 F C 2.402 178.236 175.800 0.057 0.000 1.104 6 F CA 1.554 59.592 58.000 0.063 0.000 1.232 6 F CB -0.571 38.460 39.000 0.052 0.000 0.987 6 F HN 0.589 nan 8.300 nan 0.000 0.475 7 D N -0.396 120.154 120.400 0.251 0.000 2.123 7 D HA -0.070 4.571 4.640 0.001 0.000 0.200 7 D C 2.535 178.903 176.300 0.113 0.000 0.976 7 D CA 1.404 55.494 54.000 0.149 0.000 0.831 7 D CB -0.840 40.028 40.800 0.113 0.000 0.974 7 D HN 0.334 nan 8.370 nan 0.000 0.469 8 G N 1.061 109.922 108.800 0.102 0.000 2.446 8 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 8 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 8 G C 1.882 176.858 174.900 0.125 0.000 1.168 8 G CA 0.852 46.013 45.100 0.101 0.000 0.771 8 G HN 0.211 nan 8.290 nan 0.000 0.551 9 V N 1.545 121.520 119.914 0.102 0.000 2.307 9 V HA -0.077 4.044 4.120 0.001 0.000 0.245 9 V C 3.339 179.479 176.094 0.076 0.000 1.045 9 V CA 1.925 64.270 62.300 0.075 0.000 1.024 9 V CB -0.952 30.886 31.823 0.026 0.000 0.651 9 V HN 0.479 nan 8.190 nan 0.000 0.449 10 A N 0.190 123.069 122.820 0.097 0.000 1.917 10 A HA -0.286 4.034 4.320 0.001 0.000 0.219 10 A C 1.968 179.573 177.584 0.036 0.000 1.182 10 A CA 2.285 54.371 52.037 0.082 0.000 0.633 10 A CB -0.664 18.409 19.000 0.121 0.000 0.819 10 A HN 0.558 nan 8.150 nan 0.000 0.448 11 D N -2.103 118.326 120.400 0.047 0.000 2.149 11 D HA -0.098 4.542 4.640 0.001 0.000 0.201 11 D C 1.658 177.951 176.300 -0.011 0.000 0.972 11 D CA 1.214 55.212 54.000 -0.003 0.000 0.835 11 D CB -0.424 40.382 40.800 0.010 0.000 0.966 11 D HN 0.590 nan 8.370 nan 0.000 0.476 12 Y N 1.445 121.734 120.300 -0.018 0.000 2.200 12 Y HA -0.110 4.441 4.550 0.001 0.000 0.290 12 Y C 2.177 178.074 175.900 -0.006 0.000 1.137 12 Y CA 1.078 59.224 58.100 0.078 0.000 1.163 12 Y CB -0.367 38.175 38.460 0.136 0.000 0.988 12 Y HN -0.106 nan 8.280 nan 0.000 0.518 13 L N -0.789 120.500 121.223 0.109 0.000 2.012 13 L HA -0.293 4.047 4.340 0.001 0.000 0.210 13 L C 2.282 178.865 176.870 -0.479 0.000 1.073 13 L CA 1.095 55.864 54.840 -0.119 0.000 0.748 13 L CB -0.637 41.332 42.059 -0.149 0.000 0.891 13 L HN 0.246 nan 8.230 nan 0.000 0.431 14 I N -0.260 120.059 120.570 -0.418 0.000 2.179 14 I HA -0.292 3.879 4.170 0.001 0.000 0.242 14 I C 2.702 178.484 176.117 -0.558 0.000 1.088 14 I CA 1.506 62.470 61.300 -0.560 0.000 1.357 14 I CB -1.164 36.652 38.000 -0.306 0.000 1.051 14 I HN 0.349 nan 8.210 nan 0.000 0.409 15 R N -0.274 119.937 120.500 -0.483 0.000 2.062 15 R HA -0.177 4.164 4.340 0.001 0.000 0.229 15 R C 2.174 178.079 176.300 -0.658 0.000 1.128 15 R CA 1.568 57.298 56.100 -0.617 0.000 0.960 15 R CB -0.144 29.688 30.300 -0.780 0.000 0.855 15 R HN 0.217 nan 8.270 nan 0.000 0.432 16 Y N 0.137 120.194 120.300 -0.406 0.000 2.497 16 Y HA 0.262 4.813 4.550 0.001 0.000 0.265 16 Y C 0.394 176.183 175.900 -0.184 0.000 1.111 16 Y CA 0.119 58.026 58.100 -0.321 0.000 1.288 16 Y CB 0.510 38.665 38.460 -0.509 0.000 1.082 16 Y HN 0.004 nan 8.280 nan 0.000 0.536 17 K N 0.728 121.043 120.400 -0.143 0.000 3.129 17 K HA -0.239 4.082 4.320 0.001 0.000 0.273 17 K C -0.484 176.273 176.600 0.262 0.000 1.123 17 K CA 0.860 57.098 56.287 -0.081 0.000 0.800 17 K CB -1.775 30.752 32.500 0.046 0.000 1.238 17 K HN 0.530 nan 8.250 nan 0.000 0.492 18 R N -1.567 119.069 120.500 0.227 0.000 2.741 18 R HA 0.512 4.852 4.340 0.001 0.000 0.276 18 R C -0.916 175.513 176.300 0.216 0.000 1.028 18 R CA -1.279 54.964 56.100 0.240 0.000 0.865 18 R CB 0.592 31.017 30.300 0.209 0.000 1.268 18 R HN -0.036 nan 8.270 nan 0.000 0.475 19 L N 1.364 122.641 121.223 0.089 0.000 2.452 19 L HA 0.427 4.767 4.340 0.001 0.000 0.267 19 L C -1.855 174.945 176.870 -0.117 0.000 1.188 19 L CA -1.933 52.866 54.840 -0.068 0.000 0.821 19 L CB 0.410 42.361 42.059 -0.181 0.000 1.102 19 L HN 0.461 nan 8.230 nan 0.000 0.470 20 P HA 0.022 nan 4.420 nan 0.000 0.271 20 P C -0.207 177.011 177.300 -0.138 0.000 1.233 20 P CA -0.304 62.361 63.100 -0.725 0.000 0.789 20 P CB 0.472 31.720 31.700 -0.754 0.000 0.951 21 D N 0.317 120.623 120.400 -0.157 0.000 2.265 21 D HA -0.148 4.493 4.640 0.001 0.000 0.208 21 D C 1.254 177.515 176.300 -0.066 0.000 0.977 21 D CA 1.088 55.047 54.000 -0.068 0.000 0.871 21 D CB -0.484 40.274 40.800 -0.070 0.000 0.925 21 D HN 0.517 nan 8.370 nan 0.000 0.485 22 N N -0.262 118.367 118.700 -0.119 0.000 2.461 22 N HA -0.153 4.588 4.740 0.001 0.000 0.188 22 N C -0.149 175.151 175.510 -0.350 0.000 1.134 22 N CA 0.061 52.971 53.050 -0.233 0.000 0.878 22 N CB -0.152 38.165 38.487 -0.284 0.000 0.972 22 N HN 0.158 nan 8.380 nan 0.000 0.456 23 Y N 1.269 121.517 120.300 -0.087 0.000 2.387 23 Y HA 0.549 5.100 4.550 0.001 0.000 0.330 23 Y C 0.678 176.542 175.900 -0.060 0.000 1.133 23 Y CA -1.047 57.010 58.100 -0.073 0.000 1.152 23 Y CB 1.512 39.945 38.460 -0.046 0.000 1.215 23 Y HN -0.028 nan 8.280 nan 0.000 0.466 24 I N -0.981 119.632 120.570 0.073 0.000 2.802 24 I HA 0.582 4.753 4.170 0.001 0.000 0.298 24 I C -0.270 175.858 176.117 0.018 0.000 1.176 24 I CA -1.102 60.213 61.300 0.025 0.000 1.025 24 I CB 2.150 40.127 38.000 -0.037 0.000 1.243 24 I HN 0.599 nan 8.210 nan 0.000 0.424 25 T N 0.801 115.374 114.554 0.032 0.000 2.748 25 T HA 0.223 4.573 4.350 0.001 0.000 0.304 25 T C 0.802 175.502 174.700 0.000 0.000 1.041 25 T CA -0.237 61.883 62.100 0.033 0.000 1.033 25 T CB 1.107 70.006 68.868 0.052 0.000 0.995 25 T HN 0.817 nan 8.240 nan 0.000 0.536 26 K N 0.295 120.710 120.400 0.026 0.000 2.148 26 K HA -0.097 4.224 4.320 0.001 0.000 0.204 26 K C 2.801 179.485 176.600 0.140 0.000 1.050 26 K CA 1.398 57.727 56.287 0.071 0.000 0.942 26 K CB -0.276 32.322 32.500 0.163 0.000 0.724 26 K HN 0.775 nan 8.250 nan 0.000 0.446 27 S N 0.698 116.459 115.700 0.101 0.000 2.368 27 S HA -0.221 4.249 4.470 0.001 0.000 0.224 27 S C 2.161 176.811 174.600 0.084 0.000 1.029 27 S CA 1.162 59.419 58.200 0.095 0.000 0.988 27 S CB -0.207 63.035 63.200 0.069 0.000 0.838 27 S HN 0.195 nan 8.310 nan 0.000 0.462 28 Q N 2.176 122.012 119.800 0.059 0.000 2.061 28 Q HA 0.069 4.409 4.340 0.001 0.000 0.204 28 Q C 2.195 178.225 176.000 0.050 0.000 0.984 28 Q CA 2.129 57.958 55.803 0.043 0.000 0.846 28 Q CB -1.112 27.640 28.738 0.023 0.000 0.902 28 Q HN 0.662 nan 8.270 nan 0.000 0.421 29 A N -0.526 122.319 122.820 0.041 0.000 1.877 29 A HA -0.180 4.141 4.320 0.001 0.000 0.216 29 A C 2.381 180.105 177.584 0.233 0.000 1.186 29 A CA 1.906 53.973 52.037 0.050 0.000 0.620 29 A CB -1.014 17.875 19.000 -0.185 0.000 0.822 29 A HN 0.434 nan 8.150 nan 0.000 0.443 30 S N -0.372 115.511 115.700 0.305 0.000 2.383 30 S HA -0.077 4.394 4.470 0.001 0.000 0.229 30 S C 2.253 176.934 174.600 0.135 0.000 1.030 30 S CA 1.215 59.566 58.200 0.251 0.000 1.002 30 S CB -0.445 62.879 63.200 0.207 0.000 0.829 30 S HN 0.803 nan 8.310 nan 0.000 0.467 31 A N 0.979 123.861 122.820 0.103 0.000 1.972 31 A HA 0.029 4.350 4.320 0.001 0.000 0.219 31 A C 1.899 179.520 177.584 0.062 0.000 1.169 31 A CA 1.063 53.140 52.037 0.067 0.000 0.635 31 A CB -0.503 18.528 19.000 0.052 0.000 0.810 31 A HN 0.499 nan 8.150 nan 0.000 0.446 32 L N -1.794 119.473 121.223 0.074 0.000 2.558 32 L HA 0.223 4.563 4.340 0.001 0.000 0.225 32 L C 1.565 178.482 176.870 0.077 0.000 1.128 32 L CA 0.586 55.464 54.840 0.063 0.000 0.868 32 L CB -0.024 42.065 42.059 0.050 0.000 1.006 32 L HN 0.586 nan 8.230 nan 0.000 0.454 33 G N -1.204 107.656 108.800 0.101 0.000 2.159 33 G HA2 -0.268 3.693 3.960 0.001 0.000 0.170 33 G HA3 -0.268 3.693 3.960 0.001 0.000 0.170 33 G C -0.271 174.709 174.900 0.133 0.000 1.007 33 G CA -0.483 44.671 45.100 0.089 0.000 0.672 33 G HN 0.265 nan 8.290 nan 0.000 0.507 34 W N 1.458 122.749 121.300 -0.015 0.000 2.216 34 W HA 0.550 5.210 4.660 0.001 0.000 0.326 34 W C -0.259 176.253 176.519 -0.011 0.000 1.319 34 W CA -0.353 56.979 57.345 -0.022 0.000 1.213 34 W CB 1.048 30.489 29.460 -0.031 0.000 1.171 34 W HN 0.297 nan 8.180 nan 0.000 0.557 35 V N 8.670 128.233 119.914 -0.585 0.000 2.482 35 V HA 0.329 4.450 4.120 0.001 0.000 0.295 35 V C 0.966 176.470 176.094 -0.984 0.000 1.026 35 V CA -0.222 61.667 62.300 -0.685 0.000 0.856 35 V CB 0.587 32.234 31.823 -0.292 0.000 1.001 35 V HN 0.896 nan 8.190 nan 0.000 0.424 36 A N 3.977 126.049 122.820 -1.247 0.000 1.903 36 A HA -0.172 4.148 4.320 0.001 0.000 0.219 36 A C 2.237 179.754 177.584 -0.113 0.000 1.191 36 A CA 2.573 54.162 52.037 -0.747 0.000 0.638 36 A CB -0.475 18.257 19.000 -0.447 0.000 0.823 36 A HN 1.143 nan 8.150 nan 0.000 0.451 37 S N -0.750 114.898 115.700 -0.088 0.000 2.555 37 S HA -0.018 4.453 4.470 0.001 0.000 0.230 37 S C 1.384 176.105 174.600 0.201 0.000 0.978 37 S CA 1.201 59.487 58.200 0.145 0.000 0.934 37 S CB -0.153 63.072 63.200 0.042 0.000 0.766 37 S HN 0.665 nan 8.310 nan 0.000 0.533 38 K N 0.574 120.953 120.400 -0.035 0.000 2.354 38 K HA 0.301 4.622 4.320 0.001 0.000 0.194 38 K C 1.040 177.411 176.600 -0.382 0.000 1.038 38 K CA 0.287 56.522 56.287 -0.087 0.000 1.052 38 K CB 0.069 32.514 32.500 -0.092 0.000 0.861 38 K HN 0.407 nan 8.250 nan 0.000 0.535 39 G N 3.745 112.207 108.800 -0.563 0.000 2.323 39 G HA2 -0.261 3.700 3.960 0.001 0.000 0.292 39 G HA3 -0.261 3.700 3.960 0.001 0.000 0.292 39 G C 0.215 174.946 174.900 -0.281 0.000 1.040 39 G CA 0.706 45.322 45.100 -0.808 0.000 0.942 39 G HN 0.517 nan 8.290 nan 0.000 0.506 40 N N -0.586 118.108 118.700 -0.011 0.000 2.236 40 N HA 0.131 4.871 4.740 0.001 0.000 0.196 40 N C 1.851 177.466 175.510 0.176 0.000 1.114 40 N CA 0.395 53.487 53.050 0.071 0.000 0.859 40 N CB 0.021 38.531 38.487 0.039 0.000 0.982 40 N HN 0.475 nan 8.380 nan 0.000 0.493 41 L N 1.453 122.848 121.223 0.287 0.000 2.034 41 L HA -0.172 4.169 4.340 0.001 0.000 0.217 41 L C 2.276 179.194 176.870 0.080 0.000 1.077 41 L CA 2.189 57.080 54.840 0.084 0.000 0.769 41 L CB -0.899 40.968 42.059 -0.320 0.000 0.890 41 L HN 0.283 nan 8.230 nan 0.000 0.435 42 A N -1.618 121.294 122.820 0.153 0.000 2.067 42 A HA -0.168 4.152 4.320 0.001 0.000 0.219 42 A C 2.053 179.661 177.584 0.040 0.000 1.158 42 A CA 1.671 53.764 52.037 0.094 0.000 0.661 42 A CB -0.482 18.549 19.000 0.052 0.000 0.801 42 A HN 0.592 nan 8.150 nan 0.000 0.452 43 E N -0.772 119.454 120.200 0.044 0.000 2.140 43 E HA -0.038 4.313 4.350 0.001 0.000 0.191 43 E C 1.984 178.602 176.600 0.029 0.000 0.973 43 E CA 1.224 57.640 56.400 0.027 0.000 0.829 43 E CB -0.095 29.617 29.700 0.020 0.000 0.781 43 E HN 0.569 nan 8.360 nan 0.000 0.466 44 V N -2.673 117.269 119.914 0.048 0.000 3.354 44 V HA 0.411 4.532 4.120 0.001 0.000 0.258 44 V C 0.901 177.012 176.094 0.028 0.000 1.159 44 V CA 0.660 62.988 62.300 0.047 0.000 1.125 44 V CB 0.230 32.102 31.823 0.082 0.000 0.774 44 V HN 0.090 nan 8.190 nan 0.000 0.464 45 A N 0.963 123.791 122.820 0.012 0.000 3.409 45 A HA 0.704 5.025 4.320 0.001 0.000 0.282 45 A C -2.968 174.603 177.584 -0.022 0.000 1.064 45 A CA -1.129 50.898 52.037 -0.017 0.000 0.889 45 A CB 0.114 19.087 19.000 -0.047 0.000 1.251 45 A HN 0.360 nan 8.150 nan 0.000 0.538 46 P HA 0.274 nan 4.420 nan 0.000 0.261 46 P C 1.184 178.464 177.300 -0.034 0.000 1.183 46 P CA 2.134 65.224 63.100 -0.017 0.000 0.761 46 P CB 0.694 32.385 31.700 -0.016 0.000 0.785 47 G N 1.137 109.915 108.800 -0.036 0.000 2.148 47 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 47 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 47 G C 0.091 174.934 174.900 -0.095 0.000 0.981 47 G CA 0.078 45.142 45.100 -0.060 0.000 0.670 47 G HN 0.496 nan 8.290 nan 0.000 0.528 48 K N 0.470 120.815 120.400 -0.091 0.000 2.123 48 K HA 0.833 5.153 4.320 0.001 0.000 0.259 48 K C -0.003 176.479 176.600 -0.197 0.000 0.960 48 K CA -0.533 55.652 56.287 -0.169 0.000 0.872 48 K CB 1.721 34.130 32.500 -0.151 0.000 1.079 48 K HN 0.136 nan 8.250 nan 0.000 0.440 49 S N 1.060 116.536 115.700 -0.374 0.000 2.548 49 S HA 0.550 5.021 4.470 0.001 0.000 0.286 49 S C -0.143 174.263 174.600 -0.323 0.000 1.098 49 S CA -0.797 57.145 58.200 -0.431 0.000 0.930 49 S CB 1.107 63.997 63.200 -0.516 0.000 1.070 49 S HN 0.403 nan 8.310 nan 0.000 0.480 50 I N 2.149 122.521 120.570 -0.330 0.000 2.529 50 I HA 0.554 4.725 4.170 0.001 0.000 0.284 50 I C 0.858 177.062 176.117 0.145 0.000 1.082 50 I CA 0.575 61.767 61.300 -0.180 0.000 1.406 50 I CB 0.825 38.604 38.000 -0.368 0.000 1.405 50 I HN 0.802 nan 8.210 nan 0.000 0.548 51 G N 2.497 111.417 108.800 0.200 0.000 2.411 51 G HA2 0.481 4.441 3.960 0.001 0.000 0.295 51 G HA3 0.481 4.441 3.960 0.001 0.000 0.295 51 G C -0.062 174.918 174.900 0.134 0.000 1.542 51 G CA 0.020 45.232 45.100 0.187 0.000 0.814 51 G HN 0.936 nan 8.290 nan 0.000 0.557 52 G N -0.369 108.508 108.800 0.128 0.000 2.201 52 G HA2 -0.183 3.778 3.960 0.001 0.000 0.212 52 G HA3 -0.183 3.778 3.960 0.001 0.000 0.212 52 G C -0.043 174.913 174.900 0.094 0.000 0.994 52 G CA 0.384 45.569 45.100 0.141 0.000 0.644 52 G HN 0.814 nan 8.290 nan 0.000 0.508 53 D N 0.661 121.113 120.400 0.085 0.000 2.339 53 D HA 0.389 5.029 4.640 0.001 0.000 0.245 53 D C 0.962 177.300 176.300 0.064 0.000 1.115 53 D CA -0.113 53.931 54.000 0.074 0.000 0.917 53 D CB 1.951 42.804 40.800 0.088 0.000 1.192 53 D HN 0.083 nan 8.370 nan 0.000 0.428 54 V N 2.225 122.169 119.914 0.051 0.000 2.599 54 V HA -0.062 4.059 4.120 0.001 0.000 0.300 54 V C 0.087 176.243 176.094 0.103 0.000 1.034 54 V CA 0.218 62.548 62.300 0.050 0.000 1.115 54 V CB 0.002 31.835 31.823 0.017 0.000 0.934 54 V HN 0.338 nan 8.190 nan 0.000 0.485 55 F N 5.055 124.989 119.950 -0.027 0.000 2.402 55 F HA 0.402 4.929 4.527 0.001 0.000 0.355 55 F C 1.321 177.096 175.800 -0.042 0.000 1.123 55 F CA -0.178 57.796 58.000 -0.043 0.000 1.021 55 F CB 1.829 40.810 39.000 -0.032 0.000 1.160 55 F HN 0.555 nan 8.300 nan 0.000 0.451 56 S N 3.593 118.920 115.700 -0.621 0.000 2.402 56 S HA -0.127 4.343 4.470 0.001 0.000 0.229 56 S C 0.983 175.285 174.600 -0.498 0.000 1.021 56 S CA 1.103 59.036 58.200 -0.445 0.000 0.974 56 S CB -0.588 62.403 63.200 -0.348 0.000 0.800 56 S HN 0.908 nan 8.310 nan 0.000 0.484 57 N N 0.929 119.061 118.700 -0.947 0.000 2.758 57 N HA -0.163 4.577 4.740 0.001 0.000 0.248 57 N C 0.517 175.832 175.510 -0.325 0.000 1.076 57 N CA 0.780 53.512 53.050 -0.530 0.000 0.696 57 N CB -1.633 36.666 38.487 -0.313 0.000 0.979 57 N HN 0.604 nan 8.380 nan 0.000 0.550 58 R N -0.053 120.243 120.500 -0.341 0.000 2.115 58 R HA -0.038 4.303 4.340 0.001 0.000 0.230 58 R C 1.091 177.307 176.300 -0.139 0.000 1.111 58 R CA 1.503 57.478 56.100 -0.208 0.000 0.976 58 R CB 0.012 30.190 30.300 -0.203 0.000 0.870 58 R HN 0.506 nan 8.270 nan 0.000 0.445 59 E N -0.913 119.206 120.200 -0.135 0.000 2.435 59 E HA 0.032 4.382 4.350 0.001 0.000 0.195 59 E C 0.656 177.218 176.600 -0.063 0.000 1.029 59 E CA 0.430 56.789 56.400 -0.069 0.000 0.865 59 E CB 0.450 30.136 29.700 -0.022 0.000 0.833 59 E HN 0.476 nan 8.360 nan 0.000 0.510 60 G N 1.633 110.373 108.800 -0.100 0.000 2.221 60 G HA2 -0.367 3.593 3.960 0.001 0.000 0.265 60 G HA3 -0.367 3.593 3.960 0.001 0.000 0.265 60 G C 0.698 175.530 174.900 -0.114 0.000 1.041 60 G CA 0.516 45.554 45.100 -0.103 0.000 0.807 60 G HN 0.248 nan 8.290 nan 0.000 0.502 61 R N -1.253 119.165 120.500 -0.136 0.000 2.236 61 R HA 0.246 4.587 4.340 0.001 0.000 0.208 61 R C 1.168 177.258 176.300 -0.350 0.000 1.036 61 R CA 0.555 56.580 56.100 -0.124 0.000 1.001 61 R CB 0.101 30.450 30.300 0.081 0.000 0.896 61 R HN 0.475 nan 8.270 nan 0.000 0.464 62 L N 1.576 122.451 121.223 -0.580 0.000 2.330 62 L HA 0.421 4.762 4.340 0.001 0.000 0.271 62 L C -2.258 174.392 176.870 -0.366 0.000 1.013 62 L CA -2.680 51.649 54.840 -0.851 0.000 0.816 62 L CB 1.520 42.566 42.059 -1.689 0.000 1.287 62 L HN -0.198 nan 8.230 nan 0.000 0.435 63 P HA 0.076 nan 4.420 nan 0.000 0.267 63 P C -1.037 176.399 177.300 0.227 0.000 1.205 63 P CA -0.167 62.983 63.100 0.083 0.000 0.765 63 P CB 0.719 32.509 31.700 0.149 0.000 0.828 64 S N 1.642 117.423 115.700 0.135 0.000 2.480 64 S HA 0.729 5.199 4.470 0.001 0.000 0.286 64 S C -0.009 174.644 174.600 0.087 0.000 1.180 64 S CA -0.482 57.804 58.200 0.143 0.000 1.075 64 S CB 1.324 64.570 63.200 0.077 0.000 0.996 64 S HN 0.670 nan 8.310 nan 0.000 0.487 65 A N 1.815 124.673 122.820 0.063 0.000 2.498 65 A HA 0.773 5.094 4.320 0.001 0.000 0.298 65 A C -0.062 177.518 177.584 -0.007 0.000 1.075 65 A CA -0.783 51.265 52.037 0.018 0.000 0.714 65 A CB 1.338 20.340 19.000 0.003 0.000 1.299 65 A HN 0.689 nan 8.150 nan 0.000 0.407 66 S N 0.526 116.220 115.700 -0.010 0.000 2.546 66 S HA 0.408 4.878 4.470 0.001 0.000 0.290 66 S C 1.412 175.991 174.600 -0.036 0.000 1.262 66 S CA 1.394 59.583 58.200 -0.017 0.000 1.083 66 S CB -0.388 62.804 63.200 -0.012 0.000 0.859 66 S HN 2.621 nan 8.310 nan 0.000 0.495 67 G N 4.037 112.811 108.800 -0.042 0.000 2.159 67 G HA2 -0.271 3.690 3.960 0.001 0.000 0.256 67 G HA3 -0.271 3.690 3.960 0.001 0.000 0.256 67 G C 0.100 174.938 174.900 -0.104 0.000 0.977 67 G CA 0.431 45.494 45.100 -0.061 0.000 0.652 67 G HN 0.915 nan 8.290 nan 0.000 0.531 68 R N 1.044 121.472 120.500 -0.120 0.000 2.265 68 R HA 0.571 4.912 4.340 0.001 0.000 0.319 68 R C 0.148 176.310 176.300 -0.230 0.000 1.006 68 R CA 0.471 56.432 56.100 -0.231 0.000 0.880 68 R CB 0.660 30.794 30.300 -0.278 0.000 1.077 68 R HN 0.341 nan 8.270 nan 0.000 0.454 69 T N 0.570 114.930 114.554 -0.324 0.000 2.908 69 T HA 0.529 4.880 4.350 0.001 0.000 0.290 69 T C -0.787 173.665 174.700 -0.413 0.000 1.034 69 T CA -0.774 61.198 62.100 -0.214 0.000 1.010 69 T CB 1.141 69.939 68.868 -0.117 0.000 1.068 69 T HN 0.589 nan 8.240 nan 0.000 0.481 70 W N 0.527 121.760 121.300 -0.112 0.000 2.639 70 W HA 0.755 5.415 4.660 0.001 0.000 0.347 70 W C 0.517 176.913 176.519 -0.205 0.000 1.067 70 W CA -0.996 56.261 57.345 -0.148 0.000 1.218 70 W CB 1.867 31.354 29.460 0.044 0.000 1.393 70 W HN 0.583 nan 8.180 nan 0.000 0.557 71 R N 0.966 121.323 120.500 -0.239 0.000 2.867 71 R HA 0.535 4.876 4.340 0.001 0.000 0.268 71 R C -0.896 175.124 176.300 -0.467 0.000 1.014 71 R CA -1.154 54.689 56.100 -0.429 0.000 0.946 71 R CB 2.594 32.502 30.300 -0.653 0.000 1.208 71 R HN 0.610 nan 8.270 nan 0.000 0.477 72 E N 0.220 120.331 120.200 -0.149 0.000 2.392 72 E HA 0.829 5.180 4.350 0.001 0.000 0.269 72 E C -1.627 175.077 176.600 0.174 0.000 0.924 72 E CA -1.324 55.109 56.400 0.056 0.000 0.784 72 E CB 2.254 32.062 29.700 0.181 0.000 1.292 72 E HN 0.552 nan 8.360 nan 0.000 0.447 73 A N 1.429 124.371 122.820 0.205 0.000 2.547 73 A HA 0.487 4.808 4.320 0.001 0.000 0.297 73 A C -1.704 175.986 177.584 0.176 0.000 1.056 73 A CA -0.947 51.173 52.037 0.137 0.000 0.688 73 A CB 1.479 20.446 19.000 -0.055 0.000 1.282 73 A HN 0.594 nan 8.150 nan 0.000 0.400 74 D N 1.251 121.784 120.400 0.223 0.000 2.304 74 D HA 0.524 5.165 4.640 0.001 0.000 0.250 74 D C -0.073 176.330 176.300 0.172 0.000 1.107 74 D CA 0.415 54.511 54.000 0.160 0.000 0.885 74 D CB 0.812 41.656 40.800 0.073 0.000 1.192 74 D HN 0.296 nan 8.370 nan 0.000 0.436 75 I N 2.364 122.948 120.570 0.024 0.000 2.646 75 I HA 0.216 4.386 4.170 0.001 0.000 0.299 75 I C 0.437 176.464 176.117 -0.151 0.000 1.036 75 I CA -0.585 60.618 61.300 -0.161 0.000 1.074 75 I CB 1.584 39.191 38.000 -0.655 0.000 1.258 75 I HN 0.366 nan 8.210 nan 0.000 0.430 76 N N 2.493 121.103 118.700 -0.150 0.000 2.800 76 N HA -0.290 4.451 4.740 0.001 0.000 0.250 76 N C -0.430 175.061 175.510 -0.030 0.000 1.078 76 N CA 0.769 53.756 53.050 -0.104 0.000 0.804 76 N CB -1.700 36.713 38.487 -0.124 0.000 1.135 76 N HN 0.657 nan 8.380 nan 0.000 0.565 77 Y N 0.261 120.503 120.300 -0.096 0.000 2.319 77 Y HA 0.359 4.910 4.550 0.001 0.000 0.328 77 Y C 1.248 177.092 175.900 -0.093 0.000 1.133 77 Y CA 0.116 58.169 58.100 -0.078 0.000 1.265 77 Y CB 0.824 39.234 38.460 -0.085 0.000 1.218 77 Y HN -0.132 nan 8.280 nan 0.000 0.508 78 V N 2.664 122.054 119.914 -0.873 0.000 3.161 78 V HA 0.239 4.359 4.120 0.001 0.000 0.221 78 V C -0.185 175.436 176.094 -0.788 0.000 1.296 78 V CA 0.734 62.674 62.300 -0.600 0.000 1.306 78 V CB 0.362 31.985 31.823 -0.334 0.000 1.171 78 V HN 0.811 nan 8.190 nan 0.000 0.513 79 S N -1.624 113.517 115.700 -0.933 0.000 2.595 79 S HA 0.665 5.136 4.470 0.001 0.000 0.270 79 S C -0.140 174.292 174.600 -0.281 0.000 1.145 79 S CA 0.404 58.308 58.200 -0.494 0.000 0.825 79 S CB 1.272 64.350 63.200 -0.203 0.000 1.107 79 S HN 1.934 nan 8.310 nan 0.000 0.461 80 G N 0.677 109.457 108.800 -0.032 0.000 2.542 80 G HA2 -0.032 3.929 3.960 0.001 0.000 0.235 80 G HA3 -0.032 3.929 3.960 0.001 0.000 0.235 80 G C -0.579 174.387 174.900 0.110 0.000 1.286 80 G CA -0.264 44.831 45.100 -0.008 0.000 0.904 80 G HN 1.255 nan 8.290 nan 0.000 0.577 81 F N 2.091 122.175 119.950 0.223 0.000 2.553 81 F HA 0.409 4.936 4.527 0.000 0.000 0.356 81 F C 1.890 177.894 175.800 0.340 0.000 1.142 81 F CA 0.401 58.554 58.000 0.256 0.000 1.322 81 F CB 0.439 39.536 39.000 0.162 0.000 1.126 81 F HN 0.449 nan 8.300 nan 0.000 0.599 82 R N 2.139 122.942 120.500 0.506 0.000 2.623 82 R HA 0.048 4.388 4.340 0.001 0.000 0.271 82 R C 0.263 176.751 176.300 0.314 0.000 1.043 82 R CA -0.439 55.882 56.100 0.369 0.000 1.083 82 R CB 0.148 30.574 30.300 0.211 0.000 0.974 82 R HN 0.691 nan 8.270 nan 0.000 0.436 83 N N 1.368 120.232 118.700 0.274 0.000 2.381 83 N HA 0.117 4.857 4.740 0.001 0.000 0.289 83 N C -0.022 175.554 175.510 0.109 0.000 1.288 83 N CA -0.204 52.946 53.050 0.167 0.000 0.960 83 N CB 0.327 38.892 38.487 0.130 0.000 1.116 83 N HN 0.504 nan 8.380 nan 0.000 0.557 84 A N -1.870 120.986 122.820 0.060 0.000 2.430 84 A HA 0.214 4.535 4.320 0.001 0.000 0.243 84 A C -0.590 176.967 177.584 -0.046 0.000 1.254 84 A CA -0.280 51.756 52.037 -0.002 0.000 0.914 84 A CB -0.410 18.587 19.000 -0.004 0.000 0.998 84 A HN 0.588 nan 8.150 nan 0.000 0.515 85 D N 1.612 122.025 120.400 0.021 0.000 2.280 85 D HA 0.471 5.112 4.640 0.001 0.000 0.243 85 D C 0.108 176.447 176.300 0.066 0.000 1.129 85 D CA 0.304 54.357 54.000 0.088 0.000 0.848 85 D CB 0.776 41.615 40.800 0.066 0.000 1.107 85 D HN 0.150 nan 8.370 nan 0.000 0.471 86 R N 1.648 122.225 120.500 0.128 0.000 2.740 86 R HA 0.497 4.838 4.340 0.001 0.000 0.273 86 R C -0.853 175.640 176.300 0.322 0.000 0.998 86 R CA -0.952 55.230 56.100 0.137 0.000 0.900 86 R CB 2.005 32.279 30.300 -0.044 0.000 1.223 86 R HN 0.371 nan 8.270 nan 0.000 0.466 87 L N 1.595 123.005 121.223 0.312 0.000 2.282 87 L HA 0.503 4.843 4.340 0.001 0.000 0.288 87 L C -1.029 176.041 176.870 0.334 0.000 1.033 87 L CA -0.784 54.280 54.840 0.373 0.000 0.807 87 L CB 1.500 43.770 42.059 0.353 0.000 1.209 87 L HN 0.264 nan 8.230 nan 0.000 0.423 88 V N 5.623 125.724 119.914 0.312 0.000 2.409 88 V HA 0.430 4.550 4.120 0.001 0.000 0.291 88 V C -0.968 175.406 176.094 0.466 0.000 1.020 88 V CA -0.485 61.905 62.300 0.149 0.000 0.848 88 V CB 1.191 32.816 31.823 -0.330 0.000 0.990 88 V HN 0.677 nan 8.190 nan 0.000 0.430 89 Y N 2.346 122.865 120.300 0.365 0.000 2.477 89 Y HA 0.857 5.408 4.550 0.001 0.000 0.347 89 Y C 0.097 175.981 175.900 -0.028 0.000 0.981 89 Y CA -1.121 57.139 58.100 0.267 0.000 1.033 89 Y CB 1.553 40.144 38.460 0.218 0.000 1.245 89 Y HN 0.575 nan 8.280 nan 0.000 0.455 90 S N 0.424 115.877 115.700 -0.412 0.000 2.722 90 S HA 0.350 4.821 4.470 0.001 0.000 0.292 90 S C 0.775 174.881 174.600 -0.824 0.000 1.135 90 S CA -0.137 57.454 58.200 -1.016 0.000 1.003 90 S CB 1.191 63.392 63.200 -1.664 0.000 1.067 90 S HN 0.955 nan 8.310 nan 0.000 0.546 91 S N 0.462 115.702 115.700 -0.767 0.000 2.419 91 S HA -0.140 4.330 4.470 0.001 0.000 0.233 91 S C 0.943 175.102 174.600 -0.735 0.000 1.016 91 S CA 1.143 58.937 58.200 -0.677 0.000 0.974 91 S CB -0.834 62.114 63.200 -0.420 0.000 0.786 91 S HN 0.905 nan 8.310 nan 0.000 0.492 92 D N -0.945 119.114 120.400 -0.569 0.000 2.328 92 D HA 0.014 4.655 4.640 0.001 0.000 0.221 92 D C -0.157 176.058 176.300 -0.141 0.000 1.072 92 D CA -0.427 53.394 54.000 -0.300 0.000 0.850 92 D CB -1.024 39.677 40.800 -0.165 0.000 0.922 92 D HN 0.649 nan 8.370 nan 0.000 0.516 93 W N 0.230 121.489 121.300 -0.068 0.000 3.294 93 W HA -0.206 4.455 4.660 0.001 0.000 0.333 93 W C -0.450 176.082 176.519 0.022 0.000 1.285 93 W CA -0.473 56.869 57.345 -0.005 0.000 0.650 93 W CB -2.277 27.181 29.460 -0.003 0.000 2.374 93 W HN 0.006 nan 8.180 nan 0.000 1.248 94 L N 1.474 122.777 121.223 0.134 0.000 2.417 94 L HA 0.537 4.878 4.340 0.001 0.000 0.268 94 L C 0.858 177.950 176.870 0.370 0.000 1.158 94 L CA -0.331 54.652 54.840 0.238 0.000 0.819 94 L CB 0.440 42.704 42.059 0.343 0.000 1.112 94 L HN -0.045 nan 8.230 nan 0.000 0.458 95 I N 2.256 123.018 120.570 0.320 0.000 2.512 95 I HA 0.314 4.484 4.170 0.001 0.000 0.287 95 I C -1.133 175.121 176.117 0.228 0.000 1.069 95 I CA -0.526 61.002 61.300 0.379 0.000 1.056 95 I CB 1.726 39.898 38.000 0.288 0.000 1.229 95 I HN 0.353 nan 8.210 nan 0.000 0.429 96 Y N 4.949 125.400 120.300 0.251 0.000 2.528 96 Y HA 0.579 5.129 4.550 0.001 0.000 0.335 96 Y C 0.010 176.021 175.900 0.185 0.000 1.093 96 Y CA -0.871 57.337 58.100 0.180 0.000 1.134 96 Y CB 1.905 40.437 38.460 0.120 0.000 1.253 96 Y HN 0.418 nan 8.280 nan 0.000 0.478 97 K N -0.413 120.131 120.400 0.240 0.000 2.385 97 K HA 0.795 5.116 4.320 0.001 0.000 0.248 97 K C -1.303 175.299 176.600 0.004 0.000 0.955 97 K CA -0.875 55.444 56.287 0.053 0.000 0.816 97 K CB 2.391 34.596 32.500 -0.492 0.000 1.250 97 K HN 0.578 nan 8.250 nan 0.000 0.434 98 T N 0.068 114.586 114.554 -0.060 0.000 2.886 98 T HA 0.314 4.665 4.350 0.001 0.000 0.292 98 T C -0.029 174.585 174.700 -0.143 0.000 1.012 98 T CA -0.382 61.544 62.100 -0.289 0.000 0.982 98 T CB 1.438 69.889 68.868 -0.695 0.000 1.018 98 T HN 0.787 nan 8.240 nan 0.000 0.451 99 T N -0.195 114.266 114.554 -0.155 0.000 3.091 99 T HA 0.252 4.602 4.350 0.001 0.000 0.277 99 T C 0.141 174.795 174.700 -0.078 0.000 0.996 99 T CA 0.001 62.078 62.100 -0.038 0.000 0.897 99 T CB -0.055 68.812 68.868 -0.002 0.000 1.109 99 T HN 0.629 nan 8.240 nan 0.000 0.534 100 D N 0.039 120.343 120.400 -0.160 0.000 2.740 100 D HA 0.225 4.866 4.640 0.001 0.000 0.301 100 D C 0.119 176.333 176.300 -0.143 0.000 1.408 100 D CA -0.897 53.030 54.000 -0.121 0.000 0.808 100 D CB -0.783 39.954 40.800 -0.105 0.000 1.128 100 D HN 0.078 nan 8.370 nan 0.000 0.465 101 N N 1.063 119.626 118.700 -0.228 0.000 2.681 101 N HA -0.287 4.454 4.740 0.001 0.000 0.259 101 N C -0.737 174.673 175.510 -0.168 0.000 1.066 101 N CA 0.668 53.558 53.050 -0.268 0.000 0.717 101 N CB -1.717 36.758 38.487 -0.020 0.000 0.885 101 N HN 0.425 nan 8.380 nan 0.000 0.547 102 Y N -4.004 116.190 120.300 -0.177 0.000 4.851 102 Y HA -0.379 4.172 4.550 0.001 0.000 0.235 102 Y C 1.701 177.440 175.900 -0.267 0.000 0.998 102 Y CA 1.304 59.243 58.100 -0.267 0.000 1.980 102 Y CB -1.974 36.600 38.460 0.189 0.000 1.561 102 Y HN 0.480 nan 8.280 nan 0.000 0.585 103 A N 0.029 122.768 122.820 -0.135 0.000 1.855 103 A HA 0.081 4.402 4.320 0.001 0.000 0.215 103 A C 1.463 178.973 177.584 -0.124 0.000 1.191 103 A CA 2.024 54.023 52.037 -0.063 0.000 0.613 103 A CB -0.369 18.601 19.000 -0.051 0.000 0.829 103 A HN 0.723 nan 8.150 nan 0.000 0.442 104 T N -3.876 110.497 114.554 -0.302 0.000 2.900 104 T HA 0.679 5.029 4.350 0.001 0.000 0.295 104 T C -0.795 173.577 174.700 -0.547 0.000 1.044 104 T CA -0.733 61.216 62.100 -0.253 0.000 0.995 104 T CB 1.384 70.191 68.868 -0.101 0.000 1.072 104 T HN 0.061 nan 8.240 nan 0.000 0.473 105 F N 0.432 120.395 119.950 0.021 0.000 2.556 105 F HA 0.728 5.255 4.527 0.001 0.000 0.327 105 F C 0.588 176.464 175.800 0.126 0.000 1.059 105 F CA -0.741 57.298 58.000 0.066 0.000 0.953 105 F CB 2.772 41.792 39.000 0.032 0.000 1.227 105 F HN 0.618 nan 8.300 nan 0.000 0.478 106 T N 1.522 116.270 114.554 0.324 0.000 3.031 106 T HA 0.283 4.633 4.350 0.001 0.000 0.305 106 T C -0.573 174.109 174.700 -0.031 0.000 0.985 106 T CA -0.737 61.438 62.100 0.125 0.000 1.008 106 T CB 1.203 70.057 68.868 -0.023 0.000 1.005 106 T HN 0.560 nan 8.240 nan 0.000 0.444 107 R N 3.207 123.526 120.500 -0.300 0.000 2.570 107 R HA 0.295 4.636 4.340 0.001 0.000 0.277 107 R C 0.927 177.040 176.300 -0.312 0.000 1.039 107 R CA 0.277 55.943 56.100 -0.724 0.000 1.065 107 R CB 0.128 29.893 30.300 -0.892 0.000 0.964 107 R HN 0.818 nan 8.270 nan 0.000 0.428 108 I N -0.783 119.642 120.570 -0.242 0.000 4.526 108 I HA 0.381 4.551 4.170 0.001 0.000 0.330 108 I C -0.167 175.917 176.117 -0.055 0.000 1.323 108 I CA -0.594 60.642 61.300 -0.106 0.000 1.218 108 I CB 0.421 38.381 38.000 -0.067 0.000 1.233 108 I HN 0.357 nan 8.210 nan 0.000 0.430 109 R N 0.000 120.468 120.500 -0.053 0.000 2.786 109 R HA 0.000 4.341 4.340 0.001 0.000 0.208 109 R CA 0.000 56.102 56.100 0.004 0.000 0.921 109 R CB 0.000 30.332 30.300 0.054 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535