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 2zme_1_C DATA FIRST_RESID 4 DATA SEQUENCE SFEWPWQYRF PPFFTLQPNV DTRQKQLAAW CSLVLSFCRL HKQSSMTVME DATA SEQUENCE AQESPLFNNV KLQRKLPVES IQIVLEELRK KGNLEWLDKS KSSFLIMWR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.613 174.600 0.021 0.000 1.055 4 S CA 0.000 58.208 58.200 0.014 0.000 1.107 4 S CB 0.000 63.212 63.200 0.019 0.000 0.593 5 F N 4.713 124.598 119.950 -0.109 0.000 2.462 5 F HA 0.666 5.192 4.527 -0.001 0.000 0.360 5 F C 0.238 175.909 175.800 -0.216 0.000 1.134 5 F CA -0.189 57.707 58.000 -0.173 0.000 1.148 5 F CB 0.341 39.208 39.000 -0.222 0.000 1.147 5 F HN 0.507 nan 8.300 nan 0.000 0.550 6 E N 5.540 125.278 120.200 -0.770 0.000 2.266 6 E HA 0.208 4.557 4.350 -0.002 0.000 0.277 6 E C -1.369 174.610 176.600 -1.035 0.000 1.018 6 E CA -0.696 55.303 56.400 -0.669 0.000 0.840 6 E CB 0.762 30.282 29.700 -0.299 0.000 1.082 6 E HN 0.714 nan 8.360 nan 0.000 0.395 7 W N 5.200 126.135 121.300 -0.608 0.000 2.287 7 W HA 0.251 4.910 4.660 -0.002 0.000 0.313 7 W C -1.733 174.599 176.519 -0.311 0.000 1.267 7 W CA -1.643 55.398 57.345 -0.508 0.000 1.201 7 W CB 0.727 29.994 29.460 -0.322 0.000 1.196 7 W HN 0.469 nan 8.180 nan 0.000 0.536 8 P HA -0.065 nan 4.420 nan 0.000 0.276 8 P C 0.972 178.187 177.300 -0.141 0.000 1.252 8 P CA -0.317 62.691 63.100 -0.153 0.000 0.802 8 P CB 0.461 31.953 31.700 -0.347 0.000 1.035 9 W N 1.470 122.693 121.300 -0.128 0.000 2.325 9 W HA -0.235 4.425 4.660 -0.001 0.000 0.299 9 W C 0.953 177.375 176.519 -0.162 0.000 1.215 9 W CA 1.123 58.396 57.345 -0.119 0.000 1.244 9 W CB -1.836 27.531 29.460 -0.155 0.000 1.140 9 W HN 0.309 nan 8.180 nan 0.000 0.523 10 Q N 0.287 119.289 119.800 -1.330 0.000 2.096 10 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 10 Q C 2.158 177.576 176.000 -0.970 0.000 0.982 10 Q CA 2.469 57.286 55.803 -1.643 0.000 0.850 10 Q CB -1.137 25.985 28.738 -2.695 0.000 0.901 10 Q HN 0.445 nan 8.270 nan 0.000 0.422 11 Y N 1.025 120.829 120.300 -0.828 0.000 2.274 11 Y HA -0.179 4.370 4.550 -0.002 0.000 0.290 11 Y C 1.484 177.407 175.900 0.039 0.000 1.145 11 Y CA 1.333 59.267 58.100 -0.275 0.000 1.203 11 Y CB 0.254 38.628 38.460 -0.144 0.000 0.984 11 Y HN -0.044 nan 8.280 nan 0.000 0.533 12 R N -0.724 119.847 120.500 0.118 0.000 2.323 12 R HA -0.029 4.310 4.340 -0.002 0.000 0.198 12 R C -0.556 175.893 176.300 0.248 0.000 0.988 12 R CA 0.183 56.374 56.100 0.151 0.000 1.041 12 R CB -0.589 29.821 30.300 0.183 0.000 0.926 12 R HN 0.213 nan 8.270 nan 0.000 0.476 13 F N 1.817 121.808 119.950 0.069 0.000 2.375 13 F HA 0.360 4.886 4.527 -0.001 0.000 0.361 13 F C -1.867 174.078 175.800 0.241 0.000 1.117 13 F CA -3.608 54.479 58.000 0.145 0.000 1.037 13 F CB 1.772 40.866 39.000 0.157 0.000 1.192 13 F HN -0.212 nan 8.300 nan 0.000 0.452 14 P HA -0.178 nan 4.420 nan 0.000 0.217 14 P C -1.585 175.686 177.300 -0.049 0.000 1.162 14 P CA 2.031 65.083 63.100 -0.079 0.000 0.901 14 P CB -0.731 30.878 31.700 -0.153 0.000 0.793 15 P HA -0.053 nan 4.420 nan 0.000 0.242 15 P C 1.064 178.397 177.300 0.054 0.000 1.197 15 P CA 0.384 63.396 63.100 -0.147 0.000 0.765 15 P CB -0.686 30.879 31.700 -0.224 0.000 0.936 16 F N -0.253 119.643 119.950 -0.091 0.000 2.408 16 F HA -0.045 4.481 4.527 -0.001 0.000 0.300 16 F C 0.980 176.732 175.800 -0.080 0.000 1.090 16 F CA 0.968 58.888 58.000 -0.132 0.000 1.427 16 F CB -0.578 38.198 39.000 -0.373 0.000 1.070 16 F HN -0.180 nan 8.300 nan 0.000 0.549 17 F N -0.179 119.830 119.950 0.098 0.000 2.645 17 F HA 0.238 4.763 4.527 -0.002 0.000 0.300 17 F C 0.241 176.027 175.800 -0.024 0.000 1.115 17 F CA 0.117 58.152 58.000 0.059 0.000 1.355 17 F CB -0.195 38.835 39.000 0.050 0.000 1.026 17 F HN -0.343 nan 8.300 nan 0.000 0.536 18 T N 1.205 115.799 114.554 0.068 0.000 3.011 18 T HA 0.281 4.630 4.350 -0.002 0.000 0.303 18 T C -0.791 173.907 174.700 -0.003 0.000 0.997 18 T CA -0.582 61.532 62.100 0.022 0.000 1.007 18 T CB 1.649 70.535 68.868 0.031 0.000 1.017 18 T HN -0.123 nan 8.240 nan 0.000 0.443 19 L N 4.057 125.258 121.223 -0.037 0.000 2.578 19 L HA 0.140 4.479 4.340 -0.002 0.000 0.279 19 L C 0.189 177.061 176.870 0.004 0.000 1.227 19 L CA 0.752 55.572 54.840 -0.033 0.000 0.900 19 L CB 0.319 42.345 42.059 -0.056 0.000 1.144 19 L HN 0.505 nan 8.230 nan 0.000 0.496 20 Q N 7.256 127.074 119.800 0.029 0.000 2.243 20 Q HA 0.300 4.639 4.340 -0.002 0.000 0.252 20 Q C -1.622 174.400 176.000 0.037 0.000 0.909 20 Q CA -1.754 54.077 55.803 0.047 0.000 0.922 20 Q CB 1.173 29.961 28.738 0.083 0.000 1.215 20 Q HN 0.511 nan 8.270 nan 0.000 0.427 21 P HA -0.144 nan 4.420 nan 0.000 0.221 21 P C 0.120 177.441 177.300 0.034 0.000 1.150 21 P CA 0.793 63.910 63.100 0.028 0.000 0.800 21 P CB 0.369 32.084 31.700 0.026 0.000 0.787 22 N N -0.100 118.628 118.700 0.047 0.000 2.470 22 N HA 0.077 4.816 4.740 -0.002 0.000 0.268 22 N C 1.120 176.660 175.510 0.048 0.000 1.136 22 N CA -0.233 52.846 53.050 0.048 0.000 0.961 22 N CB 1.119 39.641 38.487 0.059 0.000 1.067 22 N HN -0.328 nan 8.380 nan 0.000 0.468 23 V N 3.583 123.520 119.914 0.040 0.000 2.427 23 V HA -0.190 3.929 4.120 -0.002 0.000 0.248 23 V C 1.098 177.220 176.094 0.046 0.000 1.051 23 V CA 2.011 64.333 62.300 0.037 0.000 1.048 23 V CB -0.460 31.380 31.823 0.028 0.000 0.666 23 V HN 0.796 nan 8.190 nan 0.000 0.456 24 D N -0.357 120.072 120.400 0.049 0.000 2.084 24 D HA -0.144 4.495 4.640 -0.002 0.000 0.196 24 D C 2.143 178.487 176.300 0.074 0.000 0.985 24 D CA 1.996 56.030 54.000 0.056 0.000 0.826 24 D CB -0.629 40.201 40.800 0.050 0.000 0.978 24 D HN 0.493 nan 8.370 nan 0.000 0.456 25 T N 1.303 115.908 114.554 0.085 0.000 2.759 25 T HA -0.187 4.162 4.350 -0.002 0.000 0.269 25 T C 1.960 176.729 174.700 0.115 0.000 1.042 25 T CA 1.065 63.233 62.100 0.113 0.000 1.140 25 T CB -0.109 68.834 68.868 0.125 0.000 0.864 25 T HN 0.142 nan 8.240 nan 0.000 0.455 26 R N 1.113 121.667 120.500 0.089 0.000 2.081 26 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 26 R C 2.575 178.927 176.300 0.086 0.000 1.131 26 R CA 1.519 57.667 56.100 0.080 0.000 0.960 26 R CB -0.180 30.151 30.300 0.051 0.000 0.856 26 R HN 0.569 nan 8.270 nan 0.000 0.436 27 Q N 0.014 119.860 119.800 0.075 0.000 2.124 27 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 27 Q C 1.969 178.025 176.000 0.094 0.000 0.977 27 Q CA 1.534 57.381 55.803 0.073 0.000 0.850 27 Q CB -0.091 28.683 28.738 0.059 0.000 0.901 27 Q HN 0.267 nan 8.270 nan 0.000 0.429 28 K N 1.061 121.525 120.400 0.107 0.000 2.025 28 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 28 K C 2.204 178.896 176.600 0.154 0.000 1.049 28 K CA 1.370 57.732 56.287 0.125 0.000 0.933 28 K CB -0.065 32.517 32.500 0.136 0.000 0.714 28 K HN 0.193 nan 8.250 nan 0.000 0.438 29 Q N 0.933 120.843 119.800 0.183 0.000 2.062 29 Q HA -0.230 4.109 4.340 -0.002 0.000 0.209 29 Q C 1.977 178.140 176.000 0.271 0.000 0.996 29 Q CA 1.813 57.765 55.803 0.248 0.000 0.859 29 Q CB -0.161 28.701 28.738 0.207 0.000 0.920 29 Q HN 0.287 nan 8.270 nan 0.000 0.415 30 L N 0.121 121.467 121.223 0.205 0.000 2.056 30 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 30 L C 2.680 179.679 176.870 0.214 0.000 1.078 30 L CA 0.848 55.814 54.840 0.210 0.000 0.749 30 L CB -0.722 41.400 42.059 0.104 0.000 0.901 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 A N 0.310 123.222 122.820 0.154 0.000 1.917 31 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 31 A C 2.531 180.198 177.584 0.138 0.000 1.182 31 A CA 2.078 54.190 52.037 0.125 0.000 0.633 31 A CB -0.756 18.301 19.000 0.096 0.000 0.819 31 A HN 0.428 nan 8.150 nan 0.000 0.448 32 A N -1.911 120.995 122.820 0.143 0.000 1.898 32 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 32 A C 2.037 179.728 177.584 0.178 0.000 1.181 32 A CA 1.262 53.343 52.037 0.074 0.000 0.620 32 A CB -0.877 18.082 19.000 -0.069 0.000 0.819 32 A HN 0.765 nan 8.150 nan 0.000 0.442 33 W N -0.445 120.997 121.300 0.237 0.000 2.358 33 W HA -0.217 4.442 4.660 -0.001 0.000 0.303 33 W C 2.621 179.212 176.519 0.120 0.000 1.208 33 W CA 1.033 58.487 57.345 0.182 0.000 1.274 33 W CB -0.369 29.081 29.460 -0.016 0.000 1.138 33 W HN 0.384 nan 8.180 nan 0.000 0.515 34 C N -1.011 118.490 119.300 0.335 0.000 2.413 34 C HA -0.221 4.238 4.460 -0.002 0.000 0.276 34 C C 2.804 177.893 174.990 0.165 0.000 1.236 34 C CA 1.614 60.745 59.018 0.188 0.000 1.735 34 C CB -1.409 26.397 27.740 0.111 0.000 2.031 34 C HN 0.264 nan 8.230 nan 0.000 0.474 35 S N 0.467 116.257 115.700 0.150 0.000 2.368 35 S HA -0.148 4.320 4.470 -0.002 0.000 0.225 35 S C 1.712 176.399 174.600 0.144 0.000 1.030 35 S CA 1.377 59.649 58.200 0.119 0.000 0.999 35 S CB -0.438 62.810 63.200 0.079 0.000 0.844 35 S HN 0.544 nan 8.310 nan 0.000 0.459 36 L N 1.807 123.131 121.223 0.167 0.000 2.056 36 L HA 0.027 4.366 4.340 -0.002 0.000 0.207 36 L C 2.323 179.334 176.870 0.234 0.000 1.078 36 L CA 1.540 56.491 54.840 0.185 0.000 0.749 36 L CB -0.782 41.367 42.059 0.150 0.000 0.901 36 L HN 0.248 nan 8.230 nan 0.000 0.433 37 V N -0.880 119.179 119.914 0.242 0.000 2.427 37 V HA -0.218 3.900 4.120 -0.002 0.000 0.248 37 V C 2.381 178.580 176.094 0.176 0.000 1.051 37 V CA 1.816 64.224 62.300 0.179 0.000 1.048 37 V CB -0.323 31.600 31.823 0.167 0.000 0.666 37 V HN 0.474 nan 8.190 nan 0.000 0.456 38 L N 1.282 122.589 121.223 0.140 0.000 1.989 38 L HA -0.140 4.199 4.340 -0.002 0.000 0.211 38 L C 2.875 179.889 176.870 0.240 0.000 1.071 38 L CA 2.425 57.336 54.840 0.118 0.000 0.749 38 L CB -0.783 41.334 42.059 0.097 0.000 0.890 38 L HN 0.681 nan 8.230 nan 0.000 0.431 39 S N -1.358 114.471 115.700 0.216 0.000 2.527 39 S HA -0.129 4.340 4.470 -0.002 0.000 0.222 39 S C 1.782 176.380 174.600 -0.002 0.000 0.985 39 S CA 0.099 58.407 58.200 0.180 0.000 0.921 39 S CB -0.489 62.839 63.200 0.212 0.000 0.772 39 S HN 0.363 nan 8.310 nan 0.000 0.529 40 F N 1.766 121.626 119.950 -0.150 0.000 2.163 40 F HA 0.038 4.564 4.527 -0.002 0.000 0.297 40 F C 2.237 177.839 175.800 -0.330 0.000 1.094 40 F CA 0.823 58.549 58.000 -0.456 0.000 1.290 40 F CB -0.555 38.274 39.000 -0.286 0.000 1.017 40 F HN 0.283 nan 8.300 nan 0.000 0.483 41 C N 0.555 119.888 119.300 0.055 0.000 2.457 41 C HA -0.045 4.414 4.460 -0.002 0.000 0.278 41 C C 2.813 177.932 174.990 0.215 0.000 1.309 41 C CA 0.938 60.029 59.018 0.122 0.000 1.735 41 C CB -1.219 26.639 27.740 0.196 0.000 1.992 41 C HN 0.497 nan 8.230 nan 0.000 0.493 42 R N 0.734 121.408 120.500 0.290 0.000 2.073 42 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 42 R C 2.258 178.487 176.300 -0.118 0.000 1.134 42 R CA 1.283 57.449 56.100 0.110 0.000 0.952 42 R CB -0.496 29.835 30.300 0.052 0.000 0.850 42 R HN 0.386 nan 8.270 nan 0.000 0.433 43 L N 0.877 121.956 121.223 -0.240 0.000 2.012 43 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 43 L C 1.176 177.949 176.870 -0.162 0.000 1.073 43 L CA 1.981 56.642 54.840 -0.299 0.000 0.748 43 L CB -0.732 40.925 42.059 -0.670 0.000 0.891 43 L HN 0.460 nan 8.230 nan 0.000 0.431 44 H N 0.985 119.786 119.070 -0.448 0.000 2.567 44 H HA 0.057 4.612 4.556 -0.002 0.000 0.294 44 H C 0.008 175.232 175.328 -0.173 0.000 1.050 44 H CA -0.442 55.404 56.048 -0.335 0.000 1.168 44 H CB 0.297 29.793 29.762 -0.444 0.000 1.422 44 H HN 0.193 nan 8.280 nan 0.000 0.562 45 K N 1.053 121.438 120.400 -0.025 0.000 3.311 45 K HA -0.247 4.071 4.320 -0.002 0.000 0.270 45 K C -0.533 176.121 176.600 0.091 0.000 0.927 45 K CA 0.605 56.893 56.287 0.001 0.000 0.706 45 K CB -1.779 30.689 32.500 -0.054 0.000 1.418 45 K HN 0.602 nan 8.250 nan 0.000 0.459 46 Q N 0.014 119.917 119.800 0.171 0.000 2.381 46 Q HA 0.257 4.596 4.340 -0.002 0.000 0.263 46 Q C 0.110 176.235 176.000 0.208 0.000 1.030 46 Q CA -0.293 55.604 55.803 0.157 0.000 0.772 46 Q CB 1.576 30.376 28.738 0.104 0.000 1.232 46 Q HN 0.198 nan 8.270 nan 0.000 0.476 47 S N 0.788 116.597 115.700 0.181 0.000 2.605 47 S HA 0.106 4.575 4.470 -0.002 0.000 0.217 47 S C -0.119 174.461 174.600 -0.033 0.000 0.958 47 S CA 0.152 58.408 58.200 0.093 0.000 0.919 47 S CB 0.145 63.461 63.200 0.192 0.000 0.780 47 S HN 0.690 nan 8.310 nan 0.000 0.507 48 S N 0.866 116.537 115.700 -0.048 0.000 2.614 48 S HA 0.672 5.141 4.470 -0.002 0.000 0.280 48 S C -1.046 173.417 174.600 -0.229 0.000 1.111 48 S CA -1.185 56.922 58.200 -0.154 0.000 0.847 48 S CB 1.158 64.291 63.200 -0.111 0.000 1.079 48 S HN 0.346 nan 8.310 nan 0.000 0.452 49 M N -0.242 119.041 119.600 -0.528 0.000 2.853 49 M HA 0.609 5.088 4.480 -0.002 0.000 0.273 49 M C -0.850 174.984 176.300 -0.776 0.000 1.128 49 M CA -0.637 54.380 55.300 -0.472 0.000 0.814 49 M CB 1.248 33.700 32.600 -0.246 0.000 1.667 49 M HN 0.688 nan 8.290 nan 0.000 0.519 50 T N 0.017 114.376 114.554 -0.325 0.000 2.899 50 T HA 0.494 4.843 4.350 -0.002 0.000 0.284 50 T C 0.904 175.647 174.700 0.072 0.000 1.004 50 T CA -0.498 61.519 62.100 -0.139 0.000 1.043 50 T CB 1.198 70.059 68.868 -0.011 0.000 1.013 50 T HN 0.532 nan 8.240 nan 0.000 0.518 51 V N 4.061 124.157 119.914 0.303 0.000 2.427 51 V HA -0.151 3.968 4.120 -0.002 0.000 0.248 51 V C 2.729 178.946 176.094 0.204 0.000 1.051 51 V CA 1.422 63.954 62.300 0.386 0.000 1.048 51 V CB -0.667 31.350 31.823 0.323 0.000 0.666 51 V HN 0.803 nan 8.190 nan 0.000 0.456 52 M N -0.123 119.557 119.600 0.133 0.000 2.082 52 M HA -0.219 4.260 4.480 -0.002 0.000 0.258 52 M C 2.156 178.521 176.300 0.107 0.000 1.069 52 M CA 1.875 57.230 55.300 0.092 0.000 1.102 52 M CB -1.185 31.453 32.600 0.063 0.000 1.336 52 M HN 0.459 nan 8.290 nan 0.000 0.404 53 E N 0.336 120.603 120.200 0.112 0.000 2.047 53 E HA -0.077 4.272 4.350 -0.002 0.000 0.191 53 E C 2.191 178.906 176.600 0.191 0.000 0.987 53 E CA 1.154 57.630 56.400 0.126 0.000 0.799 53 E CB -0.195 29.561 29.700 0.095 0.000 0.752 53 E HN 0.503 nan 8.360 nan 0.000 0.449 54 A N 1.524 124.497 122.820 0.256 0.000 1.849 54 A HA -0.382 3.937 4.320 -0.002 0.000 0.217 54 A C 2.198 180.046 177.584 0.440 0.000 1.202 54 A CA 2.195 54.481 52.037 0.415 0.000 0.629 54 A CB -0.968 18.383 19.000 0.584 0.000 0.834 54 A HN 0.305 nan 8.150 nan 0.000 0.447 55 Q N -1.299 118.653 119.800 0.253 0.000 2.182 55 Q HA -0.274 4.065 4.340 -0.002 0.000 0.213 55 Q C 1.513 177.627 176.000 0.190 0.000 1.000 55 Q CA 2.225 58.114 55.803 0.144 0.000 0.889 55 Q CB -0.088 28.679 28.738 0.048 0.000 0.932 55 Q HN 0.650 nan 8.270 nan 0.000 0.415 56 E N 0.099 120.403 120.200 0.174 0.000 2.452 56 E HA 0.043 4.392 4.350 -0.002 0.000 0.197 56 E C 0.637 177.333 176.600 0.161 0.000 1.022 56 E CA 0.556 57.040 56.400 0.141 0.000 0.890 56 E CB 0.469 30.230 29.700 0.102 0.000 0.918 56 E HN 0.388 nan 8.360 nan 0.000 0.496 57 S N 1.560 117.376 115.700 0.194 0.000 2.600 57 S HA 0.123 4.592 4.470 -0.002 0.000 0.265 57 S C -1.458 173.244 174.600 0.169 0.000 1.325 57 S CA -0.994 57.322 58.200 0.193 0.000 1.002 57 S CB 1.314 64.639 63.200 0.208 0.000 0.921 57 S HN -0.180 nan 8.310 nan 0.000 0.554 58 P HA -0.141 nan 4.420 nan 0.000 0.220 58 P C 1.604 178.965 177.300 0.103 0.000 1.144 58 P CA 0.547 63.784 63.100 0.229 0.000 0.800 58 P CB -0.116 31.837 31.700 0.422 0.000 0.772 59 L N -0.976 120.043 121.223 -0.341 0.000 2.043 59 L HA -0.117 4.222 4.340 -0.002 0.000 0.212 59 L C 2.000 178.760 176.870 -0.184 0.000 1.075 59 L CA 2.041 56.463 54.840 -0.696 0.000 0.752 59 L CB -1.174 40.101 42.059 -1.306 0.000 0.891 59 L HN -0.121 nan 8.230 nan 0.000 0.432 60 F N -2.292 117.819 119.950 0.268 0.000 2.706 60 F HA 0.247 4.773 4.527 -0.002 0.000 0.313 60 F C 0.762 176.764 175.800 0.336 0.000 1.096 60 F CA -0.360 57.842 58.000 0.335 0.000 1.219 60 F CB 0.183 39.215 39.000 0.053 0.000 1.051 60 F HN 0.053 nan 8.300 nan 0.000 0.568 61 N N 1.181 120.093 118.700 0.353 0.000 2.524 61 N HA 0.094 4.833 4.740 -0.002 0.000 0.261 61 N C -1.192 174.318 175.510 0.000 0.000 0.998 61 N CA -0.239 52.889 53.050 0.131 0.000 0.915 61 N CB 0.460 39.011 38.487 0.108 0.000 1.187 61 N HN -0.093 nan 8.380 nan 0.000 0.507 62 N N 4.292 122.817 118.700 -0.293 0.000 2.645 62 N HA 0.114 4.853 4.740 -0.002 0.000 0.233 62 N C -0.832 174.509 175.510 -0.282 0.000 1.058 62 N CA -0.246 52.580 53.050 -0.372 0.000 0.942 62 N CB 0.788 38.826 38.487 -0.749 0.000 1.210 62 N HN 0.194 nan 8.380 nan 0.000 0.512 63 V N 4.513 124.349 119.914 -0.130 0.000 2.521 63 V HA 0.191 4.310 4.120 -0.002 0.000 0.286 63 V C 0.956 176.998 176.094 -0.088 0.000 1.034 63 V CA -0.295 61.952 62.300 -0.087 0.000 1.045 63 V CB 0.865 32.675 31.823 -0.022 0.000 0.974 63 V HN 0.669 nan 8.190 nan 0.000 0.480 64 K N 1.773 122.118 120.400 -0.092 0.000 2.765 64 K HA -0.149 4.170 4.320 -0.002 0.000 0.392 64 K C 0.759 177.299 176.600 -0.099 0.000 0.531 64 K CA 1.297 57.541 56.287 -0.072 0.000 1.714 64 K CB -1.341 31.135 32.500 -0.039 0.000 0.899 64 K HN 0.561 nan 8.250 nan 0.000 0.453 65 L N 1.669 122.791 121.223 -0.167 0.000 2.509 65 L HA 0.102 4.441 4.340 -0.002 0.000 0.222 65 L C 0.168 176.907 176.870 -0.218 0.000 1.123 65 L CA 0.909 55.633 54.840 -0.194 0.000 0.856 65 L CB -0.029 41.855 42.059 -0.293 0.000 0.985 65 L HN 0.376 nan 8.230 nan 0.000 0.456 66 Q N 1.212 120.883 119.800 -0.215 0.000 2.452 66 Q HA -0.199 4.140 4.340 -0.002 0.000 0.318 66 Q C -0.968 174.875 176.000 -0.261 0.000 1.386 66 Q CA 0.608 56.295 55.803 -0.193 0.000 0.872 66 Q CB -0.421 28.244 28.738 -0.122 0.000 1.151 66 Q HN 0.274 nan 8.270 nan 0.000 0.417 67 R N 0.975 121.208 120.500 -0.445 0.000 2.626 67 R HA 0.540 4.879 4.340 -0.002 0.000 0.274 67 R C -0.618 175.236 176.300 -0.743 0.000 1.031 67 R CA -0.707 55.051 56.100 -0.571 0.000 0.898 67 R CB 1.647 31.489 30.300 -0.762 0.000 1.222 67 R HN 0.263 nan 8.270 nan 0.000 0.455 68 K N 1.382 121.579 120.400 -0.337 0.000 2.469 68 K HA 0.418 4.737 4.320 -0.002 0.000 0.254 68 K C -0.613 176.117 176.600 0.217 0.000 0.939 68 K CA -0.889 55.365 56.287 -0.056 0.000 0.812 68 K CB 2.235 34.720 32.500 -0.025 0.000 1.301 68 K HN 0.386 nan 8.250 nan 0.000 0.433 69 L N 3.265 124.708 121.223 0.367 0.000 2.456 69 L HA 0.201 4.540 4.340 -0.002 0.000 0.277 69 L C -2.192 174.604 176.870 -0.123 0.000 1.124 69 L CA -1.695 53.181 54.840 0.061 0.000 0.880 69 L CB 0.640 42.545 42.059 -0.256 0.000 1.192 69 L HN 0.468 nan 8.230 nan 0.000 0.463 70 P HA -0.050 nan 4.420 nan 0.000 0.268 70 P C 0.874 178.056 177.300 -0.195 0.000 1.205 70 P CA -0.140 62.886 63.100 -0.124 0.000 0.771 70 P CB 1.103 32.747 31.700 -0.093 0.000 0.858 71 V N 3.354 123.170 119.914 -0.164 0.000 2.252 71 V HA -0.347 3.772 4.120 -0.002 0.000 0.255 71 V C 2.048 178.023 176.094 -0.199 0.000 1.071 71 V CA 2.536 64.727 62.300 -0.182 0.000 1.050 71 V CB -0.796 30.961 31.823 -0.111 0.000 0.654 71 V HN 0.660 nan 8.190 nan 0.000 0.448 72 E N -0.202 119.905 120.200 -0.156 0.000 2.049 72 E HA -0.232 4.117 4.350 -0.002 0.000 0.198 72 E C 2.324 178.817 176.600 -0.179 0.000 1.007 72 E CA 1.878 58.193 56.400 -0.140 0.000 0.809 72 E CB -1.179 28.457 29.700 -0.107 0.000 0.749 72 E HN 0.610 nan 8.360 nan 0.000 0.450 73 S N 1.603 117.174 115.700 -0.215 0.000 2.359 73 S HA -0.165 4.304 4.470 -0.002 0.000 0.223 73 S C 2.075 176.434 174.600 -0.401 0.000 1.039 73 S CA 1.401 59.432 58.200 -0.282 0.000 1.042 73 S CB -0.559 62.456 63.200 -0.308 0.000 0.915 73 S HN 0.489 nan 8.310 nan 0.000 0.439 74 I N 1.201 121.456 120.570 -0.525 0.000 2.315 74 I HA -0.261 3.908 4.170 -0.002 0.000 0.251 74 I C 2.099 177.947 176.117 -0.449 0.000 1.125 74 I CA 1.541 62.406 61.300 -0.725 0.000 1.392 74 I CB -0.272 37.063 38.000 -1.107 0.000 1.065 74 I HN 0.315 nan 8.210 nan 0.000 0.424 75 Q N 1.078 120.713 119.800 -0.276 0.000 2.084 75 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 75 Q C 2.391 178.326 176.000 -0.109 0.000 0.978 75 Q CA 1.682 57.407 55.803 -0.130 0.000 0.844 75 Q CB -0.218 28.465 28.738 -0.091 0.000 0.898 75 Q HN 0.636 nan 8.270 nan 0.000 0.426 76 I N 0.751 121.232 120.570 -0.149 0.000 2.264 76 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 76 I C 2.572 178.612 176.117 -0.127 0.000 1.111 76 I CA 1.093 62.322 61.300 -0.118 0.000 1.382 76 I CB -1.117 36.808 38.000 -0.124 0.000 1.060 76 I HN 0.089 nan 8.210 nan 0.000 0.418 77 V N 0.975 120.768 119.914 -0.202 0.000 2.302 77 V HA -0.210 3.909 4.120 -0.002 0.000 0.243 77 V C 2.501 178.499 176.094 -0.160 0.000 1.036 77 V CA 1.235 63.438 62.300 -0.161 0.000 1.020 77 V CB -0.465 31.238 31.823 -0.200 0.000 0.657 77 V HN 0.168 nan 8.190 nan 0.000 0.453 78 L N 0.917 121.995 121.223 -0.242 0.000 2.054 78 L HA -0.251 4.088 4.340 -0.002 0.000 0.220 78 L C 2.685 179.401 176.870 -0.256 0.000 1.081 78 L CA 2.734 57.363 54.840 -0.352 0.000 0.780 78 L CB -1.516 40.307 42.059 -0.393 0.000 0.893 78 L HN 0.713 nan 8.230 nan 0.000 0.438 79 E N -0.558 119.589 120.200 -0.089 0.000 2.077 79 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 79 E C 2.011 178.580 176.600 -0.051 0.000 0.989 79 E CA 1.319 57.712 56.400 -0.012 0.000 0.800 79 E CB -0.118 29.604 29.700 0.037 0.000 0.746 79 E HN 0.407 nan 8.360 nan 0.000 0.452 80 E N 0.232 120.397 120.200 -0.058 0.000 2.118 80 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 80 E C 2.293 178.858 176.600 -0.058 0.000 0.992 80 E CA 0.985 57.361 56.400 -0.040 0.000 0.804 80 E CB -0.320 29.369 29.700 -0.018 0.000 0.741 80 E HN 0.382 nan 8.360 nan 0.000 0.458 81 L N 0.251 121.412 121.223 -0.104 0.000 2.109 81 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 81 L C 2.790 179.567 176.870 -0.156 0.000 1.086 81 L CA 0.921 55.684 54.840 -0.129 0.000 0.760 81 L CB -0.277 41.668 42.059 -0.190 0.000 0.910 81 L HN 0.028 nan 8.230 nan 0.000 0.437 82 R N 0.503 120.886 120.500 -0.194 0.000 2.075 82 R HA -0.187 4.152 4.340 -0.002 0.000 0.232 82 R C 2.235 178.489 176.300 -0.077 0.000 1.126 82 R CA 1.425 57.423 56.100 -0.171 0.000 0.963 82 R CB -0.001 30.188 30.300 -0.185 0.000 0.858 82 R HN 0.184 nan 8.270 nan 0.000 0.435 83 K N 0.145 120.515 120.400 -0.050 0.000 2.280 83 K HA -0.110 4.209 4.320 -0.002 0.000 0.202 83 K C 1.398 177.986 176.600 -0.020 0.000 1.047 83 K CA 1.380 57.655 56.287 -0.020 0.000 0.942 83 K CB 0.219 32.714 32.500 -0.009 0.000 0.739 83 K HN 0.109 nan 8.250 nan 0.000 0.457 84 K N -1.863 118.518 120.400 -0.032 0.000 2.358 84 K HA 0.141 4.460 4.320 -0.002 0.000 0.197 84 K C 0.823 177.407 176.600 -0.026 0.000 1.025 84 K CA 0.454 56.729 56.287 -0.021 0.000 1.104 84 K CB 1.324 33.814 32.500 -0.016 0.000 0.855 84 K HN 0.282 nan 8.250 nan 0.000 0.531 85 G N 1.364 110.138 108.800 -0.044 0.000 2.339 85 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.209 85 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.209 85 G C 0.591 175.444 174.900 -0.078 0.000 1.015 85 G CA -0.197 44.876 45.100 -0.045 0.000 0.635 85 G HN 0.220 nan 8.290 nan 0.000 0.499 86 N N 0.556 119.196 118.700 -0.100 0.000 2.626 86 N HA 0.125 4.863 4.740 -0.002 0.000 0.193 86 N C 0.345 175.730 175.510 -0.208 0.000 1.213 86 N CA 1.146 54.105 53.050 -0.152 0.000 0.914 86 N CB 0.626 39.022 38.487 -0.152 0.000 0.994 86 N HN 0.626 nan 8.380 nan 0.000 0.447 87 L N 0.070 121.171 121.223 -0.203 0.000 2.482 87 L HA 0.324 4.663 4.340 -0.002 0.000 0.263 87 L C -1.459 175.264 176.870 -0.245 0.000 0.957 87 L CA -0.496 54.181 54.840 -0.271 0.000 0.836 87 L CB 2.440 44.243 42.059 -0.426 0.000 1.324 87 L HN -0.197 nan 8.230 nan 0.000 0.406 88 E N 3.967 124.049 120.200 -0.196 0.000 2.216 88 E HA 0.201 4.550 4.350 -0.002 0.000 0.260 88 E C -1.695 174.877 176.600 -0.046 0.000 0.880 88 E CA -0.557 55.785 56.400 -0.095 0.000 0.765 88 E CB 1.312 30.999 29.700 -0.021 0.000 1.174 88 E HN 0.502 nan 8.360 nan 0.000 0.417 89 W N 3.384 124.719 121.300 0.059 0.000 2.193 89 W HA 0.037 4.696 4.660 -0.002 0.000 0.338 89 W C 0.895 177.450 176.519 0.060 0.000 1.310 89 W CA -0.281 57.113 57.345 0.081 0.000 1.243 89 W CB 0.502 29.990 29.460 0.046 0.000 1.165 89 W HN 0.490 nan 8.180 nan 0.000 0.566 90 L N 3.443 124.881 121.223 0.359 0.000 2.848 90 L HA 0.256 4.595 4.340 -0.002 0.000 0.240 90 L C -0.512 176.447 176.870 0.148 0.000 1.232 90 L CA 0.259 55.214 54.840 0.191 0.000 1.031 90 L CB -0.537 41.599 42.059 0.129 0.000 1.338 90 L HN 0.321 nan 8.230 nan 0.000 0.509 91 D N -0.629 119.864 120.400 0.155 0.000 2.726 91 D HA 0.066 4.705 4.640 -0.002 0.000 0.203 91 D C 0.190 176.480 176.300 -0.017 0.000 1.297 91 D CA -0.334 53.703 54.000 0.062 0.000 0.863 91 D CB 1.742 42.576 40.800 0.058 0.000 1.669 91 D HN -0.177 nan 8.370 nan 0.000 0.561 92 K N 0.157 120.538 120.400 -0.032 0.000 2.280 92 K HA -0.082 4.237 4.320 -0.002 0.000 0.202 92 K C 1.436 177.952 176.600 -0.140 0.000 1.047 92 K CA 1.091 57.336 56.287 -0.070 0.000 0.942 92 K CB 0.219 32.693 32.500 -0.043 0.000 0.739 92 K HN 0.341 nan 8.250 nan 0.000 0.457 93 S N -0.009 115.605 115.700 -0.144 0.000 2.575 93 S HA 0.088 4.557 4.470 -0.002 0.000 0.215 93 S C 0.076 174.490 174.600 -0.310 0.000 0.966 93 S CA -0.202 57.892 58.200 -0.177 0.000 0.911 93 S CB -0.008 63.128 63.200 -0.106 0.000 0.780 93 S HN 0.172 nan 8.310 nan 0.000 0.514 94 K N 1.098 121.202 120.400 -0.493 0.000 3.419 94 K HA -0.155 4.164 4.320 -0.002 0.000 0.272 94 K C 0.676 176.966 176.600 -0.517 0.000 0.973 94 K CA 0.687 56.343 56.287 -1.052 0.000 0.749 94 K CB -1.831 29.753 32.500 -1.527 0.000 1.403 94 K HN 0.603 nan 8.250 nan 0.000 0.456 95 S N -1.602 114.043 115.700 -0.092 0.000 2.554 95 S HA 0.136 4.605 4.470 -0.002 0.000 0.227 95 S C 0.317 175.055 174.600 0.229 0.000 1.050 95 S CA 0.527 58.768 58.200 0.068 0.000 0.927 95 S CB 0.842 64.045 63.200 0.005 0.000 0.859 95 S HN 0.326 nan 8.310 nan 0.000 0.494 96 S N 0.226 116.112 115.700 0.310 0.000 2.569 96 S HA 0.791 5.259 4.470 -0.002 0.000 0.280 96 S C -1.400 173.458 174.600 0.431 0.000 1.111 96 S CA -0.851 57.488 58.200 0.232 0.000 0.887 96 S CB 1.251 64.497 63.200 0.076 0.000 1.095 96 S HN 0.612 nan 8.310 nan 0.000 0.476 97 F N 1.831 121.880 119.950 0.165 0.000 2.601 97 F HA 0.803 5.329 4.527 -0.002 0.000 0.309 97 F C -1.442 174.321 175.800 -0.062 0.000 1.089 97 F CA -1.404 56.600 58.000 0.007 0.000 0.940 97 F CB 1.005 39.810 39.000 -0.324 0.000 1.273 97 F HN 0.488 nan 8.300 nan 0.000 0.450 98 L N 5.369 126.639 121.223 0.077 0.000 2.282 98 L HA 0.641 4.980 4.340 -0.002 0.000 0.288 98 L C -0.991 175.860 176.870 -0.031 0.000 1.033 98 L CA -1.034 53.801 54.840 -0.007 0.000 0.807 98 L CB 1.225 43.276 42.059 -0.013 0.000 1.209 98 L HN 0.798 nan 8.230 nan 0.000 0.423 99 I N 6.055 126.565 120.570 -0.100 0.000 2.354 99 I HA 0.464 4.633 4.170 -0.002 0.000 0.292 99 I C -1.108 174.684 176.117 -0.542 0.000 0.989 99 I CA -0.683 60.455 61.300 -0.270 0.000 1.188 99 I CB 1.593 39.456 38.000 -0.227 0.000 1.342 99 I HN 0.835 nan 8.210 nan 0.000 0.457 100 M N 7.058 126.360 119.600 -0.498 0.000 2.644 100 M HA 0.408 4.887 4.480 -0.002 0.000 0.316 100 M C -0.305 175.669 176.300 -0.543 0.000 1.200 100 M CA -0.447 54.586 55.300 -0.446 0.000 0.944 100 M CB 2.009 34.530 32.600 -0.131 0.000 1.691 100 M HN 0.442 nan 8.290 nan 0.000 0.471 101 W N 1.233 122.537 121.300 0.006 0.000 3.086 101 W HA 0.442 5.101 4.660 -0.002 0.000 0.436 101 W C -0.116 176.405 176.519 0.004 0.000 0.939 101 W CA -0.154 57.194 57.345 0.006 0.000 2.108 101 W CB 0.025 29.486 29.460 0.002 0.000 1.093 101 W HN 0.678 nan 8.180 nan 0.000 0.783 102 R N 0.000 120.571 120.500 0.118 0.000 2.786 102 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 102 R CA 0.000 56.147 56.100 0.078 0.000 0.921 102 R CB 0.000 30.358 30.300 0.097 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535