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 43ca_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPSS LAMSVGQKVT MScKSSSNQK NYLAWYQQKP GQSPKLLVYF DATA SEQUENCE ASTRESGVPD RFIGSGSGTD FTLTISSVQA EDQADYFcQQ HYRAPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 V N 1.534 121.459 119.914 0.019 0.000 2.470 2 V HA 0.251 4.371 4.120 -0.000 0.000 0.276 2 V C 0.577 176.681 176.094 0.016 0.000 1.040 2 V CA -0.245 62.070 62.300 0.026 0.000 1.008 2 V CB 1.380 33.226 31.823 0.038 0.000 0.990 2 V HN 0.073 nan 8.190 nan 0.000 0.477 3 V N 7.405 127.332 119.914 0.023 0.000 2.368 3 V HA 0.311 4.430 4.120 -0.000 0.000 0.266 3 V C 0.326 176.437 176.094 0.028 0.000 1.045 3 V CA -0.479 61.837 62.300 0.026 0.000 0.899 3 V CB 1.108 32.949 31.823 0.030 0.000 1.006 3 V HN 0.700 nan 8.190 nan 0.000 0.470 4 M N 4.205 123.820 119.600 0.025 0.000 2.188 4 M HA 0.417 4.896 4.480 -0.000 0.000 0.357 4 M C 0.012 176.343 176.300 0.051 0.000 1.204 4 M CA 0.060 55.374 55.300 0.023 0.000 1.095 4 M CB 0.969 33.567 32.600 -0.003 0.000 1.604 4 M HN 0.513 nan 8.290 nan 0.000 0.464 5 T N 3.846 118.435 114.554 0.058 0.000 2.840 5 T HA 0.462 4.812 4.350 -0.000 0.000 0.287 5 T C -0.233 174.522 174.700 0.092 0.000 0.991 5 T CA -0.711 61.433 62.100 0.074 0.000 0.964 5 T CB 1.517 70.426 68.868 0.069 0.000 0.954 5 T HN 0.489 nan 8.240 nan 0.000 0.438 6 Q N 1.957 121.819 119.800 0.104 0.000 2.256 6 Q HA 0.673 5.013 4.340 -0.000 0.000 0.257 6 Q C -0.205 175.864 176.000 0.115 0.000 0.936 6 Q CA -0.882 55.000 55.803 0.132 0.000 0.903 6 Q CB 1.787 30.613 28.738 0.148 0.000 1.263 6 Q HN 0.777 nan 8.270 nan 0.000 0.440 7 T N -0.787 113.843 114.554 0.127 0.000 2.916 7 T HA 0.633 4.983 4.350 -0.000 0.000 0.298 7 T C -2.812 171.942 174.700 0.090 0.000 1.031 7 T CA -1.946 60.210 62.100 0.092 0.000 0.993 7 T CB 2.043 70.956 68.868 0.076 0.000 1.045 7 T HN 0.269 nan 8.240 nan 0.000 0.454 8 P HA 0.277 nan 4.420 nan 0.000 0.280 8 P C 1.018 178.350 177.300 0.054 0.000 1.272 8 P CA -0.639 62.492 63.100 0.052 0.000 0.819 8 P CB 1.157 32.878 31.700 0.035 0.000 1.122 9 S N -0.769 114.960 115.700 0.048 0.000 2.447 9 S HA 0.010 4.480 4.470 -0.000 0.000 0.233 9 S C 0.738 175.360 174.600 0.036 0.000 1.006 9 S CA 0.671 58.898 58.200 0.044 0.000 0.957 9 S CB -0.862 62.364 63.200 0.043 0.000 0.773 9 S HN 0.737 nan 8.310 nan 0.000 0.507 10 S N 0.291 116.011 115.700 0.034 0.000 2.565 10 S HA 0.675 5.145 4.470 -0.000 0.000 0.274 10 S C -1.223 173.393 174.600 0.027 0.000 1.144 10 S CA -0.974 57.245 58.200 0.032 0.000 0.849 10 S CB 1.209 64.426 63.200 0.029 0.000 1.103 10 S HN 1.068 nan 8.310 nan 0.000 0.455 11 L N -1.206 120.032 121.223 0.025 0.000 2.653 11 L HA 1.021 5.361 4.340 -0.000 0.000 0.257 11 L C -1.146 175.733 176.870 0.015 0.000 0.969 11 L CA -1.279 53.571 54.840 0.015 0.000 0.869 11 L CB 1.435 43.498 42.059 0.007 0.000 1.439 11 L HN 1.114 nan 8.230 nan 0.000 0.414 12 A N 3.640 126.465 122.820 0.009 0.000 2.273 12 A HA 0.871 5.191 4.320 -0.000 0.000 0.315 12 A C -0.397 177.186 177.584 -0.001 0.000 1.256 12 A CA -0.593 51.449 52.037 0.008 0.000 0.851 12 A CB 1.128 20.133 19.000 0.009 0.000 1.172 12 A HN 0.682 nan 8.150 nan 0.000 0.508 13 M N 0.649 120.247 119.600 -0.004 0.000 2.852 13 M HA 0.567 5.047 4.480 -0.000 0.000 0.301 13 M C 0.197 176.490 176.300 -0.011 0.000 1.229 13 M CA -0.496 54.795 55.300 -0.014 0.000 0.832 13 M CB 1.797 34.380 32.600 -0.029 0.000 1.726 13 M HN 0.597 nan 8.290 nan 0.000 0.497 14 S N -0.082 115.608 115.700 -0.018 0.000 2.566 14 S HA 0.618 5.088 4.470 -0.000 0.000 0.298 14 S C -0.784 173.802 174.600 -0.023 0.000 1.083 14 S CA -0.637 57.553 58.200 -0.015 0.000 0.978 14 S CB 1.499 64.691 63.200 -0.015 0.000 1.073 14 S HN 0.382 nan 8.310 nan 0.000 0.491 15 V N 3.534 123.437 119.914 -0.018 0.000 2.694 15 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 15 V C 1.743 177.817 176.094 -0.033 0.000 1.054 15 V CA 1.536 63.822 62.300 -0.024 0.000 1.161 15 V CB 0.051 31.865 31.823 -0.016 0.000 0.916 15 V HN 1.352 nan 8.190 nan 0.000 0.490 16 G N 2.947 111.720 108.800 -0.046 0.000 2.268 16 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.240 16 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.240 16 G C 0.237 175.102 174.900 -0.058 0.000 1.010 16 G CA 0.289 45.358 45.100 -0.050 0.000 0.618 16 G HN 0.688 nan 8.290 nan 0.000 0.516 17 Q N 0.542 120.308 119.800 -0.056 0.000 2.417 17 Q HA 0.440 4.780 4.340 -0.000 0.000 0.241 17 Q C 0.346 176.298 176.000 -0.080 0.000 1.008 17 Q CA 0.037 55.805 55.803 -0.059 0.000 0.901 17 Q CB 0.823 29.532 28.738 -0.049 0.000 1.259 17 Q HN 0.385 nan 8.270 nan 0.000 0.489 18 K N 1.056 121.409 120.400 -0.079 0.000 2.234 18 K HA 0.329 4.649 4.320 -0.000 0.000 0.282 18 K C -1.278 175.261 176.600 -0.102 0.000 1.039 18 K CA -0.318 55.911 56.287 -0.098 0.000 0.928 18 K CB 0.764 33.214 32.500 -0.083 0.000 1.039 18 K HN 0.334 nan 8.250 nan 0.000 0.470 19 V N 3.222 123.055 119.914 -0.135 0.000 2.513 19 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 19 V C -0.505 175.496 176.094 -0.155 0.000 1.035 19 V CA -0.705 61.510 62.300 -0.141 0.000 0.889 19 V CB 1.898 33.615 31.823 -0.177 0.000 0.988 19 V HN 0.882 nan 8.190 nan 0.000 0.440 20 T N 6.177 120.656 114.554 -0.126 0.000 2.879 20 T HA 0.662 5.011 4.350 -0.000 0.000 0.290 20 T C -0.533 174.111 174.700 -0.093 0.000 0.993 20 T CA -0.469 61.561 62.100 -0.116 0.000 0.975 20 T CB 1.172 69.998 68.868 -0.070 0.000 0.981 20 T HN 0.730 nan 8.240 nan 0.000 0.439 21 M N 1.109 120.640 119.600 -0.114 0.000 2.327 21 M HA 0.740 5.220 4.480 -0.000 0.000 0.298 21 M C -0.368 175.997 176.300 0.108 0.000 1.065 21 M CA -0.911 54.377 55.300 -0.020 0.000 0.916 21 M CB 2.153 34.726 32.600 -0.046 0.000 1.630 21 M HN 0.473 nan 8.290 nan 0.000 0.442 22 S N 1.966 117.781 115.700 0.191 0.000 2.646 22 S HA 0.750 5.220 4.470 -0.000 0.000 0.276 22 S C -0.820 174.018 174.600 0.397 0.000 1.222 22 S CA -0.422 57.950 58.200 0.287 0.000 1.014 22 S CB 1.683 64.986 63.200 0.171 0.000 0.991 22 S HN 1.011 nan 8.310 nan 0.000 0.533 23 c N 3.735 122.569 118.600 0.390 0.000 2.607 23 c HA 0.706 5.276 4.570 -0.000 0.000 0.350 23 c C -1.361 172.874 174.090 0.241 0.000 1.101 23 c CA -0.564 55.898 56.329 0.223 0.000 1.282 23 c CB -0.014 42.459 42.510 -0.061 0.000 1.825 23 c HN 1.036 nan 8.230 nan 0.000 0.460 24 K N 3.685 124.184 120.400 0.166 0.000 2.375 24 K HA 0.756 5.075 4.320 -0.000 0.000 0.249 24 K C -0.550 176.123 176.600 0.122 0.000 0.942 24 K CA -0.265 56.125 56.287 0.172 0.000 0.806 24 K CB 2.338 34.909 32.500 0.118 0.000 1.227 24 K HN 0.811 nan 8.250 nan 0.000 0.430 25 S N -0.832 114.951 115.700 0.137 0.000 2.607 25 S HA 0.212 4.682 4.470 -0.000 0.000 0.303 25 S C 0.645 175.284 174.600 0.065 0.000 1.086 25 S CA -0.776 57.473 58.200 0.083 0.000 0.995 25 S CB 1.612 64.857 63.200 0.075 0.000 1.084 25 S HN 0.585 nan 8.310 nan 0.000 0.507 26 S N 0.425 116.152 115.700 0.045 0.000 2.607 26 S HA 0.198 4.668 4.470 -0.000 0.000 0.224 26 S C 0.980 175.598 174.600 0.031 0.000 0.969 26 S CA 0.428 58.650 58.200 0.036 0.000 0.927 26 S CB -0.474 62.745 63.200 0.032 0.000 0.772 26 S HN 1.433 nan 8.310 nan 0.000 0.533 27 S N 1.619 117.365 115.700 0.076 0.000 1.256 27 S HA -0.180 4.290 4.470 -0.000 0.000 0.252 27 S C 0.531 175.165 174.600 0.057 0.000 0.624 27 S CA 0.773 59.009 58.200 0.059 0.000 1.010 27 S CB -1.782 61.455 63.200 0.061 0.000 1.002 27 S HN 0.767 nan 8.310 nan 0.000 0.487 28 N N 0.808 119.556 118.700 0.079 0.000 2.118 28 N HA 0.272 5.012 4.740 -0.000 0.000 0.226 28 N C 0.079 175.614 175.510 0.042 0.000 1.305 28 N CA 0.703 53.784 53.050 0.052 0.000 0.890 28 N CB 0.015 38.541 38.487 0.065 0.000 1.118 28 N HN 0.339 nan 8.380 nan 0.000 0.511 29 Q N -0.237 119.609 119.800 0.076 0.000 2.450 29 Q HA -0.206 4.133 4.340 -0.000 0.000 0.255 29 Q C -0.883 175.162 176.000 0.075 0.000 1.003 29 Q CA 1.112 56.957 55.803 0.070 0.000 1.097 29 Q CB -1.974 26.782 28.738 0.031 0.000 1.544 29 Q HN 0.650 nan 8.270 nan 0.000 0.531 30 K N 0.959 121.431 120.400 0.121 0.000 2.143 30 K HA 0.339 4.659 4.320 -0.000 0.000 0.272 30 K C 0.278 177.064 176.600 0.311 0.000 1.001 30 K CA -0.580 55.758 56.287 0.084 0.000 0.915 30 K CB 0.797 33.190 32.500 -0.178 0.000 1.047 30 K HN 0.027 nan 8.250 nan 0.000 0.458 31 N N 2.462 121.335 118.700 0.289 0.000 2.426 31 N HA 0.097 4.837 4.740 -0.000 0.000 0.257 31 N C -1.013 174.711 175.510 0.357 0.000 1.002 31 N CA -0.248 53.036 53.050 0.389 0.000 0.942 31 N CB 0.687 39.465 38.487 0.485 0.000 1.112 31 N HN 0.406 nan 8.380 nan 0.000 0.499 32 Y N 2.408 122.856 120.300 0.247 0.000 2.623 32 Y HA 0.250 4.800 4.550 -0.000 0.000 0.341 32 Y C 0.039 175.936 175.900 -0.004 0.000 1.292 32 Y CA -0.297 57.928 58.100 0.208 0.000 1.840 32 Y CB -0.062 38.591 38.460 0.322 0.000 1.865 32 Y HN 0.380 nan 8.280 nan 0.000 0.440 33 L N 1.558 122.725 121.223 -0.094 0.000 2.438 33 L HA 0.904 5.244 4.340 -0.000 0.000 0.270 33 L C -0.924 175.800 176.870 -0.245 0.000 0.972 33 L CA -0.546 54.102 54.840 -0.320 0.000 0.831 33 L CB 1.475 43.002 42.059 -0.888 0.000 1.273 33 L HN 0.279 nan 8.230 nan 0.000 0.405 34 A N 3.499 126.189 122.820 -0.215 0.000 2.337 34 A HA 0.843 5.163 4.320 -0.000 0.000 0.331 34 A C -1.953 175.410 177.584 -0.369 0.000 1.137 34 A CA -0.436 51.463 52.037 -0.230 0.000 0.807 34 A CB 0.817 19.706 19.000 -0.185 0.000 1.250 34 A HN 0.736 nan 8.150 nan 0.000 0.468 35 W N -0.094 121.028 121.300 -0.296 0.000 2.785 35 W HA 0.662 5.321 4.660 -0.001 0.000 0.333 35 W C -1.285 175.028 176.519 -0.343 0.000 1.062 35 W CA 0.070 57.342 57.345 -0.121 0.000 1.233 35 W CB 1.710 31.175 29.460 0.009 0.000 1.413 35 W HN 0.626 nan 8.180 nan 0.000 0.489 36 Y N 0.925 121.493 120.300 0.445 0.000 2.536 36 Y HA 0.439 4.989 4.550 0.000 0.000 0.347 36 Y C -0.217 175.808 175.900 0.209 0.000 1.000 36 Y CA -1.434 56.838 58.100 0.287 0.000 1.051 36 Y CB 2.177 40.808 38.460 0.285 0.000 1.259 36 Y HN 0.307 nan 8.280 nan 0.000 0.468 37 Q N 2.236 122.137 119.800 0.169 0.000 2.340 37 Q HA 0.436 4.776 4.340 -0.000 0.000 0.268 37 Q C -1.636 174.328 176.000 -0.059 0.000 1.031 37 Q CA -0.862 54.825 55.803 -0.193 0.000 0.804 37 Q CB 2.065 30.658 28.738 -0.242 0.000 1.286 37 Q HN 0.799 nan 8.270 nan 0.000 0.448 38 Q N 3.580 123.313 119.800 -0.112 0.000 2.290 38 Q HA 0.381 4.721 4.340 -0.000 0.000 0.269 38 Q C -1.547 174.431 176.000 -0.036 0.000 1.016 38 Q CA -0.529 55.277 55.803 0.005 0.000 0.754 38 Q CB 1.578 30.405 28.738 0.149 0.000 1.247 38 Q HN 0.537 nan 8.270 nan 0.000 0.451 39 K N 3.645 124.033 120.400 -0.020 0.000 2.095 39 K HA 0.488 4.807 4.320 -0.000 0.000 0.252 39 K C -2.512 174.090 176.600 0.003 0.000 0.977 39 K CA -2.048 54.233 56.287 -0.011 0.000 0.900 39 K CB 1.117 33.615 32.500 -0.003 0.000 1.060 39 K HN 0.433 nan 8.250 nan 0.000 0.449 40 P HA -0.130 nan 4.420 nan 0.000 0.259 40 P C 0.233 177.534 177.300 0.003 0.000 1.163 40 P CA 1.162 64.267 63.100 0.008 0.000 0.760 40 P CB 0.173 31.879 31.700 0.010 0.000 0.762 41 G N 1.875 110.674 108.800 -0.001 0.000 2.249 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 41 G C -0.151 174.743 174.900 -0.010 0.000 1.036 41 G CA -0.082 45.014 45.100 -0.007 0.000 0.824 41 G HN 0.605 nan 8.290 nan 0.000 0.504 42 Q N -0.764 119.030 119.800 -0.010 0.000 2.456 42 Q HA 0.604 4.944 4.340 -0.000 0.000 0.283 42 Q C -0.272 175.716 176.000 -0.020 0.000 1.084 42 Q CA -0.723 55.073 55.803 -0.011 0.000 0.801 42 Q CB 1.854 30.590 28.738 -0.003 0.000 1.434 42 Q HN 0.250 nan 8.270 nan 0.000 0.419 43 S N 2.296 117.982 115.700 -0.022 0.000 2.592 43 S HA 0.362 4.832 4.470 -0.000 0.000 0.271 43 S C -2.184 172.408 174.600 -0.013 0.000 1.326 43 S CA -0.932 57.245 58.200 -0.037 0.000 1.024 43 S CB 0.118 63.299 63.200 -0.032 0.000 0.921 43 S HN 0.371 nan 8.310 nan 0.000 0.527 44 P HA 0.395 nan 4.420 nan 0.000 0.274 44 P C -0.942 176.427 177.300 0.116 0.000 1.246 44 P CA -0.536 62.596 63.100 0.054 0.000 0.795 44 P CB 0.486 32.198 31.700 0.019 0.000 1.006 45 K N 0.618 121.123 120.400 0.174 0.000 2.316 45 K HA 0.471 4.790 4.320 -0.000 0.000 0.251 45 K C -0.646 176.087 176.600 0.222 0.000 0.934 45 K CA -0.912 55.469 56.287 0.158 0.000 0.802 45 K CB 1.015 33.547 32.500 0.053 0.000 1.171 45 K HN 0.262 nan 8.250 nan 0.000 0.426 46 L N 3.929 125.244 121.223 0.153 0.000 2.410 46 L HA 0.195 4.535 4.340 -0.000 0.000 0.273 46 L C -0.125 176.704 176.870 -0.068 0.000 1.152 46 L CA 0.646 55.451 54.840 -0.058 0.000 0.855 46 L CB 0.123 42.118 42.059 -0.107 0.000 1.129 46 L HN 0.777 nan 8.230 nan 0.000 0.463 47 L N 4.433 125.596 121.223 -0.100 0.000 2.435 47 L HA 0.320 4.660 4.340 -0.000 0.000 0.195 47 L C -0.256 176.617 176.870 0.005 0.000 1.072 47 L CA 0.094 54.878 54.840 -0.093 0.000 0.833 47 L CB 0.284 42.260 42.059 -0.140 0.000 1.081 47 L HN 0.389 nan 8.230 nan 0.000 0.485 48 V N -0.631 119.321 119.914 0.063 0.000 2.888 48 V HA 0.364 4.484 4.120 -0.000 0.000 0.309 48 V C -1.327 174.857 176.094 0.150 0.000 1.114 48 V CA -0.780 61.599 62.300 0.132 0.000 0.940 48 V CB 1.948 33.876 31.823 0.175 0.000 1.021 48 V HN 0.187 nan 8.190 nan 0.000 0.426 49 Y N 0.915 121.160 120.300 -0.091 0.000 2.633 49 Y HA 0.854 5.404 4.550 -0.000 0.000 0.339 49 Y C -0.168 175.664 175.900 -0.112 0.000 1.045 49 Y CA -2.842 55.112 58.100 -0.243 0.000 1.098 49 Y CB 0.425 38.618 38.460 -0.444 0.000 1.296 49 Y HN 0.392 nan 8.280 nan 0.000 0.494 50 F N 0.476 120.392 119.950 -0.057 0.000 3.100 50 F HA -0.183 4.344 4.527 0.000 0.000 0.283 50 F C 1.378 177.144 175.800 -0.057 0.000 0.900 50 F CA 1.505 59.414 58.000 -0.152 0.000 1.010 50 F CB -1.738 37.129 39.000 -0.222 0.000 1.029 50 F HN 1.237 nan 8.300 nan 0.000 0.637 51 A N -1.888 121.010 122.820 0.130 0.000 4.320 51 A HA -0.374 3.946 4.320 -0.000 0.000 0.253 51 A C 1.812 179.544 177.584 0.247 0.000 0.699 51 A CA 2.885 55.065 52.037 0.239 0.000 1.188 51 A CB -1.934 17.313 19.000 0.412 0.000 1.126 51 A HN 1.699 nan 8.150 nan 0.000 0.699 52 S N -3.530 112.245 115.700 0.125 0.000 2.617 52 S HA 0.320 4.790 4.470 -0.000 0.000 0.278 52 S C 0.364 174.943 174.600 -0.034 0.000 1.082 52 S CA 0.932 59.170 58.200 0.064 0.000 1.228 52 S CB -0.100 63.137 63.200 0.061 0.000 1.130 52 S HN 0.900 nan 8.310 nan 0.000 0.621 53 T N 3.786 118.246 114.554 -0.157 0.000 2.779 53 T HA 0.331 4.680 4.350 -0.000 0.000 0.296 53 T C -0.026 174.500 174.700 -0.290 0.000 0.938 53 T CA -0.140 61.771 62.100 -0.315 0.000 1.119 53 T CB 0.568 69.031 68.868 -0.674 0.000 0.891 53 T HN 0.247 nan 8.240 nan 0.000 0.526 54 R N 2.150 122.587 120.500 -0.105 0.000 2.543 54 R HA 0.174 4.513 4.340 -0.000 0.000 0.277 54 R C 0.513 176.875 176.300 0.103 0.000 1.074 54 R CA -0.517 55.589 56.100 0.010 0.000 1.076 54 R CB 0.598 30.922 30.300 0.040 0.000 0.993 54 R HN 0.608 nan 8.270 nan 0.000 0.459 55 E N 1.223 121.534 120.200 0.185 0.000 2.373 55 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 55 E C -0.821 175.855 176.600 0.125 0.000 1.073 55 E CA -0.035 56.514 56.400 0.247 0.000 0.894 55 E CB 0.879 30.654 29.700 0.125 0.000 1.008 55 E HN 0.372 nan 8.360 nan 0.000 0.420 56 S N 2.286 118.051 115.700 0.109 0.000 2.552 56 S HA 0.365 4.835 4.470 -0.000 0.000 0.289 56 S C 1.063 175.692 174.600 0.048 0.000 1.304 56 S CA 0.608 58.850 58.200 0.069 0.000 1.063 56 S CB 0.292 63.524 63.200 0.054 0.000 0.848 56 S HN 0.918 nan 8.310 nan 0.000 0.499 57 G N 1.733 110.561 108.800 0.047 0.000 2.268 57 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.240 57 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.240 57 G C 0.144 175.074 174.900 0.049 0.000 1.010 57 G CA -0.067 45.059 45.100 0.042 0.000 0.618 57 G HN 0.750 nan 8.290 nan 0.000 0.516 58 V N 3.401 123.343 119.914 0.048 0.000 2.508 58 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 58 V C -0.973 175.205 176.094 0.140 0.000 1.041 58 V CA -0.884 61.447 62.300 0.052 0.000 1.016 58 V CB 1.001 32.819 31.823 -0.007 0.000 0.984 58 V HN 0.196 nan 8.190 nan 0.000 0.478 59 P HA 0.042 nan 4.420 nan 0.000 0.270 59 P C 0.414 177.844 177.300 0.216 0.000 1.221 59 P CA -0.098 63.137 63.100 0.225 0.000 0.788 59 P CB 0.490 32.349 31.700 0.265 0.000 0.904 60 D N 0.929 121.389 120.400 0.100 0.000 2.312 60 D HA -0.098 4.542 4.640 -0.000 0.000 0.211 60 D C 1.668 177.971 176.300 0.004 0.000 0.964 60 D CA 0.711 54.744 54.000 0.055 0.000 0.877 60 D CB -0.152 40.660 40.800 0.020 0.000 0.924 60 D HN 0.510 nan 8.370 nan 0.000 0.515 61 R N 0.171 120.628 120.500 -0.073 0.000 2.285 61 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 61 R C 0.090 176.183 176.300 -0.346 0.000 1.068 61 R CA 0.346 56.300 56.100 -0.242 0.000 1.004 61 R CB -0.500 29.583 30.300 -0.362 0.000 0.873 61 R HN -0.025 nan 8.270 nan 0.000 0.467 62 F N 3.447 123.363 119.950 -0.056 0.000 2.371 62 F HA 0.377 4.903 4.527 -0.001 0.000 0.363 62 F C 0.405 176.145 175.800 -0.100 0.000 1.122 62 F CA -1.322 56.624 58.000 -0.090 0.000 1.129 62 F CB 1.265 40.234 39.000 -0.051 0.000 1.173 62 F HN -0.023 nan 8.300 nan 0.000 0.489 63 I N 1.356 121.926 120.570 0.000 0.000 2.439 63 I HA 0.659 4.829 4.170 -0.000 0.000 0.285 63 I C -0.002 176.068 176.117 -0.078 0.000 1.021 63 I CA -0.636 60.648 61.300 -0.026 0.000 1.091 63 I CB 1.175 39.155 38.000 -0.033 0.000 1.242 63 I HN 0.561 nan 8.210 nan 0.000 0.439 64 G N 4.341 113.116 108.800 -0.042 0.000 2.420 64 G HA2 0.616 4.576 3.960 -0.000 0.000 0.284 64 G HA3 0.616 4.576 3.960 -0.000 0.000 0.284 64 G C -0.292 174.664 174.900 0.094 0.000 1.177 64 G CA -0.177 44.922 45.100 -0.003 0.000 0.841 64 G HN 0.985 nan 8.290 nan 0.000 0.527 65 S N -0.471 115.332 115.700 0.173 0.000 2.656 65 S HA 0.934 5.404 4.470 -0.000 0.000 0.273 65 S C -0.014 174.710 174.600 0.207 0.000 1.168 65 S CA -0.006 58.283 58.200 0.149 0.000 0.817 65 S CB 1.549 64.784 63.200 0.057 0.000 1.146 65 S HN 2.558 nan 8.310 nan 0.000 0.475 66 G N 0.004 108.843 108.800 0.065 0.000 2.592 66 G HA2 0.434 4.393 3.960 -0.000 0.000 0.684 66 G HA3 0.434 4.393 3.960 -0.000 0.000 0.684 66 G C -0.424 174.316 174.900 -0.266 0.000 1.291 66 G CA 0.223 45.238 45.100 -0.142 0.000 0.891 66 G HN 2.479 nan 8.290 nan 0.000 0.544 67 S N -1.698 113.606 115.700 -0.660 0.000 2.615 67 S HA 0.918 5.388 4.470 -0.000 0.000 0.268 67 S C 1.277 175.528 174.600 -0.582 0.000 1.146 67 S CA 0.720 58.628 58.200 -0.485 0.000 0.818 67 S CB 1.148 64.280 63.200 -0.113 0.000 1.111 67 S HN 3.186 nan 8.310 nan 0.000 0.465 68 G N 1.427 110.111 108.800 -0.194 0.000 3.274 68 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.313 68 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.313 68 G C 0.897 175.770 174.900 -0.044 0.000 1.295 68 G CA 1.741 46.775 45.100 -0.110 0.000 1.004 68 G HN 2.310 nan 8.290 nan 0.000 0.614 69 T N -2.515 111.954 114.554 -0.142 0.000 3.016 69 T HA 0.411 4.761 4.350 -0.000 0.000 0.271 69 T C -0.023 174.700 174.700 0.038 0.000 0.968 69 T CA 0.981 63.114 62.100 0.054 0.000 0.891 69 T CB 0.723 69.608 68.868 0.029 0.000 1.149 69 T HN 0.546 nan 8.240 nan 0.000 0.524 70 D N 1.158 121.388 120.400 -0.283 0.000 2.549 70 D HA 0.506 5.145 4.640 -0.000 0.000 0.251 70 D C -1.362 174.743 176.300 -0.324 0.000 1.153 70 D CA -0.300 53.628 54.000 -0.119 0.000 0.861 70 D CB 1.618 42.375 40.800 -0.072 0.000 1.207 70 D HN 0.185 nan 8.370 nan 0.000 0.543 71 F N 0.180 120.210 119.950 0.134 0.000 2.598 71 F HA 0.556 5.083 4.527 -0.001 0.000 0.327 71 F C 0.728 176.724 175.800 0.326 0.000 1.057 71 F CA -0.548 57.586 58.000 0.224 0.000 0.957 71 F CB 2.219 41.374 39.000 0.257 0.000 1.278 71 F HN -0.048 nan 8.300 nan 0.000 0.484 72 T N 1.865 116.735 114.554 0.527 0.000 2.900 72 T HA 0.590 4.939 4.350 -0.000 0.000 0.303 72 T C -2.027 172.651 174.700 -0.038 0.000 1.142 72 T CA -0.495 61.766 62.100 0.268 0.000 1.007 72 T CB 2.073 70.999 68.868 0.097 0.000 1.156 72 T HN 0.467 nan 8.240 nan 0.000 0.490 73 L N 2.478 123.414 121.223 -0.480 0.000 2.381 73 L HA 0.766 5.106 4.340 -0.000 0.000 0.274 73 L C -0.653 175.955 176.870 -0.437 0.000 0.988 73 L CA 0.129 54.476 54.840 -0.823 0.000 0.824 73 L CB 1.766 42.796 42.059 -1.714 0.000 1.263 73 L HN 0.674 nan 8.230 nan 0.000 0.410 74 T N 5.864 120.242 114.554 -0.294 0.000 2.885 74 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 74 T C -0.324 174.237 174.700 -0.232 0.000 1.019 74 T CA -0.203 61.766 62.100 -0.219 0.000 1.010 74 T CB 1.426 70.206 68.868 -0.147 0.000 1.022 74 T HN 0.448 nan 8.240 nan 0.000 0.466 75 I N 2.623 123.037 120.570 -0.260 0.000 2.495 75 I HA 0.150 4.320 4.170 -0.000 0.000 0.277 75 I C 1.594 177.552 176.117 -0.265 0.000 1.045 75 I CA -0.558 60.526 61.300 -0.360 0.000 1.135 75 I CB 1.480 39.229 38.000 -0.419 0.000 1.241 75 I HN 0.818 nan 8.210 nan 0.000 0.469 76 S N 2.989 118.552 115.700 -0.227 0.000 2.381 76 S HA -0.208 4.262 4.470 -0.000 0.000 0.230 76 S C 1.039 175.552 174.600 -0.144 0.000 1.052 76 S CA 1.495 59.600 58.200 -0.158 0.000 1.068 76 S CB -0.127 62.995 63.200 -0.130 0.000 0.918 76 S HN 0.614 nan 8.310 nan 0.000 0.448 77 S N 0.422 116.019 115.700 -0.170 0.000 2.461 77 S HA 0.457 4.927 4.470 -0.000 0.000 0.216 77 S C -0.756 173.748 174.600 -0.159 0.000 1.201 77 S CA -0.716 57.404 58.200 -0.133 0.000 1.171 77 S CB 1.113 64.251 63.200 -0.102 0.000 1.169 77 S HN 0.482 nan 8.310 nan 0.000 0.456 78 V N 4.683 124.506 119.914 -0.151 0.000 2.673 78 V HA 0.287 4.407 4.120 -0.000 0.000 0.303 78 V C 0.061 176.102 176.094 -0.087 0.000 1.046 78 V CA 0.856 63.070 62.300 -0.144 0.000 1.126 78 V CB 1.152 32.907 31.823 -0.114 0.000 0.934 78 V HN 0.937 nan 8.190 nan 0.000 0.487 79 Q N 3.797 123.557 119.800 -0.067 0.000 2.301 79 Q HA 0.599 4.939 4.340 -0.000 0.000 0.267 79 Q C 1.080 177.087 176.000 0.012 0.000 1.035 79 Q CA -0.156 55.633 55.803 -0.023 0.000 0.856 79 Q CB 1.803 30.532 28.738 -0.016 0.000 1.337 79 Q HN 0.886 nan 8.270 nan 0.000 0.450 80 A N 1.847 124.677 122.820 0.017 0.000 1.927 80 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 80 A C 1.447 179.062 177.584 0.051 0.000 1.185 80 A CA 2.303 54.358 52.037 0.029 0.000 0.639 80 A CB -0.667 18.347 19.000 0.023 0.000 0.820 80 A HN 0.879 nan 8.150 nan 0.000 0.451 81 E N -0.501 119.735 120.200 0.060 0.000 2.526 81 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 81 E C 0.028 176.706 176.600 0.130 0.000 1.091 81 E CA 0.746 57.196 56.400 0.082 0.000 0.880 81 E CB -0.133 29.614 29.700 0.078 0.000 0.873 81 E HN 0.467 nan 8.360 nan 0.000 0.527 82 D N 1.049 121.536 120.400 0.146 0.000 2.339 82 D HA -0.061 4.579 4.640 -0.000 0.000 0.217 82 D C 0.109 176.566 176.300 0.261 0.000 1.050 82 D CA 0.237 54.386 54.000 0.249 0.000 0.856 82 D CB 0.101 41.020 40.800 0.198 0.000 0.922 82 D HN 0.291 nan 8.370 nan 0.000 0.518 83 Q N 0.933 120.828 119.800 0.158 0.000 2.263 83 Q HA 0.339 4.678 4.340 -0.000 0.000 0.270 83 Q C -0.655 175.415 176.000 0.117 0.000 1.104 83 Q CA -0.085 55.801 55.803 0.137 0.000 0.909 83 Q CB 0.241 29.028 28.738 0.081 0.000 1.214 83 Q HN 0.135 nan 8.270 nan 0.000 0.400 84 A N 4.281 127.184 122.820 0.138 0.000 2.483 84 A HA 0.420 4.740 4.320 -0.000 0.000 0.306 84 A C -1.678 175.856 177.584 -0.084 0.000 1.137 84 A CA -0.882 51.132 52.037 -0.038 0.000 0.626 84 A CB 1.146 20.015 19.000 -0.219 0.000 1.352 84 A HN 0.719 nan 8.150 nan 0.000 0.508 85 D N -0.047 120.208 120.400 -0.242 0.000 2.163 85 D HA 0.573 5.213 4.640 -0.000 0.000 0.248 85 D C -1.672 174.300 176.300 -0.547 0.000 1.035 85 D CA 0.499 54.337 54.000 -0.270 0.000 0.872 85 D CB 1.333 42.007 40.800 -0.210 0.000 1.183 85 D HN 0.364 nan 8.370 nan 0.000 0.445 86 Y N 1.125 121.263 120.300 -0.269 0.000 2.350 86 Y HA 0.391 4.941 4.550 -0.000 0.000 0.338 86 Y C -0.371 175.395 175.900 -0.225 0.000 0.961 86 Y CA -0.787 57.279 58.100 -0.056 0.000 1.100 86 Y CB 1.217 39.753 38.460 0.128 0.000 1.179 86 Y HN 0.200 nan 8.280 nan 0.000 0.454 87 F N 1.997 122.222 119.950 0.459 0.000 2.561 87 F HA 0.682 5.209 4.527 -0.001 0.000 0.321 87 F C -0.176 175.814 175.800 0.318 0.000 1.065 87 F CA -1.288 56.925 58.000 0.355 0.000 0.934 87 F CB 1.502 40.678 39.000 0.293 0.000 1.215 87 F HN 0.546 nan 8.300 nan 0.000 0.471 88 c N 1.200 119.919 118.600 0.199 0.000 2.507 88 c HA 0.844 5.414 4.570 -0.000 0.000 0.319 88 c C -0.848 173.196 174.090 -0.076 0.000 1.208 88 c CA -0.628 55.513 56.329 -0.313 0.000 1.619 88 c CB 1.250 43.134 42.510 -1.043 0.000 2.230 88 c HN 0.917 nan 8.230 nan 0.000 0.492 89 Q N 1.667 121.373 119.800 -0.156 0.000 2.347 89 Q HA 0.532 4.872 4.340 -0.000 0.000 0.271 89 Q C -1.166 174.616 176.000 -0.364 0.000 1.064 89 Q CA -0.163 55.416 55.803 -0.373 0.000 0.800 89 Q CB 2.083 30.433 28.738 -0.647 0.000 1.304 89 Q HN 0.919 nan 8.270 nan 0.000 0.438 90 Q N 2.362 121.926 119.800 -0.392 0.000 2.256 90 Q HA 0.279 4.619 4.340 -0.000 0.000 0.254 90 Q C -0.639 175.184 176.000 -0.295 0.000 0.916 90 Q CA -0.053 55.606 55.803 -0.240 0.000 0.932 90 Q CB 1.168 29.821 28.738 -0.141 0.000 1.207 90 Q HN 0.610 nan 8.270 nan 0.000 0.426 91 H N 2.364 121.440 119.070 0.011 0.000 2.528 91 H HA 0.059 4.615 4.556 -0.000 0.000 0.282 91 H C -0.351 175.103 175.328 0.211 0.000 1.097 91 H CA -0.072 56.030 56.048 0.091 0.000 1.121 91 H CB 0.516 30.340 29.762 0.103 0.000 1.590 91 H HN 0.870 nan 8.280 nan 0.000 0.553 92 Y N 1.350 121.704 120.300 0.090 0.000 2.176 92 Y HA 0.062 4.611 4.550 -0.001 0.000 0.291 92 Y C 0.535 176.373 175.900 -0.103 0.000 1.122 92 Y CA 0.983 59.048 58.100 -0.060 0.000 1.128 92 Y CB 0.504 38.957 38.460 -0.012 0.000 1.005 92 Y HN -0.098 nan 8.280 nan 0.000 0.509 93 R N -0.174 120.298 120.500 -0.047 0.000 2.795 93 R HA 0.604 4.944 4.340 -0.000 0.000 0.275 93 R C -0.900 175.357 176.300 -0.072 0.000 0.981 93 R CA -0.560 55.464 56.100 -0.126 0.000 0.917 93 R CB 1.258 31.523 30.300 -0.059 0.000 1.202 93 R HN 0.179 nan 8.270 nan 0.000 0.469 94 A N 3.275 126.049 122.820 -0.076 0.000 2.354 94 A HA 0.544 4.864 4.320 -0.000 0.000 0.269 94 A C -1.813 175.744 177.584 -0.044 0.000 1.109 94 A CA -1.103 50.898 52.037 -0.060 0.000 0.800 94 A CB -0.176 18.794 19.000 -0.050 0.000 1.045 94 A HN 0.442 nan 8.150 nan 0.000 0.489 95 P HA 0.273 nan 4.420 nan 0.000 0.281 95 P C -0.841 176.407 177.300 -0.086 0.000 1.252 95 P CA -0.376 62.695 63.100 -0.049 0.000 0.778 95 P CB 0.721 32.404 31.700 -0.027 0.000 0.895 96 R N 1.571 121.986 120.500 -0.142 0.000 2.853 96 R HA 0.144 4.483 4.340 -0.000 0.000 0.238 96 R C 0.785 176.866 176.300 -0.365 0.000 1.538 96 R CA -0.035 55.894 56.100 -0.286 0.000 1.166 96 R CB -0.664 29.390 30.300 -0.411 0.000 1.201 96 R HN 0.548 nan 8.270 nan 0.000 0.606 97 T N -0.734 113.680 114.554 -0.234 0.000 2.926 97 T HA 0.178 4.528 4.350 -0.000 0.000 0.307 97 T C 0.158 174.697 174.700 -0.268 0.000 1.059 97 T CA -0.248 61.765 62.100 -0.145 0.000 1.122 97 T CB 0.556 69.398 68.868 -0.043 0.000 0.972 97 T HN 0.132 nan 8.240 nan 0.000 0.545 98 F N 0.219 120.109 119.950 -0.100 0.000 2.497 98 F HA 0.655 5.181 4.527 -0.000 0.000 0.331 98 F C 1.267 177.064 175.800 -0.006 0.000 1.060 98 F CA -0.604 57.349 58.000 -0.077 0.000 0.989 98 F CB 1.191 40.107 39.000 -0.139 0.000 1.245 98 F HN 0.960 nan 8.300 nan 0.000 0.486 99 G N -0.217 108.750 108.800 0.280 0.000 2.588 99 G HA2 0.397 4.357 3.960 -0.000 0.000 0.281 99 G HA3 0.397 4.357 3.960 -0.000 0.000 0.281 99 G C 0.904 175.990 174.900 0.310 0.000 1.236 99 G CA -0.241 44.990 45.100 0.218 0.000 0.969 99 G HN 0.881 nan 8.290 nan 0.000 0.504 100 G N -1.626 107.312 108.800 0.231 0.000 2.494 100 G HA2 0.467 4.427 3.960 -0.000 0.000 0.216 100 G HA3 0.467 4.427 3.960 -0.000 0.000 0.216 100 G C 0.931 176.005 174.900 0.290 0.000 1.140 100 G CA 0.997 46.235 45.100 0.230 0.000 0.801 100 G HN 1.991 nan 8.290 nan 0.000 0.536 101 G N -2.153 106.743 108.800 0.161 0.000 2.587 101 G HA2 0.239 4.199 3.960 -0.000 0.000 0.686 101 G HA3 0.239 4.199 3.960 -0.000 0.000 0.686 101 G C -0.760 174.076 174.900 -0.106 0.000 1.236 101 G CA -0.344 44.605 45.100 -0.252 0.000 0.820 101 G HN 0.563 nan 8.290 nan 0.000 0.645 102 T N 1.117 115.590 114.554 -0.135 0.000 2.881 102 T HA 0.522 4.871 4.350 -0.000 0.000 0.291 102 T C 0.057 174.770 174.700 0.022 0.000 0.990 102 T CA -0.576 61.534 62.100 0.017 0.000 0.976 102 T CB 1.507 70.441 68.868 0.109 0.000 0.970 102 T HN 0.710 nan 8.240 nan 0.000 0.438 103 K N 4.108 124.522 120.400 0.023 0.000 2.263 103 K HA 0.417 4.736 4.320 -0.000 0.000 0.282 103 K C -0.653 175.995 176.600 0.079 0.000 1.089 103 K CA -0.751 55.560 56.287 0.041 0.000 0.907 103 K CB 0.306 32.820 32.500 0.023 0.000 1.148 103 K HN 0.340 nan 8.250 nan 0.000 0.470 104 L N 4.426 125.736 121.223 0.145 0.000 2.261 104 L HA 0.257 4.596 4.340 -0.000 0.000 0.289 104 L C -0.531 176.398 176.870 0.099 0.000 1.059 104 L CA 0.259 55.176 54.840 0.128 0.000 0.816 104 L CB 0.992 43.167 42.059 0.193 0.000 1.191 104 L HN 0.662 nan 8.230 nan 0.000 0.431 105 E N 5.428 125.664 120.200 0.059 0.000 2.156 105 E HA 0.313 4.663 4.350 -0.000 0.000 0.279 105 E C -1.168 175.453 176.600 0.036 0.000 0.965 105 E CA -0.780 55.648 56.400 0.046 0.000 0.789 105 E CB 0.963 30.682 29.700 0.032 0.000 1.098 105 E HN 0.506 nan 8.360 nan 0.000 0.397 106 I N 4.798 125.391 120.570 0.038 0.000 2.339 106 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 106 I C 0.510 176.639 176.117 0.019 0.000 0.994 106 I CA -0.516 60.799 61.300 0.026 0.000 1.191 106 I CB 1.035 39.055 38.000 0.033 0.000 1.343 106 I HN 0.496 nan 8.210 nan 0.000 0.458 107 K N 0.000 120.406 120.400 0.011 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.292 56.287 0.009 0.000 0.838 107 K CB 0.000 32.503 32.500 0.005 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543