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 2nlv_1_B DATA FIRST_RESID 3 DATA SEQUENCE KLVKYQELVK KLLTNYASDD VSDQDVEVQL ILDTERNHYQ WXNVGWQGLN DATA SEQUENCE RIYRCVIHFD IKDGKIWLQQ NLTDRNPAEE LVXXGVPRED IVLGLQAPYK DATA SEQUENCE RQYTDYGVA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.338 176.600 -0.437 0.000 0.988 3 K CA 0.000 56.007 56.287 -0.466 0.000 0.838 3 K CB 0.000 32.023 32.500 -0.794 0.000 1.064 4 L N 1.062 122.167 121.223 -0.198 0.000 1.994 4 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 4 L C 2.193 179.034 176.870 -0.048 0.000 1.071 4 L CA 2.433 57.227 54.840 -0.076 0.000 0.745 4 L CB -0.370 41.678 42.059 -0.018 0.000 0.892 4 L HN 0.233 nan 8.230 nan 0.000 0.431 5 V N -0.279 119.601 119.914 -0.057 0.000 2.343 5 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 5 V C 2.842 178.914 176.094 -0.036 0.000 1.051 5 V CA 1.939 64.220 62.300 -0.032 0.000 1.036 5 V CB -0.993 30.811 31.823 -0.030 0.000 0.654 5 V HN 0.555 nan 8.190 nan 0.000 0.451 6 K N -0.878 119.477 120.400 -0.075 0.000 2.009 6 K HA -0.216 4.104 4.320 -0.001 0.000 0.210 6 K C 2.126 178.777 176.600 0.085 0.000 1.049 6 K CA 2.013 58.276 56.287 -0.039 0.000 0.929 6 K CB -0.755 31.675 32.500 -0.116 0.000 0.714 6 K HN 0.633 nan 8.250 nan 0.000 0.440 7 Y N 1.496 121.759 120.300 -0.062 0.000 2.242 7 Y HA 0.026 4.576 4.550 -0.001 0.000 0.291 7 Y C 2.547 178.352 175.900 -0.158 0.000 1.137 7 Y CA 1.118 59.160 58.100 -0.096 0.000 1.181 7 Y CB -0.986 37.439 38.460 -0.057 0.000 0.989 7 Y HN 0.411 nan 8.280 nan 0.000 0.527 8 Q N -0.100 119.711 119.800 0.019 0.000 2.096 8 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 8 Q C 1.982 177.879 176.000 -0.172 0.000 0.982 8 Q CA 1.594 57.315 55.803 -0.136 0.000 0.850 8 Q CB -0.065 28.655 28.738 -0.029 0.000 0.901 8 Q HN 0.359 nan 8.270 nan 0.000 0.422 9 E N 0.573 120.727 120.200 -0.076 0.000 2.107 9 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 9 E C 2.073 178.622 176.600 -0.086 0.000 0.982 9 E CA 0.711 57.071 56.400 -0.068 0.000 0.809 9 E CB -0.132 29.548 29.700 -0.033 0.000 0.756 9 E HN 0.365 nan 8.360 nan 0.000 0.459 10 L N 0.196 121.372 121.223 -0.078 0.000 2.027 10 L HA -0.142 4.198 4.340 -0.001 0.000 0.206 10 L C 2.489 179.252 176.870 -0.179 0.000 1.074 10 L CA 0.711 55.490 54.840 -0.101 0.000 0.745 10 L CB -0.354 41.656 42.059 -0.080 0.000 0.898 10 L HN -0.009 nan 8.230 nan 0.000 0.433 11 V N -0.075 119.671 119.914 -0.280 0.000 2.343 11 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 11 V C 2.455 178.416 176.094 -0.221 0.000 1.051 11 V CA 1.745 63.820 62.300 -0.375 0.000 1.036 11 V CB -0.485 31.019 31.823 -0.532 0.000 0.654 11 V HN 0.413 nan 8.190 nan 0.000 0.451 12 K N -0.008 120.245 120.400 -0.246 0.000 2.063 12 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 12 K C 2.279 178.849 176.600 -0.049 0.000 1.048 12 K CA 1.710 57.928 56.287 -0.116 0.000 0.928 12 K CB -0.224 32.217 32.500 -0.097 0.000 0.713 12 K HN 0.357 nan 8.250 nan 0.000 0.442 13 K N 0.938 121.301 120.400 -0.062 0.000 2.026 13 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 13 K C 2.150 178.735 176.600 -0.025 0.000 1.048 13 K CA 0.955 57.216 56.287 -0.043 0.000 0.929 13 K CB -0.086 32.385 32.500 -0.048 0.000 0.713 13 K HN -0.021 nan 8.250 nan 0.000 0.439 14 L N 1.596 122.815 121.223 -0.006 0.000 2.017 14 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 14 L C 1.963 178.936 176.870 0.172 0.000 1.073 14 L CA 1.578 56.464 54.840 0.077 0.000 0.745 14 L CB -0.472 41.650 42.059 0.105 0.000 0.894 14 L HN 0.240 nan 8.230 nan 0.000 0.432 15 L N -1.420 119.901 121.223 0.163 0.000 2.093 15 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 15 L C 2.306 179.182 176.870 0.010 0.000 1.085 15 L CA 1.584 56.522 54.840 0.163 0.000 0.755 15 L CB -0.963 41.226 42.059 0.217 0.000 0.904 15 L HN 0.274 nan 8.230 nan 0.000 0.435 16 T N -0.458 114.094 114.554 -0.003 0.000 2.720 16 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 16 T C 1.681 176.312 174.700 -0.115 0.000 1.037 16 T CA 1.482 63.550 62.100 -0.053 0.000 1.144 16 T CB -0.282 68.569 68.868 -0.029 0.000 0.864 16 T HN 0.286 nan 8.240 nan 0.000 0.444 17 N N 0.524 119.155 118.700 -0.115 0.000 2.069 17 N HA -0.075 4.664 4.740 -0.001 0.000 0.191 17 N C 1.611 176.939 175.510 -0.302 0.000 1.031 17 N CA 1.321 54.255 53.050 -0.193 0.000 0.852 17 N CB -0.624 37.729 38.487 -0.223 0.000 1.018 17 N HN 0.472 nan 8.380 nan 0.000 0.423 18 Y N 0.999 121.050 120.300 -0.416 0.000 2.145 18 Y HA -0.074 4.475 4.550 -0.001 0.000 0.286 18 Y C 2.403 177.665 175.900 -1.064 0.000 1.145 18 Y CA 1.377 59.008 58.100 -0.782 0.000 1.148 18 Y CB -0.546 37.235 38.460 -1.132 0.000 0.981 18 Y HN 0.062 nan 8.280 nan 0.000 0.507 19 A N -1.044 121.291 122.820 -0.809 0.000 1.930 19 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 19 A C 2.359 179.797 177.584 -0.243 0.000 1.175 19 A CA 1.909 53.559 52.037 -0.645 0.000 0.627 19 A CB -0.923 17.896 19.000 -0.302 0.000 0.815 19 A HN 0.368 nan 8.150 nan 0.000 0.443 20 S N -0.548 115.036 115.700 -0.193 0.000 2.447 20 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 20 S C 1.385 175.932 174.600 -0.090 0.000 1.006 20 S CA 1.340 59.477 58.200 -0.105 0.000 0.957 20 S CB -0.237 62.908 63.200 -0.092 0.000 0.773 20 S HN 0.667 nan 8.310 nan 0.000 0.507 21 D N 1.053 121.374 120.400 -0.132 0.000 2.349 21 D HA 0.034 4.673 4.640 -0.001 0.000 0.214 21 D C -0.059 176.235 176.300 -0.011 0.000 1.063 21 D CA 0.002 53.950 54.000 -0.086 0.000 0.847 21 D CB 0.094 40.811 40.800 -0.139 0.000 0.933 21 D HN 0.096 nan 8.370 nan 0.000 0.513 22 D N 0.256 120.671 120.400 0.025 0.000 2.325 22 D HA -0.003 4.637 4.640 -0.001 0.000 0.251 22 D C 0.333 176.705 176.300 0.120 0.000 1.196 22 D CA -0.142 53.957 54.000 0.164 0.000 0.866 22 D CB 1.435 42.441 40.800 0.344 0.000 1.101 22 D HN -0.167 nan 8.370 nan 0.000 0.476 23 V N 3.952 123.931 119.914 0.108 0.000 3.170 23 V HA -0.012 4.108 4.120 -0.001 0.000 0.354 23 V C 0.943 177.081 176.094 0.073 0.000 1.350 23 V CA 0.044 62.388 62.300 0.074 0.000 1.244 23 V CB -0.872 30.985 31.823 0.056 0.000 1.222 23 V HN 0.676 nan 8.190 nan 0.000 0.478 24 S N 1.337 117.092 115.700 0.090 0.000 2.540 24 S HA -0.032 4.437 4.470 -0.001 0.000 0.272 24 S C 0.134 174.770 174.600 0.060 0.000 1.357 24 S CA 0.100 58.344 58.200 0.074 0.000 1.011 24 S CB 0.400 63.649 63.200 0.082 0.000 0.852 24 S HN 0.689 nan 8.310 nan 0.000 0.535 25 D N -0.111 120.322 120.400 0.054 0.000 2.432 25 D HA 0.151 4.790 4.640 -0.001 0.000 0.258 25 D C 1.461 177.795 176.300 0.056 0.000 1.146 25 D CA -0.563 53.468 54.000 0.051 0.000 1.015 25 D CB 0.282 41.110 40.800 0.047 0.000 1.107 25 D HN 0.595 nan 8.370 nan 0.000 0.529 26 Q N -0.032 119.800 119.800 0.053 0.000 2.364 26 Q HA -0.180 4.160 4.340 -0.001 0.000 0.209 26 Q C -0.073 175.968 176.000 0.068 0.000 0.977 26 Q CA 1.416 57.252 55.803 0.054 0.000 0.885 26 Q CB -0.397 28.368 28.738 0.045 0.000 0.941 26 Q HN 0.509 nan 8.270 nan 0.000 0.464 27 D N 0.392 120.839 120.400 0.079 0.000 2.340 27 D HA 0.134 4.773 4.640 -0.001 0.000 0.220 27 D C -0.277 176.096 176.300 0.123 0.000 1.039 27 D CA 0.136 54.203 54.000 0.111 0.000 0.866 27 D CB 0.788 41.663 40.800 0.124 0.000 0.913 27 D HN 0.019 nan 8.370 nan 0.000 0.523 28 V N 1.308 121.273 119.914 0.086 0.000 2.407 28 V HA 0.138 4.257 4.120 -0.001 0.000 0.291 28 V C 0.073 176.205 176.094 0.062 0.000 1.018 28 V CA -1.005 61.333 62.300 0.063 0.000 0.842 28 V CB 2.456 34.300 31.823 0.035 0.000 0.996 28 V HN -0.090 nan 8.190 nan 0.000 0.426 29 E N 3.590 123.827 120.200 0.062 0.000 2.316 29 E HA 0.364 4.713 4.350 -0.001 0.000 0.275 29 E C -0.968 175.671 176.600 0.064 0.000 1.029 29 E CA -0.407 56.032 56.400 0.065 0.000 0.871 29 E CB 1.485 31.226 29.700 0.068 0.000 1.022 29 E HN 0.500 nan 8.360 nan 0.000 0.418 30 V N 5.628 125.599 119.914 0.096 0.000 2.385 30 V HA 0.134 4.253 4.120 -0.001 0.000 0.269 30 V C -0.075 176.104 176.094 0.141 0.000 1.043 30 V CA -0.294 62.098 62.300 0.154 0.000 0.906 30 V CB 0.995 32.940 31.823 0.203 0.000 0.995 30 V HN 0.693 nan 8.190 nan 0.000 0.467 31 Q N 3.839 123.727 119.800 0.147 0.000 2.312 31 Q HA 0.648 4.988 4.340 -0.001 0.000 0.263 31 Q C -1.155 174.947 176.000 0.170 0.000 0.995 31 Q CA -0.904 54.968 55.803 0.116 0.000 0.853 31 Q CB 2.913 31.687 28.738 0.059 0.000 1.300 31 Q HN 0.570 nan 8.270 nan 0.000 0.448 32 L N 3.587 124.886 121.223 0.126 0.000 2.305 32 L HA 0.539 4.878 4.340 -0.001 0.000 0.284 32 L C -1.478 175.451 176.870 0.099 0.000 1.013 32 L CA -0.208 54.709 54.840 0.129 0.000 0.819 32 L CB 1.115 43.230 42.059 0.094 0.000 1.227 32 L HN 0.581 nan 8.230 nan 0.000 0.417 33 I N 6.816 127.447 120.570 0.101 0.000 2.410 33 I HA 0.354 4.523 4.170 -0.001 0.000 0.286 33 I C -1.057 175.112 176.117 0.087 0.000 1.009 33 I CA -0.475 60.860 61.300 0.059 0.000 1.111 33 I CB 1.431 39.434 38.000 0.005 0.000 1.262 33 I HN 0.441 nan 8.210 nan 0.000 0.443 34 L N 5.617 126.894 121.223 0.091 0.000 2.353 34 L HA 0.421 4.760 4.340 -0.001 0.000 0.270 34 L C -0.748 176.119 176.870 -0.005 0.000 1.003 34 L CA -0.428 54.505 54.840 0.155 0.000 0.862 34 L CB 1.511 43.726 42.059 0.260 0.000 1.221 34 L HN 0.493 nan 8.230 nan 0.000 0.430 35 D N 1.892 122.153 120.400 -0.232 0.000 2.454 35 D HA 0.140 4.780 4.640 -0.001 0.000 0.225 35 D C 1.129 177.259 176.300 -0.283 0.000 1.081 35 D CA -0.318 53.565 54.000 -0.194 0.000 0.864 35 D CB 1.581 42.294 40.800 -0.144 0.000 1.040 35 D HN 0.583 nan 8.370 nan 0.000 0.517 36 T N -0.401 114.120 114.554 -0.055 0.000 3.100 36 T HA -0.053 4.297 4.350 -0.001 0.000 0.253 36 T C 1.346 176.045 174.700 -0.001 0.000 1.118 36 T CA 0.493 62.625 62.100 0.052 0.000 1.058 36 T CB 0.311 69.254 68.868 0.124 0.000 0.953 36 T HN 0.210 nan 8.240 nan 0.000 0.515 37 E N 1.910 122.082 120.200 -0.047 0.000 2.021 37 E HA 0.067 4.416 4.350 -0.001 0.000 0.189 37 E C 2.109 178.652 176.600 -0.095 0.000 0.980 37 E CA 0.587 56.959 56.400 -0.046 0.000 0.803 37 E CB -0.237 29.444 29.700 -0.031 0.000 0.766 37 E HN 0.720 nan 8.360 nan 0.000 0.449 38 R N -0.042 120.356 120.500 -0.169 0.000 2.334 38 R HA 0.281 4.621 4.340 -0.001 0.000 0.216 38 R C 0.145 176.070 176.300 -0.625 0.000 0.905 38 R CA 0.382 56.299 56.100 -0.305 0.000 1.064 38 R CB 0.211 30.399 30.300 -0.187 0.000 1.046 38 R HN 0.251 nan 8.270 nan 0.000 0.508 39 N N 2.151 120.572 118.700 -0.463 0.000 2.708 39 N HA -0.173 4.566 4.740 -0.001 0.000 0.255 39 N C -1.485 173.648 175.510 -0.628 0.000 1.046 39 N CA 0.941 53.745 53.050 -0.409 0.000 0.715 39 N CB -0.883 37.585 38.487 -0.031 0.000 0.895 39 N HN 0.376 nan 8.380 nan 0.000 0.545 40 H N 0.533 119.206 119.070 -0.660 0.000 2.609 40 H HA 0.434 4.989 4.556 -0.001 0.000 0.344 40 H C -0.502 174.368 175.328 -0.763 0.000 1.040 40 H CA -0.068 55.717 56.048 -0.439 0.000 1.216 40 H CB 0.824 30.445 29.762 -0.234 0.000 1.529 40 H HN 0.134 nan 8.280 nan 0.000 0.519 41 Y N 1.286 121.643 120.300 0.095 0.000 2.386 41 Y HA 0.351 4.901 4.550 -0.001 0.000 0.334 41 Y C -0.006 175.891 175.900 -0.004 0.000 1.002 41 Y CA -0.645 57.501 58.100 0.076 0.000 1.068 41 Y CB 2.066 40.632 38.460 0.175 0.000 1.203 41 Y HN 0.448 nan 8.280 nan 0.000 0.443 42 Q N 1.980 121.836 119.800 0.094 0.000 2.421 42 Q HA 0.383 4.722 4.340 -0.001 0.000 0.280 42 Q C -1.556 174.548 176.000 0.172 0.000 1.085 42 Q CA -0.920 54.896 55.803 0.021 0.000 0.807 42 Q CB 3.048 31.691 28.738 -0.158 0.000 1.405 42 Q HN 0.706 nan 8.270 nan 0.000 0.419 46 V N 1.419 121.271 119.914 -0.103 0.000 2.488 46 V HA 0.935 5.055 4.120 -0.001 0.000 0.293 46 V C 0.402 176.498 176.094 0.004 0.000 1.027 46 V CA -0.242 62.029 62.300 -0.049 0.000 0.862 46 V CB 0.995 32.829 31.823 0.019 0.000 1.008 46 V HN 0.995 nan 8.190 nan 0.000 0.428 47 G N 3.524 112.288 108.800 -0.060 0.000 2.498 47 G HA2 0.420 4.380 3.960 -0.001 0.000 0.181 47 G HA3 0.420 4.380 3.960 -0.001 0.000 0.181 47 G C -2.527 172.214 174.900 -0.266 0.000 1.169 47 G CA -0.432 44.673 45.100 0.008 0.000 0.992 47 G HN 0.458 nan 8.290 nan 0.000 0.490 48 W N 0.044 121.362 121.300 0.030 0.000 3.127 48 W HA 0.727 5.387 4.660 -0.001 0.000 0.330 48 W C -0.584 175.946 176.519 0.018 0.000 1.187 48 W CA -0.512 56.848 57.345 0.024 0.000 1.198 48 W CB 2.312 31.785 29.460 0.020 0.000 1.408 48 W HN 0.445 nan 8.180 nan 0.000 0.529 49 Q N 2.413 122.351 119.800 0.230 0.000 2.464 49 Q HA 0.444 4.783 4.340 -0.001 0.000 0.256 49 Q C 0.619 176.724 176.000 0.175 0.000 1.020 49 Q CA 0.588 56.480 55.803 0.149 0.000 0.716 49 Q CB 1.057 29.837 28.738 0.070 0.000 1.230 49 Q HN 0.818 nan 8.270 nan 0.000 0.494 50 G N 3.353 112.250 108.800 0.163 0.000 2.622 50 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.307 50 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.307 50 G C 0.438 175.466 174.900 0.214 0.000 1.226 50 G CA 0.412 45.594 45.100 0.135 0.000 0.997 50 G HN 0.603 nan 8.290 nan 0.000 0.551 51 L N 1.906 123.246 121.223 0.195 0.000 2.611 51 L HA 0.242 4.582 4.340 -0.001 0.000 0.229 51 L C 0.565 177.677 176.870 0.403 0.000 1.137 51 L CA -0.207 54.793 54.840 0.266 0.000 0.901 51 L CB -0.263 41.878 42.059 0.137 0.000 1.098 51 L HN 0.269 nan 8.230 nan 0.000 0.456 52 N N 1.486 120.366 118.700 0.300 0.000 2.419 52 N HA 0.137 4.876 4.740 -0.001 0.000 0.264 52 N C -0.097 175.353 175.510 -0.100 0.000 1.031 52 N CA -0.347 52.773 53.050 0.117 0.000 0.951 52 N CB 1.275 39.789 38.487 0.045 0.000 1.101 52 N HN -0.038 nan 8.380 nan 0.000 0.488 53 R N 2.781 123.000 120.500 -0.468 0.000 2.401 53 R HA 0.204 4.543 4.340 -0.001 0.000 0.299 53 R C -0.556 175.439 176.300 -0.509 0.000 1.064 53 R CA -0.046 55.426 56.100 -1.046 0.000 1.000 53 R CB 0.079 29.829 30.300 -0.917 0.000 0.973 53 R HN 0.404 nan 8.270 nan 0.000 0.438 54 I N 6.477 126.756 120.570 -0.485 0.000 2.312 54 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 54 I C -0.937 175.079 176.117 -0.168 0.000 1.008 54 I CA -0.483 60.672 61.300 -0.241 0.000 1.226 54 I CB 0.554 38.451 38.000 -0.170 0.000 1.371 54 I HN 0.668 nan 8.210 nan 0.000 0.468 55 Y N 8.164 128.323 120.300 -0.235 0.000 2.294 55 Y HA 0.484 5.033 4.550 -0.000 0.000 0.329 55 Y C -0.654 175.151 175.900 -0.160 0.000 1.135 55 Y CA -0.766 57.219 58.100 -0.191 0.000 1.213 55 Y CB 0.778 39.125 38.460 -0.188 0.000 1.141 55 Y HN 0.703 nan 8.280 nan 0.000 0.446 56 R N 3.463 123.623 120.500 -0.567 0.000 2.668 56 R HA 0.723 5.063 4.340 -0.001 0.000 0.272 56 R C -1.930 174.076 176.300 -0.489 0.000 1.019 56 R CA -0.900 54.940 56.100 -0.434 0.000 0.894 56 R CB 1.066 31.189 30.300 -0.294 0.000 1.228 56 R HN 0.570 nan 8.270 nan 0.000 0.460 57 C N 3.301 122.377 119.300 -0.374 0.000 2.285 57 C HA 0.425 4.884 4.460 -0.001 0.000 0.335 57 C C 1.490 176.264 174.990 -0.360 0.000 1.267 57 C CA -0.392 58.430 59.018 -0.327 0.000 1.762 57 C CB 0.394 28.024 27.740 -0.184 0.000 2.365 57 C HN 0.732 nan 8.230 nan 0.000 0.527 58 V N 6.361 125.948 119.914 -0.546 0.000 2.379 58 V HA 0.153 4.272 4.120 -0.001 0.000 0.243 58 V C 0.720 176.541 176.094 -0.455 0.000 1.035 58 V CA 1.205 63.090 62.300 -0.692 0.000 1.035 58 V CB -0.335 30.594 31.823 -1.489 0.000 0.673 58 V HN 0.790 nan 8.190 nan 0.000 0.457 59 I N -0.857 119.540 120.570 -0.289 0.000 2.582 59 I HA 0.454 4.623 4.170 -0.001 0.000 0.292 59 I C -0.879 175.190 176.117 -0.081 0.000 1.066 59 I CA -0.487 60.701 61.300 -0.187 0.000 1.053 59 I CB 2.336 40.249 38.000 -0.145 0.000 1.241 59 I HN 0.193 nan 8.210 nan 0.000 0.421 60 H N 5.422 124.326 119.070 -0.277 0.000 2.689 60 H HA 0.586 5.141 4.556 -0.001 0.000 0.346 60 H C -1.825 173.377 175.328 -0.210 0.000 1.037 60 H CA -0.576 55.390 56.048 -0.136 0.000 1.234 60 H CB 1.410 31.119 29.762 -0.088 0.000 1.572 60 H HN 0.361 nan 8.280 nan 0.000 0.524 61 F N 2.962 123.187 119.950 0.459 0.000 2.520 61 F HA 0.288 4.814 4.527 -0.001 0.000 0.322 61 F C -0.254 175.875 175.800 0.549 0.000 1.103 61 F CA -0.709 57.539 58.000 0.413 0.000 0.926 61 F CB 1.773 40.935 39.000 0.270 0.000 1.154 61 F HN 0.521 nan 8.300 nan 0.000 0.453 62 D N 2.723 123.522 120.400 0.665 0.000 2.272 62 D HA 0.575 5.214 4.640 -0.001 0.000 0.247 62 D C -0.497 176.053 176.300 0.417 0.000 0.990 62 D CA -0.163 54.128 54.000 0.486 0.000 0.931 62 D CB 2.470 43.446 40.800 0.293 0.000 1.195 62 D HN 0.274 nan 8.370 nan 0.000 0.477 63 I N 0.899 121.649 120.570 0.300 0.000 2.436 63 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 63 I C -0.207 175.981 176.117 0.120 0.000 1.010 63 I CA -0.559 60.894 61.300 0.256 0.000 1.098 63 I CB 1.354 39.516 38.000 0.271 0.000 1.266 63 I HN -0.076 nan 8.210 nan 0.000 0.434 64 K N 5.377 125.859 120.400 0.136 0.000 2.565 64 K HA 0.244 4.563 4.320 -0.001 0.000 0.249 64 K C -1.229 175.463 176.600 0.152 0.000 0.958 64 K CA -0.813 55.487 56.287 0.021 0.000 0.806 64 K CB 1.758 34.090 32.500 -0.281 0.000 1.194 64 K HN 0.552 nan 8.250 nan 0.000 0.434 65 D N 2.079 122.539 120.400 0.100 0.000 2.697 65 D HA -0.203 4.436 4.640 -0.001 0.000 0.235 65 D C 0.765 177.159 176.300 0.156 0.000 1.167 65 D CA 1.865 55.934 54.000 0.115 0.000 0.656 65 D CB -0.859 40.014 40.800 0.122 0.000 1.025 65 D HN 1.131 nan 8.370 nan 0.000 0.419 66 G N -0.503 108.391 108.800 0.157 0.000 2.162 66 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.260 66 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.260 66 G C 0.252 175.334 174.900 0.303 0.000 0.976 66 G CA 0.904 46.111 45.100 0.178 0.000 0.655 66 G HN 0.519 nan 8.290 nan 0.000 0.533 67 K N -0.537 120.059 120.400 0.326 0.000 2.385 67 K HA 0.690 5.009 4.320 -0.001 0.000 0.248 67 K C -0.294 176.515 176.600 0.348 0.000 0.955 67 K CA -1.071 55.401 56.287 0.308 0.000 0.816 67 K CB 2.129 34.777 32.500 0.247 0.000 1.250 67 K HN 0.121 nan 8.250 nan 0.000 0.434 68 I N 1.719 122.381 120.570 0.154 0.000 2.315 68 I HA 0.201 4.370 4.170 -0.001 0.000 0.291 68 I C -0.889 175.398 176.117 0.284 0.000 1.006 68 I CA -0.536 60.864 61.300 0.165 0.000 1.265 68 I CB 0.486 38.394 38.000 -0.154 0.000 1.387 68 I HN 0.318 nan 8.210 nan 0.000 0.475 69 W N 7.256 128.652 121.300 0.160 0.000 2.349 69 W HA 0.401 5.061 4.660 -0.000 0.000 0.309 69 W C -0.445 176.212 176.519 0.231 0.000 1.083 69 W CA -0.746 56.685 57.345 0.144 0.000 1.224 69 W CB 0.954 30.475 29.460 0.102 0.000 1.256 69 W HN 0.205 nan 8.180 nan 0.000 0.461 70 L N 4.610 125.999 121.223 0.277 0.000 2.283 70 L HA 0.202 4.541 4.340 -0.001 0.000 0.287 70 L C 0.939 177.798 176.870 -0.019 0.000 1.073 70 L CA 0.574 55.447 54.840 0.055 0.000 0.822 70 L CB 0.769 42.792 42.059 -0.059 0.000 1.186 70 L HN 0.461 nan 8.230 nan 0.000 0.436 71 Q N 2.829 122.573 119.800 -0.093 0.000 2.378 71 Q HA 0.175 4.515 4.340 -0.001 0.000 0.216 71 Q C -0.212 175.682 176.000 -0.178 0.000 0.892 71 Q CA 0.249 55.958 55.803 -0.156 0.000 0.931 71 Q CB 0.915 29.390 28.738 -0.439 0.000 1.086 71 Q HN 0.761 nan 8.270 nan 0.000 0.528 72 Q N 0.483 120.173 119.800 -0.184 0.000 2.403 72 Q HA 0.396 4.735 4.340 -0.001 0.000 0.267 72 Q C -2.031 173.843 176.000 -0.210 0.000 0.991 72 Q CA -0.380 55.326 55.803 -0.161 0.000 0.906 72 Q CB 1.383 30.051 28.738 -0.116 0.000 1.422 72 Q HN -0.026 nan 8.270 nan 0.000 0.400 73 N N 3.900 122.489 118.700 -0.185 0.000 2.629 73 N HA 0.278 5.018 4.740 -0.001 0.000 0.277 73 N C -1.144 174.270 175.510 -0.160 0.000 1.188 73 N CA -0.214 52.720 53.050 -0.193 0.000 0.835 73 N CB 0.830 39.215 38.487 -0.170 0.000 1.420 73 N HN 0.784 nan 8.380 nan 0.000 0.542 74 L N 0.776 121.881 121.223 -0.197 0.000 2.592 74 L HA 0.157 4.497 4.340 -0.001 0.000 0.227 74 L C 1.122 177.912 176.870 -0.133 0.000 1.127 74 L CA 0.285 55.022 54.840 -0.172 0.000 0.884 74 L CB -0.368 41.557 42.059 -0.222 0.000 1.065 74 L HN 0.607 nan 8.230 nan 0.000 0.457 75 T N -3.211 111.275 114.554 -0.113 0.000 2.816 75 T HA 0.059 4.408 4.350 -0.001 0.000 0.282 75 T C 0.655 175.357 174.700 0.005 0.000 0.993 75 T CA -0.459 61.629 62.100 -0.020 0.000 0.994 75 T CB 1.166 70.068 68.868 0.057 0.000 1.025 75 T HN 0.204 nan 8.240 nan 0.000 0.529 76 D N -0.586 119.841 120.400 0.045 0.000 2.370 76 D HA 0.150 4.789 4.640 -0.001 0.000 0.230 76 D C 0.545 176.887 176.300 0.069 0.000 1.143 76 D CA -0.359 53.667 54.000 0.044 0.000 0.834 76 D CB -0.140 40.685 40.800 0.041 0.000 0.944 76 D HN 0.474 nan 8.370 nan 0.000 0.504 77 R N -0.701 119.857 120.500 0.095 0.000 3.006 77 R HA 0.474 4.813 4.340 -0.001 0.000 0.235 77 R C -0.451 175.908 176.300 0.098 0.000 1.362 77 R CA -0.940 55.236 56.100 0.127 0.000 1.067 77 R CB 0.666 31.109 30.300 0.238 0.000 1.396 77 R HN -0.120 nan 8.270 nan 0.000 0.504 78 N N 1.562 120.332 118.700 0.118 0.000 2.904 78 N HA 0.186 4.925 4.740 -0.001 0.000 0.257 78 N C -2.133 173.453 175.510 0.127 0.000 1.363 78 N CA -2.026 51.079 53.050 0.090 0.000 0.856 78 N CB 1.067 39.603 38.487 0.083 0.000 1.166 78 N HN 0.277 nan 8.380 nan 0.000 0.499 79 P HA -0.089 nan 4.420 nan 0.000 0.220 79 P C 1.064 178.505 177.300 0.235 0.000 1.148 79 P CA 0.763 64.008 63.100 0.243 0.000 0.803 79 P CB 0.381 32.217 31.700 0.227 0.000 0.782 80 A N 0.728 123.625 122.820 0.129 0.000 1.877 80 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 80 A C 2.288 179.919 177.584 0.078 0.000 1.186 80 A CA 1.471 53.531 52.037 0.039 0.000 0.620 80 A CB -1.055 17.796 19.000 -0.247 0.000 0.822 80 A HN 0.050 nan 8.150 nan 0.000 0.443 81 E N 0.001 120.270 120.200 0.114 0.000 2.204 81 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 81 E C 1.888 178.544 176.600 0.094 0.000 0.989 81 E CA 1.084 57.565 56.400 0.134 0.000 0.824 81 E CB -0.286 29.491 29.700 0.129 0.000 0.756 81 E HN 0.776 nan 8.360 nan 0.000 0.477 82 E N 0.562 120.823 120.200 0.101 0.000 2.077 82 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 82 E C 2.278 178.904 176.600 0.044 0.000 0.989 82 E CA 0.657 57.107 56.400 0.083 0.000 0.800 82 E CB -0.108 29.671 29.700 0.132 0.000 0.746 82 E HN 0.189 nan 8.360 nan 0.000 0.452 83 L N 0.902 122.141 121.223 0.027 0.000 2.083 83 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 83 L C 1.343 178.191 176.870 -0.036 0.000 1.083 83 L CA 0.362 55.169 54.840 -0.054 0.000 0.752 83 L CB -0.378 41.592 42.059 -0.148 0.000 0.899 83 L HN -0.021 nan 8.230 nan 0.000 0.433 88 V N 3.659 123.566 119.914 -0.011 0.000 2.488 88 V HA 0.373 4.493 4.120 -0.001 0.000 0.277 88 V C -1.625 174.462 176.094 -0.011 0.000 1.046 88 V CA -1.461 60.805 62.300 -0.057 0.000 0.986 88 V CB 1.325 32.989 31.823 -0.265 0.000 0.989 88 V HN 0.152 nan 8.190 nan 0.000 0.475 89 P HA 0.232 nan 4.420 nan 0.000 0.271 89 P C 0.583 177.900 177.300 0.028 0.000 1.218 89 P CA -0.319 62.799 63.100 0.031 0.000 0.780 89 P CB 0.847 32.578 31.700 0.051 0.000 0.901 90 R N 1.733 122.248 120.500 0.025 0.000 2.127 90 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 90 R C 2.006 178.347 176.300 0.069 0.000 1.134 90 R CA 1.693 57.829 56.100 0.060 0.000 0.975 90 R CB -0.297 29.928 30.300 -0.125 0.000 0.865 90 R HN 0.670 nan 8.270 nan 0.000 0.447 91 E N 0.540 120.751 120.200 0.019 0.000 2.338 91 E HA -0.170 4.180 4.350 -0.001 0.000 0.197 91 E C 0.244 176.861 176.600 0.028 0.000 1.007 91 E CA 1.114 57.523 56.400 0.015 0.000 0.849 91 E CB 0.054 29.758 29.700 0.007 0.000 0.774 91 E HN 0.195 nan 8.360 nan 0.000 0.506 92 D N 0.676 121.099 120.400 0.038 0.000 2.342 92 D HA 0.273 4.912 4.640 -0.001 0.000 0.221 92 D C -0.156 176.117 176.300 -0.045 0.000 1.101 92 D CA 0.053 54.077 54.000 0.040 0.000 0.837 92 D CB 0.324 41.193 40.800 0.115 0.000 0.938 92 D HN 0.236 nan 8.370 nan 0.000 0.508 93 I N 0.779 121.328 120.570 -0.035 0.000 2.378 93 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 93 I C -0.411 175.602 176.117 -0.174 0.000 0.992 93 I CA -0.862 60.383 61.300 -0.092 0.000 1.154 93 I CB 2.367 40.330 38.000 -0.063 0.000 1.315 93 I HN -0.397 nan 8.210 nan 0.000 0.448 94 V N 7.048 126.740 119.914 -0.370 0.000 2.417 94 V HA 0.317 4.436 4.120 -0.001 0.000 0.291 94 V C 0.216 176.010 176.094 -0.500 0.000 1.024 94 V CA -0.666 61.254 62.300 -0.633 0.000 0.861 94 V CB 1.870 32.800 31.823 -1.489 0.000 0.985 94 V HN 0.500 nan 8.190 nan 0.000 0.436 95 L N 4.677 125.670 121.223 -0.383 0.000 2.395 95 L HA 0.236 4.576 4.340 -0.001 0.000 0.268 95 L C 1.818 178.566 176.870 -0.203 0.000 1.223 95 L CA 0.099 54.778 54.840 -0.268 0.000 1.093 95 L CB 0.022 41.947 42.059 -0.224 0.000 1.349 95 L HN 0.917 nan 8.230 nan 0.000 0.427 96 G N 2.898 111.636 108.800 -0.104 0.000 2.462 96 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.220 96 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.220 96 G C 1.340 176.267 174.900 0.045 0.000 1.121 96 G CA 0.400 45.568 45.100 0.114 0.000 0.758 96 G HN 0.700 nan 8.290 nan 0.000 0.559 97 L N -1.418 119.789 121.223 -0.026 0.000 2.610 97 L HA 0.348 4.687 4.340 -0.001 0.000 0.232 97 L C 0.894 177.738 176.870 -0.044 0.000 1.149 97 L CA 0.077 54.891 54.840 -0.044 0.000 0.872 97 L CB -0.084 41.928 42.059 -0.078 0.000 0.992 97 L HN 0.209 nan 8.230 nan 0.000 0.447 98 Q N 1.472 121.240 119.800 -0.053 0.000 2.274 98 Q HA 0.614 4.954 4.340 -0.001 0.000 0.260 98 Q C -0.303 175.672 176.000 -0.042 0.000 0.974 98 Q CA -0.435 55.334 55.803 -0.058 0.000 0.876 98 Q CB 2.042 30.729 28.738 -0.085 0.000 1.297 98 Q HN 0.365 nan 8.270 nan 0.000 0.446 99 A N 4.930 127.731 122.820 -0.031 0.000 2.540 99 A HA 0.135 4.455 4.320 -0.001 0.000 0.239 99 A C -1.837 175.734 177.584 -0.022 0.000 1.061 99 A CA -0.891 51.160 52.037 0.023 0.000 0.758 99 A CB -0.210 18.867 19.000 0.129 0.000 0.991 99 A HN 0.798 nan 8.150 nan 0.000 0.502 100 P HA -0.239 nan 4.420 nan 0.000 0.217 100 P C 1.165 178.493 177.300 0.046 0.000 1.151 100 P CA 2.136 65.270 63.100 0.057 0.000 0.849 100 P CB -0.182 31.590 31.700 0.120 0.000 0.787 101 Y N -0.139 120.202 120.300 0.067 0.000 2.421 101 Y HA -0.017 4.532 4.550 -0.001 0.000 0.292 101 Y C 1.604 177.613 175.900 0.182 0.000 1.136 101 Y CA 1.001 59.164 58.100 0.105 0.000 1.255 101 Y CB -1.186 37.338 38.460 0.107 0.000 0.991 101 Y HN -0.131 nan 8.280 nan 0.000 0.552 102 K N 0.514 120.526 120.400 -0.646 0.000 2.228 102 K HA 0.008 4.328 4.320 -0.001 0.000 0.202 102 K C 2.074 178.636 176.600 -0.063 0.000 1.051 102 K CA 0.803 56.847 56.287 -0.405 0.000 0.960 102 K CB -0.066 32.153 32.500 -0.467 0.000 0.743 102 K HN 0.359 nan 8.250 nan 0.000 0.458 103 R N 1.298 121.727 120.500 -0.118 0.000 2.096 103 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 103 R C 2.339 178.563 176.300 -0.127 0.000 1.127 103 R CA 1.721 57.758 56.100 -0.105 0.000 0.968 103 R CB -0.237 29.981 30.300 -0.136 0.000 0.861 103 R HN 0.391 nan 8.270 nan 0.000 0.440 104 Q N -0.526 119.132 119.800 -0.237 0.000 2.437 104 Q HA -0.140 4.200 4.340 -0.001 0.000 0.210 104 Q C 0.628 176.363 176.000 -0.441 0.000 0.972 104 Q CA 1.356 56.939 55.803 -0.367 0.000 0.903 104 Q CB -0.007 28.438 28.738 -0.487 0.000 0.967 104 Q HN 0.444 nan 8.270 nan 0.000 0.486 105 Y N 1.484 121.754 120.300 -0.050 0.000 2.481 105 Y HA 0.126 4.676 4.550 -0.001 0.000 0.258 105 Y C 1.489 177.358 175.900 -0.052 0.000 1.103 105 Y CA 0.305 58.379 58.100 -0.044 0.000 1.287 105 Y CB 0.037 38.471 38.460 -0.042 0.000 1.108 105 Y HN 0.173 nan 8.280 nan 0.000 0.529 106 T N -1.804 112.789 114.554 0.066 0.000 2.701 106 T HA 0.174 4.524 4.350 -0.001 0.000 0.303 106 T C 1.074 175.744 174.700 -0.051 0.000 1.030 106 T CA 0.324 62.444 62.100 0.033 0.000 1.010 106 T CB 0.571 69.497 68.868 0.096 0.000 1.007 106 T HN 0.370 nan 8.240 nan 0.000 0.532 107 D N -0.832 119.468 120.400 -0.166 0.000 2.328 107 D HA 0.319 4.959 4.640 -0.001 0.000 0.221 107 D C 0.315 176.321 176.300 -0.489 0.000 1.072 107 D CA -0.138 53.664 54.000 -0.331 0.000 0.850 107 D CB -0.476 40.064 40.800 -0.433 0.000 0.922 107 D HN 0.595 nan 8.370 nan 0.000 0.516 108 Y N -0.409 119.850 120.300 -0.068 0.000 2.862 108 Y HA 0.616 5.165 4.550 -0.001 0.000 0.347 108 Y C 1.510 177.344 175.900 -0.109 0.000 1.234 108 Y CA -0.614 57.433 58.100 -0.088 0.000 1.204 108 Y CB 0.668 39.066 38.460 -0.104 0.000 1.464 108 Y HN 0.109 nan 8.280 nan 0.000 0.710 109 G N -0.489 108.336 108.800 0.041 0.000 2.601 109 G HA2 0.558 4.518 3.960 -0.001 0.000 0.317 109 G HA3 0.558 4.518 3.960 -0.001 0.000 0.317 109 G C -1.202 173.621 174.900 -0.129 0.000 1.246 109 G CA -0.554 44.515 45.100 -0.053 0.000 1.012 109 G HN 0.608 nan 8.290 nan 0.000 0.494 110 V N -2.596 117.250 119.914 -0.113 0.000 3.019 110 V HA 0.887 5.007 4.120 -0.001 0.000 0.317 110 V C 0.897 176.951 176.094 -0.067 0.000 1.094 110 V CA -0.482 61.741 62.300 -0.128 0.000 1.000 110 V CB 0.890 32.667 31.823 -0.077 0.000 1.060 110 V HN 1.593 nan 8.190 nan 0.000 0.443 111 A N 0.000 122.824 122.820 0.006 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 111 A CA 0.000 52.184 52.037 0.245 0.000 0.836 111 A CB 0.000 19.221 19.000 0.368 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486