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_E 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 0.000 176.306 176.300 0.011 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 2 V N 0.377 120.299 119.914 0.013 0.000 2.585 2 V HA 0.308 4.428 4.120 -0.000 0.000 0.296 2 V C 0.395 176.499 176.094 0.017 0.000 1.035 2 V CA -0.471 61.846 62.300 0.028 0.000 1.084 2 V CB 1.096 32.947 31.823 0.047 0.000 0.953 2 V HN 0.472 nan 8.190 nan 0.000 0.483 3 V N 6.861 126.791 119.914 0.027 0.000 2.407 3 V HA 0.379 4.498 4.120 -0.000 0.000 0.278 3 V C 0.209 176.321 176.094 0.031 0.000 1.037 3 V CA -0.552 61.765 62.300 0.028 0.000 0.900 3 V CB 1.423 33.266 31.823 0.033 0.000 0.983 3 V HN 0.721 nan 8.190 nan 0.000 0.459 4 M N 4.104 123.720 119.600 0.027 0.000 2.129 4 M HA 0.407 4.887 4.480 -0.000 0.000 0.348 4 M C -0.153 176.177 176.300 0.050 0.000 1.116 4 M CA -0.143 55.171 55.300 0.024 0.000 1.022 4 M CB 0.921 33.517 32.600 -0.007 0.000 1.599 4 M HN 0.504 nan 8.290 nan 0.000 0.449 5 T N 4.076 118.665 114.554 0.058 0.000 2.791 5 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 5 T C 0.006 174.758 174.700 0.086 0.000 0.999 5 T CA -0.627 61.516 62.100 0.071 0.000 0.952 5 T CB 1.342 70.251 68.868 0.067 0.000 0.938 5 T HN 0.487 nan 8.240 nan 0.000 0.444 6 Q N 1.945 121.803 119.800 0.096 0.000 2.266 6 Q HA 0.719 5.059 4.340 -0.000 0.000 0.261 6 Q C -0.197 175.872 176.000 0.114 0.000 0.985 6 Q CA -0.923 54.954 55.803 0.124 0.000 0.873 6 Q CB 2.036 30.855 28.738 0.135 0.000 1.306 6 Q HN 0.793 nan 8.270 nan 0.000 0.447 7 T N -1.449 113.182 114.554 0.128 0.000 2.932 7 T HA 0.566 4.915 4.350 -0.000 0.000 0.318 7 T C -2.861 171.896 174.700 0.094 0.000 1.265 7 T CA -1.626 60.531 62.100 0.096 0.000 1.036 7 T CB 1.920 70.835 68.868 0.079 0.000 1.209 7 T HN 0.306 nan 8.240 nan 0.000 0.484 8 P HA 0.372 nan 4.420 nan 0.000 0.278 8 P C 0.706 178.041 177.300 0.058 0.000 1.266 8 P CA -0.438 62.695 63.100 0.055 0.000 0.807 8 P CB 1.039 32.763 31.700 0.040 0.000 1.094 9 S N -0.341 115.389 115.700 0.050 0.000 2.368 9 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 9 S C 1.119 175.743 174.600 0.040 0.000 1.030 9 S CA 1.402 59.629 58.200 0.046 0.000 0.999 9 S CB -0.396 62.829 63.200 0.042 0.000 0.844 9 S HN 0.813 nan 8.310 nan 0.000 0.459 10 S N 0.093 115.816 115.700 0.038 0.000 2.579 10 S HA 0.758 5.228 4.470 -0.000 0.000 0.272 10 S C -1.478 173.142 174.600 0.034 0.000 1.141 10 S CA -1.158 57.064 58.200 0.038 0.000 0.843 10 S CB 2.034 65.253 63.200 0.033 0.000 1.122 10 S HN 0.348 nan 8.310 nan 0.000 0.468 11 L N -1.771 119.472 121.223 0.034 0.000 2.591 11 L HA 0.994 5.334 4.340 -0.000 0.000 0.257 11 L C -0.828 176.057 176.870 0.024 0.000 0.935 11 L CA -1.049 53.805 54.840 0.024 0.000 0.873 11 L CB 1.218 43.287 42.059 0.017 0.000 1.397 11 L HN 1.111 nan 8.230 nan 0.000 0.414 12 A N 4.121 126.951 122.820 0.017 0.000 2.288 12 A HA 0.968 5.288 4.320 -0.000 0.000 0.320 12 A C -0.384 177.205 177.584 0.008 0.000 1.217 12 A CA -0.491 51.556 52.037 0.016 0.000 0.840 12 A CB 0.863 19.871 19.000 0.015 0.000 1.179 12 A HN 0.715 nan 8.150 nan 0.000 0.504 13 M N 0.563 120.167 119.600 0.007 0.000 2.775 13 M HA 0.579 5.059 4.480 -0.000 0.000 0.296 13 M C -0.291 176.008 176.300 -0.002 0.000 1.248 13 M CA -0.537 54.761 55.300 -0.004 0.000 0.800 13 M CB 1.614 34.206 32.600 -0.014 0.000 1.765 13 M HN 0.552 nan 8.290 nan 0.000 0.472 14 S N 0.088 115.782 115.700 -0.009 0.000 2.526 14 S HA 0.615 5.085 4.470 -0.000 0.000 0.293 14 S C -0.398 174.193 174.600 -0.015 0.000 1.092 14 S CA -0.763 57.432 58.200 -0.008 0.000 0.980 14 S CB 2.072 65.267 63.200 -0.008 0.000 1.048 14 S HN 0.428 nan 8.310 nan 0.000 0.483 15 V N 2.459 122.367 119.914 -0.011 0.000 3.098 15 V HA 0.161 4.281 4.120 -0.000 0.000 0.298 15 V C 1.753 177.831 176.094 -0.027 0.000 1.200 15 V CA 2.001 64.291 62.300 -0.017 0.000 1.321 15 V CB -0.217 31.600 31.823 -0.009 0.000 0.947 15 V HN 1.356 nan 8.190 nan 0.000 0.513 16 G N 2.197 110.974 108.800 -0.039 0.000 2.435 16 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.245 16 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.245 16 G C 0.354 175.222 174.900 -0.053 0.000 1.073 16 G CA 0.548 45.621 45.100 -0.045 0.000 0.638 16 G HN 0.730 nan 8.290 nan 0.000 0.521 17 Q N 0.568 120.339 119.800 -0.049 0.000 2.614 17 Q HA 0.340 4.680 4.340 -0.000 0.000 0.244 17 Q C 0.402 176.357 176.000 -0.074 0.000 1.097 17 Q CA 0.461 56.233 55.803 -0.052 0.000 0.986 17 Q CB 0.477 29.190 28.738 -0.042 0.000 1.308 17 Q HN 0.455 nan 8.270 nan 0.000 0.546 18 K N 0.854 121.210 120.400 -0.074 0.000 2.213 18 K HA 0.387 4.707 4.320 -0.000 0.000 0.270 18 K C -1.385 175.158 176.600 -0.096 0.000 1.002 18 K CA -0.358 55.872 56.287 -0.095 0.000 0.868 18 K CB 0.989 33.440 32.500 -0.082 0.000 1.093 18 K HN 0.309 nan 8.250 nan 0.000 0.454 19 V N 2.943 122.780 119.914 -0.129 0.000 2.581 19 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 19 V C -0.513 175.493 176.094 -0.148 0.000 1.041 19 V CA -0.638 61.585 62.300 -0.129 0.000 0.907 19 V CB 2.045 33.779 31.823 -0.148 0.000 0.994 19 V HN 0.871 nan 8.190 nan 0.000 0.442 20 T N 6.169 120.653 114.554 -0.117 0.000 2.937 20 T HA 0.610 4.959 4.350 -0.000 0.000 0.297 20 T C -0.570 174.081 174.700 -0.081 0.000 0.991 20 T CA -0.439 61.596 62.100 -0.109 0.000 0.990 20 T CB 0.966 69.793 68.868 -0.068 0.000 0.991 20 T HN 0.686 nan 8.240 nan 0.000 0.440 21 M N 1.045 120.583 119.600 -0.104 0.000 2.393 21 M HA 0.753 5.233 4.480 -0.000 0.000 0.299 21 M C -0.793 175.577 176.300 0.117 0.000 1.103 21 M CA -0.837 54.462 55.300 -0.001 0.000 0.910 21 M CB 2.050 34.650 32.600 0.000 0.000 1.659 21 M HN 0.255 nan 8.290 nan 0.000 0.445 22 S N 1.306 117.136 115.700 0.217 0.000 2.713 22 S HA 0.741 5.211 4.470 -0.000 0.000 0.283 22 S C -0.920 173.936 174.600 0.427 0.000 1.161 22 S CA -0.643 57.745 58.200 0.314 0.000 0.999 22 S CB 1.860 65.172 63.200 0.187 0.000 1.039 22 S HN 0.869 nan 8.310 nan 0.000 0.548 23 c N 2.470 121.303 118.600 0.388 0.000 2.817 23 c HA 0.557 5.127 4.570 -0.000 0.000 0.385 23 c C -1.772 172.463 174.090 0.242 0.000 1.050 23 c CA -0.857 55.606 56.329 0.225 0.000 1.245 23 c CB 0.074 42.557 42.510 -0.043 0.000 1.706 23 c HN 0.744 nan 8.230 nan 0.000 0.488 24 K N 3.621 124.120 120.400 0.164 0.000 2.207 24 K HA 0.692 5.012 4.320 -0.000 0.000 0.255 24 K C -0.120 176.556 176.600 0.127 0.000 0.941 24 K CA -0.137 56.249 56.287 0.164 0.000 0.825 24 K CB 2.052 34.620 32.500 0.114 0.000 1.119 24 K HN 0.881 nan 8.250 nan 0.000 0.430 25 S N -1.101 114.689 115.700 0.151 0.000 2.503 25 S HA 0.221 4.691 4.470 -0.000 0.000 0.301 25 S C 0.788 175.441 174.600 0.089 0.000 1.087 25 S CA -0.690 57.572 58.200 0.105 0.000 1.042 25 S CB 1.481 64.755 63.200 0.124 0.000 1.043 25 S HN 0.480 nan 8.310 nan 0.000 0.489 26 S N 1.473 117.213 115.700 0.066 0.000 2.595 26 S HA 0.100 4.570 4.470 -0.000 0.000 0.235 26 S C 0.989 175.625 174.600 0.059 0.000 0.974 26 S CA 0.488 58.722 58.200 0.057 0.000 0.942 26 S CB -0.648 62.579 63.200 0.046 0.000 0.766 26 S HN 1.136 nan 8.310 nan 0.000 0.536 27 S N 1.002 116.754 115.700 0.088 0.000 1.380 27 S HA -0.156 4.314 4.470 -0.000 0.000 0.250 27 S C 0.792 175.432 174.600 0.066 0.000 0.751 27 S CA 0.793 59.039 58.200 0.077 0.000 1.103 27 S CB -1.549 61.711 63.200 0.099 0.000 1.220 27 S HN 0.822 nan 8.310 nan 0.000 0.497 28 N N 0.464 119.212 118.700 0.080 0.000 2.082 28 N HA 0.174 4.913 4.740 -0.000 0.000 0.228 28 N C -0.022 175.485 175.510 -0.005 0.000 1.341 28 N CA 0.723 53.791 53.050 0.029 0.000 0.873 28 N CB -0.111 38.393 38.487 0.028 0.000 1.137 28 N HN 0.253 nan 8.380 nan 0.000 0.505 29 Q N -0.084 119.737 119.800 0.034 0.000 2.461 29 Q HA -0.199 4.141 4.340 -0.000 0.000 0.273 29 Q C -0.986 175.006 176.000 -0.013 0.000 1.163 29 Q CA 1.081 56.893 55.803 0.015 0.000 0.929 29 Q CB -1.849 26.884 28.738 -0.008 0.000 1.334 29 Q HN 0.647 nan 8.270 nan 0.000 0.499 30 K N 0.896 121.289 120.400 -0.010 0.000 2.206 30 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 30 K C 0.071 176.717 176.600 0.076 0.000 0.967 30 K CA -0.613 55.616 56.287 -0.096 0.000 0.844 30 K CB 1.040 33.274 32.500 -0.442 0.000 1.099 30 K HN 0.033 nan 8.250 nan 0.000 0.441 31 N N 2.589 121.370 118.700 0.135 0.000 2.422 31 N HA 0.082 4.822 4.740 -0.000 0.000 0.264 31 N C -0.934 174.693 175.510 0.195 0.000 1.063 31 N CA -0.089 53.108 53.050 0.245 0.000 0.959 31 N CB 0.612 39.334 38.487 0.393 0.000 1.087 31 N HN 0.404 nan 8.380 nan 0.000 0.483 32 Y N 2.659 123.082 120.300 0.205 0.000 2.570 32 Y HA 0.228 4.778 4.550 -0.000 0.000 0.336 32 Y C 0.054 175.934 175.900 -0.034 0.000 1.284 32 Y CA -0.243 57.934 58.100 0.128 0.000 1.761 32 Y CB 0.077 38.680 38.460 0.239 0.000 1.724 32 Y HN 0.373 nan 8.280 nan 0.000 0.455 33 L N 1.820 122.984 121.223 -0.098 0.000 2.455 33 L HA 0.918 5.258 4.340 -0.000 0.000 0.264 33 L C -1.084 175.648 176.870 -0.230 0.000 0.968 33 L CA -0.571 54.094 54.840 -0.292 0.000 0.827 33 L CB 1.639 43.222 42.059 -0.793 0.000 1.317 33 L HN 0.285 nan 8.230 nan 0.000 0.407 34 A N 3.224 125.902 122.820 -0.237 0.000 2.380 34 A HA 0.859 5.179 4.320 -0.000 0.000 0.315 34 A C -2.096 175.275 177.584 -0.355 0.000 1.101 34 A CA -0.437 51.448 52.037 -0.254 0.000 0.771 34 A CB 0.947 19.765 19.000 -0.303 0.000 1.287 34 A HN 0.707 nan 8.150 nan 0.000 0.436 35 W N 0.101 121.227 121.300 -0.291 0.000 2.785 35 W HA 0.667 5.327 4.660 -0.000 0.000 0.333 35 W C -1.336 175.032 176.519 -0.251 0.000 1.062 35 W CA 0.085 57.377 57.345 -0.088 0.000 1.233 35 W CB 1.695 31.174 29.460 0.030 0.000 1.413 35 W HN 0.615 nan 8.180 nan 0.000 0.489 36 Y N 1.062 121.636 120.300 0.457 0.000 2.536 36 Y HA 0.427 4.977 4.550 -0.000 0.000 0.347 36 Y C -0.107 175.963 175.900 0.284 0.000 1.000 36 Y CA -1.454 56.839 58.100 0.322 0.000 1.051 36 Y CB 2.050 40.692 38.460 0.304 0.000 1.259 36 Y HN 0.298 nan 8.280 nan 0.000 0.468 37 Q N 2.339 122.284 119.800 0.241 0.000 2.312 37 Q HA 0.411 4.751 4.340 -0.000 0.000 0.263 37 Q C -1.538 174.449 176.000 -0.023 0.000 0.995 37 Q CA -0.866 54.878 55.803 -0.099 0.000 0.853 37 Q CB 1.893 30.538 28.738 -0.154 0.000 1.300 37 Q HN 0.821 nan 8.270 nan 0.000 0.448 38 Q N 3.639 123.379 119.800 -0.100 0.000 2.337 38 Q HA 0.337 4.677 4.340 -0.000 0.000 0.264 38 Q C -1.536 174.443 176.000 -0.035 0.000 1.007 38 Q CA -0.429 55.380 55.803 0.010 0.000 0.727 38 Q CB 1.351 30.192 28.738 0.173 0.000 1.256 38 Q HN 0.504 nan 8.270 nan 0.000 0.467 39 K N 3.660 124.045 120.400 -0.024 0.000 2.098 39 K HA 0.468 4.788 4.320 -0.000 0.000 0.261 39 K C -2.470 174.131 176.600 0.001 0.000 0.987 39 K CA -1.912 54.368 56.287 -0.012 0.000 0.916 39 K CB 0.978 33.476 32.500 -0.003 0.000 1.039 39 K HN 0.398 nan 8.250 nan 0.000 0.455 40 P HA -0.137 nan 4.420 nan 0.000 0.264 40 P C 0.448 177.748 177.300 0.001 0.000 1.173 40 P CA 1.074 64.177 63.100 0.006 0.000 0.761 40 P CB 0.318 32.023 31.700 0.008 0.000 0.794 41 G N 0.855 109.653 108.800 -0.003 0.000 2.180 41 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 41 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 41 G C 0.008 174.902 174.900 -0.011 0.000 0.989 41 G CA 0.169 45.264 45.100 -0.008 0.000 0.692 41 G HN 0.614 nan 8.290 nan 0.000 0.526 42 Q N -0.383 119.410 119.800 -0.011 0.000 2.433 42 Q HA 0.608 4.947 4.340 -0.000 0.000 0.279 42 Q C 0.247 176.234 176.000 -0.022 0.000 1.105 42 Q CA -0.268 55.528 55.803 -0.013 0.000 0.815 42 Q CB 1.903 30.638 28.738 -0.004 0.000 1.403 42 Q HN 0.473 nan 8.270 nan 0.000 0.435 43 S N 0.422 116.106 115.700 -0.027 0.000 2.603 43 S HA 0.434 4.904 4.470 -0.000 0.000 0.268 43 S C -2.447 172.141 174.600 -0.021 0.000 1.317 43 S CA -1.149 57.024 58.200 -0.044 0.000 1.012 43 S CB 0.270 63.444 63.200 -0.043 0.000 0.926 43 S HN 0.274 nan 8.310 nan 0.000 0.539 44 P HA 0.270 nan 4.420 nan 0.000 0.276 44 P C -0.896 176.467 177.300 0.105 0.000 1.230 44 P CA -0.446 62.679 63.100 0.041 0.000 0.776 44 P CB 0.317 31.997 31.700 -0.034 0.000 0.888 45 K N 2.790 123.273 120.400 0.139 0.000 2.221 45 K HA 0.556 4.876 4.320 -0.000 0.000 0.258 45 K C -0.606 176.113 176.600 0.199 0.000 0.944 45 K CA -1.175 55.192 56.287 0.133 0.000 0.823 45 K CB 0.987 33.519 32.500 0.052 0.000 1.113 45 K HN 0.132 nan 8.250 nan 0.000 0.431 46 L N 4.057 125.393 121.223 0.189 0.000 2.490 46 L HA 0.067 4.407 4.340 -0.000 0.000 0.274 46 L C -0.117 176.728 176.870 -0.041 0.000 1.201 46 L CA 0.409 55.263 54.840 0.023 0.000 0.869 46 L CB 0.169 42.189 42.059 -0.066 0.000 1.123 46 L HN 0.948 nan 8.230 nan 0.000 0.484 47 L N 4.181 125.362 121.223 -0.070 0.000 2.541 47 L HA 0.317 4.656 4.340 -0.000 0.000 0.187 47 L C -0.235 176.650 176.870 0.025 0.000 1.098 47 L CA 0.036 54.841 54.840 -0.058 0.000 0.846 47 L CB 0.271 42.276 42.059 -0.089 0.000 1.151 47 L HN 0.385 nan 8.230 nan 0.000 0.492 48 V N -0.274 119.688 119.914 0.080 0.000 2.735 48 V HA 0.382 4.502 4.120 -0.000 0.000 0.310 48 V C -1.164 175.050 176.094 0.201 0.000 1.061 48 V CA -0.725 61.676 62.300 0.168 0.000 0.913 48 V CB 1.765 33.689 31.823 0.169 0.000 1.005 48 V HN 0.220 nan 8.190 nan 0.000 0.428 49 Y N 0.920 121.190 120.300 -0.050 0.000 2.665 49 Y HA 0.831 5.381 4.550 -0.000 0.000 0.336 49 Y C -0.297 175.581 175.900 -0.037 0.000 1.085 49 Y CA -3.150 54.846 58.100 -0.173 0.000 1.096 49 Y CB 0.402 38.662 38.460 -0.333 0.000 1.301 49 Y HN 0.395 nan 8.280 nan 0.000 0.493 50 F N 0.736 120.633 119.950 -0.089 0.000 3.048 50 F HA -0.136 4.391 4.527 -0.000 0.000 0.269 50 F C 1.376 177.126 175.800 -0.083 0.000 0.960 50 F CA 1.577 59.460 58.000 -0.196 0.000 0.909 50 F CB -1.672 37.138 39.000 -0.316 0.000 0.837 50 F HN 1.224 nan 8.300 nan 0.000 0.768 51 A N -1.815 121.084 122.820 0.132 0.000 4.529 51 A HA -0.393 3.927 4.320 -0.000 0.000 0.259 51 A C 1.861 179.595 177.584 0.251 0.000 0.736 51 A CA 2.962 55.153 52.037 0.256 0.000 1.138 51 A CB -1.896 17.371 19.000 0.445 0.000 1.079 51 A HN 1.712 nan 8.150 nan 0.000 0.725 52 S N -3.812 111.962 115.700 0.123 0.000 2.612 52 S HA 0.290 4.760 4.470 -0.000 0.000 0.278 52 S C 0.393 174.981 174.600 -0.019 0.000 1.082 52 S CA 0.953 59.189 58.200 0.061 0.000 1.185 52 S CB -0.198 63.029 63.200 0.045 0.000 1.077 52 S HN 0.891 nan 8.310 nan 0.000 0.585 53 T N 4.096 118.572 114.554 -0.131 0.000 2.769 53 T HA 0.302 4.652 4.350 -0.000 0.000 0.293 53 T C 0.131 174.751 174.700 -0.133 0.000 0.931 53 T CA -0.042 61.899 62.100 -0.265 0.000 1.139 53 T CB 0.315 68.775 68.868 -0.679 0.000 0.881 53 T HN 0.279 nan 8.240 nan 0.000 0.532 54 R N 2.004 122.507 120.500 0.004 0.000 2.694 54 R HA 0.229 4.569 4.340 -0.000 0.000 0.268 54 R C 0.510 176.934 176.300 0.206 0.000 1.061 54 R CA -0.480 55.679 56.100 0.098 0.000 1.133 54 R CB 0.499 30.848 30.300 0.081 0.000 1.020 54 R HN 0.564 nan 8.270 nan 0.000 0.475 55 E N 0.440 120.752 120.200 0.186 0.000 2.283 55 E HA 0.116 4.465 4.350 -0.000 0.000 0.267 55 E C -0.835 175.819 176.600 0.089 0.000 1.045 55 E CA -0.287 56.207 56.400 0.158 0.000 0.884 55 E CB 1.120 30.848 29.700 0.048 0.000 1.106 55 E HN 0.399 nan 8.360 nan 0.000 0.408 56 S N 1.910 117.652 115.700 0.070 0.000 2.573 56 S HA 0.277 4.747 4.470 -0.000 0.000 0.297 56 S C 1.075 175.698 174.600 0.038 0.000 1.280 56 S CA 0.962 59.193 58.200 0.051 0.000 1.061 56 S CB -0.053 63.169 63.200 0.036 0.000 0.812 56 S HN 0.945 nan 8.310 nan 0.000 0.500 57 G N 1.664 110.490 108.800 0.043 0.000 2.189 57 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 57 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 57 G C 0.173 175.104 174.900 0.051 0.000 0.975 57 G CA 0.177 45.302 45.100 0.043 0.000 0.644 57 G HN 0.766 nan 8.290 nan 0.000 0.537 58 V N 2.554 122.498 119.914 0.050 0.000 2.439 58 V HA 0.309 4.429 4.120 -0.000 0.000 0.271 58 V C -1.139 175.047 176.094 0.152 0.000 1.040 58 V CA -1.102 61.229 62.300 0.053 0.000 1.002 58 V CB 0.958 32.780 31.823 -0.003 0.000 1.000 58 V HN 0.142 nan 8.190 nan 0.000 0.477 59 P HA 0.008 nan 4.420 nan 0.000 0.264 59 P C 0.355 177.799 177.300 0.241 0.000 1.179 59 P CA 0.080 63.334 63.100 0.258 0.000 0.763 59 P CB 0.485 32.384 31.700 0.333 0.000 0.806 60 D N 1.827 122.291 120.400 0.107 0.000 2.309 60 D HA -0.149 4.491 4.640 -0.000 0.000 0.212 60 D C 1.694 177.993 176.300 -0.003 0.000 0.968 60 D CA 0.922 54.955 54.000 0.055 0.000 0.882 60 D CB -0.208 40.605 40.800 0.021 0.000 0.918 60 D HN 0.515 nan 8.370 nan 0.000 0.503 61 R N -0.328 120.125 120.500 -0.077 0.000 2.316 61 R HA -0.009 4.331 4.340 -0.000 0.000 0.202 61 R C -0.010 176.045 176.300 -0.409 0.000 1.029 61 R CA 0.326 56.269 56.100 -0.262 0.000 1.018 61 R CB -0.453 29.627 30.300 -0.367 0.000 0.888 61 R HN -0.006 nan 8.270 nan 0.000 0.471 62 F N 1.955 121.870 119.950 -0.059 0.000 2.371 62 F HA 0.429 4.956 4.527 -0.000 0.000 0.363 62 F C -0.114 175.623 175.800 -0.104 0.000 1.122 62 F CA -1.070 56.874 58.000 -0.094 0.000 1.129 62 F CB 1.057 40.024 39.000 -0.055 0.000 1.173 62 F HN -0.128 nan 8.300 nan 0.000 0.489 63 I N 3.072 123.631 120.570 -0.018 0.000 2.411 63 I HA 0.447 4.617 4.170 -0.000 0.000 0.284 63 I C 0.452 176.508 176.117 -0.103 0.000 1.012 63 I CA -0.638 60.634 61.300 -0.047 0.000 1.119 63 I CB 1.576 39.538 38.000 -0.063 0.000 1.261 63 I HN 0.632 nan 8.210 nan 0.000 0.448 64 G N 3.960 112.724 108.800 -0.060 0.000 2.356 64 G HA2 0.654 4.614 3.960 -0.000 0.000 0.298 64 G HA3 0.654 4.614 3.960 -0.000 0.000 0.298 64 G C -0.363 174.571 174.900 0.056 0.000 1.145 64 G CA -0.173 44.901 45.100 -0.042 0.000 0.850 64 G HN 0.670 nan 8.290 nan 0.000 0.487 65 S N 0.117 115.891 115.700 0.124 0.000 2.656 65 S HA 0.941 5.411 4.470 -0.000 0.000 0.273 65 S C 0.005 174.719 174.600 0.191 0.000 1.168 65 S CA -0.121 58.151 58.200 0.120 0.000 0.817 65 S CB 1.566 64.786 63.200 0.033 0.000 1.146 65 S HN 2.511 nan 8.310 nan 0.000 0.475 66 G N -0.083 108.738 108.800 0.034 0.000 2.603 66 G HA2 0.428 4.388 3.960 -0.000 0.000 0.686 66 G HA3 0.428 4.388 3.960 -0.000 0.000 0.686 66 G C -0.450 174.230 174.900 -0.366 0.000 1.286 66 G CA 0.135 45.117 45.100 -0.196 0.000 0.871 66 G HN 2.432 nan 8.290 nan 0.000 0.568 67 S N -1.042 114.223 115.700 -0.726 0.000 2.595 67 S HA 0.948 5.418 4.470 -0.000 0.000 0.270 67 S C 1.089 175.355 174.600 -0.557 0.000 1.145 67 S CA 0.764 58.625 58.200 -0.565 0.000 0.825 67 S CB 1.269 64.377 63.200 -0.154 0.000 1.107 67 S HN 3.231 nan 8.310 nan 0.000 0.461 68 G N 1.582 110.248 108.800 -0.222 0.000 3.487 68 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.295 68 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.295 68 G C 0.828 175.730 174.900 0.003 0.000 1.454 68 G CA 1.360 46.399 45.100 -0.102 0.000 1.039 68 G HN 2.321 nan 8.290 nan 0.000 0.624 69 T N -2.328 112.176 114.554 -0.083 0.000 3.041 69 T HA 0.397 4.747 4.350 -0.000 0.000 0.276 69 T C -0.196 174.545 174.700 0.067 0.000 0.948 69 T CA 1.004 63.164 62.100 0.100 0.000 0.885 69 T CB 0.687 69.594 68.868 0.066 0.000 1.175 69 T HN 0.518 nan 8.240 nan 0.000 0.529 70 D N 1.363 121.632 120.400 -0.219 0.000 2.440 70 D HA 0.516 5.156 4.640 -0.000 0.000 0.239 70 D C -1.256 174.871 176.300 -0.289 0.000 1.084 70 D CA -0.257 53.682 54.000 -0.102 0.000 0.843 70 D CB 1.346 42.100 40.800 -0.077 0.000 1.097 70 D HN 0.226 nan 8.370 nan 0.000 0.531 71 F N 0.212 120.251 119.950 0.149 0.000 2.579 71 F HA 0.529 5.056 4.527 -0.000 0.000 0.324 71 F C 0.620 176.630 175.800 0.350 0.000 1.058 71 F CA -0.551 57.598 58.000 0.249 0.000 0.944 71 F CB 2.352 41.534 39.000 0.305 0.000 1.245 71 F HN -0.074 nan 8.300 nan 0.000 0.477 72 T N 2.435 117.299 114.554 0.516 0.000 2.993 72 T HA 0.500 4.849 4.350 -0.000 0.000 0.312 72 T C -1.870 172.730 174.700 -0.166 0.000 1.115 72 T CA -0.468 61.766 62.100 0.223 0.000 1.027 72 T CB 1.903 70.812 68.868 0.068 0.000 1.116 72 T HN 0.441 nan 8.240 nan 0.000 0.464 73 L N 2.908 123.708 121.223 -0.704 0.000 2.313 73 L HA 0.769 5.109 4.340 -0.000 0.000 0.283 73 L C -0.603 175.962 176.870 -0.508 0.000 1.013 73 L CA 0.229 54.469 54.840 -1.001 0.000 0.816 73 L CB 1.464 42.461 42.059 -1.769 0.000 1.236 73 L HN 0.673 nan 8.230 nan 0.000 0.419 74 T N 6.384 120.736 114.554 -0.336 0.000 2.848 74 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 74 T C -0.356 174.194 174.700 -0.250 0.000 0.995 74 T CA -0.153 61.799 62.100 -0.245 0.000 0.970 74 T CB 1.031 69.799 68.868 -0.167 0.000 0.976 74 T HN 0.423 nan 8.240 nan 0.000 0.441 75 I N 2.979 123.376 120.570 -0.289 0.000 2.354 75 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 75 I C 1.703 177.655 176.117 -0.275 0.000 1.007 75 I CA -0.601 60.464 61.300 -0.392 0.000 1.167 75 I CB 1.582 39.295 38.000 -0.479 0.000 1.320 75 I HN 0.770 nan 8.210 nan 0.000 0.458 76 S N 4.096 119.651 115.700 -0.241 0.000 2.359 76 S HA -0.152 4.317 4.470 -0.000 0.000 0.223 76 S C 0.860 175.371 174.600 -0.150 0.000 1.039 76 S CA 1.189 59.289 58.200 -0.165 0.000 1.042 76 S CB -0.335 62.781 63.200 -0.139 0.000 0.915 76 S HN 0.717 nan 8.310 nan 0.000 0.439 77 S N 1.647 117.244 115.700 -0.171 0.000 2.789 77 S HA 0.639 5.109 4.470 -0.000 0.000 0.286 77 S C -0.244 174.261 174.600 -0.159 0.000 1.153 77 S CA -0.580 57.539 58.200 -0.134 0.000 1.084 77 S CB 1.059 64.200 63.200 -0.099 0.000 1.036 77 S HN 0.890 nan 8.310 nan 0.000 0.484 78 V N 1.720 121.548 119.914 -0.144 0.000 3.611 78 V HA 0.524 4.644 4.120 -0.000 0.000 0.296 78 V C -0.059 175.990 176.094 -0.076 0.000 1.091 78 V CA -0.051 62.171 62.300 -0.130 0.000 1.103 78 V CB -0.077 31.693 31.823 -0.087 0.000 1.157 78 V HN 0.985 nan 8.190 nan 0.000 0.471 79 Q N -0.388 119.389 119.800 -0.038 0.000 2.831 79 Q HA 0.693 5.033 4.340 -0.000 0.000 0.322 79 Q C 0.925 176.941 176.000 0.027 0.000 0.923 79 Q CA -0.479 55.322 55.803 -0.004 0.000 0.767 79 Q CB 1.935 30.675 28.738 0.003 0.000 1.469 79 Q HN 0.858 nan 8.270 nan 0.000 0.496 80 A N 0.635 123.475 122.820 0.032 0.000 1.845 80 A HA -0.231 4.088 4.320 -0.000 0.000 0.215 80 A C 1.647 179.269 177.584 0.064 0.000 1.195 80 A CA 2.166 54.228 52.037 0.041 0.000 0.616 80 A CB -0.899 18.121 19.000 0.033 0.000 0.832 80 A HN 0.837 nan 8.150 nan 0.000 0.443 81 E N 0.005 120.248 120.200 0.072 0.000 2.273 81 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 81 E C 0.448 177.131 176.600 0.138 0.000 1.002 81 E CA 1.277 57.732 56.400 0.091 0.000 0.828 81 E CB -0.524 29.230 29.700 0.090 0.000 0.747 81 E HN 0.512 nan 8.360 nan 0.000 0.491 82 D N 1.048 121.552 120.400 0.174 0.000 2.378 82 D HA -0.092 4.548 4.640 -0.000 0.000 0.227 82 D C 0.367 176.835 176.300 0.279 0.000 1.012 82 D CA 0.483 54.657 54.000 0.289 0.000 0.905 82 D CB -0.169 40.785 40.800 0.257 0.000 0.895 82 D HN 0.323 nan 8.370 nan 0.000 0.532 83 Q N 0.574 120.475 119.800 0.168 0.000 2.262 83 Q HA 0.318 4.658 4.340 -0.000 0.000 0.272 83 Q C -0.565 175.500 176.000 0.108 0.000 1.076 83 Q CA -0.072 55.814 55.803 0.140 0.000 0.905 83 Q CB 0.334 29.122 28.738 0.084 0.000 1.182 83 Q HN 0.149 nan 8.270 nan 0.000 0.390 84 A N 4.278 127.162 122.820 0.108 0.000 2.552 84 A HA 0.429 4.749 4.320 -0.000 0.000 0.308 84 A C -1.765 175.725 177.584 -0.156 0.000 1.114 84 A CA -0.836 51.152 52.037 -0.081 0.000 0.610 84 A CB 1.021 19.867 19.000 -0.256 0.000 1.402 84 A HN 0.683 nan 8.150 nan 0.000 0.563 85 D N -0.110 120.099 120.400 -0.319 0.000 2.256 85 D HA 0.646 5.285 4.640 -0.000 0.000 0.246 85 D C -1.711 174.212 176.300 -0.629 0.000 1.042 85 D CA 0.566 54.368 54.000 -0.330 0.000 0.841 85 D CB 1.180 41.867 40.800 -0.189 0.000 1.223 85 D HN 0.338 nan 8.370 nan 0.000 0.470 86 Y N 1.198 121.316 120.300 -0.302 0.000 2.376 86 Y HA 0.477 5.027 4.550 -0.000 0.000 0.340 86 Y C -0.376 175.352 175.900 -0.287 0.000 0.965 86 Y CA -0.822 57.226 58.100 -0.086 0.000 1.078 86 Y CB 1.223 39.765 38.460 0.137 0.000 1.193 86 Y HN 0.170 nan 8.280 nan 0.000 0.452 87 F N 1.789 122.018 119.950 0.465 0.000 2.577 87 F HA 0.701 5.228 4.527 -0.000 0.000 0.318 87 F C -0.267 175.689 175.800 0.260 0.000 1.065 87 F CA -1.261 56.946 58.000 0.345 0.000 0.929 87 F CB 1.535 40.726 39.000 0.317 0.000 1.237 87 F HN 0.538 nan 8.300 nan 0.000 0.468 88 c N 0.983 119.654 118.600 0.118 0.000 2.507 88 c HA 0.838 5.408 4.570 -0.000 0.000 0.319 88 c C -0.919 173.089 174.090 -0.137 0.000 1.208 88 c CA -0.626 55.459 56.329 -0.406 0.000 1.619 88 c CB 1.310 43.139 42.510 -1.135 0.000 2.230 88 c HN 0.915 nan 8.230 nan 0.000 0.492 89 Q N 1.813 121.489 119.800 -0.206 0.000 2.305 89 Q HA 0.507 4.847 4.340 -0.000 0.000 0.271 89 Q C -1.170 174.639 176.000 -0.318 0.000 1.046 89 Q CA -0.116 55.443 55.803 -0.406 0.000 0.798 89 Q CB 2.166 30.456 28.738 -0.747 0.000 1.286 89 Q HN 0.937 nan 8.270 nan 0.000 0.435 90 Q N 2.330 121.929 119.800 -0.335 0.000 2.259 90 Q HA 0.282 4.622 4.340 -0.000 0.000 0.249 90 Q C -0.491 175.374 176.000 -0.225 0.000 0.914 90 Q CA 0.055 55.744 55.803 -0.189 0.000 0.904 90 Q CB 1.120 29.788 28.738 -0.116 0.000 1.213 90 Q HN 0.650 nan 8.270 nan 0.000 0.428 91 H N 1.485 120.548 119.070 -0.010 0.000 2.785 91 H HA 0.050 4.606 4.556 -0.000 0.000 0.268 91 H C -0.166 175.184 175.328 0.037 0.000 1.153 91 H CA -0.044 56.018 56.048 0.024 0.000 1.111 91 H CB 0.573 30.385 29.762 0.083 0.000 1.633 91 H HN 0.852 nan 8.280 nan 0.000 0.576 92 Y N 1.684 121.994 120.300 0.017 0.000 2.133 92 Y HA -0.007 4.543 4.550 -0.000 0.000 0.287 92 Y C 0.662 176.483 175.900 -0.132 0.000 1.134 92 Y CA 1.208 59.249 58.100 -0.099 0.000 1.133 92 Y CB 0.393 38.863 38.460 0.017 0.000 0.987 92 Y HN -0.087 nan 8.280 nan 0.000 0.502 93 R N -0.425 119.996 120.500 -0.131 0.000 2.888 93 R HA 0.621 4.961 4.340 -0.000 0.000 0.266 93 R C -0.938 175.279 176.300 -0.138 0.000 1.020 93 R CA -0.511 55.463 56.100 -0.210 0.000 0.963 93 R CB 1.288 31.485 30.300 -0.171 0.000 1.197 93 R HN 0.145 nan 8.270 nan 0.000 0.481 94 A N 2.538 125.281 122.820 -0.129 0.000 2.328 94 A HA 0.583 4.903 4.320 -0.000 0.000 0.284 94 A C -2.053 175.485 177.584 -0.077 0.000 1.160 94 A CA -1.181 50.796 52.037 -0.100 0.000 0.818 94 A CB -0.068 18.881 19.000 -0.085 0.000 1.087 94 A HN 0.317 nan 8.150 nan 0.000 0.504 95 P HA 0.334 nan 4.420 nan 0.000 0.285 95 P C -0.571 176.661 177.300 -0.114 0.000 1.259 95 P CA -0.603 62.453 63.100 -0.074 0.000 0.794 95 P CB 0.643 32.316 31.700 -0.044 0.000 0.940 96 R N 1.768 122.163 120.500 -0.175 0.000 3.152 96 R HA 0.098 4.438 4.340 -0.000 0.000 0.209 96 R C 0.361 176.450 176.300 -0.352 0.000 1.649 96 R CA 0.157 56.062 56.100 -0.326 0.000 1.185 96 R CB -1.513 28.491 30.300 -0.493 0.000 1.258 96 R HN 0.557 nan 8.270 nan 0.000 0.656 97 T N -1.180 113.244 114.554 -0.217 0.000 2.903 97 T HA 0.235 4.585 4.350 -0.000 0.000 0.314 97 T C 0.348 174.908 174.700 -0.232 0.000 1.078 97 T CA -0.148 61.878 62.100 -0.123 0.000 1.114 97 T CB 0.524 69.369 68.868 -0.039 0.000 0.987 97 T HN 0.183 nan 8.240 nan 0.000 0.548 98 F N 0.240 120.134 119.950 -0.092 0.000 2.483 98 F HA 0.641 5.168 4.527 -0.000 0.000 0.329 98 F C 1.244 177.042 175.800 -0.004 0.000 1.064 98 F CA -0.528 57.431 58.000 -0.067 0.000 0.986 98 F CB 1.315 40.242 39.000 -0.121 0.000 1.218 98 F HN 0.963 nan 8.300 nan 0.000 0.484 99 G N -0.165 108.800 108.800 0.275 0.000 2.580 99 G HA2 0.403 4.363 3.960 -0.000 0.000 0.278 99 G HA3 0.403 4.363 3.960 -0.000 0.000 0.278 99 G C 0.875 175.963 174.900 0.312 0.000 1.212 99 G CA -0.284 44.940 45.100 0.207 0.000 0.939 99 G HN 0.893 nan 8.290 nan 0.000 0.513 100 G N -1.478 107.455 108.800 0.221 0.000 2.572 100 G HA2 0.464 4.424 3.960 -0.000 0.000 0.216 100 G HA3 0.464 4.424 3.960 -0.000 0.000 0.216 100 G C 0.994 176.034 174.900 0.234 0.000 1.133 100 G CA 0.970 46.200 45.100 0.216 0.000 0.791 100 G HN 1.986 nan 8.290 nan 0.000 0.538 101 G N -1.844 107.033 108.800 0.128 0.000 2.690 101 G HA2 0.139 4.099 3.960 -0.000 0.000 0.686 101 G HA3 0.139 4.099 3.960 -0.000 0.000 0.686 101 G C -0.608 174.230 174.900 -0.103 0.000 1.277 101 G CA -0.328 44.609 45.100 -0.272 0.000 0.799 101 G HN 0.612 nan 8.290 nan 0.000 0.613 102 T N 1.267 115.755 114.554 -0.111 0.000 2.840 102 T HA 0.502 4.852 4.350 -0.000 0.000 0.287 102 T C 0.142 174.866 174.700 0.041 0.000 0.991 102 T CA -0.570 61.551 62.100 0.034 0.000 0.964 102 T CB 1.509 70.455 68.868 0.129 0.000 0.954 102 T HN 0.683 nan 8.240 nan 0.000 0.438 103 K N 3.407 123.827 120.400 0.033 0.000 2.273 103 K HA 0.380 4.700 4.320 -0.000 0.000 0.287 103 K C -0.576 176.077 176.600 0.089 0.000 1.089 103 K CA -0.731 55.583 56.287 0.045 0.000 0.909 103 K CB 0.247 32.763 32.500 0.026 0.000 1.123 103 K HN 0.282 nan 8.250 nan 0.000 0.473 104 L N 5.423 126.738 121.223 0.153 0.000 2.282 104 L HA 0.196 4.536 4.340 -0.000 0.000 0.287 104 L C -0.676 176.261 176.870 0.111 0.000 1.075 104 L CA 0.178 55.115 54.840 0.161 0.000 0.839 104 L CB 0.580 42.825 42.059 0.309 0.000 1.219 104 L HN 0.545 nan 8.230 nan 0.000 0.434 105 E N 5.933 126.175 120.200 0.069 0.000 2.152 105 E HA 0.227 4.577 4.350 -0.000 0.000 0.285 105 E C -0.489 176.137 176.600 0.043 0.000 1.043 105 E CA -0.275 56.155 56.400 0.050 0.000 0.839 105 E CB 1.321 31.042 29.700 0.035 0.000 1.069 105 E HN 0.369 nan 8.360 nan 0.000 0.399 106 I N 3.738 124.335 120.570 0.045 0.000 2.312 106 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 106 I C 0.905 177.037 176.117 0.026 0.000 1.008 106 I CA -0.561 60.760 61.300 0.035 0.000 1.226 106 I CB 0.658 38.684 38.000 0.044 0.000 1.371 106 I HN 0.160 nan 8.210 nan 0.000 0.468 107 K N 0.000 120.411 120.400 0.018 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.295 56.287 0.014 0.000 0.838 107 K CB 0.000 32.506 32.500 0.009 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543