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_B 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 -0.002 0.000 0.244 1 G C 0.000 174.936 174.900 0.060 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 2 L N 1.196 122.609 121.223 0.317 0.000 2.305 2 L HA 0.750 5.089 4.340 -0.002 0.000 0.281 2 L C -0.176 176.862 176.870 0.280 0.000 1.085 2 L CA -0.161 54.947 54.840 0.446 0.000 0.813 2 L CB 0.748 43.090 42.059 0.471 0.000 1.157 2 L HN 0.457 nan 8.230 nan 0.000 0.436 3 K N 5.930 126.467 120.400 0.229 0.000 2.468 3 K HA 0.504 4.823 4.320 -0.002 0.000 0.252 3 K C -1.531 175.248 176.600 0.299 0.000 0.932 3 K CA -0.723 55.590 56.287 0.043 0.000 0.794 3 K CB 2.044 34.123 32.500 -0.702 0.000 1.241 3 K HN 0.540 nan 8.250 nan 0.000 0.428 4 L N 2.087 123.534 121.223 0.374 0.000 2.275 4 L HA 0.278 4.617 4.340 -0.002 0.000 0.288 4 L C -0.298 176.899 176.870 0.545 0.000 1.046 4 L CA -0.655 54.434 54.840 0.415 0.000 0.805 4 L CB 0.961 43.286 42.059 0.443 0.000 1.193 4 L HN 0.579 nan 8.230 nan 0.000 0.426 5 D N 3.816 124.432 120.400 0.361 0.000 2.412 5 D HA 0.365 5.004 4.640 -0.002 0.000 0.224 5 D C -1.017 175.347 176.300 0.108 0.000 1.093 5 D CA -0.321 53.757 54.000 0.129 0.000 0.850 5 D CB 1.182 41.985 40.800 0.005 0.000 1.046 5 D HN 0.189 nan 8.370 nan 0.000 0.507 6 L N 4.231 125.524 121.223 0.117 0.000 2.272 6 L HA 0.597 4.936 4.340 -0.002 0.000 0.289 6 L C -0.358 176.622 176.870 0.182 0.000 1.032 6 L CA -0.126 54.766 54.840 0.086 0.000 0.810 6 L CB 1.482 43.359 42.059 -0.303 0.000 1.205 6 L HN 0.507 nan 8.230 nan 0.000 0.422 7 T N 1.292 115.982 114.554 0.228 0.000 2.876 7 T HA 0.757 5.106 4.350 -0.002 0.000 0.289 7 T C -1.062 173.695 174.700 0.094 0.000 1.014 7 T CA -0.608 61.490 62.100 -0.004 0.000 0.986 7 T CB 1.032 69.936 68.868 0.060 0.000 1.021 7 T HN 0.672 nan 8.240 nan 0.000 0.458 8 W N 1.782 122.721 121.300 -0.603 0.000 3.033 8 W HA 0.833 5.492 4.660 -0.001 0.000 0.336 8 W C -2.380 173.579 176.519 -0.934 0.000 1.173 8 W CA -1.777 55.140 57.345 -0.712 0.000 1.185 8 W CB 0.951 29.731 29.460 -1.133 0.000 1.425 8 W HN 0.540 nan 8.180 nan 0.000 0.536 9 F N 1.430 121.251 119.950 -0.214 0.000 2.577 9 F HA 0.253 4.778 4.527 -0.003 0.000 0.318 9 F C 0.429 176.173 175.800 -0.094 0.000 1.065 9 F CA -1.180 56.725 58.000 -0.158 0.000 0.929 9 F CB 1.343 40.327 39.000 -0.028 0.000 1.237 9 F HN 0.378 nan 8.300 nan 0.000 0.468 10 D N 1.897 122.367 120.400 0.116 0.000 2.458 10 D HA -0.041 4.598 4.640 -0.002 0.000 0.243 10 D C 0.818 177.169 176.300 0.084 0.000 1.146 10 D CA 0.364 54.412 54.000 0.080 0.000 0.877 10 D CB 1.041 41.883 40.800 0.070 0.000 1.176 10 D HN 0.677 nan 8.370 nan 0.000 0.461 11 K N 1.888 122.318 120.400 0.051 0.000 2.365 11 K HA -0.049 4.270 4.320 -0.002 0.000 0.199 11 K C 1.372 177.992 176.600 0.033 0.000 1.045 11 K CA 0.602 56.911 56.287 0.037 0.000 0.962 11 K CB 0.350 32.865 32.500 0.025 0.000 0.759 11 K HN 0.211 nan 8.250 nan 0.000 0.469 12 S N -0.708 115.014 115.700 0.037 0.000 2.433 12 S HA -0.072 4.397 4.470 -0.002 0.000 0.216 12 S C 1.868 176.488 174.600 0.035 0.000 1.031 12 S CA 1.111 59.330 58.200 0.030 0.000 0.931 12 S CB 0.029 63.246 63.200 0.028 0.000 0.875 12 S HN 0.572 nan 8.310 nan 0.000 0.553 13 T N -0.087 114.493 114.554 0.044 0.000 2.904 13 T HA 0.081 4.430 4.350 -0.002 0.000 0.267 13 T C 0.427 175.163 174.700 0.060 0.000 1.059 13 T CA 1.365 63.493 62.100 0.047 0.000 1.137 13 T CB -0.410 68.489 68.868 0.052 0.000 0.879 13 T HN 0.517 nan 8.240 nan 0.000 0.467 14 E N 0.371 120.619 120.200 0.080 0.000 3.898 14 E HA -0.115 4.234 4.350 -0.002 0.000 0.328 14 E C -1.141 175.573 176.600 0.190 0.000 0.770 14 E CA 0.577 57.038 56.400 0.101 0.000 1.267 14 E CB -1.633 28.092 29.700 0.042 0.000 1.646 14 E HN 0.628 nan 8.360 nan 0.000 0.420 15 D N 0.348 120.860 120.400 0.187 0.000 2.304 15 D HA 0.180 4.819 4.640 -0.002 0.000 0.247 15 D C 0.178 176.644 176.300 0.276 0.000 1.089 15 D CA -0.302 53.835 54.000 0.229 0.000 0.910 15 D CB 0.433 41.313 40.800 0.133 0.000 1.199 15 D HN -0.042 nan 8.370 nan 0.000 0.426 16 F N 1.415 121.430 119.950 0.109 0.000 2.607 16 F HA -0.015 4.511 4.527 -0.000 0.000 0.374 16 F C 1.151 176.728 175.800 -0.371 0.000 1.104 16 F CA 0.646 58.429 58.000 -0.361 0.000 1.296 16 F CB 0.613 39.408 39.000 -0.342 0.000 1.085 16 F HN 0.210 nan 8.300 nan 0.000 0.584 17 K N 3.321 122.906 120.400 -1.359 0.000 2.462 17 K HA 0.415 4.734 4.320 -0.002 0.000 0.201 17 K C 0.306 176.084 176.600 -1.371 0.000 1.268 17 K CA 0.230 55.968 56.287 -0.915 0.000 0.933 17 K CB 1.023 33.281 32.500 -0.404 0.000 1.162 17 K HN 0.819 nan 8.250 nan 0.000 0.527 18 G N 0.866 108.018 108.800 -2.747 0.000 2.368 18 G HA2 0.263 4.222 3.960 -0.002 0.000 0.293 18 G HA3 0.263 4.222 3.960 -0.002 0.000 0.293 18 G C -2.068 171.397 174.900 -2.391 0.000 1.467 18 G CA -0.522 43.266 45.100 -2.187 0.000 0.804 18 G HN -0.017 nan 8.290 nan 0.000 0.535 19 E N -0.553 118.964 120.200 -1.138 0.000 2.343 19 E HA 0.574 4.923 4.350 -0.002 0.000 0.278 19 E C -1.592 174.931 176.600 -0.129 0.000 0.910 19 E CA -0.634 55.424 56.400 -0.570 0.000 0.757 19 E CB 2.554 32.139 29.700 -0.192 0.000 1.218 19 E HN 0.519 nan 8.360 nan 0.000 0.435 20 E N 3.136 123.400 120.200 0.107 0.000 2.335 20 E HA 0.225 4.574 4.350 -0.002 0.000 0.280 20 E C -1.793 175.020 176.600 0.354 0.000 0.918 20 E CA -0.615 55.954 56.400 0.282 0.000 0.765 20 E CB 1.180 31.184 29.700 0.507 0.000 1.218 20 E HN 0.380 nan 8.360 nan 0.000 0.425 21 Y N 1.306 121.772 120.300 0.276 0.000 2.320 21 Y HA 0.257 4.806 4.550 -0.001 0.000 0.324 21 Y C 0.899 176.875 175.900 0.127 0.000 1.190 21 Y CA -0.341 57.880 58.100 0.202 0.000 1.215 21 Y CB 1.643 40.104 38.460 0.001 0.000 1.221 21 Y HN 0.556 nan 8.280 nan 0.000 0.486 22 S N 2.881 118.736 115.700 0.260 0.000 2.686 22 S HA 0.444 4.913 4.470 -0.002 0.000 0.270 22 S C -0.270 174.213 174.600 -0.195 0.000 1.194 22 S CA -0.982 57.118 58.200 -0.167 0.000 0.990 22 S CB 0.702 63.815 63.200 -0.144 0.000 1.029 22 S HN 0.606 nan 8.310 nan 0.000 0.560 23 K N -0.227 119.957 120.400 -0.361 0.000 2.132 23 K HA 0.217 4.536 4.320 -0.002 0.000 0.240 23 K C -0.480 175.808 176.600 -0.519 0.000 1.036 23 K CA -0.592 55.431 56.287 -0.441 0.000 0.888 23 K CB 0.067 32.264 32.500 -0.505 0.000 1.071 23 K HN 0.567 nan 8.250 nan 0.000 0.502 24 D N 0.377 120.498 120.400 -0.465 0.000 2.295 24 D HA 0.078 4.717 4.640 -0.002 0.000 0.248 24 D C -0.420 175.692 176.300 -0.312 0.000 1.154 24 D CA -0.382 53.403 54.000 -0.359 0.000 0.857 24 D CB 0.367 40.983 40.800 -0.306 0.000 1.117 24 D HN 0.499 nan 8.370 nan 0.000 0.468 25 F N 2.349 122.202 119.950 -0.161 0.000 2.797 25 F HA 0.195 4.720 4.527 -0.002 0.000 0.302 25 F C 2.007 177.763 175.800 -0.073 0.000 1.130 25 F CA 0.521 58.433 58.000 -0.147 0.000 1.387 25 F CB -0.009 38.870 39.000 -0.201 0.000 1.107 25 F HN 0.664 nan 8.300 nan 0.000 0.577 26 G N 0.626 109.500 108.800 0.124 0.000 2.556 26 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.283 26 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.283 26 G C 0.412 175.469 174.900 0.261 0.000 1.177 26 G CA 0.394 45.578 45.100 0.140 0.000 0.978 26 G HN 0.252 nan 8.290 nan 0.000 0.554 27 D N 1.512 122.047 120.400 0.224 0.000 2.388 27 D HA 0.204 4.843 4.640 -0.002 0.000 0.221 27 D C 0.191 176.503 176.300 0.021 0.000 1.133 27 D CA 0.210 54.382 54.000 0.287 0.000 0.831 27 D CB 0.286 41.257 40.800 0.285 0.000 0.962 27 D HN 0.347 nan 8.370 nan 0.000 0.502 28 D N 0.497 120.856 120.400 -0.068 0.000 2.374 28 D HA 0.146 4.785 4.640 -0.002 0.000 0.240 28 D C 1.192 177.167 176.300 -0.543 0.000 1.229 28 D CA -0.369 53.514 54.000 -0.195 0.000 0.895 28 D CB 0.626 41.405 40.800 -0.034 0.000 1.046 28 D HN 0.064 nan 8.370 nan 0.000 0.498 29 G N 2.137 110.389 108.800 -0.913 0.000 3.371 29 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.248 29 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.248 29 G C 1.381 175.883 174.900 -0.663 0.000 1.161 29 G CA 0.320 44.611 45.100 -1.348 0.000 0.796 29 G HN 0.476 nan 8.290 nan 0.000 0.539 30 S N 0.070 115.501 115.700 -0.448 0.000 2.383 30 S HA -0.173 4.296 4.470 -0.002 0.000 0.229 30 S C 2.235 176.647 174.600 -0.313 0.000 1.030 30 S CA 1.366 59.391 58.200 -0.291 0.000 1.002 30 S CB -0.463 62.629 63.200 -0.180 0.000 0.829 30 S HN 0.076 nan 8.310 nan 0.000 0.467 31 V N 2.231 121.877 119.914 -0.447 0.000 2.332 31 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 31 V C 2.681 178.539 176.094 -0.393 0.000 1.055 31 V CA 2.298 64.347 62.300 -0.418 0.000 1.038 31 V CB -0.845 30.564 31.823 -0.690 0.000 0.651 31 V HN 0.491 nan 8.190 nan 0.000 0.450 32 M N -0.778 118.541 119.600 -0.468 0.000 2.117 32 M HA -0.148 4.331 4.480 -0.002 0.000 0.262 32 M C 2.325 178.393 176.300 -0.386 0.000 1.065 32 M CA 1.589 56.586 55.300 -0.506 0.000 1.114 32 M CB -0.510 31.764 32.600 -0.544 0.000 1.361 32 M HN 0.281 nan 8.290 nan 0.000 0.408 33 E N 0.380 120.409 120.200 -0.285 0.000 2.118 33 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 33 E C 2.115 178.620 176.600 -0.158 0.000 0.992 33 E CA 1.840 58.130 56.400 -0.184 0.000 0.804 33 E CB -0.526 29.090 29.700 -0.140 0.000 0.741 33 E HN 0.578 nan 8.360 nan 0.000 0.458 34 S N 0.376 115.970 115.700 -0.177 0.000 2.453 34 S HA -0.028 4.441 4.470 -0.002 0.000 0.231 34 S C 2.066 176.580 174.600 -0.144 0.000 1.005 34 S CA 0.454 58.580 58.200 -0.124 0.000 0.949 34 S CB -0.352 62.788 63.200 -0.100 0.000 0.774 34 S HN 0.185 nan 8.310 nan 0.000 0.510 35 L N 0.763 121.813 121.223 -0.289 0.000 2.418 35 L HA 0.270 4.609 4.340 -0.002 0.000 0.218 35 L C 1.926 178.745 176.870 -0.086 0.000 1.125 35 L CA 0.523 55.098 54.840 -0.441 0.000 0.835 35 L CB -0.726 40.693 42.059 -1.066 0.000 0.953 35 L HN 0.625 nan 8.230 nan 0.000 0.454 36 G N 0.264 109.009 108.800 -0.092 0.000 2.131 36 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.223 36 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.223 36 G C -0.005 174.882 174.900 -0.022 0.000 0.990 36 G CA -0.091 45.012 45.100 0.005 0.000 0.671 36 G HN 0.095 nan 8.290 nan 0.000 0.521 37 V N 1.378 121.188 119.914 -0.172 0.000 2.293 37 V HA 0.382 4.501 4.120 -0.002 0.000 0.275 37 V C -1.791 174.152 176.094 -0.252 0.000 1.021 37 V CA -1.817 60.337 62.300 -0.243 0.000 0.815 37 V CB 1.562 33.049 31.823 -0.561 0.000 1.025 37 V HN 0.092 nan 8.190 nan 0.000 0.448 38 P HA -0.108 nan 4.420 nan 0.000 0.257 38 P C 0.555 177.803 177.300 -0.088 0.000 1.162 38 P CA 0.403 63.456 63.100 -0.079 0.000 0.762 38 P CB 0.226 31.901 31.700 -0.043 0.000 0.753 39 F N 6.459 126.271 119.950 -0.230 0.000 2.014 39 F HA -0.284 4.243 4.527 -0.002 0.000 0.299 39 F C 1.842 177.528 175.800 -0.189 0.000 1.224 39 F CA 1.845 59.701 58.000 -0.241 0.000 1.200 39 F CB -0.931 37.953 39.000 -0.193 0.000 0.948 39 F HN 0.201 nan 8.300 nan 0.000 0.520 40 K N -0.173 119.781 120.400 -0.744 0.000 2.074 40 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 40 K C 1.447 177.832 176.600 -0.359 0.000 1.048 40 K CA 1.775 57.590 56.287 -0.786 0.000 0.926 40 K CB -0.535 31.611 32.500 -0.591 0.000 0.713 40 K HN 0.429 nan 8.250 nan 0.000 0.444 41 D N 0.389 120.665 120.400 -0.206 0.000 2.358 41 D HA -0.036 4.603 4.640 -0.002 0.000 0.241 41 D C 0.154 176.433 176.300 -0.035 0.000 1.094 41 D CA 0.757 54.698 54.000 -0.099 0.000 0.907 41 D CB 0.027 40.792 40.800 -0.059 0.000 0.893 41 D HN 0.263 nan 8.370 nan 0.000 0.528 42 N N -1.014 117.658 118.700 -0.048 0.000 1.986 42 N HA 0.003 4.742 4.740 -0.002 0.000 0.227 42 N C -0.069 175.532 175.510 0.152 0.000 1.387 42 N CA -0.092 52.998 53.050 0.067 0.000 0.810 42 N CB 1.553 40.031 38.487 -0.016 0.000 1.140 42 N HN -0.054 nan 8.380 nan 0.000 0.504 43 V N -0.771 119.188 119.914 0.075 0.000 3.003 43 V HA 0.370 4.489 4.120 -0.002 0.000 0.305 43 V C 0.477 176.708 176.094 0.229 0.000 1.078 43 V CA -0.831 61.596 62.300 0.211 0.000 1.083 43 V CB 0.685 32.581 31.823 0.122 0.000 1.039 43 V HN 0.325 nan 8.190 nan 0.000 0.481 44 N N 1.676 120.559 118.700 0.305 0.000 2.725 44 N HA -0.195 4.544 4.740 -0.002 0.000 0.251 44 N C -0.115 175.519 175.510 0.207 0.000 1.031 44 N CA 1.160 54.354 53.050 0.241 0.000 0.720 44 N CB -1.391 37.204 38.487 0.180 0.000 0.930 44 N HN 0.956 nan 8.380 nan 0.000 0.543 45 N N -0.759 118.106 118.700 0.275 0.000 3.124 45 N HA 0.586 5.325 4.740 -0.002 0.000 0.350 45 N C 1.085 176.719 175.510 0.207 0.000 1.411 45 N CA 0.257 53.443 53.050 0.227 0.000 0.729 45 N CB 0.549 39.211 38.487 0.292 0.000 1.379 45 N HN 0.160 nan 8.380 nan 0.000 0.599 46 G N -0.205 108.664 108.800 0.114 0.000 2.514 46 G HA2 0.313 4.271 3.960 -0.002 0.000 0.245 46 G HA3 0.313 4.271 3.960 -0.002 0.000 0.245 46 G C -0.033 174.933 174.900 0.109 0.000 1.488 46 G CA 0.069 45.193 45.100 0.041 0.000 1.063 46 G HN 0.731 nan 8.290 nan 0.000 0.557 47 C N -2.592 116.724 119.300 0.026 0.000 2.562 47 C HA 0.888 5.347 4.460 -0.002 0.000 0.332 47 C C -0.799 174.279 174.990 0.147 0.000 1.201 47 C CA -1.605 57.540 59.018 0.212 0.000 1.803 47 C CB 0.531 28.381 27.740 0.184 0.000 2.328 47 C HN 0.319 nan 8.230 nan 0.000 0.500 48 F N 0.238 120.382 119.950 0.323 0.000 2.507 48 F HA 0.463 4.989 4.527 -0.002 0.000 0.327 48 F C 0.485 176.514 175.800 0.381 0.000 1.068 48 F CA -0.564 57.669 58.000 0.388 0.000 0.965 48 F CB 0.808 40.150 39.000 0.571 0.000 1.192 48 F HN 0.533 nan 8.300 nan 0.000 0.476 49 D N 1.405 122.037 120.400 0.388 0.000 2.308 49 D HA 0.247 4.886 4.640 -0.002 0.000 0.251 49 D C -0.422 175.891 176.300 0.022 0.000 1.127 49 D CA -0.037 54.033 54.000 0.117 0.000 0.876 49 D CB 1.880 42.683 40.800 0.004 0.000 1.176 49 D HN 0.077 nan 8.370 nan 0.000 0.446 50 V N 4.129 124.066 119.914 0.038 0.000 2.455 50 V HA 0.175 4.294 4.120 -0.002 0.000 0.273 50 V C 0.813 176.825 176.094 -0.137 0.000 1.045 50 V CA -0.525 61.813 62.300 0.064 0.000 0.976 50 V CB 0.266 32.194 31.823 0.176 0.000 0.993 50 V HN 0.333 nan 8.190 nan 0.000 0.475 51 I N 2.592 122.937 120.570 -0.376 0.000 2.783 51 I HA 0.676 4.845 4.170 -0.002 0.000 0.312 51 I C 1.508 177.530 176.117 -0.158 0.000 0.988 51 I CA -0.573 60.538 61.300 -0.316 0.000 1.182 51 I CB 1.422 39.131 38.000 -0.486 0.000 1.368 51 I HN 0.522 nan 8.210 nan 0.000 0.511 52 A N 2.280 125.038 122.820 -0.103 0.000 1.917 52 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 52 A C 1.929 179.516 177.584 0.006 0.000 1.182 52 A CA 2.029 54.039 52.037 -0.045 0.000 0.633 52 A CB -0.938 18.038 19.000 -0.040 0.000 0.819 52 A HN 0.922 nan 8.150 nan 0.000 0.448 53 E N -1.217 118.987 120.200 0.006 0.000 2.209 53 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 53 E C 1.471 178.236 176.600 0.276 0.000 0.993 53 E CA 1.215 57.677 56.400 0.102 0.000 0.819 53 E CB -0.215 29.542 29.700 0.095 0.000 0.745 53 E HN 0.863 nan 8.360 nan 0.000 0.477 54 W N -0.392 120.910 121.300 0.003 0.000 2.658 54 W HA 0.086 4.745 4.660 -0.002 0.000 0.263 54 W C 1.813 178.328 176.519 -0.007 0.000 1.274 54 W CA -0.123 57.232 57.345 0.016 0.000 1.343 54 W CB -0.854 28.629 29.460 0.038 0.000 1.106 54 W HN -0.075 nan 8.180 nan 0.000 0.615 55 V N 2.835 122.847 119.914 0.164 0.000 2.231 55 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 55 V C 0.130 176.236 176.094 0.020 0.000 1.054 55 V CA 2.553 64.867 62.300 0.024 0.000 1.015 55 V CB -2.220 29.567 31.823 -0.059 0.000 0.638 55 V HN -0.045 nan 8.190 nan 0.000 0.444 56 P HA -0.091 nan 4.420 nan 0.000 0.226 56 P C 1.691 178.998 177.300 0.012 0.000 1.153 56 P CA 1.305 64.406 63.100 0.002 0.000 0.777 56 P CB -0.006 31.696 31.700 0.003 0.000 0.794 57 L N -1.547 119.711 121.223 0.059 0.000 2.341 57 L HA 0.035 4.374 4.340 -0.002 0.000 0.214 57 L C 2.515 179.471 176.870 0.144 0.000 1.115 57 L CA 0.770 55.652 54.840 0.071 0.000 0.820 57 L CB -0.479 41.604 42.059 0.041 0.000 0.944 57 L HN -0.066 nan 8.230 nan 0.000 0.452 58 L N -1.342 119.979 121.223 0.162 0.000 2.357 58 L HA 0.002 4.341 4.340 -0.002 0.000 0.211 58 L C 2.435 179.475 176.870 0.282 0.000 1.075 58 L CA 0.088 55.130 54.840 0.337 0.000 0.830 58 L CB -0.228 42.024 42.059 0.322 0.000 0.996 58 L HN 0.127 nan 8.230 nan 0.000 0.467 59 Q N 1.396 121.249 119.800 0.089 0.000 2.133 59 Q HA -0.182 4.157 4.340 -0.002 0.000 0.208 59 Q C -0.770 175.171 176.000 -0.098 0.000 0.991 59 Q CA 2.157 57.973 55.803 0.021 0.000 0.867 59 Q CB -1.239 27.463 28.738 -0.060 0.000 0.911 59 Q HN 0.274 nan 8.270 nan 0.000 0.417 60 P HA -0.145 nan 4.420 nan 0.000 0.225 60 P C -0.078 176.845 177.300 -0.630 0.000 1.148 60 P CA 1.191 63.964 63.100 -0.545 0.000 0.779 60 P CB -0.135 31.128 31.700 -0.728 0.000 0.780 61 Y N -1.911 118.363 120.300 -0.043 0.000 2.485 61 Y HA 0.349 4.898 4.550 -0.001 0.000 0.260 61 Y C 0.583 176.118 175.900 -0.609 0.000 1.173 61 Y CA -0.591 57.331 58.100 -0.296 0.000 1.252 61 Y CB -0.269 38.012 38.460 -0.299 0.000 1.123 61 Y HN -0.226 nan 8.280 nan 0.000 0.524 62 F N -0.371 119.637 119.950 0.096 0.000 2.565 62 F HA 0.396 4.922 4.527 -0.002 0.000 0.313 62 F C 0.851 176.675 175.800 0.040 0.000 1.091 62 F CA -1.220 56.839 58.000 0.098 0.000 0.915 62 F CB 1.372 40.437 39.000 0.107 0.000 1.208 62 F HN -0.237 nan 8.300 nan 0.000 0.453 63 N N -0.356 118.491 118.700 0.243 0.000 2.300 63 N HA -0.133 4.606 4.740 -0.002 0.000 0.179 63 N C 0.538 176.123 175.510 0.126 0.000 1.016 63 N CA 0.576 53.711 53.050 0.141 0.000 0.876 63 N CB -0.219 38.348 38.487 0.135 0.000 0.979 63 N HN 0.574 nan 8.380 nan 0.000 0.432 64 H N 1.743 120.856 119.070 0.071 0.000 2.848 64 H HA 0.013 4.568 4.556 -0.001 0.000 0.341 64 H C -0.261 174.979 175.328 -0.147 0.000 1.060 64 H CA -0.001 55.999 56.048 -0.080 0.000 1.444 64 H CB 0.732 30.317 29.762 -0.295 0.000 1.446 64 H HN -0.052 nan 8.280 nan 0.000 0.583 65 Q N 5.706 125.067 119.800 -0.731 0.000 2.369 65 Q HA 0.210 4.549 4.340 -0.002 0.000 0.247 65 Q C -0.396 175.118 176.000 -0.810 0.000 1.083 65 Q CA -0.313 55.152 55.803 -0.563 0.000 0.905 65 Q CB -0.427 28.097 28.738 -0.357 0.000 1.305 65 Q HN 0.546 nan 8.270 nan 0.000 0.465 66 I N 3.408 123.650 120.570 -0.548 0.000 2.662 66 I HA 0.016 4.185 4.170 -0.002 0.000 0.285 66 I C 0.068 175.978 176.117 -0.345 0.000 1.161 66 I CA 0.454 61.437 61.300 -0.529 0.000 1.415 66 I CB 0.279 37.941 38.000 -0.563 0.000 1.385 66 I HN 0.565 nan 8.210 nan 0.000 0.552 67 D N 7.256 127.567 120.400 -0.148 0.000 2.389 67 D HA 0.235 4.874 4.640 -0.002 0.000 0.256 67 D C 0.735 177.133 176.300 0.164 0.000 1.239 67 D CA -0.567 53.418 54.000 -0.024 0.000 0.925 67 D CB 0.925 41.710 40.800 -0.026 0.000 1.145 67 D HN 0.494 nan 8.370 nan 0.000 0.542 68 I N 0.052 120.673 120.570 0.085 0.000 2.546 68 I HA -0.055 4.114 4.170 -0.002 0.000 0.255 68 I C 1.304 177.474 176.117 0.090 0.000 1.163 68 I CA 0.357 61.748 61.300 0.153 0.000 1.457 68 I CB -0.124 37.904 38.000 0.047 0.000 1.092 68 I HN 0.046 nan 8.210 nan 0.000 0.434 69 S N 0.561 116.288 115.700 0.045 0.000 2.507 69 S HA -0.141 4.328 4.470 -0.002 0.000 0.235 69 S C 1.271 175.892 174.600 0.034 0.000 0.988 69 S CA 1.658 59.874 58.200 0.026 0.000 0.944 69 S CB -0.291 62.914 63.200 0.009 0.000 0.762 69 S HN 0.608 nan 8.310 nan 0.000 0.526 70 D N 0.006 120.438 120.400 0.053 0.000 2.482 70 D HA 0.166 4.805 4.640 -0.002 0.000 0.251 70 D C 0.048 176.376 176.300 0.047 0.000 1.073 70 D CA 0.243 54.271 54.000 0.047 0.000 0.892 70 D CB 0.470 41.296 40.800 0.044 0.000 1.202 70 D HN 0.139 nan 8.370 nan 0.000 0.496 71 N N 0.196 118.930 118.700 0.057 0.000 2.405 71 N HA 0.240 4.979 4.740 -0.002 0.000 0.285 71 N C -1.268 174.189 175.510 -0.089 0.000 1.262 71 N CA -0.534 52.483 53.050 -0.056 0.000 0.773 71 N CB 1.854 40.193 38.487 -0.246 0.000 1.490 71 N HN -0.019 nan 8.380 nan 0.000 0.486 72 E N 0.573 120.676 120.200 -0.162 0.000 2.158 72 E HA 0.344 4.693 4.350 -0.002 0.000 0.271 72 E C -1.277 175.143 176.600 -0.300 0.000 0.911 72 E CA -0.395 55.918 56.400 -0.144 0.000 0.767 72 E CB 0.765 30.398 29.700 -0.111 0.000 1.120 72 E HN 0.377 nan 8.360 nan 0.000 0.405 73 Y N 2.783 122.974 120.300 -0.183 0.000 2.446 73 Y HA 0.494 5.042 4.550 -0.003 0.000 0.338 73 Y C -0.615 175.070 175.900 -0.359 0.000 1.055 73 Y CA -0.681 57.348 58.100 -0.119 0.000 1.101 73 Y CB 1.168 39.606 38.460 -0.036 0.000 1.221 73 Y HN 0.403 nan 8.280 nan 0.000 0.460 74 F N 0.682 120.833 119.950 0.336 0.000 2.563 74 F HA 0.756 5.282 4.527 -0.000 0.000 0.316 74 F C -0.797 175.137 175.800 0.222 0.000 1.076 74 F CA -1.203 56.955 58.000 0.263 0.000 0.921 74 F CB 1.890 41.026 39.000 0.226 0.000 1.209 74 F HN 0.063 nan 8.300 nan 0.000 0.462 75 V N 1.152 121.298 119.914 0.386 0.000 2.841 75 V HA 0.654 4.773 4.120 -0.002 0.000 0.310 75 V C -0.814 175.277 176.094 -0.005 0.000 1.090 75 V CA -0.776 61.603 62.300 0.131 0.000 0.930 75 V CB 2.051 33.878 31.823 0.008 0.000 1.014 75 V HN 0.743 nan 8.190 nan 0.000 0.425 76 S N 2.570 118.205 115.700 -0.109 0.000 2.513 76 S HA 0.797 5.266 4.470 -0.002 0.000 0.299 76 S C -1.328 173.145 174.600 -0.212 0.000 1.087 76 S CA -0.396 57.766 58.200 -0.063 0.000 1.012 76 S CB 0.894 64.181 63.200 0.146 0.000 1.044 76 S HN 0.410 nan 8.310 nan 0.000 0.485 77 F N 3.055 123.198 119.950 0.323 0.000 2.303 77 F HA 0.374 4.900 4.527 -0.002 0.000 0.368 77 F C 0.107 176.115 175.800 0.346 0.000 1.105 77 F CA -0.993 57.175 58.000 0.280 0.000 1.153 77 F CB 0.699 39.805 39.000 0.177 0.000 1.362 77 F HN 0.350 nan 8.300 nan 0.000 0.511 78 D N 2.348 123.063 120.400 0.526 0.000 2.198 78 D HA 0.149 4.788 4.640 -0.002 0.000 0.245 78 D C -1.080 175.590 176.300 0.616 0.000 1.079 78 D CA -0.106 54.227 54.000 0.553 0.000 0.854 78 D CB 1.611 42.823 40.800 0.687 0.000 1.148 78 D HN 0.460 nan 8.370 nan 0.000 0.456 79 Y N 1.947 122.464 120.300 0.362 0.000 2.338 79 Y HA 0.377 4.925 4.550 -0.002 0.000 0.333 79 Y C -0.502 175.479 175.900 0.134 0.000 0.968 79 Y CA -0.769 57.519 58.100 0.313 0.000 1.123 79 Y CB 1.212 39.810 38.460 0.230 0.000 1.165 79 Y HN 0.320 nan 8.280 nan 0.000 0.452 80 R N 3.300 123.549 120.500 -0.417 0.000 2.855 80 R HA 0.404 4.743 4.340 -0.002 0.000 0.266 80 R C -1.041 174.928 176.300 -0.551 0.000 1.034 80 R CA -0.730 55.059 56.100 -0.518 0.000 0.944 80 R CB 1.490 31.210 30.300 -0.967 0.000 1.219 80 R HN 0.755 nan 8.270 nan 0.000 0.474 81 D N -0.138 120.067 120.400 -0.324 0.000 2.346 81 D HA 0.142 4.781 4.640 -0.002 0.000 0.236 81 D C 0.309 176.535 176.300 -0.123 0.000 1.259 81 D CA 1.133 55.026 54.000 -0.177 0.000 0.898 81 D CB 0.371 41.117 40.800 -0.090 0.000 1.178 81 D HN 0.599 nan 8.370 nan 0.000 0.457 82 G N -0.326 108.458 108.800 -0.026 0.000 2.699 82 G HA2 0.124 4.083 3.960 -0.002 0.000 0.246 82 G HA3 0.124 4.083 3.960 -0.002 0.000 0.246 82 G C 0.158 175.101 174.900 0.073 0.000 1.219 82 G CA -0.236 44.892 45.100 0.047 0.000 0.866 82 G HN 0.699 nan 8.290 nan 0.000 0.572 83 D N -1.424 119.035 120.400 0.099 0.000 3.006 83 D HA -0.183 4.456 4.640 -0.002 0.000 0.208 83 D C 0.622 177.026 176.300 0.174 0.000 1.116 83 D CA 1.624 55.679 54.000 0.090 0.000 0.998 83 D CB -1.318 39.509 40.800 0.045 0.000 1.124 83 D HN 0.571 nan 8.370 nan 0.000 0.413 84 W N 0.000 121.243 121.300 -0.094 0.000 2.388 84 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 84 W CA 0.000 57.286 57.345 -0.098 0.000 1.226 84 W CB 0.000 29.378 29.460 -0.136 0.000 1.126 84 W HN 0.000 nan 8.180 nan 0.000 0.535