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 1wk2_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERPKLGLIVR EPYASLIVDG RKVWEIRRRK TRHRGPLGIV SGGRLIGQAD DATA SEQUENCE LVGVXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXPLYAWV LENAFRYEKP DATA SEQUENCE LHVPXXXXXX XFVDLSEVR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.690 176.600 0.149 0.000 1.382 2 E CA 0.000 56.472 56.400 0.121 0.000 0.976 2 E CB 0.000 29.753 29.700 0.088 0.000 0.812 3 R N 1.823 122.400 120.500 0.129 0.000 2.594 3 R HA 0.439 4.779 4.340 -0.002 0.000 0.272 3 R C -1.889 174.481 176.300 0.117 0.000 1.074 3 R CA -1.262 54.917 56.100 0.132 0.000 1.105 3 R CB 0.137 30.487 30.300 0.084 0.000 1.008 3 R HN 0.300 nan 8.270 nan 0.000 0.472 4 P HA 0.232 nan 4.420 nan 0.000 0.284 4 P C -0.778 176.583 177.300 0.101 0.000 1.258 4 P CA -0.418 62.754 63.100 0.120 0.000 0.824 4 P CB 1.268 33.039 31.700 0.118 0.000 1.038 5 K N 1.145 121.606 120.400 0.102 0.000 2.361 5 K HA 0.292 4.611 4.320 -0.002 0.000 0.194 5 K C 0.546 177.205 176.600 0.098 0.000 1.032 5 K CA 0.324 56.668 56.287 0.095 0.000 1.048 5 K CB 0.149 32.706 32.500 0.094 0.000 0.842 5 K HN 0.476 nan 8.250 nan 0.000 0.526 6 L N -0.208 121.057 121.223 0.071 0.000 2.381 6 L HA 0.587 4.926 4.340 -0.002 0.000 0.268 6 L C 0.126 176.999 176.870 0.006 0.000 0.997 6 L CA -1.077 53.783 54.840 0.033 0.000 0.818 6 L CB 2.276 44.305 42.059 -0.049 0.000 1.310 6 L HN -0.091 nan 8.230 nan 0.000 0.416 7 G N 1.522 110.332 108.800 0.017 0.000 2.519 7 G HA2 0.675 4.635 3.960 -0.002 0.000 0.307 7 G HA3 0.675 4.635 3.960 -0.002 0.000 0.307 7 G C -2.024 172.887 174.900 0.018 0.000 1.266 7 G CA -0.536 44.577 45.100 0.021 0.000 0.970 7 G HN 0.354 nan 8.290 nan 0.000 0.481 8 L N 1.476 122.714 121.223 0.025 0.000 2.313 8 L HA 0.641 4.980 4.340 -0.002 0.000 0.283 8 L C -0.579 176.292 176.870 0.003 0.000 1.013 8 L CA -0.762 54.093 54.840 0.026 0.000 0.816 8 L CB 1.354 43.444 42.059 0.053 0.000 1.236 8 L HN 0.372 nan 8.230 nan 0.000 0.419 9 I N 5.760 126.327 120.570 -0.006 0.000 2.533 9 I HA 0.308 4.477 4.170 -0.002 0.000 0.284 9 I C -0.307 175.797 176.117 -0.022 0.000 1.109 9 I CA 0.422 61.717 61.300 -0.009 0.000 1.412 9 I CB 0.940 38.935 38.000 -0.008 0.000 1.396 9 I HN 0.278 nan 8.210 nan 0.000 0.543 10 V N 6.647 126.557 119.914 -0.006 0.000 2.686 10 V HA 0.491 4.610 4.120 -0.002 0.000 0.306 10 V C -0.030 176.090 176.094 0.042 0.000 1.065 10 V CA -1.086 61.220 62.300 0.010 0.000 0.894 10 V CB 1.770 33.603 31.823 0.017 0.000 1.004 10 V HN 0.602 nan 8.190 nan 0.000 0.424 11 R N 2.307 122.856 120.500 0.083 0.000 2.560 11 R HA 0.479 4.818 4.340 -0.002 0.000 0.270 11 R C -0.325 176.030 176.300 0.092 0.000 1.074 11 R CA -0.695 55.458 56.100 0.088 0.000 1.140 11 R CB 1.081 31.446 30.300 0.108 0.000 1.073 11 R HN 0.597 nan 8.270 nan 0.000 0.527 12 E N 2.574 122.770 120.200 -0.007 0.000 2.374 12 E HA 0.077 4.426 4.350 -0.002 0.000 0.260 12 E C -1.307 175.135 176.600 -0.264 0.000 1.101 12 E CA -1.650 54.681 56.400 -0.115 0.000 0.907 12 E CB 0.639 30.284 29.700 -0.091 0.000 1.014 12 E HN 0.424 nan 8.360 nan 0.000 0.427 13 P HA -0.068 nan 4.420 nan 0.000 0.236 13 P C 0.720 177.771 177.300 -0.416 0.000 1.177 13 P CA 0.780 63.617 63.100 -0.439 0.000 0.773 13 P CB 0.124 31.570 31.700 -0.424 0.000 0.878 14 Y N 1.887 122.175 120.300 -0.021 0.000 2.081 14 Y HA -0.207 4.342 4.550 -0.002 0.000 0.280 14 Y C 2.929 178.814 175.900 -0.025 0.000 1.163 14 Y CA 1.214 59.301 58.100 -0.021 0.000 1.135 14 Y CB -2.003 36.441 38.460 -0.027 0.000 0.970 14 Y HN -0.020 nan 8.280 nan 0.000 0.498 15 A N -0.134 122.733 122.820 0.078 0.000 1.869 15 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 15 A C 2.514 180.090 177.584 -0.012 0.000 1.203 15 A CA 2.636 54.687 52.037 0.023 0.000 0.638 15 A CB -1.350 17.651 19.000 0.001 0.000 0.831 15 A HN 0.444 nan 8.150 nan 0.000 0.450 16 S N -0.228 115.450 115.700 -0.037 0.000 2.359 16 S HA -0.136 4.333 4.470 -0.002 0.000 0.224 16 S C 1.841 176.424 174.600 -0.029 0.000 1.035 16 S CA 1.604 59.778 58.200 -0.043 0.000 1.018 16 S CB -0.559 62.606 63.200 -0.057 0.000 0.876 16 S HN 0.485 nan 8.310 nan 0.000 0.448 17 L N 0.735 121.943 121.223 -0.025 0.000 2.127 17 L HA -0.143 4.196 4.340 -0.002 0.000 0.211 17 L C 2.170 179.056 176.870 0.026 0.000 1.089 17 L CA 1.065 55.907 54.840 0.002 0.000 0.757 17 L CB -0.604 41.467 42.059 0.019 0.000 0.899 17 L HN 0.314 nan 8.230 nan 0.000 0.434 18 I N -0.291 120.299 120.570 0.034 0.000 2.133 18 I HA -0.225 3.944 4.170 -0.002 0.000 0.238 18 I C 2.419 178.534 176.117 -0.003 0.000 1.074 18 I CA 1.447 62.766 61.300 0.032 0.000 1.342 18 I CB -0.279 37.742 38.000 0.035 0.000 1.053 18 I HN 0.150 nan 8.210 nan 0.000 0.404 19 V N -2.079 117.810 119.914 -0.042 0.000 3.078 19 V HA -0.156 3.963 4.120 -0.002 0.000 0.265 19 V C 1.117 177.195 176.094 -0.027 0.000 1.122 19 V CA 1.681 63.930 62.300 -0.084 0.000 1.141 19 V CB -0.765 30.968 31.823 -0.151 0.000 0.735 19 V HN 0.347 nan 8.190 nan 0.000 0.498 20 D N 0.847 121.244 120.400 -0.005 0.000 2.340 20 D HA 0.264 4.903 4.640 -0.002 0.000 0.217 20 D C 1.805 178.121 176.300 0.028 0.000 1.081 20 D CA 0.928 54.937 54.000 0.015 0.000 0.842 20 D CB 0.576 41.379 40.800 0.005 0.000 0.934 20 D HN 0.729 nan 8.370 nan 0.000 0.511 21 G N 1.788 110.607 108.800 0.032 0.000 2.143 21 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.248 21 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.248 21 G C 1.178 176.099 174.900 0.035 0.000 0.991 21 G CA 0.163 45.288 45.100 0.042 0.000 0.689 21 G HN 0.349 nan 8.290 nan 0.000 0.522 22 R N -0.296 120.221 120.500 0.029 0.000 2.223 22 R HA 0.161 4.500 4.340 -0.002 0.000 0.198 22 R C 1.158 177.477 176.300 0.033 0.000 0.984 22 R CA 0.889 57.002 56.100 0.023 0.000 1.018 22 R CB 0.356 30.664 30.300 0.013 0.000 0.945 22 R HN 0.356 nan 8.270 nan 0.000 0.479 23 K N 1.390 121.823 120.400 0.054 0.000 2.450 23 K HA 0.144 4.463 4.320 -0.002 0.000 0.257 23 K C 0.492 177.158 176.600 0.109 0.000 0.953 23 K CA -0.260 56.076 56.287 0.082 0.000 0.844 23 K CB 1.899 34.466 32.500 0.113 0.000 1.103 23 K HN -0.075 nan 8.250 nan 0.000 0.429 24 V N 0.682 120.672 119.914 0.128 0.000 3.643 24 V HA 0.412 4.531 4.120 -0.002 0.000 0.280 24 V C -0.603 175.766 176.094 0.458 0.000 1.351 24 V CA -0.355 62.076 62.300 0.217 0.000 1.073 24 V CB -0.201 31.720 31.823 0.164 0.000 0.863 24 V HN 0.610 nan 8.190 nan 0.000 0.436 25 W N 1.913 123.246 121.300 0.056 0.000 2.463 25 W HA 0.701 5.360 4.660 -0.002 0.000 0.316 25 W C -0.338 176.199 176.519 0.029 0.000 1.004 25 W CA -1.460 55.923 57.345 0.064 0.000 1.309 25 W CB 1.360 30.852 29.460 0.054 0.000 1.288 25 W HN 0.137 nan 8.180 nan 0.000 0.423 26 E N 3.288 123.595 120.200 0.179 0.000 2.200 26 E HA 0.356 4.705 4.350 -0.002 0.000 0.283 26 E C -0.493 176.032 176.600 -0.125 0.000 1.015 26 E CA -0.248 56.148 56.400 -0.007 0.000 0.819 26 E CB 0.612 30.272 29.700 -0.068 0.000 1.081 26 E HN 0.160 nan 8.360 nan 0.000 0.397 27 I N 5.391 125.866 120.570 -0.159 0.000 2.395 27 I HA 0.386 4.555 4.170 -0.002 0.000 0.289 27 I C 0.381 176.317 176.117 -0.302 0.000 1.023 27 I CA -0.318 60.884 61.300 -0.163 0.000 1.350 27 I CB 0.372 38.309 38.000 -0.105 0.000 1.409 27 I HN 0.535 nan 8.210 nan 0.000 0.507 28 R N 4.981 125.329 120.500 -0.255 0.000 2.774 28 R HA 0.414 4.753 4.340 -0.002 0.000 0.272 28 R C 0.447 176.773 176.300 0.043 0.000 1.000 28 R CA -0.812 55.140 56.100 -0.248 0.000 0.906 28 R CB 1.706 31.632 30.300 -0.624 0.000 1.227 28 R HN 0.493 nan 8.270 nan 0.000 0.468 29 R N 0.474 121.009 120.500 0.059 0.000 2.297 29 R HA 0.186 4.525 4.340 -0.002 0.000 0.197 29 R C 0.243 176.755 176.300 0.352 0.000 0.943 29 R CA 0.497 56.667 56.100 0.116 0.000 1.038 29 R CB 0.331 30.653 30.300 0.037 0.000 0.957 29 R HN 0.115 nan 8.270 nan 0.000 0.484 30 R N 0.516 121.284 120.500 0.447 0.000 2.771 30 R HA 0.373 4.712 4.340 -0.002 0.000 0.274 30 R C -0.406 176.058 176.300 0.274 0.000 0.987 30 R CA -0.790 55.546 56.100 0.393 0.000 0.908 30 R CB 1.520 31.963 30.300 0.237 0.000 1.213 30 R HN -0.084 nan 8.270 nan 0.000 0.468 31 K N 0.291 120.546 120.400 -0.243 0.000 2.362 31 K HA 0.453 4.772 4.320 -0.002 0.000 0.245 31 K C 0.059 176.507 176.600 -0.252 0.000 1.040 31 K CA -0.312 55.738 56.287 -0.395 0.000 0.961 31 K CB 0.842 32.962 32.500 -0.634 0.000 1.252 31 K HN 0.524 nan 8.250 nan 0.000 0.503 32 T N -0.758 113.507 114.554 -0.480 0.000 2.886 32 T HA 0.247 4.596 4.350 -0.002 0.000 0.330 32 T C -0.905 173.549 174.700 -0.409 0.000 1.488 32 T CA -0.678 61.161 62.100 -0.435 0.000 1.054 32 T CB 1.422 69.866 68.868 -0.706 0.000 1.348 32 T HN 0.581 nan 8.240 nan 0.000 0.489 33 R N 1.035 121.382 120.500 -0.255 0.000 2.507 33 R HA 0.215 4.554 4.340 -0.002 0.000 0.298 33 R C -0.037 176.157 176.300 -0.177 0.000 0.999 33 R CA -0.323 55.651 56.100 -0.210 0.000 1.082 33 R CB -0.200 30.011 30.300 -0.148 0.000 1.246 33 R HN 0.663 nan 8.270 nan 0.000 0.553 34 H N 0.561 119.469 119.070 -0.270 0.000 2.764 34 H HA 0.201 4.756 4.556 -0.001 0.000 0.341 34 H C -0.671 174.546 175.328 -0.186 0.000 1.072 34 H CA 0.290 56.220 56.048 -0.197 0.000 1.444 34 H CB 0.482 30.132 29.762 -0.187 0.000 1.458 34 H HN -0.150 nan 8.280 nan 0.000 0.572 35 R N 3.226 123.234 120.500 -0.821 0.000 2.628 35 R HA 0.541 4.880 4.340 -0.002 0.000 0.288 35 R C -0.124 175.827 176.300 -0.581 0.000 0.980 35 R CA -0.139 55.629 56.100 -0.554 0.000 0.891 35 R CB 1.573 31.699 30.300 -0.291 0.000 1.188 35 R HN 1.113 nan 8.270 nan 0.000 0.450 36 G N 2.885 111.500 108.800 -0.309 0.000 2.526 36 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.250 36 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.250 36 G C -2.863 172.044 174.900 0.011 0.000 1.289 36 G CA -1.276 43.743 45.100 -0.135 0.000 0.947 36 G HN 0.379 nan 8.290 nan 0.000 0.517 37 P HA 0.343 nan 4.420 nan 0.000 0.259 37 P C -0.336 177.106 177.300 0.236 0.000 1.163 37 P CA 0.393 63.576 63.100 0.138 0.000 0.760 37 P CB 0.498 32.273 31.700 0.125 0.000 0.762 38 L N 4.367 125.688 121.223 0.164 0.000 2.457 38 L HA 0.578 4.917 4.340 -0.002 0.000 0.266 38 L C 0.239 177.138 176.870 0.048 0.000 0.979 38 L CA -0.251 54.670 54.840 0.134 0.000 0.857 38 L CB 1.169 43.334 42.059 0.177 0.000 1.213 38 L HN 0.411 nan 8.230 nan 0.000 0.418 39 G N 5.187 114.014 108.800 0.044 0.000 2.491 39 G HA2 0.392 4.351 3.960 -0.002 0.000 0.242 39 G HA3 0.392 4.351 3.960 -0.002 0.000 0.242 39 G C -0.335 174.564 174.900 -0.001 0.000 1.266 39 G CA -0.439 44.677 45.100 0.028 0.000 0.844 39 G HN 0.480 nan 8.290 nan 0.000 0.571 40 I N 2.203 122.745 120.570 -0.047 0.000 2.328 40 I HA 0.205 4.374 4.170 -0.002 0.000 0.287 40 I C -0.141 175.962 176.117 -0.022 0.000 1.012 40 I CA -0.597 60.677 61.300 -0.043 0.000 1.195 40 I CB 1.054 39.001 38.000 -0.088 0.000 1.350 40 I HN -0.002 nan 8.210 nan 0.000 0.464 41 V N 5.388 125.301 119.914 -0.001 0.000 2.370 41 V HA 0.529 4.648 4.120 -0.002 0.000 0.283 41 V C 0.208 176.304 176.094 0.003 0.000 1.023 41 V CA -0.300 62.006 62.300 0.009 0.000 0.857 41 V CB 1.729 33.565 31.823 0.022 0.000 0.985 41 V HN 0.816 nan 8.190 nan 0.000 0.443 42 S N 3.120 118.818 115.700 -0.002 0.000 2.548 42 S HA 0.658 5.127 4.470 -0.002 0.000 0.276 42 S C 0.525 175.119 174.600 -0.009 0.000 1.129 42 S CA 0.289 58.487 58.200 -0.004 0.000 0.931 42 S CB 1.540 64.733 63.200 -0.011 0.000 1.068 42 S HN 1.904 nan 8.310 nan 0.000 0.480 43 G N 2.411 111.210 108.800 -0.002 0.000 2.356 43 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.296 43 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.296 43 G C 1.238 176.142 174.900 0.007 0.000 1.022 43 G CA 0.819 45.918 45.100 -0.002 0.000 0.961 43 G HN 2.199 nan 8.290 nan 0.000 0.510 44 G N -1.904 106.916 108.800 0.033 0.000 2.179 44 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.257 44 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.257 44 G C 0.262 175.199 174.900 0.061 0.000 1.010 44 G CA 1.195 46.349 45.100 0.090 0.000 0.736 44 G HN 1.181 nan 8.290 nan 0.000 0.513 45 R N -1.496 118.993 120.500 -0.020 0.000 2.673 45 R HA 0.625 4.964 4.340 -0.002 0.000 0.281 45 R C -0.703 175.602 176.300 0.008 0.000 0.991 45 R CA -1.035 55.025 56.100 -0.067 0.000 0.896 45 R CB 1.544 31.747 30.300 -0.162 0.000 1.201 45 R HN 0.144 nan 8.270 nan 0.000 0.457 46 L N 5.096 126.352 121.223 0.055 0.000 2.282 46 L HA 0.218 4.557 4.340 -0.002 0.000 0.287 46 L C 0.369 177.327 176.870 0.145 0.000 1.075 46 L CA -0.104 54.803 54.840 0.111 0.000 0.839 46 L CB 0.805 42.966 42.059 0.170 0.000 1.219 46 L HN 0.771 nan 8.230 nan 0.000 0.434 47 I N 1.719 122.308 120.570 0.032 0.000 3.427 47 I HA 0.578 4.747 4.170 -0.002 0.000 0.288 47 I C 0.717 176.674 176.117 -0.268 0.000 1.249 47 I CA 0.146 61.433 61.300 -0.021 0.000 1.421 47 I CB -1.056 36.913 38.000 -0.052 0.000 1.086 47 I HN 0.504 nan 8.210 nan 0.000 0.448 48 G N 0.975 109.432 108.800 -0.571 0.000 2.364 48 G HA2 0.535 4.494 3.960 -0.002 0.000 0.286 48 G HA3 0.535 4.494 3.960 -0.002 0.000 0.286 48 G C -1.774 172.550 174.900 -0.959 0.000 1.241 48 G CA 0.010 44.312 45.100 -1.329 0.000 0.887 48 G HN 0.649 nan 8.290 nan 0.000 0.484 49 Q N -1.598 117.647 119.800 -0.926 0.000 2.630 49 Q HA 0.784 5.123 4.340 -0.002 0.000 0.295 49 Q C -1.158 174.596 176.000 -0.411 0.000 0.944 49 Q CA -0.656 54.836 55.803 -0.518 0.000 0.766 49 Q CB 1.758 30.264 28.738 -0.388 0.000 1.471 49 Q HN 2.071 nan 8.270 nan 0.000 0.416 50 A N 0.643 123.362 122.820 -0.169 0.000 2.609 50 A HA 0.644 4.963 4.320 -0.002 0.000 0.291 50 A C -1.833 175.766 177.584 0.025 0.000 1.096 50 A CA -0.735 51.268 52.037 -0.057 0.000 0.684 50 A CB 1.876 20.874 19.000 -0.003 0.000 1.282 50 A HN 0.685 nan 8.150 nan 0.000 0.412 51 D N 1.261 121.695 120.400 0.056 0.000 2.329 51 D HA 0.409 5.048 4.640 -0.002 0.000 0.232 51 D C -0.886 175.453 176.300 0.065 0.000 1.088 51 D CA -0.044 53.995 54.000 0.064 0.000 0.835 51 D CB 1.757 42.593 40.800 0.059 0.000 1.078 51 D HN 0.320 nan 8.370 nan 0.000 0.495 52 L N 4.358 125.619 121.223 0.063 0.000 2.342 52 L HA 0.061 4.400 4.340 -0.002 0.000 0.285 52 L C 1.008 177.851 176.870 -0.046 0.000 1.095 52 L CA 0.116 54.982 54.840 0.042 0.000 0.843 52 L CB 0.629 42.744 42.059 0.094 0.000 1.201 52 L HN 0.294 nan 8.230 nan 0.000 0.445 53 V N 2.221 122.121 119.914 -0.024 0.000 3.431 53 V HA 0.713 4.832 4.120 -0.002 0.000 0.253 53 V C 0.774 176.825 176.094 -0.072 0.000 1.184 53 V CA 0.744 63.018 62.300 -0.042 0.000 1.104 53 V CB -0.339 31.485 31.823 0.001 0.000 0.799 53 V HN 0.773 nan 8.190 nan 0.000 0.462 54 G N -1.025 107.722 108.800 -0.087 0.000 2.559 54 G HA2 0.598 4.557 3.960 -0.002 0.000 0.291 54 G HA3 0.598 4.557 3.960 -0.002 0.000 0.291 54 G C -1.723 173.072 174.900 -0.174 0.000 1.424 54 G CA 0.105 45.131 45.100 -0.122 0.000 0.786 54 G HN 0.306 nan 8.290 nan 0.000 0.485 87 L N 1.519 122.562 121.223 -0.299 0.000 2.376 87 L HA 0.656 4.995 4.340 -0.002 0.000 0.258 87 L C -1.006 175.653 176.870 -0.352 0.000 1.013 87 L CA -1.045 53.636 54.840 -0.265 0.000 0.822 87 L CB 1.931 43.921 42.059 -0.116 0.000 1.388 87 L HN 0.119 nan 8.230 nan 0.000 0.413 88 Y N 0.046 120.352 120.300 0.009 0.000 2.536 88 Y HA 0.719 5.268 4.550 -0.002 0.000 0.347 88 Y C -0.031 175.873 175.900 0.007 0.000 1.000 88 Y CA -1.021 57.097 58.100 0.029 0.000 1.051 88 Y CB 2.275 40.810 38.460 0.125 0.000 1.259 88 Y HN 0.524 nan 8.280 nan 0.000 0.468 89 A N 1.895 124.778 122.820 0.105 0.000 2.328 89 A HA 0.515 4.834 4.320 -0.002 0.000 0.318 89 A C -1.793 175.746 177.584 -0.076 0.000 1.347 89 A CA -0.619 51.352 52.037 -0.110 0.000 0.842 89 A CB -0.088 18.578 19.000 -0.557 0.000 1.148 89 A HN 0.616 nan 8.150 nan 0.000 0.499 90 W N 2.324 123.503 121.300 -0.202 0.000 2.303 90 W HA 0.407 5.067 4.660 0.000 0.000 0.318 90 W C -0.122 176.289 176.519 -0.180 0.000 1.362 90 W CA -0.735 56.512 57.345 -0.164 0.000 1.234 90 W CB 0.560 29.983 29.460 -0.061 0.000 1.248 90 W HN 0.350 nan 8.180 nan 0.000 0.546 91 V N 6.495 126.409 119.914 0.000 0.000 2.385 91 V HA 0.276 4.395 4.120 -0.002 0.000 0.269 91 V C 0.242 176.417 176.094 0.135 0.000 1.043 91 V CA -0.737 61.589 62.300 0.043 0.000 0.906 91 V CB 0.045 31.863 31.823 -0.009 0.000 0.995 91 V HN 0.265 nan 8.190 nan 0.000 0.467 92 L N 5.348 126.689 121.223 0.196 0.000 2.325 92 L HA 0.693 5.032 4.340 -0.002 0.000 0.278 92 L C 0.076 177.028 176.870 0.135 0.000 1.023 92 L CA -0.384 54.548 54.840 0.153 0.000 0.811 92 L CB 1.600 43.748 42.059 0.149 0.000 1.249 92 L HN 0.573 nan 8.230 nan 0.000 0.431 93 E N 1.198 121.459 120.200 0.103 0.000 2.369 93 E HA 0.311 4.660 4.350 -0.002 0.000 0.270 93 E C -0.768 175.887 176.600 0.092 0.000 0.909 93 E CA -0.872 55.584 56.400 0.094 0.000 0.775 93 E CB 1.955 31.704 29.700 0.082 0.000 1.270 93 E HN 0.667 nan 8.360 nan 0.000 0.445 94 N N -0.333 118.428 118.700 0.101 0.000 2.735 94 N HA -0.234 4.505 4.740 -0.002 0.000 0.248 94 N C -0.538 175.073 175.510 0.169 0.000 1.083 94 N CA 0.143 53.276 53.050 0.138 0.000 0.703 94 N CB -1.109 37.467 38.487 0.148 0.000 1.005 94 N HN 0.447 nan 8.380 nan 0.000 0.550 95 A N 0.646 123.531 122.820 0.108 0.000 2.371 95 A HA 0.666 4.985 4.320 -0.002 0.000 0.257 95 A C 0.087 177.752 177.584 0.136 0.000 1.089 95 A CA 0.023 52.081 52.037 0.034 0.000 0.794 95 A CB 0.197 19.198 19.000 0.002 0.000 1.029 95 A HN 0.515 nan 8.150 nan 0.000 0.488 96 F N -0.378 119.539 119.950 -0.055 0.000 2.678 96 F HA 0.671 5.197 4.527 -0.002 0.000 0.308 96 F C -0.717 174.978 175.800 -0.175 0.000 1.118 96 F CA -1.103 56.856 58.000 -0.069 0.000 0.959 96 F CB 1.374 40.363 39.000 -0.018 0.000 1.305 96 F HN 0.671 nan 8.300 nan 0.000 0.443 97 R N 2.561 123.128 120.500 0.113 0.000 2.312 97 R HA 0.416 4.756 4.340 -0.002 0.000 0.311 97 R C -1.426 174.961 176.300 0.146 0.000 1.004 97 R CA -0.523 55.550 56.100 -0.045 0.000 0.902 97 R CB 0.645 30.947 30.300 0.002 0.000 1.073 97 R HN 0.769 nan 8.270 nan 0.000 0.457 98 Y N 2.396 122.805 120.300 0.182 0.000 2.480 98 Y HA -0.067 4.482 4.550 -0.002 0.000 0.338 98 Y C 1.643 177.611 175.900 0.114 0.000 1.220 98 Y CA -0.154 58.065 58.100 0.197 0.000 1.430 98 Y CB 0.670 39.211 38.460 0.134 0.000 1.311 98 Y HN 0.708 nan 8.280 nan 0.000 0.575 99 E N 0.932 121.290 120.200 0.263 0.000 2.171 99 E HA -0.178 4.171 4.350 -0.002 0.000 0.197 99 E C -0.348 176.322 176.600 0.116 0.000 0.997 99 E CA 1.350 57.835 56.400 0.142 0.000 0.810 99 E CB 0.084 29.843 29.700 0.100 0.000 0.738 99 E HN 0.479 nan 8.360 nan 0.000 0.467 100 K N 1.387 121.869 120.400 0.136 0.000 2.443 100 K HA 0.310 4.629 4.320 -0.002 0.000 0.252 100 K C -2.693 173.980 176.600 0.121 0.000 0.933 100 K CA -2.615 53.728 56.287 0.093 0.000 0.792 100 K CB 2.301 34.836 32.500 0.058 0.000 1.185 100 K HN -0.038 nan 8.250 nan 0.000 0.425 101 P HA 0.067 nan 4.420 nan 0.000 0.271 101 P C -0.542 176.789 177.300 0.052 0.000 1.233 101 P CA -0.058 63.089 63.100 0.079 0.000 0.764 101 P CB 0.511 32.214 31.700 0.005 0.000 0.825 102 L N 3.605 124.885 121.223 0.095 0.000 2.417 102 L HA 0.248 4.587 4.340 -0.002 0.000 0.268 102 L C 1.331 178.250 176.870 0.081 0.000 1.158 102 L CA -0.374 54.508 54.840 0.070 0.000 0.819 102 L CB -0.062 42.027 42.059 0.051 0.000 1.112 102 L HN 0.503 nan 8.230 nan 0.000 0.458 103 H N 1.343 120.429 119.070 0.027 0.000 2.508 103 H HA 0.628 5.183 4.556 -0.002 0.000 0.344 103 H C -0.925 174.412 175.328 0.014 0.000 1.192 103 H CA -0.536 55.524 56.048 0.021 0.000 1.290 103 H CB 1.963 31.733 29.762 0.013 0.000 1.571 103 H HN 0.198 nan 8.280 nan 0.000 0.555 104 V N 3.558 123.720 119.914 0.413 0.000 2.841 104 V HA 0.266 4.385 4.120 -0.002 0.000 0.310 104 V C -1.857 174.237 176.094 -0.000 0.000 1.090 104 V CA -1.417 60.965 62.300 0.136 0.000 0.930 104 V CB 1.729 33.627 31.823 0.124 0.000 1.014 104 V HN 0.755 nan 8.190 nan 0.000 0.425 114 V N 2.135 122.188 119.914 0.232 0.000 2.432 114 V HA 0.191 4.310 4.120 -0.002 0.000 0.271 114 V C -0.201 175.950 176.094 0.094 0.000 1.046 114 V CA -0.433 61.942 62.300 0.125 0.000 0.945 114 V CB 1.139 33.016 31.823 0.089 0.000 0.992 114 V HN 0.637 nan 8.190 nan 0.000 0.471 115 D N 4.755 125.204 120.400 0.081 0.000 2.382 115 D HA 0.095 4.734 4.640 -0.002 0.000 0.259 115 D C 0.567 176.883 176.300 0.026 0.000 1.224 115 D CA 0.318 54.347 54.000 0.050 0.000 0.894 115 D CB 0.761 41.597 40.800 0.060 0.000 1.127 115 D HN 0.477 nan 8.370 nan 0.000 0.487 116 L N 2.869 124.094 121.223 0.003 0.000 2.728 116 L HA 0.055 4.394 4.340 -0.002 0.000 0.238 116 L C 2.089 178.945 176.870 -0.023 0.000 1.143 116 L CA -0.074 54.762 54.840 -0.007 0.000 0.937 116 L CB -0.069 41.982 42.059 -0.013 0.000 1.225 116 L HN 0.361 nan 8.230 nan 0.000 0.507 117 S N -0.694 114.987 115.700 -0.031 0.000 2.442 117 S HA -0.117 4.352 4.470 -0.002 0.000 0.236 117 S C 1.388 175.950 174.600 -0.063 0.000 1.007 117 S CA 0.910 59.079 58.200 -0.052 0.000 0.965 117 S CB -0.090 63.069 63.200 -0.067 0.000 0.773 117 S HN 0.366 nan 8.310 nan 0.000 0.504 118 E N 1.020 121.188 120.200 -0.053 0.000 2.476 118 E HA 0.327 4.676 4.350 -0.002 0.000 0.196 118 E C -0.109 176.472 176.600 -0.032 0.000 1.029 118 E CA -0.164 56.203 56.400 -0.055 0.000 0.896 118 E CB 0.522 30.188 29.700 -0.057 0.000 1.012 118 E HN 0.374 nan 8.360 nan 0.000 0.475 119 V N 2.249 122.148 119.914 -0.025 0.000 2.811 119 V HA 0.068 4.187 4.120 -0.002 0.000 0.302 119 V C 1.004 177.086 176.094 -0.019 0.000 1.063 119 V CA 0.126 62.417 62.300 -0.016 0.000 1.088 119 V CB 0.720 32.535 31.823 -0.013 0.000 0.982 119 V HN 0.086 nan 8.190 nan 0.000 0.485 120 R N 0.000 120.492 120.500 -0.013 0.000 2.786 120 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 120 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 120 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535