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 3eip_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLKLDLTWFD KSTEDFKGEE YSKDFGDDGS VMESLGVPFK DNVNNGCFDV DATA SEQUENCE IAEWVPLLQP YFNHQIDISD NEYFVSFDYR DGDW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.971 174.900 0.119 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 2 L N 1.277 122.748 121.223 0.413 0.000 2.367 2 L HA 0.714 5.053 4.340 -0.001 0.000 0.275 2 L C -0.101 176.995 176.870 0.377 0.000 1.129 2 L CA -0.010 55.156 54.840 0.543 0.000 0.839 2 L CB 0.405 42.841 42.059 0.628 0.000 1.133 2 L HN 0.473 nan 8.230 nan 0.000 0.453 3 K N 5.541 126.132 120.400 0.318 0.000 2.469 3 K HA 0.519 4.838 4.320 -0.001 0.000 0.254 3 K C -1.469 175.299 176.600 0.280 0.000 0.939 3 K CA -0.799 55.585 56.287 0.163 0.000 0.812 3 K CB 2.031 34.347 32.500 -0.307 0.000 1.301 3 K HN 0.543 nan 8.250 nan 0.000 0.433 4 L N 1.795 123.186 121.223 0.280 0.000 2.276 4 L HA 0.261 4.600 4.340 -0.001 0.000 0.286 4 L C -0.315 176.671 176.870 0.192 0.000 1.061 4 L CA -0.542 54.444 54.840 0.242 0.000 0.807 4 L CB 0.800 43.059 42.059 0.333 0.000 1.177 4 L HN 0.547 nan 8.230 nan 0.000 0.429 5 D N 3.947 124.346 120.400 -0.002 0.000 2.427 5 D HA 0.348 4.988 4.640 -0.001 0.000 0.226 5 D C -1.089 175.140 176.300 -0.118 0.000 1.076 5 D CA -0.362 53.468 54.000 -0.283 0.000 0.849 5 D CB 1.283 41.876 40.800 -0.344 0.000 1.052 5 D HN 0.173 nan 8.370 nan 0.000 0.515 6 L N 4.028 125.205 121.223 -0.077 0.000 2.282 6 L HA 0.609 4.949 4.340 -0.001 0.000 0.288 6 L C -0.312 176.575 176.870 0.028 0.000 1.033 6 L CA -0.070 54.757 54.840 -0.023 0.000 0.807 6 L CB 1.513 43.358 42.059 -0.357 0.000 1.209 6 L HN 0.470 nan 8.230 nan 0.000 0.423 7 T N 0.984 115.616 114.554 0.129 0.000 2.893 7 T HA 0.745 5.095 4.350 -0.001 0.000 0.291 7 T C -1.074 173.617 174.700 -0.016 0.000 1.028 7 T CA -0.627 61.412 62.100 -0.103 0.000 0.995 7 T CB 1.125 70.032 68.868 0.065 0.000 1.051 7 T HN 0.656 nan 8.240 nan 0.000 0.470 8 W N 1.150 122.104 121.300 -0.577 0.000 2.936 8 W HA 0.830 5.490 4.660 -0.001 0.000 0.338 8 W C -2.278 173.724 176.519 -0.863 0.000 1.121 8 W CA -1.827 55.082 57.345 -0.726 0.000 1.209 8 W CB 0.839 29.656 29.460 -1.072 0.000 1.420 8 W HN 0.535 nan 8.180 nan 0.000 0.516 9 F N 1.276 121.198 119.950 -0.045 0.000 2.563 9 F HA 0.297 4.823 4.527 -0.002 0.000 0.316 9 F C 0.070 175.867 175.800 -0.005 0.000 1.076 9 F CA -1.225 56.775 58.000 -0.000 0.000 0.921 9 F CB 1.580 40.629 39.000 0.081 0.000 1.209 9 F HN 0.367 nan 8.300 nan 0.000 0.462 10 D N 1.401 121.904 120.400 0.172 0.000 2.424 10 D HA 0.137 4.776 4.640 -0.001 0.000 0.244 10 D C 0.808 177.174 176.300 0.110 0.000 1.134 10 D CA 0.272 54.338 54.000 0.110 0.000 0.881 10 D CB 1.045 41.893 40.800 0.081 0.000 1.191 10 D HN 0.518 nan 8.370 nan 0.000 0.445 11 K N 1.592 122.038 120.400 0.076 0.000 2.217 11 K HA -0.088 4.231 4.320 -0.001 0.000 0.202 11 K C 1.678 178.307 176.600 0.048 0.000 1.051 11 K CA 0.490 56.812 56.287 0.058 0.000 0.952 11 K CB 0.054 32.581 32.500 0.044 0.000 0.736 11 K HN 0.296 nan 8.250 nan 0.000 0.453 12 S N 0.442 116.171 115.700 0.047 0.000 2.311 12 S HA -0.115 4.355 4.470 -0.001 0.000 0.209 12 S C 2.163 176.787 174.600 0.041 0.000 1.029 12 S CA 1.890 60.112 58.200 0.038 0.000 0.968 12 S CB -0.408 62.812 63.200 0.033 0.000 0.946 12 S HN 0.459 nan 8.310 nan 0.000 0.450 13 T N -0.900 113.683 114.554 0.047 0.000 2.995 13 T HA 0.103 4.452 4.350 -0.001 0.000 0.269 13 T C 0.426 175.165 174.700 0.066 0.000 1.091 13 T CA 1.443 63.573 62.100 0.050 0.000 1.128 13 T CB -0.707 68.190 68.868 0.048 0.000 0.891 13 T HN 0.679 nan 8.240 nan 0.000 0.492 14 E N 1.611 121.864 120.200 0.088 0.000 2.868 14 E HA -0.145 4.204 4.350 -0.001 0.000 0.278 14 E C -0.729 175.979 176.600 0.179 0.000 1.009 14 E CA 0.665 57.137 56.400 0.120 0.000 0.856 14 E CB -1.808 27.933 29.700 0.068 0.000 1.428 14 E HN 0.926 nan 8.360 nan 0.000 0.423 15 D N 0.422 120.928 120.400 0.177 0.000 2.253 15 D HA 0.192 4.831 4.640 -0.001 0.000 0.249 15 D C -0.088 176.376 176.300 0.272 0.000 1.049 15 D CA -0.740 53.382 54.000 0.203 0.000 0.929 15 D CB 0.673 41.538 40.800 0.109 0.000 1.176 15 D HN -0.027 nan 8.370 nan 0.000 0.437 16 F N 1.320 121.345 119.950 0.124 0.000 2.506 16 F HA 0.130 4.657 4.527 -0.001 0.000 0.369 16 F C 1.107 176.719 175.800 -0.313 0.000 1.114 16 F CA -0.037 57.867 58.000 -0.159 0.000 1.121 16 F CB 0.404 39.356 39.000 -0.080 0.000 1.104 16 F HN 0.314 nan 8.300 nan 0.000 0.564 17 K N 3.792 123.671 120.400 -0.867 0.000 2.099 17 K HA 0.342 4.661 4.320 -0.001 0.000 0.203 17 K C 0.931 176.841 176.600 -1.150 0.000 1.047 17 K CA 0.629 56.467 56.287 -0.748 0.000 0.963 17 K CB 0.068 32.397 32.500 -0.284 0.000 0.759 17 K HN 0.748 nan 8.250 nan 0.000 0.451 18 G N 0.228 107.815 108.800 -2.022 0.000 2.600 18 G HA2 0.405 4.365 3.960 -0.001 0.000 0.293 18 G HA3 0.405 4.365 3.960 -0.001 0.000 0.293 18 G C -1.937 171.548 174.900 -2.357 0.000 1.408 18 G CA -0.440 43.434 45.100 -2.042 0.000 0.782 18 G HN 0.042 nan 8.290 nan 0.000 0.482 19 E N -0.815 118.477 120.200 -1.512 0.000 2.375 19 E HA 0.536 4.885 4.350 -0.001 0.000 0.280 19 E C -1.804 174.658 176.600 -0.230 0.000 0.972 19 E CA -0.626 55.297 56.400 -0.795 0.000 0.782 19 E CB 2.589 32.120 29.700 -0.282 0.000 1.229 19 E HN 0.492 nan 8.360 nan 0.000 0.439 20 E N 3.030 123.251 120.200 0.034 0.000 2.335 20 E HA 0.259 4.609 4.350 -0.001 0.000 0.280 20 E C -1.813 174.975 176.600 0.314 0.000 0.918 20 E CA -0.563 56.017 56.400 0.299 0.000 0.765 20 E CB 1.165 31.194 29.700 0.548 0.000 1.218 20 E HN 0.422 nan 8.360 nan 0.000 0.425 21 Y N 1.121 121.587 120.300 0.276 0.000 2.376 21 Y HA 0.270 4.819 4.550 -0.001 0.000 0.325 21 Y C 1.009 176.981 175.900 0.121 0.000 1.199 21 Y CA -0.108 58.108 58.100 0.194 0.000 1.206 21 Y CB 1.698 40.135 38.460 -0.037 0.000 1.229 21 Y HN 0.529 nan 8.280 nan 0.000 0.480 22 S N 2.115 117.906 115.700 0.152 0.000 2.686 22 S HA 0.404 4.873 4.470 -0.001 0.000 0.270 22 S C -0.354 174.113 174.600 -0.221 0.000 1.194 22 S CA -1.102 56.972 58.200 -0.209 0.000 0.990 22 S CB 0.691 63.771 63.200 -0.200 0.000 1.029 22 S HN 0.632 nan 8.310 nan 0.000 0.560 23 K N -0.122 120.049 120.400 -0.382 0.000 2.187 23 K HA 0.171 4.490 4.320 -0.001 0.000 0.247 23 K C -0.464 175.795 176.600 -0.568 0.000 1.019 23 K CA -0.548 55.475 56.287 -0.439 0.000 0.893 23 K CB 0.091 32.304 32.500 -0.478 0.000 1.025 23 K HN 0.596 nan 8.250 nan 0.000 0.500 24 D N 0.597 120.725 120.400 -0.453 0.000 2.312 24 D HA 0.066 4.705 4.640 -0.001 0.000 0.252 24 D C -0.347 175.744 176.300 -0.348 0.000 1.150 24 D CA -0.305 53.497 54.000 -0.330 0.000 0.870 24 D CB 0.379 41.053 40.800 -0.210 0.000 1.153 24 D HN 0.496 nan 8.370 nan 0.000 0.457 25 F N 2.223 122.128 119.950 -0.075 0.000 2.765 25 F HA 0.190 4.717 4.527 -0.002 0.000 0.302 25 F C 1.957 177.750 175.800 -0.011 0.000 1.111 25 F CA 0.512 58.473 58.000 -0.065 0.000 1.359 25 F CB 0.103 39.047 39.000 -0.094 0.000 1.097 25 F HN 0.665 nan 8.300 nan 0.000 0.577 26 G N 0.962 109.862 108.800 0.167 0.000 2.527 26 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.268 26 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.268 26 G C 0.254 175.306 174.900 0.252 0.000 1.175 26 G CA 0.469 45.666 45.100 0.161 0.000 0.962 26 G HN 0.264 nan 8.290 nan 0.000 0.560 27 D N 1.127 121.632 120.400 0.174 0.000 2.339 27 D HA 0.296 4.935 4.640 -0.001 0.000 0.217 27 D C 0.243 176.464 176.300 -0.132 0.000 1.050 27 D CA 0.412 54.490 54.000 0.130 0.000 0.856 27 D CB 0.274 41.142 40.800 0.114 0.000 0.922 27 D HN 0.343 nan 8.370 nan 0.000 0.518 28 D N -0.238 120.104 120.400 -0.097 0.000 2.316 28 D HA 0.255 4.894 4.640 -0.001 0.000 0.245 28 D C 1.070 177.152 176.300 -0.364 0.000 1.171 28 D CA -0.248 53.630 54.000 -0.204 0.000 0.856 28 D CB 1.200 41.960 40.800 -0.067 0.000 1.090 28 D HN 0.107 nan 8.370 nan 0.000 0.476 29 G N 1.972 110.398 108.800 -0.623 0.000 3.434 29 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.258 29 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.258 29 G C 1.365 176.035 174.900 -0.385 0.000 1.128 29 G CA 0.363 45.072 45.100 -0.651 0.000 0.792 29 G HN 0.481 nan 8.290 nan 0.000 0.539 30 S N 0.164 115.680 115.700 -0.308 0.000 2.374 30 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 30 S C 2.246 176.689 174.600 -0.262 0.000 1.037 30 S CA 1.476 59.540 58.200 -0.227 0.000 1.024 30 S CB -0.540 62.568 63.200 -0.153 0.000 0.861 30 S HN 0.082 nan 8.310 nan 0.000 0.456 31 V N 2.033 121.715 119.914 -0.387 0.000 2.392 31 V HA -0.197 3.923 4.120 -0.001 0.000 0.249 31 V C 2.643 178.503 176.094 -0.389 0.000 1.059 31 V CA 2.312 64.339 62.300 -0.455 0.000 1.051 31 V CB -0.873 30.403 31.823 -0.912 0.000 0.658 31 V HN 0.517 nan 8.190 nan 0.000 0.455 32 M N -1.027 118.338 119.600 -0.392 0.000 2.156 32 M HA -0.084 4.396 4.480 -0.001 0.000 0.264 32 M C 2.342 178.448 176.300 -0.324 0.000 1.067 32 M CA 1.368 56.405 55.300 -0.438 0.000 1.131 32 M CB -0.414 31.898 32.600 -0.480 0.000 1.368 32 M HN 0.276 nan 8.290 nan 0.000 0.416 33 E N 0.538 120.598 120.200 -0.235 0.000 2.118 33 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 33 E C 2.072 178.594 176.600 -0.131 0.000 0.992 33 E CA 1.891 58.199 56.400 -0.153 0.000 0.804 33 E CB -0.493 29.131 29.700 -0.125 0.000 0.741 33 E HN 0.550 nan 8.360 nan 0.000 0.458 34 S N 0.529 116.136 115.700 -0.156 0.000 2.442 34 S HA -0.057 4.412 4.470 -0.001 0.000 0.236 34 S C 2.039 176.556 174.600 -0.139 0.000 1.007 34 S CA 0.605 58.733 58.200 -0.121 0.000 0.965 34 S CB -0.349 62.781 63.200 -0.117 0.000 0.773 34 S HN 0.180 nan 8.310 nan 0.000 0.504 35 L N 0.614 121.692 121.223 -0.242 0.000 2.509 35 L HA 0.334 4.674 4.340 -0.001 0.000 0.222 35 L C 1.787 178.688 176.870 0.052 0.000 1.123 35 L CA 0.391 55.037 54.840 -0.324 0.000 0.856 35 L CB -0.534 41.041 42.059 -0.808 0.000 0.985 35 L HN 0.582 nan 8.230 nan 0.000 0.456 36 G N 0.610 109.410 108.800 0.001 0.000 2.132 36 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.228 36 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.228 36 G C -0.124 174.811 174.900 0.058 0.000 1.000 36 G CA -0.087 45.058 45.100 0.075 0.000 0.693 36 G HN 0.090 nan 8.290 nan 0.000 0.515 37 V N 0.805 120.675 119.914 -0.074 0.000 2.376 37 V HA 0.445 4.564 4.120 -0.001 0.000 0.287 37 V C -1.909 174.066 176.094 -0.198 0.000 1.015 37 V CA -1.897 60.313 62.300 -0.150 0.000 0.834 37 V CB 1.979 33.550 31.823 -0.420 0.000 1.001 37 V HN 0.099 nan 8.190 nan 0.000 0.428 38 P HA 0.017 nan 4.420 nan 0.000 0.264 38 P C 0.379 177.634 177.300 -0.076 0.000 1.183 38 P CA 0.175 63.245 63.100 -0.050 0.000 0.763 38 P CB 0.485 32.180 31.700 -0.007 0.000 0.807 39 F N 5.182 125.018 119.950 -0.191 0.000 2.000 39 F HA -0.165 4.362 4.527 -0.001 0.000 0.295 39 F C 1.921 177.638 175.800 -0.138 0.000 1.159 39 F CA 1.723 59.603 58.000 -0.200 0.000 1.171 39 F CB -0.570 38.329 39.000 -0.169 0.000 0.971 39 F HN 0.177 nan 8.300 nan 0.000 0.479 40 K N -0.179 120.027 120.400 -0.325 0.000 2.160 40 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 40 K C 1.443 177.880 176.600 -0.272 0.000 1.047 40 K CA 2.077 58.112 56.287 -0.420 0.000 0.930 40 K CB -0.415 32.006 32.500 -0.132 0.000 0.720 40 K HN 0.416 nan 8.250 nan 0.000 0.450 41 D N -0.515 119.794 120.400 -0.150 0.000 2.333 41 D HA -0.009 4.630 4.640 -0.001 0.000 0.208 41 D C 0.974 177.259 176.300 -0.025 0.000 0.984 41 D CA 0.561 54.520 54.000 -0.068 0.000 0.873 41 D CB 0.247 41.038 40.800 -0.015 0.000 0.935 41 D HN 0.124 nan 8.370 nan 0.000 0.521 42 N N 0.417 119.086 118.700 -0.052 0.000 2.184 42 N HA 0.060 4.799 4.740 -0.001 0.000 0.206 42 N C -0.047 175.537 175.510 0.123 0.000 1.151 42 N CA 0.074 53.176 53.050 0.086 0.000 0.878 42 N CB 1.579 40.132 38.487 0.110 0.000 1.014 42 N HN 0.093 nan 8.380 nan 0.000 0.512 43 V N 0.024 119.912 119.914 -0.043 0.000 2.775 43 V HA 0.219 4.339 4.120 -0.001 0.000 0.299 43 V C 0.737 176.905 176.094 0.123 0.000 1.062 43 V CA -0.767 61.563 62.300 0.050 0.000 1.063 43 V CB 0.387 32.105 31.823 -0.174 0.000 0.994 43 V HN 0.212 nan 8.190 nan 0.000 0.483 44 N N 1.967 120.797 118.700 0.217 0.000 2.696 44 N HA -0.263 4.477 4.740 -0.001 0.000 0.249 44 N C 0.102 175.699 175.510 0.145 0.000 1.090 44 N CA 1.546 54.705 53.050 0.181 0.000 0.716 44 N CB -1.427 37.145 38.487 0.142 0.000 1.020 44 N HN 1.045 nan 8.380 nan 0.000 0.548 45 N N -0.282 118.533 118.700 0.191 0.000 2.703 45 N HA 0.396 5.135 4.740 -0.001 0.000 0.283 45 N C 0.100 175.728 175.510 0.197 0.000 1.851 45 N CA 0.317 53.464 53.050 0.161 0.000 0.826 45 N CB 0.340 38.912 38.487 0.141 0.000 1.239 45 N HN 0.472 nan 8.380 nan 0.000 0.495 46 G N 0.505 109.398 108.800 0.154 0.000 2.661 46 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.685 46 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.685 46 G C -0.751 174.257 174.900 0.180 0.000 1.298 46 G CA -0.922 44.235 45.100 0.095 0.000 0.855 46 G HN 0.379 nan 8.290 nan 0.000 0.560 47 C N -0.306 119.017 119.300 0.038 0.000 2.397 47 C HA 0.871 5.330 4.460 -0.001 0.000 0.343 47 C C -0.237 174.865 174.990 0.186 0.000 1.188 47 C CA -0.400 58.710 59.018 0.154 0.000 1.992 47 C CB 0.627 28.295 27.740 -0.119 0.000 2.358 47 C HN 0.531 nan 8.230 nan 0.000 0.518 48 F N 1.069 121.233 119.950 0.356 0.000 2.520 48 F HA 0.345 4.871 4.527 -0.002 0.000 0.322 48 F C 0.167 176.193 175.800 0.376 0.000 1.103 48 F CA -0.742 57.487 58.000 0.381 0.000 0.926 48 F CB 0.967 40.255 39.000 0.480 0.000 1.154 48 F HN 0.545 nan 8.300 nan 0.000 0.453 49 D N 1.389 121.960 120.400 0.284 0.000 2.382 49 D HA 0.332 4.971 4.640 -0.001 0.000 0.245 49 D C -0.896 175.356 176.300 -0.081 0.000 1.120 49 D CA 0.082 54.033 54.000 -0.081 0.000 0.890 49 D CB 1.096 41.789 40.800 -0.178 0.000 1.201 49 D HN 0.216 nan 8.370 nan 0.000 0.433 50 V N 5.346 125.230 119.914 -0.049 0.000 2.385 50 V HA 0.230 4.349 4.120 -0.001 0.000 0.269 50 V C 0.528 176.536 176.094 -0.143 0.000 1.043 50 V CA -0.567 61.735 62.300 0.004 0.000 0.906 50 V CB 0.328 32.280 31.823 0.214 0.000 0.995 50 V HN 0.446 nan 8.190 nan 0.000 0.467 51 I N 2.700 123.049 120.570 -0.369 0.000 2.797 51 I HA 0.651 4.820 4.170 -0.001 0.000 0.310 51 I C 1.570 177.621 176.117 -0.110 0.000 0.990 51 I CA -0.434 60.702 61.300 -0.273 0.000 1.228 51 I CB 1.281 39.040 38.000 -0.402 0.000 1.406 51 I HN 0.532 nan 8.210 nan 0.000 0.534 52 A N 2.301 125.084 122.820 -0.062 0.000 1.927 52 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 52 A C 1.927 179.541 177.584 0.050 0.000 1.185 52 A CA 2.206 54.240 52.037 -0.005 0.000 0.639 52 A CB -1.019 17.975 19.000 -0.010 0.000 0.820 52 A HN 0.923 nan 8.150 nan 0.000 0.451 53 E N -1.530 118.710 120.200 0.065 0.000 2.333 53 E HA -0.171 4.178 4.350 -0.001 0.000 0.198 53 E C 1.415 178.199 176.600 0.306 0.000 1.007 53 E CA 0.969 57.460 56.400 0.152 0.000 0.845 53 E CB -0.181 29.610 29.700 0.153 0.000 0.766 53 E HN 0.856 nan 8.360 nan 0.000 0.507 54 W N -0.460 120.855 121.300 0.025 0.000 2.576 54 W HA 0.065 4.724 4.660 -0.002 0.000 0.270 54 W C 1.838 178.370 176.519 0.021 0.000 1.255 54 W CA -0.106 57.263 57.345 0.040 0.000 1.314 54 W CB -0.795 28.701 29.460 0.060 0.000 1.101 54 W HN -0.093 nan 8.180 nan 0.000 0.595 55 V N 2.928 122.962 119.914 0.201 0.000 2.231 55 V HA -0.304 3.816 4.120 -0.001 0.000 0.250 55 V C 0.141 176.263 176.094 0.047 0.000 1.058 55 V CA 2.810 65.145 62.300 0.059 0.000 1.022 55 V CB -2.191 29.624 31.823 -0.014 0.000 0.640 55 V HN -0.030 nan 8.190 nan 0.000 0.445 56 P HA -0.116 nan 4.420 nan 0.000 0.221 56 P C 1.799 179.110 177.300 0.018 0.000 1.150 56 P CA 1.454 64.564 63.100 0.017 0.000 0.800 56 P CB -0.022 31.686 31.700 0.014 0.000 0.787 57 L N -1.373 119.883 121.223 0.055 0.000 2.240 57 L HA -0.016 4.323 4.340 -0.001 0.000 0.211 57 L C 2.651 179.589 176.870 0.115 0.000 1.106 57 L CA 0.857 55.727 54.840 0.050 0.000 0.793 57 L CB -0.569 41.505 42.059 0.025 0.000 0.927 57 L HN -0.099 nan 8.230 nan 0.000 0.446 58 L N -1.298 120.023 121.223 0.164 0.000 2.298 58 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 58 L C 2.483 179.564 176.870 0.351 0.000 1.084 58 L CA 0.156 55.209 54.840 0.355 0.000 0.816 58 L CB -0.262 42.002 42.059 0.342 0.000 0.967 58 L HN 0.174 nan 8.230 nan 0.000 0.460 59 Q N 1.325 121.214 119.800 0.148 0.000 2.112 59 Q HA -0.169 4.170 4.340 -0.001 0.000 0.206 59 Q C -0.755 175.239 176.000 -0.010 0.000 0.987 59 Q CA 2.028 57.885 55.803 0.090 0.000 0.858 59 Q CB -1.200 27.530 28.738 -0.012 0.000 0.905 59 Q HN 0.274 nan 8.270 nan 0.000 0.420 60 P HA -0.143 nan 4.420 nan 0.000 0.228 60 P C -0.071 176.946 177.300 -0.473 0.000 1.151 60 P CA 1.131 63.998 63.100 -0.388 0.000 0.770 60 P CB -0.115 31.258 31.700 -0.544 0.000 0.786 61 Y N -1.798 118.452 120.300 -0.083 0.000 2.458 61 Y HA 0.310 4.860 4.550 -0.001 0.000 0.256 61 Y C 0.790 176.299 175.900 -0.652 0.000 1.159 61 Y CA -0.346 57.534 58.100 -0.366 0.000 1.261 61 Y CB -0.101 38.086 38.460 -0.455 0.000 1.119 61 Y HN -0.219 nan 8.280 nan 0.000 0.524 62 F N -1.059 118.973 119.950 0.135 0.000 2.563 62 F HA 0.380 4.906 4.527 -0.002 0.000 0.316 62 F C 0.784 176.617 175.800 0.055 0.000 1.076 62 F CA -1.184 56.889 58.000 0.122 0.000 0.921 62 F CB 1.312 40.402 39.000 0.149 0.000 1.209 62 F HN -0.345 nan 8.300 nan 0.000 0.462 63 N N -0.485 118.371 118.700 0.261 0.000 2.290 63 N HA -0.097 4.643 4.740 -0.001 0.000 0.179 63 N C 0.191 175.766 175.510 0.108 0.000 1.016 63 N CA 0.581 53.716 53.050 0.142 0.000 0.871 63 N CB -0.474 38.093 38.487 0.134 0.000 0.987 63 N HN 0.588 nan 8.380 nan 0.000 0.431 64 H N 1.925 121.031 119.070 0.061 0.000 2.964 64 H HA 0.042 4.597 4.556 -0.001 0.000 0.328 64 H C -0.244 174.984 175.328 -0.166 0.000 1.030 64 H CA 0.088 56.052 56.048 -0.140 0.000 1.445 64 H CB 0.321 29.816 29.762 -0.446 0.000 1.449 64 H HN -0.030 nan 8.280 nan 0.000 0.581 65 Q N 6.109 125.426 119.800 -0.805 0.000 2.369 65 Q HA 0.137 4.476 4.340 -0.001 0.000 0.247 65 Q C 0.171 175.690 176.000 -0.803 0.000 1.083 65 Q CA -0.060 55.388 55.803 -0.592 0.000 0.905 65 Q CB 0.190 28.704 28.738 -0.373 0.000 1.305 65 Q HN 0.640 nan 8.270 nan 0.000 0.465 66 I N 2.457 122.706 120.570 -0.534 0.000 2.664 66 I HA -0.109 4.060 4.170 -0.001 0.000 0.284 66 I C 0.330 176.264 176.117 -0.305 0.000 1.154 66 I CA 0.429 61.430 61.300 -0.499 0.000 1.402 66 I CB 0.124 37.792 38.000 -0.553 0.000 1.395 66 I HN 0.376 nan 8.210 nan 0.000 0.545 67 D N 7.059 127.403 120.400 -0.093 0.000 2.421 67 D HA 0.253 4.892 4.640 -0.001 0.000 0.254 67 D C 0.843 177.260 176.300 0.194 0.000 1.238 67 D CA -0.566 53.439 54.000 0.009 0.000 0.919 67 D CB 0.943 41.740 40.800 -0.004 0.000 1.152 67 D HN 0.486 nan 8.370 nan 0.000 0.552 68 I N 0.195 120.834 120.570 0.115 0.000 3.444 68 I HA 0.048 4.218 4.170 -0.001 0.000 0.287 68 I C 0.875 177.060 176.117 0.112 0.000 1.302 68 I CA 0.188 61.594 61.300 0.178 0.000 1.368 68 I CB 0.051 38.100 38.000 0.083 0.000 1.048 68 I HN 0.065 nan 8.210 nan 0.000 0.487 69 S N 0.888 116.633 115.700 0.076 0.000 2.458 69 S HA -0.018 4.451 4.470 -0.001 0.000 0.223 69 S C 1.392 176.024 174.600 0.054 0.000 1.019 69 S CA 0.742 58.971 58.200 0.048 0.000 0.937 69 S CB -0.017 63.198 63.200 0.026 0.000 0.788 69 S HN 0.560 nan 8.310 nan 0.000 0.511 70 D N 0.709 121.152 120.400 0.071 0.000 2.379 70 D HA 0.178 4.817 4.640 -0.001 0.000 0.218 70 D C 0.126 176.466 176.300 0.067 0.000 1.006 70 D CA 0.473 54.510 54.000 0.061 0.000 0.893 70 D CB 0.242 41.072 40.800 0.050 0.000 1.019 70 D HN 0.262 nan 8.370 nan 0.000 0.503 71 N N 0.850 119.605 118.700 0.092 0.000 2.381 71 N HA 0.228 4.967 4.740 -0.001 0.000 0.294 71 N C -0.462 175.051 175.510 0.006 0.000 1.216 71 N CA -0.381 52.667 53.050 -0.003 0.000 0.803 71 N CB 2.151 40.500 38.487 -0.229 0.000 1.372 71 N HN -0.134 nan 8.380 nan 0.000 0.500 72 E N 0.869 121.044 120.200 -0.041 0.000 2.166 72 E HA 0.343 4.692 4.350 -0.001 0.000 0.275 72 E C -0.945 175.621 176.600 -0.056 0.000 0.941 72 E CA -0.276 56.131 56.400 0.010 0.000 0.784 72 E CB 1.317 31.035 29.700 0.031 0.000 1.115 72 E HN 0.421 nan 8.360 nan 0.000 0.399 73 Y N 1.269 121.588 120.300 0.031 0.000 2.485 73 Y HA 0.471 5.021 4.550 -0.001 0.000 0.345 73 Y C -0.410 175.448 175.900 -0.070 0.000 0.998 73 Y CA -0.765 57.404 58.100 0.115 0.000 1.059 73 Y CB 1.365 39.892 38.460 0.112 0.000 1.234 73 Y HN 0.365 nan 8.280 nan 0.000 0.461 74 F N 1.020 121.218 119.950 0.414 0.000 2.565 74 F HA 0.736 5.262 4.527 -0.001 0.000 0.313 74 F C -0.884 175.058 175.800 0.238 0.000 1.091 74 F CA -1.184 56.998 58.000 0.303 0.000 0.915 74 F CB 1.947 41.114 39.000 0.278 0.000 1.208 74 F HN 0.069 nan 8.300 nan 0.000 0.453 75 V N 1.857 122.021 119.914 0.417 0.000 2.709 75 V HA 0.706 4.826 4.120 -0.001 0.000 0.308 75 V C -0.820 175.245 176.094 -0.048 0.000 1.062 75 V CA -0.849 61.524 62.300 0.122 0.000 0.901 75 V CB 2.037 33.884 31.823 0.040 0.000 1.003 75 V HN 0.780 nan 8.190 nan 0.000 0.425 76 S N 3.272 118.855 115.700 -0.195 0.000 2.542 76 S HA 0.813 5.282 4.470 -0.001 0.000 0.293 76 S C -1.164 173.244 174.600 -0.320 0.000 1.089 76 S CA -0.593 57.507 58.200 -0.167 0.000 0.961 76 S CB 1.522 64.756 63.200 0.056 0.000 1.062 76 S HN 0.350 nan 8.310 nan 0.000 0.483 77 F N 1.780 121.855 119.950 0.208 0.000 2.313 77 F HA 0.404 4.930 4.527 -0.002 0.000 0.369 77 F C 0.087 176.039 175.800 0.254 0.000 1.109 77 F CA -0.780 57.333 58.000 0.187 0.000 1.132 77 F CB 0.691 39.749 39.000 0.098 0.000 1.291 77 F HN 0.459 nan 8.300 nan 0.000 0.496 78 D N 2.263 122.935 120.400 0.452 0.000 2.175 78 D HA 0.190 4.829 4.640 -0.001 0.000 0.248 78 D C -1.159 175.518 176.300 0.629 0.000 1.047 78 D CA -0.158 54.156 54.000 0.524 0.000 0.883 78 D CB 1.987 43.192 40.800 0.675 0.000 1.180 78 D HN 0.491 nan 8.370 nan 0.000 0.438 79 Y N 1.361 121.897 120.300 0.393 0.000 2.373 79 Y HA 0.441 4.989 4.550 -0.002 0.000 0.336 79 Y C -0.699 175.323 175.900 0.204 0.000 0.979 79 Y CA -0.575 57.737 58.100 0.354 0.000 1.080 79 Y CB 1.248 39.837 38.460 0.216 0.000 1.190 79 Y HN 0.256 nan 8.280 nan 0.000 0.446 80 R N 2.843 123.114 120.500 -0.383 0.000 2.764 80 R HA 0.259 4.599 4.340 -0.001 0.000 0.270 80 R C -1.546 174.449 176.300 -0.509 0.000 1.014 80 R CA -1.266 54.560 56.100 -0.457 0.000 0.904 80 R CB 1.384 31.198 30.300 -0.809 0.000 1.236 80 R HN 0.650 nan 8.270 nan 0.000 0.466 81 D N 1.247 121.460 120.400 -0.312 0.000 2.533 81 D HA 0.004 4.643 4.640 -0.001 0.000 0.236 81 D C 0.512 176.732 176.300 -0.134 0.000 1.137 81 D CA 1.041 54.936 54.000 -0.175 0.000 0.867 81 D CB 0.658 41.396 40.800 -0.103 0.000 1.170 81 D HN 0.637 nan 8.370 nan 0.000 0.474 82 G N 2.683 111.456 108.800 -0.045 0.000 2.552 82 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.228 82 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.228 82 G C -0.250 174.687 174.900 0.062 0.000 1.150 82 G CA -0.058 45.062 45.100 0.035 0.000 0.857 82 G HN 0.703 nan 8.290 nan 0.000 0.512 83 D N -0.169 120.313 120.400 0.137 0.000 4.844 83 D HA -0.113 4.527 4.640 -0.001 0.000 0.239 83 D C -0.038 176.379 176.300 0.195 0.000 1.115 83 D CA 0.941 55.023 54.000 0.137 0.000 1.241 83 D CB -0.848 39.986 40.800 0.056 0.000 0.748 83 D HN 0.511 nan 8.370 nan 0.000 0.368 84 W N 0.000 121.249 121.300 -0.085 0.000 2.388 84 W HA 0.000 4.660 4.660 0.000 0.000 0.303 84 W CA 0.000 57.286 57.345 -0.098 0.000 1.226 84 W CB 0.000 29.380 29.460 -0.133 0.000 1.126 84 W HN 0.000 nan 8.180 nan 0.000 0.535