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 1s7z_1_A DATA FIRST_RESID 6 DATA SEQUENCE TYNNVFDHAY EXLKENIRYD DIRDTDDLHD AIHXAADNAV PHYYADIFSV DATA SEQUENCE XASEGIDLEF EDSGLXPDTK DVIRILQARI YEQLTIDLWE DAEDLLNEYL DATA SEQUENCE EEVEE 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.744 174.700 0.074 0.000 1.109 6 T CA 0.000 62.144 62.100 0.073 0.000 1.349 6 T CB 0.000 68.900 68.868 0.053 0.000 0.612 7 Y N 1.963 122.275 120.300 0.020 0.000 2.181 7 Y HA -0.041 5.163 4.550 1.091 0.000 0.288 7 Y C 2.185 178.112 175.900 0.046 0.000 1.146 7 Y CA 2.188 60.303 58.100 0.026 0.000 1.164 7 Y CB -0.459 38.002 38.460 0.002 0.000 0.982 7 Y HN 0.678 nan 8.280 nan 0.000 0.515 8 N N 0.699 119.401 118.700 0.003 0.000 2.166 8 N HA -0.188 5.210 4.740 1.097 0.000 0.186 8 N C 1.283 176.724 175.510 -0.115 0.000 1.019 8 N CA 1.724 54.744 53.050 -0.051 0.000 0.856 8 N CB -0.596 37.891 38.487 0.001 0.000 0.993 8 N HN 0.619 nan 8.380 nan 0.000 0.426 9 N N -0.019 118.605 118.700 -0.127 0.000 2.142 9 N HA -0.063 5.335 4.740 1.097 0.000 0.186 9 N C 1.751 177.078 175.510 -0.304 0.000 1.023 9 N CA 0.751 53.671 53.050 -0.216 0.000 0.852 9 N CB 0.035 38.434 38.487 -0.147 0.000 0.998 9 N HN -0.052 nan 8.380 nan 0.000 0.424 10 V N 0.853 120.652 119.914 -0.193 0.000 2.343 10 V HA -0.217 4.561 4.120 1.097 0.000 0.247 10 V C 1.830 177.785 176.094 -0.230 0.000 1.051 10 V CA 1.436 63.649 62.300 -0.144 0.000 1.036 10 V CB -0.661 31.093 31.823 -0.115 0.000 0.654 10 V HN 0.283 nan 8.190 nan 0.000 0.451 11 F N 1.607 121.250 119.950 -0.512 0.000 2.171 11 F HA -0.164 5.019 4.527 1.093 0.000 0.300 11 F C 2.137 177.805 175.800 -0.221 0.000 1.090 11 F CA 1.817 59.559 58.000 -0.430 0.000 1.293 11 F CB -0.346 38.340 39.000 -0.524 0.000 1.013 11 F HN 0.216 nan 8.300 nan 0.000 0.486 12 D N -0.817 119.418 120.400 -0.275 0.000 2.144 12 D HA -0.191 5.108 4.640 1.097 0.000 0.199 12 D C 2.204 178.361 176.300 -0.239 0.000 0.984 12 D CA 1.447 55.268 54.000 -0.298 0.000 0.834 12 D CB -0.604 40.046 40.800 -0.251 0.000 0.955 12 D HN 0.404 nan 8.370 nan 0.000 0.465 13 H N 0.460 119.419 119.070 -0.185 0.000 2.357 13 H HA 0.085 5.298 4.556 1.094 0.000 0.301 13 H C 2.111 177.322 175.328 -0.194 0.000 1.082 13 H CA 1.202 57.163 56.048 -0.144 0.000 1.342 13 H CB -0.337 29.357 29.762 -0.113 0.000 1.389 13 H HN 0.104 nan 8.280 nan 0.000 0.511 14 A N 0.610 123.332 122.820 -0.163 0.000 1.898 14 A HA -0.220 4.759 4.320 1.097 0.000 0.216 14 A C 2.312 179.702 177.584 -0.323 0.000 1.181 14 A CA 1.439 53.321 52.037 -0.258 0.000 0.620 14 A CB -1.052 17.754 19.000 -0.324 0.000 0.819 14 A HN 0.463 nan 8.150 nan 0.000 0.442 15 Y N 0.984 120.892 120.300 -0.653 0.000 2.165 15 Y HA -0.072 5.136 4.550 1.096 0.000 0.286 15 Y C 1.380 177.094 175.900 -0.310 0.000 1.155 15 Y CA 1.685 59.454 58.100 -0.552 0.000 1.164 15 Y CB -0.265 37.774 38.460 -0.701 0.000 0.978 15 Y HN 0.424 nan 8.280 nan 0.000 0.513 19 K N 0.643 120.805 120.400 -0.396 0.000 2.032 19 K HA -0.172 4.807 4.320 1.097 0.000 0.209 19 K C 1.532 177.896 176.600 -0.394 0.000 1.048 19 K CA 2.318 58.382 56.287 -0.372 0.000 0.927 19 K CB -0.049 32.256 32.500 -0.326 0.000 0.712 19 K HN 0.508 nan 8.250 nan 0.000 0.441 20 E N 0.514 120.464 120.200 -0.416 0.000 2.051 20 E HA -0.172 4.836 4.350 1.097 0.000 0.192 20 E C 1.847 177.909 176.600 -0.896 0.000 0.991 20 E CA 1.084 57.064 56.400 -0.699 0.000 0.799 20 E CB -0.115 29.269 29.700 -0.527 0.000 0.748 20 E HN 0.262 nan 8.360 nan 0.000 0.449 21 N N 0.905 119.307 118.700 -0.496 0.000 2.149 21 N HA -0.153 5.245 4.740 1.097 0.000 0.188 21 N C 1.880 177.188 175.510 -0.336 0.000 1.019 21 N CA 0.963 53.830 53.050 -0.305 0.000 0.857 21 N CB -0.219 38.156 38.487 -0.187 0.000 0.997 21 N HN 0.210 nan 8.380 nan 0.000 0.426 22 I N 0.762 121.083 120.570 -0.414 0.000 2.179 22 I HA -0.233 4.595 4.170 1.097 0.000 0.242 22 I C 2.674 178.386 176.117 -0.674 0.000 1.088 22 I CA 0.935 61.943 61.300 -0.487 0.000 1.357 22 I CB -0.152 37.567 38.000 -0.469 0.000 1.051 22 I HN 0.115 nan 8.210 nan 0.000 0.409 23 R N 0.252 120.363 120.500 -0.648 0.000 2.066 23 R HA -0.196 4.802 4.340 1.097 0.000 0.232 23 R C 2.488 178.672 176.300 -0.192 0.000 1.131 23 R CA 1.681 57.491 56.100 -0.483 0.000 0.955 23 R CB -0.260 29.861 30.300 -0.298 0.000 0.851 23 R HN 0.228 nan 8.270 nan 0.000 0.432 24 Y N 0.703 120.911 120.300 -0.153 0.000 2.274 24 Y HA -0.128 5.080 4.550 1.097 0.000 0.290 24 Y C 1.291 177.140 175.900 -0.086 0.000 1.145 24 Y CA 0.918 58.963 58.100 -0.092 0.000 1.203 24 Y CB -0.172 38.242 38.460 -0.076 0.000 0.984 24 Y HN 0.141 nan 8.280 nan 0.000 0.533 25 D N -1.042 119.362 120.400 0.006 0.000 2.440 25 D HA 0.050 5.348 4.640 1.097 0.000 0.216 25 D C -0.130 176.146 176.300 -0.040 0.000 1.150 25 D CA 0.233 54.228 54.000 -0.009 0.000 0.832 25 D CB -0.340 40.448 40.800 -0.020 0.000 0.992 25 D HN 0.133 nan 8.370 nan 0.000 0.502 26 D N 0.963 121.307 120.400 -0.092 0.000 2.735 26 D HA -0.214 5.084 4.640 1.097 0.000 0.235 26 D C -0.582 175.698 176.300 -0.034 0.000 1.175 26 D CA 0.326 54.305 54.000 -0.035 0.000 0.683 26 D CB -1.192 39.672 40.800 0.106 0.000 1.008 26 D HN 0.319 nan 8.370 nan 0.000 0.416 27 I N 0.963 121.429 120.570 -0.173 0.000 2.441 27 I HA 0.194 5.022 4.170 1.097 0.000 0.287 27 I C 1.784 177.907 176.117 0.010 0.000 1.049 27 I CA -0.283 60.971 61.300 -0.078 0.000 1.381 27 I CB 1.100 39.026 38.000 -0.122 0.000 1.409 27 I HN 0.141 nan 8.210 nan 0.000 0.523 28 R N 2.761 123.300 120.500 0.064 0.000 2.487 28 R HA 0.208 5.207 4.340 1.097 0.000 0.272 28 R C -0.601 175.747 176.300 0.079 0.000 0.928 28 R CA -0.219 55.944 56.100 0.106 0.000 1.077 28 R CB 0.609 30.973 30.300 0.107 0.000 1.265 28 R HN 0.609 nan 8.270 nan 0.000 0.537 29 D N -0.277 120.163 120.400 0.067 0.000 2.780 29 D HA 0.060 5.358 4.640 1.097 0.000 0.242 29 D C 0.971 177.331 176.300 0.100 0.000 1.135 29 D CA -0.331 53.715 54.000 0.077 0.000 0.859 29 D CB 1.831 42.673 40.800 0.069 0.000 1.530 29 D HN -0.026 nan 8.370 nan 0.000 0.493 30 T N -0.109 114.526 114.554 0.135 0.000 2.929 30 T HA -0.156 4.852 4.350 1.097 0.000 0.271 30 T C 1.178 176.047 174.700 0.282 0.000 1.085 30 T CA 1.077 63.320 62.100 0.238 0.000 1.125 30 T CB -0.157 68.891 68.868 0.299 0.000 0.874 30 T HN 0.346 nan 8.240 nan 0.000 0.494 31 D N 1.083 121.590 120.400 0.177 0.000 2.363 31 D HA 0.034 5.332 4.640 1.097 0.000 0.226 31 D C 0.745 177.140 176.300 0.157 0.000 1.020 31 D CA 0.435 54.532 54.000 0.162 0.000 0.892 31 D CB 0.020 40.876 40.800 0.093 0.000 0.900 31 D HN 0.333 nan 8.370 nan 0.000 0.531 32 D N -0.515 119.971 120.400 0.144 0.000 2.535 32 D HA 0.137 5.436 4.640 1.097 0.000 0.229 32 D C 1.386 177.741 176.300 0.092 0.000 1.238 32 D CA -0.064 53.999 54.000 0.106 0.000 0.824 32 D CB 0.679 41.518 40.800 0.064 0.000 1.045 32 D HN 0.254 nan 8.370 nan 0.000 0.500 33 L N 0.002 121.302 121.223 0.128 0.000 2.513 33 L HA 0.024 5.022 4.340 1.097 0.000 0.222 33 L C 2.225 179.055 176.870 -0.068 0.000 1.096 33 L CA 0.129 54.949 54.840 -0.033 0.000 0.857 33 L CB 0.107 42.066 42.059 -0.167 0.000 1.026 33 L HN 0.185 nan 8.230 nan 0.000 0.469 34 H N 1.102 120.239 119.070 0.110 0.000 2.265 34 H HA -0.258 4.957 4.556 1.098 0.000 0.293 34 H C 1.234 176.648 175.328 0.143 0.000 1.089 34 H CA 2.503 58.691 56.048 0.232 0.000 1.244 34 H CB 0.238 30.185 29.762 0.309 0.000 1.355 34 H HN 0.317 nan 8.280 nan 0.000 0.485 35 D N 0.282 120.804 120.400 0.203 0.000 2.144 35 D HA -0.045 5.253 4.640 1.097 0.000 0.200 35 D C 2.301 178.596 176.300 -0.008 0.000 0.978 35 D CA 1.158 55.226 54.000 0.113 0.000 0.833 35 D CB -0.530 40.355 40.800 0.141 0.000 0.961 35 D HN 0.502 nan 8.370 nan 0.000 0.470 36 A N 0.593 123.374 122.820 -0.066 0.000 1.933 36 A HA -0.125 4.853 4.320 1.097 0.000 0.218 36 A C 2.336 179.795 177.584 -0.208 0.000 1.175 36 A CA 0.798 52.758 52.037 -0.129 0.000 0.628 36 A CB -0.644 18.258 19.000 -0.163 0.000 0.814 36 A HN 0.183 nan 8.150 nan 0.000 0.444 37 I N -0.971 119.406 120.570 -0.322 0.000 2.179 37 I HA -0.154 4.674 4.170 1.097 0.000 0.242 37 I C 1.500 177.367 176.117 -0.418 0.000 1.088 37 I CA 0.618 61.632 61.300 -0.477 0.000 1.357 37 I CB -0.460 37.044 38.000 -0.827 0.000 1.051 37 I HN 0.391 nan 8.210 nan 0.000 0.409 41 A N 0.513 123.211 122.820 -0.204 0.000 1.883 41 A HA -0.176 4.803 4.320 1.097 0.000 0.217 41 A C 1.642 179.222 177.584 -0.007 0.000 1.186 41 A CA 2.645 54.548 52.037 -0.222 0.000 0.624 41 A CB -0.782 17.886 19.000 -0.554 0.000 0.822 41 A HN 0.564 nan 8.150 nan 0.000 0.444 42 D N -0.395 120.080 120.400 0.125 0.000 2.117 42 D HA -0.123 5.175 4.640 1.097 0.000 0.197 42 D C 1.541 177.875 176.300 0.057 0.000 0.987 42 D CA 1.393 55.515 54.000 0.203 0.000 0.829 42 D CB -0.144 40.779 40.800 0.206 0.000 0.961 42 D HN 0.385 nan 8.370 nan 0.000 0.460 43 N N -0.378 118.330 118.700 0.014 0.000 2.459 43 N HA -0.008 5.390 4.740 1.097 0.000 0.181 43 N C 1.138 176.610 175.510 -0.064 0.000 1.046 43 N CA 0.902 53.941 53.050 -0.019 0.000 0.904 43 N CB -0.029 38.444 38.487 -0.023 0.000 0.964 43 N HN 0.225 nan 8.380 nan 0.000 0.444 44 A N 0.241 123.021 122.820 -0.067 0.000 2.169 44 A HA 0.139 5.118 4.320 1.097 0.000 0.210 44 A C 0.855 178.391 177.584 -0.080 0.000 1.168 44 A CA -0.177 51.817 52.037 -0.071 0.000 0.813 44 A CB -0.232 18.728 19.000 -0.067 0.000 0.861 44 A HN 0.077 nan 8.150 nan 0.000 0.481 45 V N -0.686 119.179 119.914 -0.080 0.000 2.673 45 V HA 0.321 5.100 4.120 1.097 0.000 0.303 45 V C -2.501 173.453 176.094 -0.234 0.000 1.046 45 V CA -1.904 60.344 62.300 -0.087 0.000 1.126 45 V CB -0.148 31.663 31.823 -0.021 0.000 0.934 45 V HN 0.245 nan 8.190 nan 0.000 0.487 46 P HA 0.283 nan 4.420 nan 0.000 0.274 46 P C 0.124 177.269 177.300 -0.259 0.000 1.237 46 P CA -0.051 62.952 63.100 -0.163 0.000 0.793 46 P CB 0.585 32.282 31.700 -0.005 0.000 0.977 47 H N -0.520 118.495 119.070 -0.090 0.000 2.476 47 H HA 0.089 5.303 4.556 1.098 0.000 0.292 47 H C 0.234 175.514 175.328 -0.081 0.000 1.019 47 H CA 0.624 56.582 56.048 -0.150 0.000 1.330 47 H CB -0.238 29.328 29.762 -0.326 0.000 1.451 47 H HN 0.379 nan 8.280 nan 0.000 0.535 48 Y N 0.977 121.401 120.300 0.208 0.000 2.425 48 Y HA -0.071 5.132 4.550 1.087 0.000 0.331 48 Y C 1.202 177.229 175.900 0.212 0.000 1.157 48 Y CA -0.470 57.741 58.100 0.185 0.000 1.372 48 Y CB 0.242 38.780 38.460 0.131 0.000 1.253 48 Y HN 0.031 nan 8.280 nan 0.000 0.536 49 Y N 1.427 121.827 120.300 0.167 0.000 2.151 49 Y HA -0.310 4.906 4.550 1.110 0.000 0.284 49 Y C 2.271 178.189 175.900 0.030 0.000 1.166 49 Y CA 1.255 59.343 58.100 -0.021 0.000 1.163 49 Y CB -1.300 37.191 38.460 0.052 0.000 0.974 49 Y HN 0.734 nan 8.280 nan 0.000 0.511 50 A N -0.063 122.975 122.820 0.364 0.000 1.933 50 A HA -0.168 4.810 4.320 1.097 0.000 0.218 50 A C 1.966 179.706 177.584 0.260 0.000 1.175 50 A CA 1.923 54.164 52.037 0.340 0.000 0.628 50 A CB -0.579 18.551 19.000 0.216 0.000 0.814 50 A HN 0.373 nan 8.150 nan 0.000 0.444 51 D N -0.165 120.369 120.400 0.224 0.000 2.149 51 D HA -0.039 5.260 4.640 1.097 0.000 0.201 51 D C 1.860 178.229 176.300 0.115 0.000 0.972 51 D CA 0.851 54.956 54.000 0.174 0.000 0.835 51 D CB -0.253 40.665 40.800 0.197 0.000 0.966 51 D HN 0.516 nan 8.370 nan 0.000 0.476 52 I N 0.374 120.969 120.570 0.041 0.000 2.179 52 I HA -0.270 4.559 4.170 1.097 0.000 0.242 52 I C 2.064 178.157 176.117 -0.041 0.000 1.088 52 I CA 0.877 62.134 61.300 -0.072 0.000 1.357 52 I CB -0.201 37.649 38.000 -0.250 0.000 1.051 52 I HN -0.126 nan 8.210 nan 0.000 0.409 53 F N 0.175 120.172 119.950 0.079 0.000 2.171 53 F HA -0.224 4.315 4.527 0.020 0.000 0.300 53 F C 2.920 178.756 175.800 0.059 0.000 1.090 53 F CA 1.577 59.614 58.000 0.061 0.000 1.293 53 F CB -1.095 37.948 39.000 0.071 0.000 1.013 53 F HN 0.004 nan 8.300 nan 0.000 0.486 54 S N -0.438 115.406 115.700 0.240 0.000 2.383 54 S HA -0.052 5.077 4.470 1.097 0.000 0.227 54 S C 1.241 175.920 174.600 0.131 0.000 1.026 54 S CA 0.278 58.574 58.200 0.161 0.000 0.981 54 S CB -0.433 62.849 63.200 0.136 0.000 0.818 54 S HN -0.061 nan 8.310 nan 0.000 0.472 58 S N 1.122 116.855 115.700 0.056 0.000 2.738 58 S HA 0.577 5.705 4.470 1.097 0.000 0.284 58 S C 0.002 174.621 174.600 0.031 0.000 1.146 58 S CA -0.230 58.002 58.200 0.053 0.000 0.997 58 S CB 0.531 63.782 63.200 0.085 0.000 1.081 58 S HN 0.538 nan 8.310 nan 0.000 0.553 59 E N -0.220 120.000 120.200 0.033 0.000 2.376 59 E HA 0.371 5.380 4.350 1.097 0.000 0.266 59 E C 0.849 177.449 176.600 -0.000 0.000 1.009 59 E CA 0.281 56.685 56.400 0.007 0.000 0.902 59 E CB 0.068 29.776 29.700 0.014 0.000 0.972 59 E HN 1.374 nan 8.360 nan 0.000 0.439 60 G N 2.770 111.515 108.800 -0.091 0.000 2.192 60 G HA2 -0.202 4.417 3.960 1.097 0.000 0.193 60 G HA3 -0.202 4.417 3.960 1.097 0.000 0.193 60 G C -0.052 174.569 174.900 -0.465 0.000 0.999 60 G CA -0.030 44.951 45.100 -0.200 0.000 0.659 60 G HN 0.632 nan 8.290 nan 0.000 0.503 61 I N 1.186 121.520 120.570 -0.393 0.000 2.644 61 I HA 0.463 5.292 4.170 1.097 0.000 0.291 61 I C -1.508 174.466 176.117 -0.238 0.000 1.180 61 I CA -0.908 60.129 61.300 -0.439 0.000 1.040 61 I CB 1.646 39.267 38.000 -0.631 0.000 1.255 61 I HN -0.044 nan 8.210 nan 0.000 0.422 62 D N 5.496 125.771 120.400 -0.208 0.000 2.440 62 D HA 0.212 5.510 4.640 1.097 0.000 0.258 62 D C 0.601 176.810 176.300 -0.151 0.000 1.092 62 D CA -0.415 53.500 54.000 -0.141 0.000 1.016 62 D CB 2.004 42.739 40.800 -0.109 0.000 1.141 62 D HN 0.426 nan 8.370 nan 0.000 0.552 63 L N 0.260 121.424 121.223 -0.098 0.000 2.313 63 L HA 0.020 5.019 4.340 1.097 0.000 0.214 63 L C 0.158 176.968 176.870 -0.100 0.000 1.119 63 L CA 1.376 56.163 54.840 -0.089 0.000 0.809 63 L CB -0.331 41.720 42.059 -0.014 0.000 0.933 63 L HN 0.226 nan 8.230 nan 0.000 0.449 64 E N -0.450 119.709 120.200 -0.068 0.000 2.354 64 E HA 0.230 5.238 4.350 1.097 0.000 0.269 64 E C -0.749 175.821 176.600 -0.050 0.000 1.036 64 E CA 0.006 56.412 56.400 0.011 0.000 0.876 64 E CB 0.302 30.015 29.700 0.021 0.000 1.009 64 E HN 0.007 nan 8.360 nan 0.000 0.416 65 F N 1.378 121.332 119.950 0.007 0.000 2.399 65 F HA 0.113 5.298 4.527 1.096 0.000 0.342 65 F C 1.725 177.533 175.800 0.014 0.000 1.106 65 F CA -0.146 57.864 58.000 0.017 0.000 1.196 65 F CB 1.000 40.016 39.000 0.027 0.000 1.163 65 F HN 0.534 nan 8.300 nan 0.000 0.547 66 E N 0.808 121.116 120.200 0.181 0.000 2.051 66 E HA -0.129 4.879 4.350 1.097 0.000 0.189 66 E C -0.196 176.481 176.600 0.128 0.000 0.979 66 E CA 1.018 57.487 56.400 0.115 0.000 0.803 66 E CB 0.069 29.813 29.700 0.073 0.000 0.761 66 E HN 0.461 nan 8.360 nan 0.000 0.451 67 D N -1.026 119.477 120.400 0.172 0.000 2.471 67 D HA 0.220 5.518 4.640 1.097 0.000 0.245 67 D C -0.185 176.185 176.300 0.115 0.000 1.116 67 D CA -0.208 53.867 54.000 0.124 0.000 0.853 67 D CB 1.542 42.412 40.800 0.117 0.000 1.123 67 D HN -0.109 nan 8.370 nan 0.000 0.540 68 S N 1.833 117.557 115.700 0.040 0.000 2.474 68 S HA 0.001 5.130 4.470 1.097 0.000 0.235 68 S C 1.899 176.437 174.600 -0.103 0.000 0.997 68 S CA 0.836 58.994 58.200 -0.070 0.000 0.949 68 S CB 0.083 63.252 63.200 -0.052 0.000 0.766 68 S HN 0.701 nan 8.310 nan 0.000 0.517 69 G N 0.801 109.586 108.800 -0.026 0.000 2.498 69 G HA2 0.031 4.649 3.960 1.097 0.000 0.219 69 G HA3 0.031 4.649 3.960 1.097 0.000 0.219 69 G C 0.396 175.292 174.900 -0.006 0.000 1.119 69 G CA 0.562 45.653 45.100 -0.016 0.000 0.766 69 G HN 0.274 nan 8.290 nan 0.000 0.552 73 D N 1.208 121.562 120.400 -0.077 0.000 2.402 73 D HA 0.427 5.726 4.640 1.097 0.000 0.235 73 D C -0.775 175.503 176.300 -0.036 0.000 1.226 73 D CA 0.801 54.767 54.000 -0.057 0.000 0.918 73 D CB 0.398 41.169 40.800 -0.048 0.000 1.043 73 D HN 0.434 nan 8.370 nan 0.000 0.506 74 T N 1.827 116.364 114.554 -0.029 0.000 2.853 74 T HA 0.254 5.262 4.350 1.097 0.000 0.311 74 T C 0.650 175.348 174.700 -0.004 0.000 1.307 74 T CA -0.624 61.467 62.100 -0.015 0.000 1.019 74 T CB 1.188 70.047 68.868 -0.016 0.000 1.264 74 T HN 0.186 nan 8.240 nan 0.000 0.497 75 K N 0.834 121.236 120.400 0.004 0.000 2.418 75 K HA 0.123 5.101 4.320 1.097 0.000 0.195 75 K C -0.385 176.226 176.600 0.019 0.000 1.035 75 K CA 0.179 56.474 56.287 0.013 0.000 1.003 75 K CB 0.146 32.656 32.500 0.016 0.000 0.793 75 K HN 0.432 nan 8.250 nan 0.000 0.494 76 D N 1.388 121.795 120.400 0.013 0.000 2.367 76 D HA -0.018 5.281 4.640 1.097 0.000 0.255 76 D C 1.020 177.318 176.300 -0.004 0.000 1.300 76 D CA 0.040 54.046 54.000 0.010 0.000 0.959 76 D CB 1.017 41.818 40.800 0.002 0.000 1.064 76 D HN -0.234 nan 8.370 nan 0.000 0.509 77 V N 2.840 122.760 119.914 0.010 0.000 2.324 77 V HA -0.278 4.501 4.120 1.097 0.000 0.250 77 V C 2.231 178.292 176.094 -0.054 0.000 1.060 77 V CA 1.143 63.451 62.300 0.014 0.000 1.042 77 V CB -0.340 31.521 31.823 0.064 0.000 0.650 77 V HN 0.535 nan 8.190 nan 0.000 0.450 78 I N -0.423 120.049 120.570 -0.163 0.000 2.361 78 I HA -0.143 4.686 4.170 1.097 0.000 0.251 78 I C 2.498 178.482 176.117 -0.222 0.000 1.133 78 I CA 1.487 62.572 61.300 -0.359 0.000 1.413 78 I CB -0.368 37.144 38.000 -0.813 0.000 1.073 78 I HN 0.144 nan 8.210 nan 0.000 0.424 79 R N -0.039 120.388 120.500 -0.121 0.000 2.115 79 R HA 0.033 5.031 4.340 1.097 0.000 0.226 79 R C 2.263 178.562 176.300 -0.002 0.000 1.100 79 R CA 1.206 57.269 56.100 -0.061 0.000 0.980 79 R CB -0.801 29.477 30.300 -0.037 0.000 0.875 79 R HN 0.384 nan 8.270 nan 0.000 0.445 80 I N 0.942 121.526 120.570 0.024 0.000 2.179 80 I HA -0.281 4.548 4.170 1.097 0.000 0.242 80 I C 2.237 178.455 176.117 0.167 0.000 1.088 80 I CA 1.243 62.617 61.300 0.123 0.000 1.357 80 I CB -0.275 37.788 38.000 0.105 0.000 1.051 80 I HN 0.053 nan 8.210 nan 0.000 0.409 81 L N -0.027 121.221 121.223 0.043 0.000 2.046 81 L HA -0.264 4.734 4.340 1.097 0.000 0.208 81 L C 2.658 179.517 176.870 -0.019 0.000 1.077 81 L CA 1.469 56.302 54.840 -0.012 0.000 0.747 81 L CB -0.690 41.313 42.059 -0.093 0.000 0.896 81 L HN 0.361 nan 8.230 nan 0.000 0.432 82 Q N 0.175 119.953 119.800 -0.036 0.000 2.084 82 Q HA -0.209 4.790 4.340 1.097 0.000 0.202 82 Q C 2.286 178.333 176.000 0.077 0.000 0.978 82 Q CA 1.740 57.537 55.803 -0.010 0.000 0.844 82 Q CB -0.067 28.643 28.738 -0.047 0.000 0.898 82 Q HN 0.504 nan 8.270 nan 0.000 0.426 83 A N 0.552 123.445 122.820 0.121 0.000 1.972 83 A HA -0.189 4.789 4.320 1.097 0.000 0.219 83 A C 2.018 179.781 177.584 0.298 0.000 1.169 83 A CA 1.547 53.725 52.037 0.236 0.000 0.635 83 A CB -0.458 18.707 19.000 0.276 0.000 0.810 83 A HN 0.313 nan 8.150 nan 0.000 0.446 84 R N 0.184 120.734 120.500 0.084 0.000 2.090 84 R HA 0.073 5.072 4.340 1.097 0.000 0.228 84 R C 1.710 177.937 176.300 -0.122 0.000 1.110 84 R CA 1.454 57.347 56.100 -0.345 0.000 0.973 84 R CB -0.622 29.362 30.300 -0.527 0.000 0.869 84 R HN 0.545 nan 8.270 nan 0.000 0.440 85 I N -0.430 120.147 120.570 0.012 0.000 2.179 85 I HA -0.287 4.541 4.170 1.097 0.000 0.242 85 I C 1.946 178.156 176.117 0.155 0.000 1.088 85 I CA 1.508 62.870 61.300 0.103 0.000 1.357 85 I CB -0.474 37.596 38.000 0.118 0.000 1.051 85 I HN 0.199 nan 8.210 nan 0.000 0.409 86 Y N 1.670 121.995 120.300 0.041 0.000 2.128 86 Y HA -0.333 4.872 4.550 1.092 0.000 0.284 86 Y C 2.653 178.584 175.900 0.051 0.000 1.154 86 Y CA 2.192 60.319 58.100 0.044 0.000 1.149 86 Y CB -0.191 38.302 38.460 0.056 0.000 0.976 86 Y HN 0.167 nan 8.280 nan 0.000 0.505 87 E N -0.440 119.883 120.200 0.205 0.000 2.051 87 E HA -0.326 4.682 4.350 1.097 0.000 0.192 87 E C 2.206 178.812 176.600 0.010 0.000 0.991 87 E CA 1.416 57.885 56.400 0.114 0.000 0.799 87 E CB -0.166 29.643 29.700 0.181 0.000 0.748 87 E HN 0.474 nan 8.360 nan 0.000 0.449 88 Q N 0.647 120.444 119.800 -0.005 0.000 2.124 88 Q HA -0.114 4.885 4.340 1.097 0.000 0.202 88 Q C 2.188 178.267 176.000 0.133 0.000 0.977 88 Q CA 1.254 57.056 55.803 -0.001 0.000 0.850 88 Q CB -0.226 28.424 28.738 -0.145 0.000 0.901 88 Q HN 0.363 nan 8.270 nan 0.000 0.429 89 L N -0.300 121.016 121.223 0.155 0.000 2.012 89 L HA -0.215 4.783 4.340 1.097 0.000 0.210 89 L C 2.496 179.367 176.870 0.000 0.000 1.073 89 L CA 1.864 56.788 54.840 0.141 0.000 0.748 89 L CB -1.103 40.949 42.059 -0.011 0.000 0.891 89 L HN 0.431 nan 8.230 nan 0.000 0.431 90 T N -2.072 112.376 114.554 -0.177 0.000 2.821 90 T HA -0.135 4.873 4.350 1.097 0.000 0.267 90 T C 1.794 176.531 174.700 0.061 0.000 1.046 90 T CA 1.057 63.011 62.100 -0.244 0.000 1.139 90 T CB -0.549 68.066 68.868 -0.420 0.000 0.871 90 T HN 0.209 nan 8.240 nan 0.000 0.454 91 I N 1.851 122.486 120.570 0.108 0.000 2.179 91 I HA -0.150 4.679 4.170 1.097 0.000 0.242 91 I C 2.429 178.651 176.117 0.176 0.000 1.088 91 I CA 1.675 63.077 61.300 0.169 0.000 1.357 91 I CB -0.441 37.611 38.000 0.087 0.000 1.051 91 I HN 0.169 nan 8.210 nan 0.000 0.409 92 D N 0.760 121.248 120.400 0.147 0.000 2.178 92 D HA -0.092 5.206 4.640 1.097 0.000 0.202 92 D C 2.354 178.819 176.300 0.276 0.000 0.974 92 D CA 1.099 55.182 54.000 0.137 0.000 0.841 92 D CB -0.174 40.633 40.800 0.012 0.000 0.953 92 D HN 0.293 nan 8.370 nan 0.000 0.478 93 L N -1.018 120.374 121.223 0.281 0.000 2.056 93 L HA -0.098 4.900 4.340 1.097 0.000 0.207 93 L C 2.343 179.246 176.870 0.055 0.000 1.078 93 L CA 0.887 55.807 54.840 0.133 0.000 0.749 93 L CB -0.382 41.598 42.059 -0.133 0.000 0.901 93 L HN 0.121 nan 8.230 nan 0.000 0.433 94 W N 0.759 122.079 121.300 0.035 0.000 2.374 94 W HA -0.184 5.133 4.660 1.095 0.000 0.288 94 W C 2.457 179.002 176.519 0.042 0.000 1.218 94 W CA 0.796 58.156 57.345 0.026 0.000 1.245 94 W CB -0.041 29.429 29.460 0.017 0.000 1.126 94 W HN 0.157 nan 8.180 nan 0.000 0.545 95 E N -0.456 119.906 120.200 0.271 0.000 2.268 95 E HA -0.174 4.834 4.350 1.097 0.000 0.195 95 E C 0.924 177.622 176.600 0.163 0.000 0.995 95 E CA 1.022 57.529 56.400 0.177 0.000 0.836 95 E CB -0.164 29.603 29.700 0.112 0.000 0.763 95 E HN 0.201 nan 8.360 nan 0.000 0.491 96 D N -0.394 120.115 120.400 0.183 0.000 2.349 96 D HA 0.123 5.421 4.640 1.097 0.000 0.214 96 D C 1.403 177.759 176.300 0.093 0.000 1.063 96 D CA 0.195 54.296 54.000 0.167 0.000 0.847 96 D CB 0.294 41.259 40.800 0.275 0.000 0.933 96 D HN 0.104 nan 8.370 nan 0.000 0.513 97 A N 1.149 124.029 122.820 0.100 0.000 1.865 97 A HA -0.213 4.765 4.320 1.097 0.000 0.217 97 A C 2.021 179.645 177.584 0.067 0.000 1.191 97 A CA 1.219 53.291 52.037 0.059 0.000 0.623 97 A CB -0.278 18.823 19.000 0.168 0.000 0.826 97 A HN 0.119 nan 8.150 nan 0.000 0.444 98 E N -0.095 120.166 120.200 0.102 0.000 2.077 98 E HA -0.201 4.807 4.350 1.097 0.000 0.193 98 E C 1.584 178.221 176.600 0.061 0.000 0.989 98 E CA 1.379 57.828 56.400 0.081 0.000 0.800 98 E CB -0.387 29.363 29.700 0.084 0.000 0.746 98 E HN 0.559 nan 8.360 nan 0.000 0.452 99 D N 0.912 121.351 120.400 0.065 0.000 2.123 99 D HA -0.127 5.171 4.640 1.097 0.000 0.196 99 D C 2.204 178.529 176.300 0.042 0.000 0.992 99 D CA 0.756 54.793 54.000 0.062 0.000 0.833 99 D CB -0.278 40.575 40.800 0.088 0.000 0.954 99 D HN 0.148 nan 8.370 nan 0.000 0.455 100 L N 0.191 121.419 121.223 0.008 0.000 2.056 100 L HA -0.111 4.887 4.340 1.097 0.000 0.207 100 L C 2.570 179.438 176.870 -0.005 0.000 1.078 100 L CA 0.561 55.370 54.840 -0.052 0.000 0.749 100 L CB -0.294 41.658 42.059 -0.179 0.000 0.901 100 L HN 0.040 nan 8.230 nan 0.000 0.433 101 L N -0.415 120.818 121.223 0.017 0.000 2.093 101 L HA -0.195 4.803 4.340 1.097 0.000 0.208 101 L C 2.358 179.286 176.870 0.097 0.000 1.085 101 L CA 0.872 55.756 54.840 0.073 0.000 0.755 101 L CB -0.586 41.511 42.059 0.062 0.000 0.904 101 L HN 0.356 nan 8.230 nan 0.000 0.435 102 N N 0.028 118.764 118.700 0.060 0.000 2.084 102 N HA -0.227 5.171 4.740 1.097 0.000 0.190 102 N C 1.755 177.283 175.510 0.030 0.000 1.030 102 N CA 1.255 54.328 53.050 0.039 0.000 0.849 102 N CB -0.157 38.350 38.487 0.034 0.000 1.012 102 N HN 0.387 nan 8.380 nan 0.000 0.423 103 E N -0.283 119.942 120.200 0.041 0.000 2.118 103 E HA -0.236 4.773 4.350 1.097 0.000 0.195 103 E C 1.866 178.492 176.600 0.043 0.000 0.992 103 E CA 0.864 57.285 56.400 0.035 0.000 0.804 103 E CB -0.136 29.588 29.700 0.040 0.000 0.741 103 E HN 0.413 nan 8.360 nan 0.000 0.458 104 Y N 1.205 121.480 120.300 -0.042 0.000 2.114 104 Y HA -0.181 5.027 4.550 1.098 0.000 0.284 104 Y C 1.919 177.803 175.900 -0.028 0.000 1.143 104 Y CA 1.655 59.727 58.100 -0.047 0.000 1.135 104 Y CB -0.479 37.942 38.460 -0.066 0.000 0.980 104 Y HN 0.010 nan 8.280 nan 0.000 0.499 105 L N 0.190 121.243 121.223 -0.285 0.000 2.042 105 L HA -0.231 4.767 4.340 1.097 0.000 0.210 105 L C 2.037 178.768 176.870 -0.231 0.000 1.076 105 L CA 1.986 56.634 54.840 -0.320 0.000 0.749 105 L CB -0.588 41.409 42.059 -0.104 0.000 0.893 105 L HN 0.279 nan 8.230 nan 0.000 0.432 106 E N -0.467 119.654 120.200 -0.132 0.000 2.511 106 E HA -0.147 4.861 4.350 1.097 0.000 0.196 106 E C 1.348 177.899 176.600 -0.082 0.000 1.066 106 E CA 0.010 56.360 56.400 -0.084 0.000 0.871 106 E CB 0.084 29.761 29.700 -0.039 0.000 0.863 106 E HN 0.403 nan 8.360 nan 0.000 0.520 107 E N 1.092 121.223 120.200 -0.116 0.000 2.494 107 E HA -0.003 5.005 4.350 1.097 0.000 0.193 107 E C -0.236 176.321 176.600 -0.072 0.000 1.074 107 E CA -0.052 56.302 56.400 -0.076 0.000 0.867 107 E CB 0.480 30.144 29.700 -0.060 0.000 0.924 107 E HN 0.065 nan 8.360 nan 0.000 0.502 108 V N -2.507 117.354 119.914 -0.088 0.000 3.049 108 V HA 0.643 5.422 4.120 1.097 0.000 0.309 108 V C -0.971 175.090 176.094 -0.055 0.000 1.148 108 V CA -1.003 61.258 62.300 -0.065 0.000 0.990 108 V CB 2.017 33.797 31.823 -0.072 0.000 1.039 108 V HN 0.061 nan 8.190 nan 0.000 0.430 109 E N 1.106 121.284 120.200 -0.037 0.000 2.354 109 E HA 0.414 5.422 4.350 1.097 0.000 0.283 109 E C -1.156 175.431 176.600 -0.022 0.000 0.938 109 E CA -0.529 55.853 56.400 -0.030 0.000 0.777 109 E CB 2.812 32.497 29.700 -0.025 0.000 1.222 109 E HN 0.987 nan 8.360 nan 0.000 0.423 110 E N 0.000 120.188 120.200 -0.019 0.000 2.725 110 E HA 0.000 5.008 4.350 1.097 0.000 0.291 110 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 110 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440