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 3ic5_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXRWNICVV GAGKIGQXIA ALLKTSSNYS VTVADHDLAA LAVLNRXGVA DATA SEQUENCE TKQVDAKDEA GLAKALGGFD AVISAAPFFL TPIIAKAAKA AGAHYFDLTE DATA SEQUENCE DVAATNAVRA LVEDS 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 0.000 175.449 175.510 -0.102 0.000 1.280 -1 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 -1 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 3 W N 2.140 123.321 121.300 -0.198 0.000 2.303 3 W HA 0.185 4.846 4.660 0.001 0.000 0.318 3 W C 0.698 177.263 176.519 0.076 0.000 1.362 3 W CA -0.082 57.213 57.345 -0.083 0.000 1.234 3 W CB 0.435 29.791 29.460 -0.172 0.000 1.248 3 W HN 0.299 nan 8.180 nan 0.000 0.546 4 N N 4.085 123.014 118.700 0.382 0.000 2.439 4 N HA 0.273 5.014 4.740 0.001 0.000 0.249 4 N C -1.215 174.605 175.510 0.517 0.000 1.003 4 N CA -0.251 53.010 53.050 0.352 0.000 0.942 4 N CB 0.338 38.932 38.487 0.178 0.000 1.115 4 N HN 0.144 nan 8.380 nan 0.000 0.505 5 I N 2.248 123.097 120.570 0.464 0.000 2.441 5 I HA 0.310 4.480 4.170 0.001 0.000 0.295 5 I C -0.073 176.054 176.117 0.016 0.000 0.994 5 I CA -0.968 60.492 61.300 0.268 0.000 1.144 5 I CB 1.058 39.154 38.000 0.160 0.000 1.314 5 I HN 0.486 nan 8.210 nan 0.000 0.445 6 C N 6.999 126.067 119.300 -0.386 0.000 2.298 6 C HA 0.689 5.149 4.460 0.001 0.000 0.323 6 C C -0.069 174.744 174.990 -0.295 0.000 1.284 6 C CA -0.274 58.318 59.018 -0.711 0.000 1.577 6 C CB 0.478 27.378 27.740 -1.401 0.000 2.249 6 C HN 0.540 nan 8.230 nan 0.000 0.497 7 V N 7.305 127.104 119.914 -0.192 0.000 2.370 7 V HA 0.360 4.481 4.120 0.001 0.000 0.279 7 V C 0.014 176.059 176.094 -0.082 0.000 1.029 7 V CA -0.261 61.981 62.300 -0.098 0.000 0.870 7 V CB 1.538 33.321 31.823 -0.066 0.000 0.984 7 V HN 0.720 nan 8.190 nan 0.000 0.451 8 V N 4.593 124.481 119.914 -0.043 0.000 2.333 8 V HA 0.861 4.982 4.120 0.001 0.000 0.274 8 V C 0.552 176.641 176.094 -0.008 0.000 1.028 8 V CA 0.310 62.597 62.300 -0.020 0.000 0.851 8 V CB 0.757 32.587 31.823 0.011 0.000 1.000 8 V HN 1.226 nan 8.190 nan 0.000 0.456 9 G N 4.151 112.944 108.800 -0.010 0.000 3.438 9 G HA2 0.289 4.250 3.960 0.001 0.000 0.684 9 G HA3 0.289 4.250 3.960 0.001 0.000 0.684 9 G C -0.118 174.765 174.900 -0.028 0.000 1.192 9 G CA -0.261 44.832 45.100 -0.012 0.000 1.013 9 G HN 1.321 nan 8.290 nan 0.000 0.530 10 A N 1.541 124.336 122.820 -0.043 0.000 2.507 10 A HA 0.744 5.065 4.320 0.001 0.000 0.270 10 A C 1.535 179.096 177.584 -0.037 0.000 1.318 10 A CA 1.265 53.274 52.037 -0.046 0.000 0.924 10 A CB -0.173 18.787 19.000 -0.067 0.000 1.061 10 A HN 2.029 nan 8.150 nan 0.000 0.516 11 G N -0.492 108.292 108.800 -0.026 0.000 2.494 11 G HA2 0.237 4.197 3.960 0.001 0.000 0.270 11 G HA3 0.237 4.197 3.960 0.001 0.000 0.270 11 G C 0.958 175.850 174.900 -0.014 0.000 1.423 11 G CA 0.137 45.227 45.100 -0.016 0.000 1.055 11 G HN 0.317 nan 8.290 nan 0.000 0.536 12 K N -1.174 119.222 120.400 -0.008 0.000 2.009 12 K HA -0.042 4.278 4.320 0.001 0.000 0.210 12 K C 2.380 178.975 176.600 -0.009 0.000 1.049 12 K CA 1.261 57.544 56.287 -0.007 0.000 0.929 12 K CB -0.281 32.217 32.500 -0.002 0.000 0.714 12 K HN 0.429 nan 8.250 nan 0.000 0.440 13 I N 0.461 121.026 120.570 -0.009 0.000 2.315 13 I HA -0.166 4.005 4.170 0.001 0.000 0.248 13 I C 2.266 178.374 176.117 -0.015 0.000 1.117 13 I CA 1.216 62.510 61.300 -0.010 0.000 1.404 13 I CB -0.453 37.543 38.000 -0.007 0.000 1.071 13 I HN 0.457 nan 8.210 nan 0.000 0.419 14 G N 0.035 108.825 108.800 -0.017 0.000 2.446 14 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 14 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 14 G C 0.951 175.837 174.900 -0.023 0.000 1.168 14 G CA 0.210 45.297 45.100 -0.023 0.000 0.771 14 G HN 0.385 nan 8.290 nan 0.000 0.551 18 A N 1.170 123.967 122.820 -0.039 0.000 1.892 18 A HA -0.048 4.273 4.320 0.001 0.000 0.218 18 A C 2.317 179.891 177.584 -0.017 0.000 1.188 18 A CA 2.662 54.684 52.037 -0.025 0.000 0.631 18 A CB -1.138 17.852 19.000 -0.016 0.000 0.822 18 A HN 0.637 nan 8.150 nan 0.000 0.447 19 A N -0.975 121.835 122.820 -0.017 0.000 1.930 19 A HA 0.062 4.382 4.320 0.001 0.000 0.217 19 A C 2.098 179.674 177.584 -0.013 0.000 1.175 19 A CA 1.606 53.638 52.037 -0.009 0.000 0.627 19 A CB -0.558 18.437 19.000 -0.008 0.000 0.815 19 A HN 0.595 nan 8.150 nan 0.000 0.443 20 L N 0.009 121.214 121.223 -0.030 0.000 1.989 20 L HA -0.143 4.198 4.340 0.001 0.000 0.211 20 L C 2.342 179.187 176.870 -0.042 0.000 1.071 20 L CA 1.819 56.633 54.840 -0.042 0.000 0.749 20 L CB -0.671 41.344 42.059 -0.073 0.000 0.890 20 L HN 0.418 nan 8.230 nan 0.000 0.431 21 L N -0.690 120.495 121.223 -0.063 0.000 2.046 21 L HA -0.246 4.094 4.340 0.001 0.000 0.208 21 L C 2.637 179.539 176.870 0.054 0.000 1.077 21 L CA 1.658 56.477 54.840 -0.036 0.000 0.747 21 L CB -0.667 41.362 42.059 -0.050 0.000 0.896 21 L HN 0.331 nan 8.230 nan 0.000 0.432 22 K N 0.109 120.530 120.400 0.036 0.000 2.074 22 K HA -0.231 4.089 4.320 0.001 0.000 0.209 22 K C 2.049 178.676 176.600 0.046 0.000 1.048 22 K CA 2.109 58.424 56.287 0.046 0.000 0.926 22 K CB -0.113 32.405 32.500 0.029 0.000 0.713 22 K HN 0.448 nan 8.250 nan 0.000 0.444 23 T N -1.310 113.265 114.554 0.034 0.000 3.055 23 T HA -0.032 4.318 4.350 0.001 0.000 0.265 23 T C 1.076 175.807 174.700 0.052 0.000 1.111 23 T CA 0.442 62.562 62.100 0.033 0.000 1.118 23 T CB -0.266 68.613 68.868 0.020 0.000 0.909 23 T HN 0.253 nan 8.240 nan 0.000 0.501 24 S N 1.384 117.133 115.700 0.082 0.000 2.603 24 S HA 0.320 4.790 4.470 0.001 0.000 0.268 24 S C 1.402 176.070 174.600 0.112 0.000 1.317 24 S CA -0.161 58.114 58.200 0.125 0.000 1.012 24 S CB 1.359 64.705 63.200 0.242 0.000 0.926 24 S HN 0.438 nan 8.310 nan 0.000 0.539 25 S N 1.047 116.801 115.700 0.089 0.000 2.470 25 S HA 0.052 4.522 4.470 0.001 0.000 0.225 25 S C 0.978 175.578 174.600 0.000 0.000 1.006 25 S CA 0.057 58.279 58.200 0.037 0.000 0.934 25 S CB -0.599 62.611 63.200 0.017 0.000 0.778 25 S HN 0.819 nan 8.310 nan 0.000 0.517 26 N N -0.034 118.675 118.700 0.015 0.000 2.230 26 N HA 0.224 4.964 4.740 0.001 0.000 0.202 26 N C -1.236 174.057 175.510 -0.361 0.000 1.119 26 N CA 0.158 53.092 53.050 -0.194 0.000 0.851 26 N CB 0.523 38.870 38.487 -0.232 0.000 0.990 26 N HN 0.399 nan 8.380 nan 0.000 0.497 27 Y N -0.039 120.302 120.300 0.069 0.000 2.512 27 Y HA 0.356 4.906 4.550 0.000 0.000 0.348 27 Y C -0.078 175.871 175.900 0.082 0.000 0.990 27 Y CA -0.787 57.382 58.100 0.115 0.000 1.033 27 Y CB 1.896 40.427 38.460 0.118 0.000 1.259 27 Y HN -0.280 nan 8.280 nan 0.000 0.461 28 S N 1.279 117.139 115.700 0.266 0.000 2.513 28 S HA 0.723 5.194 4.470 0.001 0.000 0.299 28 S C -1.437 173.302 174.600 0.232 0.000 1.087 28 S CA -0.780 57.539 58.200 0.198 0.000 1.012 28 S CB 2.030 65.320 63.200 0.150 0.000 1.044 28 S HN 0.445 nan 8.310 nan 0.000 0.485 29 V N 2.638 122.658 119.914 0.175 0.000 2.709 29 V HA 0.747 4.868 4.120 0.001 0.000 0.308 29 V C -1.014 175.164 176.094 0.139 0.000 1.062 29 V CA -0.076 62.311 62.300 0.145 0.000 0.901 29 V CB 2.277 34.145 31.823 0.074 0.000 1.003 29 V HN 0.937 nan 8.190 nan 0.000 0.425 30 T N 5.259 119.888 114.554 0.124 0.000 2.876 30 T HA 0.639 4.990 4.350 0.001 0.000 0.289 30 T C -0.921 173.758 174.700 -0.036 0.000 1.014 30 T CA -0.387 61.766 62.100 0.089 0.000 0.986 30 T CB 1.726 70.740 68.868 0.244 0.000 1.021 30 T HN 0.529 nan 8.240 nan 0.000 0.458 31 V N 2.301 122.204 119.914 -0.017 0.000 2.417 31 V HA 0.781 4.902 4.120 0.001 0.000 0.291 31 V C 0.037 176.108 176.094 -0.038 0.000 1.024 31 V CA -0.855 61.419 62.300 -0.044 0.000 0.861 31 V CB 1.380 33.186 31.823 -0.028 0.000 0.985 31 V HN 1.089 nan 8.190 nan 0.000 0.436 32 A N 3.702 126.488 122.820 -0.056 0.000 2.318 32 A HA 0.842 5.162 4.320 0.001 0.000 0.324 32 A C -0.782 176.791 177.584 -0.018 0.000 1.170 32 A CA -0.341 51.678 52.037 -0.029 0.000 0.810 32 A CB 1.242 20.220 19.000 -0.037 0.000 1.198 32 A HN 0.891 nan 8.150 nan 0.000 0.484 33 D N -1.390 119.002 120.400 -0.014 0.000 2.622 33 D HA 0.323 4.963 4.640 0.001 0.000 0.255 33 D C 0.832 177.117 176.300 -0.024 0.000 1.246 33 D CA -0.337 53.643 54.000 -0.034 0.000 0.795 33 D CB 0.861 41.584 40.800 -0.129 0.000 1.369 33 D HN 0.594 nan 8.370 nan 0.000 0.425 34 H N 0.047 119.118 119.070 0.002 0.000 2.535 34 H HA 0.099 4.655 4.556 0.001 0.000 0.273 34 H C -0.280 175.053 175.328 0.007 0.000 0.983 34 H CA 0.242 56.294 56.048 0.007 0.000 1.238 34 H CB 0.251 30.018 29.762 0.009 0.000 1.412 34 H HN 0.207 nan 8.280 nan 0.000 0.562 35 D N 1.196 121.298 120.400 -0.498 0.000 2.359 35 D HA 0.114 4.754 4.640 0.001 0.000 0.230 35 D C 1.180 177.395 176.300 -0.140 0.000 1.118 35 D CA -0.419 53.405 54.000 -0.293 0.000 0.844 35 D CB 1.129 41.695 40.800 -0.390 0.000 1.059 35 D HN 0.165 nan 8.370 nan 0.000 0.493 36 L N 3.088 124.273 121.223 -0.063 0.000 2.141 36 L HA -0.086 4.255 4.340 0.001 0.000 0.209 36 L C 2.364 179.213 176.870 -0.035 0.000 1.094 36 L CA 1.001 55.819 54.840 -0.037 0.000 0.763 36 L CB -0.290 41.762 42.059 -0.012 0.000 0.908 36 L HN 0.437 nan 8.230 nan 0.000 0.437 37 A N 0.288 123.087 122.820 -0.036 0.000 1.898 37 A HA -0.111 4.210 4.320 0.001 0.000 0.216 37 A C 2.589 180.150 177.584 -0.038 0.000 1.181 37 A CA 1.500 53.520 52.037 -0.028 0.000 0.620 37 A CB -0.636 18.352 19.000 -0.020 0.000 0.819 37 A HN 0.360 nan 8.150 nan 0.000 0.442 38 A N -0.138 122.645 122.820 -0.061 0.000 1.917 38 A HA -0.123 4.198 4.320 0.001 0.000 0.219 38 A C 2.172 179.723 177.584 -0.055 0.000 1.182 38 A CA 1.659 53.656 52.037 -0.067 0.000 0.633 38 A CB -0.632 18.301 19.000 -0.112 0.000 0.819 38 A HN 0.487 nan 8.150 nan 0.000 0.448 39 L N -1.076 120.113 121.223 -0.057 0.000 2.093 39 L HA -0.156 4.184 4.340 0.001 0.000 0.208 39 L C 3.121 179.978 176.870 -0.022 0.000 1.085 39 L CA 0.837 55.654 54.840 -0.038 0.000 0.755 39 L CB -0.625 41.414 42.059 -0.034 0.000 0.904 39 L HN 0.451 nan 8.230 nan 0.000 0.435 40 A N 0.221 123.029 122.820 -0.020 0.000 1.903 40 A HA -0.216 4.104 4.320 0.001 0.000 0.219 40 A C 2.329 179.907 177.584 -0.010 0.000 1.191 40 A CA 2.213 54.243 52.037 -0.012 0.000 0.638 40 A CB -1.008 17.986 19.000 -0.011 0.000 0.823 40 A HN 0.202 nan 8.150 nan 0.000 0.451 41 V N 0.291 120.196 119.914 -0.014 0.000 2.233 41 V HA -0.330 3.790 4.120 0.001 0.000 0.252 41 V C 2.514 178.603 176.094 -0.009 0.000 1.063 41 V CA 2.096 64.389 62.300 -0.012 0.000 1.032 41 V CB -0.968 30.846 31.823 -0.016 0.000 0.645 41 V HN 0.529 nan 8.190 nan 0.000 0.446 42 L N 0.296 121.513 121.223 -0.011 0.000 2.079 42 L HA -0.203 4.138 4.340 0.001 0.000 0.210 42 L C 2.245 179.115 176.870 0.000 0.000 1.081 42 L CA 2.159 56.995 54.840 -0.006 0.000 0.752 42 L CB -2.020 40.034 42.059 -0.009 0.000 0.896 42 L HN 0.546 nan 8.230 nan 0.000 0.433 43 N N -1.044 117.656 118.700 0.000 0.000 2.223 43 N HA -0.109 4.631 4.740 0.001 0.000 0.185 43 N C 0.952 176.465 175.510 0.004 0.000 1.016 43 N CA 0.296 53.348 53.050 0.005 0.000 0.863 43 N CB 0.145 38.634 38.487 0.004 0.000 0.983 43 N HN 0.349 nan 8.380 nan 0.000 0.429 47 V N 1.806 121.732 119.914 0.019 0.000 2.427 47 V HA 0.742 4.862 4.120 0.001 0.000 0.286 47 V C 0.931 177.043 176.094 0.031 0.000 1.034 47 V CA -0.471 61.844 62.300 0.026 0.000 0.893 47 V CB 1.286 33.119 31.823 0.018 0.000 0.982 47 V HN 0.568 nan 8.190 nan 0.000 0.452 48 A N 4.379 127.226 122.820 0.046 0.000 2.462 48 A HA 0.598 4.918 4.320 0.001 0.000 0.243 48 A C 0.608 178.224 177.584 0.053 0.000 1.076 48 A CA 0.367 52.437 52.037 0.055 0.000 0.773 48 A CB 0.049 19.096 19.000 0.078 0.000 1.010 48 A HN 1.073 nan 8.150 nan 0.000 0.493 49 T N -0.324 114.258 114.554 0.046 0.000 2.865 49 T HA 0.774 5.124 4.350 0.001 0.000 0.294 49 T C -0.759 173.967 174.700 0.045 0.000 1.119 49 T CA -0.919 61.201 62.100 0.034 0.000 1.007 49 T CB 1.776 70.652 68.868 0.014 0.000 1.225 49 T HN 0.775 nan 8.240 nan 0.000 0.515 50 K N 0.703 121.124 120.400 0.035 0.000 2.550 50 K HA 0.282 4.602 4.320 0.001 0.000 0.252 50 K C -1.360 175.258 176.600 0.029 0.000 0.943 50 K CA -0.467 55.847 56.287 0.045 0.000 0.806 50 K CB 2.566 35.109 32.500 0.073 0.000 1.289 50 K HN 0.814 nan 8.250 nan 0.000 0.435 51 Q N 3.183 123.001 119.800 0.031 0.000 2.288 51 Q HA 0.422 4.762 4.340 0.001 0.000 0.254 51 Q C -0.615 175.412 176.000 0.044 0.000 0.932 51 Q CA -0.597 55.225 55.803 0.031 0.000 0.902 51 Q CB 1.207 29.963 28.738 0.030 0.000 1.203 51 Q HN 0.491 nan 8.270 nan 0.000 0.415 52 V N -0.142 119.806 119.914 0.056 0.000 3.167 52 V HA 0.711 4.832 4.120 0.001 0.000 0.310 52 V C -1.427 174.716 176.094 0.082 0.000 1.207 52 V CA -0.986 61.350 62.300 0.060 0.000 1.059 52 V CB 2.284 34.137 31.823 0.050 0.000 1.079 52 V HN 0.816 nan 8.190 nan 0.000 0.446 53 D N 0.203 120.638 120.400 0.058 0.000 2.616 53 D HA 0.660 5.300 4.640 0.001 0.000 0.238 53 D C 0.441 176.752 176.300 0.019 0.000 1.354 53 D CA 0.205 54.231 54.000 0.044 0.000 0.970 53 D CB 1.856 42.676 40.800 0.034 0.000 1.369 53 D HN 0.959 nan 8.370 nan 0.000 0.585 54 A N 3.925 126.748 122.820 0.006 0.000 2.172 54 A HA -0.068 4.252 4.320 0.001 0.000 0.216 54 A C 1.638 179.216 177.584 -0.009 0.000 1.154 54 A CA 0.878 52.914 52.037 -0.002 0.000 0.701 54 A CB -0.156 18.840 19.000 -0.005 0.000 0.789 54 A HN 0.559 nan 8.150 nan 0.000 0.465 55 K N -0.357 120.033 120.400 -0.015 0.000 2.432 55 K HA -0.044 4.276 4.320 0.001 0.000 0.196 55 K C -0.140 176.455 176.600 -0.008 0.000 1.038 55 K CA 0.662 56.940 56.287 -0.015 0.000 0.986 55 K CB 0.133 32.620 32.500 -0.022 0.000 0.782 55 K HN 0.355 nan 8.250 nan 0.000 0.485 56 D N 1.140 121.539 120.400 -0.002 0.000 2.493 56 D HA 0.060 4.700 4.640 0.001 0.000 0.235 56 D C 0.256 176.558 176.300 0.004 0.000 1.117 56 D CA -0.094 53.908 54.000 0.002 0.000 0.930 56 D CB 0.685 41.490 40.800 0.008 0.000 1.010 56 D HN 0.000 nan 8.370 nan 0.000 0.514 57 E N 1.753 121.953 120.200 -0.001 0.000 2.077 57 E HA -0.177 4.173 4.350 0.001 0.000 0.193 57 E C 1.766 178.367 176.600 0.002 0.000 0.989 57 E CA 1.134 57.532 56.400 -0.003 0.000 0.800 57 E CB 0.168 29.863 29.700 -0.009 0.000 0.746 57 E HN 0.582 nan 8.360 nan 0.000 0.452 58 A N 1.153 123.976 122.820 0.004 0.000 1.898 58 A HA -0.091 4.230 4.320 0.001 0.000 0.216 58 A C 2.432 180.025 177.584 0.015 0.000 1.181 58 A CA 1.641 53.683 52.037 0.008 0.000 0.620 58 A CB -1.203 17.801 19.000 0.007 0.000 0.819 58 A HN 0.365 nan 8.150 nan 0.000 0.442 59 G N -0.002 108.808 108.800 0.016 0.000 2.491 59 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 59 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 59 G C 1.506 176.424 174.900 0.030 0.000 1.180 59 G CA 1.398 46.512 45.100 0.023 0.000 0.774 59 G HN 0.468 nan 8.290 nan 0.000 0.562 60 L N 1.382 122.619 121.223 0.024 0.000 2.017 60 L HA 0.151 4.491 4.340 0.001 0.000 0.208 60 L C 3.175 180.066 176.870 0.034 0.000 1.073 60 L CA 2.130 56.986 54.840 0.027 0.000 0.745 60 L CB -0.913 41.154 42.059 0.013 0.000 0.894 60 L HN 0.271 nan 8.230 nan 0.000 0.432 61 A N -0.525 122.310 122.820 0.025 0.000 1.892 61 A HA -0.330 3.991 4.320 0.001 0.000 0.218 61 A C 2.492 180.107 177.584 0.052 0.000 1.188 61 A CA 2.355 54.411 52.037 0.031 0.000 0.631 61 A CB -0.750 18.261 19.000 0.018 0.000 0.822 61 A HN 0.506 nan 8.150 nan 0.000 0.447 62 K N -0.520 119.907 120.400 0.046 0.000 2.097 62 K HA -0.065 4.256 4.320 0.001 0.000 0.206 62 K C 2.126 178.774 176.600 0.080 0.000 1.049 62 K CA 1.171 57.489 56.287 0.053 0.000 0.933 62 K CB -0.319 32.205 32.500 0.039 0.000 0.717 62 K HN 0.384 nan 8.250 nan 0.000 0.442 63 A N 1.110 123.980 122.820 0.083 0.000 2.019 63 A HA -0.072 4.248 4.320 0.001 0.000 0.219 63 A C 1.883 179.585 177.584 0.197 0.000 1.164 63 A CA 1.040 53.147 52.037 0.118 0.000 0.644 63 A CB -0.357 18.693 19.000 0.084 0.000 0.805 63 A HN 0.328 nan 8.150 nan 0.000 0.449 64 L N -0.164 121.162 121.223 0.172 0.000 2.591 64 L HA 0.139 4.480 4.340 0.001 0.000 0.228 64 L C 1.495 178.578 176.870 0.355 0.000 1.133 64 L CA -0.219 54.776 54.840 0.258 0.000 0.880 64 L CB -0.597 41.540 42.059 0.130 0.000 1.033 64 L HN 0.387 nan 8.230 nan 0.000 0.450 65 G N -0.346 108.581 108.800 0.211 0.000 2.414 65 G HA2 0.312 4.273 3.960 0.001 0.000 0.236 65 G HA3 0.312 4.273 3.960 0.001 0.000 0.236 65 G C 1.095 176.007 174.900 0.019 0.000 1.293 65 G CA 0.376 45.544 45.100 0.113 0.000 0.869 65 G HN 0.399 nan 8.290 nan 0.000 0.556 66 G N 0.076 108.847 108.800 -0.049 0.000 2.159 66 G HA2 -0.237 3.724 3.960 0.001 0.000 0.256 66 G HA3 -0.237 3.724 3.960 0.001 0.000 0.256 66 G C 0.131 174.834 174.900 -0.329 0.000 0.977 66 G CA 0.322 45.300 45.100 -0.204 0.000 0.652 66 G HN 0.629 nan 8.290 nan 0.000 0.531 67 F N 0.869 120.855 119.950 0.059 0.000 2.422 67 F HA 0.496 5.023 4.527 0.001 0.000 0.333 67 F C 1.302 177.159 175.800 0.094 0.000 1.095 67 F CA -0.833 57.218 58.000 0.084 0.000 1.038 67 F CB 1.177 40.227 39.000 0.083 0.000 1.156 67 F HN -0.105 nan 8.300 nan 0.000 0.483 68 D N 1.424 122.016 120.400 0.320 0.000 2.117 68 D HA 0.070 4.710 4.640 0.001 0.000 0.198 68 D C 0.414 176.857 176.300 0.238 0.000 0.982 68 D CA 1.167 55.337 54.000 0.283 0.000 0.828 68 D CB 0.259 41.311 40.800 0.419 0.000 0.967 68 D HN 0.438 nan 8.370 nan 0.000 0.464 69 A N -0.306 122.667 122.820 0.255 0.000 2.606 69 A HA 0.545 4.865 4.320 0.001 0.000 0.293 69 A C -1.373 176.294 177.584 0.138 0.000 1.082 69 A CA -0.566 51.585 52.037 0.190 0.000 0.685 69 A CB 1.910 20.979 19.000 0.116 0.000 1.284 69 A HN -0.104 nan 8.150 nan 0.000 0.408 70 V N 1.784 121.773 119.914 0.126 0.000 2.487 70 V HA 0.459 4.580 4.120 0.001 0.000 0.298 70 V C -0.633 175.495 176.094 0.055 0.000 1.028 70 V CA -0.176 62.169 62.300 0.076 0.000 0.860 70 V CB 1.449 33.376 31.823 0.173 0.000 0.991 70 V HN 0.686 nan 8.190 nan 0.000 0.427 71 I N 3.421 123.991 120.570 -0.001 0.000 2.339 71 I HA 0.323 4.494 4.170 0.001 0.000 0.290 71 I C 0.569 176.685 176.117 -0.002 0.000 0.994 71 I CA -0.149 61.148 61.300 -0.004 0.000 1.191 71 I CB 1.859 39.863 38.000 0.006 0.000 1.343 71 I HN 0.625 nan 8.210 nan 0.000 0.458 72 S N 4.944 120.623 115.700 -0.035 0.000 2.531 72 S HA 0.429 4.899 4.470 0.001 0.000 0.279 72 S C 0.549 175.148 174.600 -0.002 0.000 1.305 72 S CA -0.289 57.932 58.200 0.036 0.000 1.058 72 S CB 0.723 63.982 63.200 0.098 0.000 0.899 72 S HN 0.737 nan 8.310 nan 0.000 0.493 73 A N 3.864 126.682 122.820 -0.004 0.000 2.676 73 A HA 0.708 5.029 4.320 0.001 0.000 0.297 73 A C 0.357 177.925 177.584 -0.028 0.000 1.132 73 A CA -0.050 51.978 52.037 -0.015 0.000 0.972 73 A CB -0.259 18.732 19.000 -0.016 0.000 1.197 73 A HN 1.071 nan 8.150 nan 0.000 0.524 74 A N 0.439 123.234 122.820 -0.041 0.000 2.313 74 A HA 0.895 5.215 4.320 0.001 0.000 0.323 74 A C -3.025 174.447 177.584 -0.186 0.000 1.133 74 A CA -2.075 49.904 52.037 -0.096 0.000 0.847 74 A CB 0.585 19.537 19.000 -0.081 0.000 1.308 74 A HN 0.139 nan 8.150 nan 0.000 0.475 75 P HA 0.117 nan 4.420 nan 0.000 0.269 75 P C 0.670 177.611 177.300 -0.599 0.000 1.209 75 P CA -0.100 62.632 63.100 -0.615 0.000 0.776 75 P CB 0.071 30.929 31.700 -1.403 0.000 0.876 76 F N 2.150 121.923 119.950 -0.294 0.000 2.184 76 F HA -0.255 4.273 4.527 0.001 0.000 0.301 76 F C 1.600 177.344 175.800 -0.094 0.000 1.076 76 F CA 1.124 59.043 58.000 -0.134 0.000 1.295 76 F CB -1.906 37.072 39.000 -0.036 0.000 1.026 76 F HN 0.192 nan 8.300 nan 0.000 0.494 77 F N 0.114 119.514 119.950 -0.917 0.000 2.546 77 F HA 0.154 4.681 4.527 0.001 0.000 0.298 77 F C 1.306 176.969 175.800 -0.228 0.000 1.120 77 F CA 0.381 58.036 58.000 -0.575 0.000 1.456 77 F CB -1.288 37.306 39.000 -0.676 0.000 1.088 77 F HN 0.094 nan 8.300 nan 0.000 0.572 78 L N -0.096 120.984 121.223 -0.238 0.000 2.607 78 L HA 0.086 4.427 4.340 0.001 0.000 0.228 78 L C 1.915 178.754 176.870 -0.051 0.000 1.123 78 L CA 0.116 54.907 54.840 -0.083 0.000 0.890 78 L CB -0.686 41.285 42.059 -0.146 0.000 1.103 78 L HN 0.149 nan 8.230 nan 0.000 0.468 79 T N 0.887 115.431 114.554 -0.017 0.000 2.720 79 T HA -0.103 4.248 4.350 0.001 0.000 0.268 79 T C -0.514 174.142 174.700 -0.074 0.000 1.037 79 T CA 1.447 63.565 62.100 0.030 0.000 1.144 79 T CB -0.693 68.250 68.868 0.125 0.000 0.864 79 T HN 0.207 nan 8.240 nan 0.000 0.444 80 P HA 0.031 nan 4.420 nan 0.000 0.216 80 P C 1.503 178.745 177.300 -0.097 0.000 1.153 80 P CA 0.902 63.966 63.100 -0.060 0.000 0.848 80 P CB -0.139 31.556 31.700 -0.008 0.000 0.787 81 I N -1.262 119.267 120.570 -0.070 0.000 2.202 81 I HA -0.211 3.960 4.170 0.001 0.000 0.242 81 I C 2.237 178.286 176.117 -0.114 0.000 1.091 81 I CA 1.514 62.773 61.300 -0.069 0.000 1.368 81 I CB -0.564 37.416 38.000 -0.033 0.000 1.058 81 I HN -0.120 nan 8.210 nan 0.000 0.410 82 I N 0.865 121.350 120.570 -0.142 0.000 2.315 82 I HA -0.225 3.945 4.170 0.001 0.000 0.248 82 I C 2.810 178.681 176.117 -0.409 0.000 1.117 82 I CA 1.181 62.380 61.300 -0.169 0.000 1.404 82 I CB -0.513 37.462 38.000 -0.042 0.000 1.071 82 I HN 0.142 nan 8.210 nan 0.000 0.419 83 A N 0.869 123.253 122.820 -0.727 0.000 1.933 83 A HA -0.254 4.067 4.320 0.001 0.000 0.218 83 A C 2.408 179.779 177.584 -0.355 0.000 1.175 83 A CA 1.872 53.361 52.037 -0.913 0.000 0.628 83 A CB -0.507 18.015 19.000 -0.797 0.000 0.814 83 A HN 0.360 nan 8.150 nan 0.000 0.444 84 K N -0.378 119.887 120.400 -0.225 0.000 2.057 84 K HA -0.057 4.264 4.320 0.001 0.000 0.206 84 K C 2.127 178.678 176.600 -0.082 0.000 1.050 84 K CA 1.167 57.385 56.287 -0.115 0.000 0.935 84 K CB -0.300 32.150 32.500 -0.082 0.000 0.715 84 K HN 0.366 nan 8.250 nan 0.000 0.439 85 A N 0.970 123.740 122.820 -0.084 0.000 1.898 85 A HA -0.040 4.281 4.320 0.001 0.000 0.216 85 A C 2.306 179.881 177.584 -0.015 0.000 1.181 85 A CA 1.634 53.649 52.037 -0.037 0.000 0.620 85 A CB -0.733 18.251 19.000 -0.026 0.000 0.819 85 A HN 0.460 nan 8.150 nan 0.000 0.442 86 A N -0.032 122.769 122.820 -0.032 0.000 1.883 86 A HA -0.203 4.117 4.320 0.001 0.000 0.217 86 A C 2.156 179.754 177.584 0.023 0.000 1.186 86 A CA 2.085 54.140 52.037 0.031 0.000 0.624 86 A CB -0.496 18.557 19.000 0.089 0.000 0.822 86 A HN 0.545 nan 8.150 nan 0.000 0.444 87 K N -0.422 119.972 120.400 -0.011 0.000 2.057 87 K HA -0.079 4.242 4.320 0.001 0.000 0.207 87 K C 2.148 178.746 176.600 -0.003 0.000 1.049 87 K CA 1.214 57.498 56.287 -0.004 0.000 0.931 87 K CB -0.340 32.151 32.500 -0.015 0.000 0.714 87 K HN 0.360 nan 8.250 nan 0.000 0.440 88 A N 0.872 123.689 122.820 -0.005 0.000 1.972 88 A HA -0.086 4.235 4.320 0.001 0.000 0.219 88 A C 2.157 179.749 177.584 0.013 0.000 1.169 88 A CA 1.801 53.839 52.037 0.001 0.000 0.635 88 A CB -0.587 18.412 19.000 -0.001 0.000 0.810 88 A HN 0.471 nan 8.150 nan 0.000 0.446 89 A N -1.750 121.085 122.820 0.025 0.000 2.238 89 A HA 0.401 4.721 4.320 0.001 0.000 0.208 89 A C 1.797 179.401 177.584 0.033 0.000 1.177 89 A CA 1.185 53.248 52.037 0.044 0.000 0.804 89 A CB -0.983 18.067 19.000 0.083 0.000 0.823 89 A HN 1.897 nan 8.150 nan 0.000 0.482 90 G N -1.923 106.882 108.800 0.008 0.000 2.160 90 G HA2 0.092 4.052 3.960 0.001 0.000 0.251 90 G HA3 0.092 4.052 3.960 0.001 0.000 0.251 90 G C 0.259 175.125 174.900 -0.057 0.000 1.008 90 G CA 0.475 45.559 45.100 -0.026 0.000 0.724 90 G HN 1.615 nan 8.290 nan 0.000 0.514 91 A N 0.263 123.075 122.820 -0.013 0.000 2.324 91 A HA 0.750 5.070 4.320 0.001 0.000 0.330 91 A C 0.394 177.963 177.584 -0.025 0.000 1.165 91 A CA -0.686 51.350 52.037 -0.002 0.000 0.813 91 A CB 0.676 19.761 19.000 0.142 0.000 1.197 91 A HN 0.410 nan 8.150 nan 0.000 0.484 92 H N 0.137 119.273 119.070 0.109 0.000 2.771 92 H HA 0.131 4.688 4.556 0.001 0.000 0.364 92 H C -1.311 174.123 175.328 0.177 0.000 1.133 92 H CA 1.197 57.312 56.048 0.111 0.000 1.423 92 H CB 0.596 30.384 29.762 0.042 0.000 1.425 92 H HN 0.627 nan 8.280 nan 0.000 0.606 93 Y N 2.606 123.024 120.300 0.197 0.000 2.341 93 Y HA 0.260 4.811 4.550 0.001 0.000 0.338 93 Y C -1.597 174.412 175.900 0.182 0.000 0.965 93 Y CA -1.413 56.772 58.100 0.141 0.000 1.108 93 Y CB 0.695 39.203 38.460 0.080 0.000 1.180 93 Y HN 0.441 nan 8.280 nan 0.000 0.458 94 F N 6.271 125.829 119.950 -0.653 0.000 2.403 94 F HA 0.295 4.822 4.527 0.000 0.000 0.355 94 F C -0.192 175.134 175.800 -0.789 0.000 1.119 94 F CA -0.922 56.749 58.000 -0.548 0.000 1.007 94 F CB 0.788 39.610 39.000 -0.297 0.000 1.194 94 F HN 0.541 nan 8.300 nan 0.000 0.443 95 D N 5.666 125.499 120.400 -0.947 0.000 2.994 95 D HA 0.044 4.685 4.640 0.001 0.000 0.240 95 D C 1.284 177.322 176.300 -0.436 0.000 1.195 95 D CA 0.147 53.789 54.000 -0.597 0.000 0.957 95 D CB 0.056 40.715 40.800 -0.236 0.000 1.105 95 D HN 0.567 nan 8.370 nan 0.000 0.477 96 L N 1.519 122.517 121.223 -0.375 0.000 1.994 96 L HA 0.020 4.361 4.340 0.001 0.000 0.208 96 L C 0.674 177.485 176.870 -0.098 0.000 1.071 96 L CA 1.975 56.697 54.840 -0.197 0.000 0.745 96 L CB -0.992 41.079 42.059 0.020 0.000 0.892 96 L HN 0.606 nan 8.230 nan 0.000 0.431 97 T N -3.917 110.602 114.554 -0.058 0.000 0.541 97 T HA -0.231 4.120 4.350 0.001 0.000 0.774 97 T C 0.676 175.365 174.700 -0.018 0.000 0.992 97 T CA 0.628 62.714 62.100 -0.023 0.000 4.077 97 T CB -1.326 67.548 68.868 0.009 0.000 2.303 97 T HN 0.727 nan 8.240 nan 0.000 0.398 98 E N 0.725 120.913 120.200 -0.020 0.000 2.285 98 E HA 0.073 4.424 4.350 0.001 0.000 0.194 98 E C 0.408 177.009 176.600 0.002 0.000 0.997 98 E CA 0.760 57.151 56.400 -0.015 0.000 0.845 98 E CB 0.225 29.906 29.700 -0.030 0.000 0.782 98 E HN 0.751 nan 8.360 nan 0.000 0.491 99 D N 0.206 120.615 120.400 0.014 0.000 2.323 99 D HA 0.078 4.718 4.640 0.001 0.000 0.242 99 D C 0.490 176.797 176.300 0.012 0.000 1.347 99 D CA -0.485 53.528 54.000 0.022 0.000 0.988 99 D CB 1.654 42.482 40.800 0.047 0.000 1.314 99 D HN -0.086 nan 8.370 nan 0.000 0.564 100 V N 2.871 122.782 119.914 -0.006 0.000 2.427 100 V HA -0.126 3.994 4.120 0.001 0.000 0.248 100 V C 2.532 178.608 176.094 -0.030 0.000 1.051 100 V CA 2.124 64.410 62.300 -0.023 0.000 1.048 100 V CB -0.622 31.186 31.823 -0.024 0.000 0.666 100 V HN 0.631 nan 8.190 nan 0.000 0.456 101 A N 0.190 122.997 122.820 -0.021 0.000 1.877 101 A HA -0.100 4.221 4.320 0.001 0.000 0.216 101 A C 2.433 179.992 177.584 -0.042 0.000 1.186 101 A CA 2.087 54.108 52.037 -0.027 0.000 0.620 101 A CB -0.802 18.188 19.000 -0.016 0.000 0.822 101 A HN 0.549 nan 8.150 nan 0.000 0.443 102 A N -1.129 121.672 122.820 -0.032 0.000 1.898 102 A HA -0.059 4.262 4.320 0.001 0.000 0.216 102 A C 2.304 179.796 177.584 -0.154 0.000 1.181 102 A CA 2.251 54.251 52.037 -0.062 0.000 0.620 102 A CB -1.236 17.770 19.000 0.010 0.000 0.819 102 A HN 0.427 nan 8.150 nan 0.000 0.442 103 T N 0.772 115.264 114.554 -0.104 0.000 2.746 103 T HA -0.128 4.222 4.350 0.001 0.000 0.267 103 T C 1.833 176.447 174.700 -0.142 0.000 1.039 103 T CA 1.454 63.470 62.100 -0.140 0.000 1.142 103 T CB -0.414 68.435 68.868 -0.032 0.000 0.866 103 T HN 0.473 nan 8.240 nan 0.000 0.444 104 N N 1.453 120.094 118.700 -0.098 0.000 2.149 104 N HA -0.021 4.720 4.740 0.001 0.000 0.188 104 N C 2.003 177.455 175.510 -0.097 0.000 1.019 104 N CA 1.278 54.276 53.050 -0.086 0.000 0.857 104 N CB -0.485 37.964 38.487 -0.063 0.000 0.997 104 N HN 0.450 nan 8.380 nan 0.000 0.426 105 A N 0.367 123.120 122.820 -0.112 0.000 1.929 105 A HA -0.018 4.302 4.320 0.001 0.000 0.216 105 A C 2.473 179.971 177.584 -0.142 0.000 1.176 105 A CA 0.948 52.921 52.037 -0.107 0.000 0.628 105 A CB -0.579 18.364 19.000 -0.095 0.000 0.816 105 A HN 0.090 nan 8.150 nan 0.000 0.444 106 V N 0.098 119.875 119.914 -0.229 0.000 2.295 106 V HA -0.277 3.843 4.120 0.001 0.000 0.246 106 V C 2.608 178.608 176.094 -0.157 0.000 1.049 106 V CA 2.249 64.386 62.300 -0.271 0.000 1.024 106 V CB -0.844 30.645 31.823 -0.557 0.000 0.648 106 V HN 0.521 nan 8.190 nan 0.000 0.447 107 R N 0.082 120.502 120.500 -0.132 0.000 2.091 107 R HA -0.183 4.157 4.340 0.001 0.000 0.238 107 R C 2.440 178.702 176.300 -0.063 0.000 1.136 107 R CA 1.629 57.681 56.100 -0.079 0.000 0.959 107 R CB -0.643 29.615 30.300 -0.071 0.000 0.856 107 R HN 0.554 nan 8.270 nan 0.000 0.437 108 A N 0.931 123.711 122.820 -0.067 0.000 1.902 108 A HA -0.157 4.163 4.320 0.001 0.000 0.217 108 A C 2.028 179.585 177.584 -0.045 0.000 1.181 108 A CA 1.121 53.128 52.037 -0.050 0.000 0.623 108 A CB -0.467 18.504 19.000 -0.048 0.000 0.818 108 A HN 0.108 nan 8.150 nan 0.000 0.443 109 L N -0.321 120.869 121.223 -0.054 0.000 1.963 109 L HA -0.220 4.121 4.340 0.001 0.000 0.220 109 L C 2.584 179.435 176.870 -0.032 0.000 1.076 109 L CA 1.996 56.810 54.840 -0.043 0.000 0.772 109 L CB -0.926 41.102 42.059 -0.053 0.000 0.892 109 L HN 0.212 nan 8.230 nan 0.000 0.435 110 V N -0.683 119.211 119.914 -0.035 0.000 2.428 110 V HA -0.357 3.763 4.120 0.001 0.000 0.255 110 V C 2.317 178.401 176.094 -0.017 0.000 1.080 110 V CA 2.160 64.448 62.300 -0.020 0.000 1.083 110 V CB -0.651 31.162 31.823 -0.018 0.000 0.665 110 V HN 0.546 nan 8.190 nan 0.000 0.461 111 E N -1.141 119.046 120.200 -0.022 0.000 2.216 111 E HA -0.031 4.320 4.350 0.001 0.000 0.192 111 E C 0.856 177.446 176.600 -0.016 0.000 0.973 111 E CA 0.198 56.588 56.400 -0.018 0.000 0.851 111 E CB 0.060 29.747 29.700 -0.022 0.000 0.804 111 E HN 0.538 nan 8.360 nan 0.000 0.477 112 D N 1.643 122.032 120.400 -0.019 0.000 2.982 112 D HA 0.111 4.752 4.640 0.001 0.000 0.238 112 D C -0.436 175.856 176.300 -0.013 0.000 1.168 112 D CA 0.394 54.385 54.000 -0.016 0.000 0.947 112 D CB 0.312 41.101 40.800 -0.019 0.000 1.147 112 D HN -0.052 nan 8.370 nan 0.000 0.450 113 S N 0.000 115.694 115.700 -0.011 0.000 2.498 113 S HA 0.000 4.470 4.470 0.001 0.000 0.327 113 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517