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 3nru_1_A DATA FIRST_RESID 32 DATA SEQUENCE EVLLLDSKAX XXXXEWISSP PNGWEEISGL DENYTPIRTY QVcQVMEPNQ DATA SEQUENCE NNWLRTNWIS KGNAQRIFVE LKFTLRDcNS LPGVLGTcKE TFNLYYYETD DATA SEQUENCE YDTGRNIREN LYVKIDTIAA DESFTXXXXX XXXXKLNTEV REIGPLSKKG DATA SEQUENCE FYLAFQDVGA cIALVSVKVY YKK 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.500 176.600 -0.167 0.000 1.382 32 E CA 0.000 56.327 56.400 -0.122 0.000 0.976 32 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 33 V N 3.515 123.252 119.914 -0.294 0.000 2.334 33 V HA 0.420 4.536 4.120 -0.007 0.000 0.281 33 V C -0.090 175.933 176.094 -0.118 0.000 1.016 33 V CA -0.422 61.687 62.300 -0.318 0.000 0.832 33 V CB 1.227 32.653 31.823 -0.661 0.000 0.999 33 V HN 0.187 nan 8.190 nan 0.000 0.439 34 L N 5.494 126.720 121.223 0.006 0.000 2.319 34 L HA 0.339 4.675 4.340 -0.007 0.000 0.280 34 L C 0.988 177.940 176.870 0.136 0.000 1.099 34 L CA 0.013 54.919 54.840 0.110 0.000 0.828 34 L CB 1.101 43.204 42.059 0.073 0.000 1.150 34 L HN 0.625 nan 8.230 nan 0.000 0.442 35 L N 4.035 125.371 121.223 0.189 0.000 2.357 35 L HA 0.210 4.545 4.340 -0.007 0.000 0.211 35 L C -0.111 176.812 176.870 0.088 0.000 1.075 35 L CA 0.414 55.340 54.840 0.142 0.000 0.830 35 L CB 0.311 42.470 42.059 0.168 0.000 0.996 35 L HN 0.415 nan 8.230 nan 0.000 0.467 36 L N -0.633 120.670 121.223 0.133 0.000 2.482 36 L HA 0.549 4.885 4.340 -0.007 0.000 0.263 36 L C -2.009 174.970 176.870 0.182 0.000 0.957 36 L CA -0.232 54.691 54.840 0.138 0.000 0.836 36 L CB 2.154 44.281 42.059 0.113 0.000 1.324 36 L HN -0.216 nan 8.230 nan 0.000 0.406 37 D N 1.217 121.720 120.400 0.172 0.000 2.479 37 D HA 0.270 4.906 4.640 -0.007 0.000 0.246 37 D C 0.487 176.884 176.300 0.161 0.000 1.336 37 D CA 0.354 54.448 54.000 0.157 0.000 0.967 37 D CB 1.934 42.795 40.800 0.101 0.000 1.275 37 D HN 0.592 nan 8.370 nan 0.000 0.577 38 S N 2.829 118.646 115.700 0.196 0.000 2.515 38 S HA -0.038 4.428 4.470 -0.007 0.000 0.231 38 S C 1.086 175.715 174.600 0.048 0.000 0.987 38 S CA 0.539 58.825 58.200 0.144 0.000 0.936 38 S CB 0.058 63.369 63.200 0.185 0.000 0.766 38 S HN 0.403 nan 8.310 nan 0.000 0.528 39 K N 0.818 121.253 120.400 0.059 0.000 2.372 39 K HA 0.475 4.791 4.320 -0.007 0.000 0.200 39 K C 0.521 177.137 176.600 0.027 0.000 1.022 39 K CA 0.185 56.489 56.287 0.028 0.000 1.125 39 K CB 0.674 33.190 32.500 0.027 0.000 0.855 39 K HN 0.477 nan 8.250 nan 0.000 0.524 47 W N 1.307 122.722 121.300 0.193 0.000 2.124 47 W HA 0.408 5.063 4.660 -0.007 0.000 0.356 47 W C 0.834 177.383 176.519 0.050 0.000 1.302 47 W CA -0.826 56.548 57.345 0.047 0.000 1.293 47 W CB 0.118 29.462 29.460 -0.193 0.000 1.199 47 W HN 0.554 nan 8.180 nan 0.000 0.606 48 I N 1.886 122.598 120.570 0.237 0.000 2.395 48 I HA 0.092 4.257 4.170 -0.007 0.000 0.289 48 I C 0.296 176.487 176.117 0.123 0.000 1.023 48 I CA -0.642 60.743 61.300 0.141 0.000 1.350 48 I CB -0.015 38.020 38.000 0.059 0.000 1.409 48 I HN 0.065 nan 8.210 nan 0.000 0.507 49 S N 4.264 120.061 115.700 0.161 0.000 2.449 49 S HA 0.435 4.900 4.470 -0.007 0.000 0.310 49 S C -0.013 174.685 174.600 0.163 0.000 1.096 49 S CA -0.506 57.815 58.200 0.201 0.000 1.095 49 S CB 1.517 64.881 63.200 0.274 0.000 1.007 49 S HN 0.654 nan 8.310 nan 0.000 0.474 50 S N 4.584 120.394 115.700 0.184 0.000 2.774 50 S HA 0.535 5.001 4.470 -0.007 0.000 0.297 50 S C -2.813 171.904 174.600 0.195 0.000 1.143 50 S CA -1.594 56.684 58.200 0.130 0.000 1.090 50 S CB 0.673 63.890 63.200 0.029 0.000 1.019 50 S HN 0.411 nan 8.310 nan 0.000 0.482 51 P HA 0.329 nan 4.420 nan 0.000 0.274 51 P C -2.361 175.021 177.300 0.136 0.000 1.246 51 P CA -1.448 61.718 63.100 0.111 0.000 0.795 51 P CB 0.172 31.922 31.700 0.083 0.000 1.006 52 P HA -0.132 nan 4.420 nan 0.000 0.222 52 P C 0.886 178.260 177.300 0.123 0.000 1.147 52 P CA 1.437 64.612 63.100 0.125 0.000 0.790 52 P CB -0.451 31.305 31.700 0.092 0.000 0.780 53 N N -1.357 117.400 118.700 0.094 0.000 2.461 53 N HA 0.011 4.747 4.740 -0.007 0.000 0.188 53 N C 1.436 176.986 175.510 0.066 0.000 1.134 53 N CA 0.655 53.747 53.050 0.071 0.000 0.878 53 N CB -0.881 37.635 38.487 0.047 0.000 0.972 53 N HN 0.006 nan 8.380 nan 0.000 0.456 54 G N 0.203 109.062 108.800 0.099 0.000 2.672 54 G HA2 0.039 3.994 3.960 -0.007 0.000 0.200 54 G HA3 0.039 3.994 3.960 -0.007 0.000 0.200 54 G C -0.565 174.373 174.900 0.064 0.000 1.819 54 G CA -0.633 44.499 45.100 0.053 0.000 0.902 54 G HN 0.284 nan 8.290 nan 0.000 0.512 55 W N 1.933 123.288 121.300 0.091 0.000 2.322 55 W HA 0.472 5.127 4.660 -0.008 0.000 0.328 55 W C 0.356 176.978 176.519 0.173 0.000 1.395 55 W CA 0.117 57.538 57.345 0.125 0.000 1.267 55 W CB 0.344 29.895 29.460 0.150 0.000 1.259 55 W HN 0.228 nan 8.180 nan 0.000 0.560 56 E N 1.626 122.046 120.200 0.366 0.000 2.248 56 E HA 0.121 4.467 4.350 -0.007 0.000 0.267 56 E C -0.851 175.826 176.600 0.127 0.000 0.877 56 E CA -1.028 55.513 56.400 0.235 0.000 0.759 56 E CB 1.727 31.493 29.700 0.110 0.000 1.182 56 E HN 0.348 nan 8.360 nan 0.000 0.418 57 E N 3.266 123.450 120.200 -0.026 0.000 2.290 57 E HA 0.209 4.555 4.350 -0.007 0.000 0.277 57 E C -0.892 175.563 176.600 -0.242 0.000 1.035 57 E CA -0.005 56.136 56.400 -0.431 0.000 0.873 57 E CB 0.564 29.952 29.700 -0.520 0.000 1.029 57 E HN 0.380 nan 8.360 nan 0.000 0.419 58 I N 3.091 123.505 120.570 -0.261 0.000 2.478 58 I HA 0.183 4.349 4.170 -0.007 0.000 0.287 58 I C -0.429 175.593 176.117 -0.158 0.000 1.042 58 I CA -0.498 60.713 61.300 -0.149 0.000 1.067 58 I CB 2.076 40.025 38.000 -0.085 0.000 1.233 58 I HN 0.301 nan 8.210 nan 0.000 0.431 59 S N 2.979 118.605 115.700 -0.124 0.000 2.593 59 S HA 0.926 5.392 4.470 -0.007 0.000 0.297 59 S C 0.111 174.669 174.600 -0.069 0.000 1.112 59 S CA -0.556 57.579 58.200 -0.109 0.000 1.043 59 S CB 2.161 65.299 63.200 -0.104 0.000 1.054 59 S HN 0.866 nan 8.310 nan 0.000 0.516 60 G N 0.385 109.149 108.800 -0.060 0.000 2.731 60 G HA2 0.679 4.635 3.960 -0.007 0.000 0.309 60 G HA3 0.679 4.635 3.960 -0.007 0.000 0.309 60 G C -2.070 172.810 174.900 -0.032 0.000 1.273 60 G CA -0.659 44.417 45.100 -0.041 0.000 0.798 60 G HN 0.584 nan 8.290 nan 0.000 0.509 61 L N 0.349 121.553 121.223 -0.032 0.000 2.370 61 L HA 0.424 4.760 4.340 -0.007 0.000 0.266 61 L C -0.714 176.110 176.870 -0.077 0.000 1.002 61 L CA -0.982 53.840 54.840 -0.031 0.000 0.818 61 L CB 2.261 44.325 42.059 0.008 0.000 1.325 61 L HN 0.403 nan 8.230 nan 0.000 0.418 62 D N 0.636 120.985 120.400 -0.084 0.000 2.352 62 D HA -0.034 4.601 4.640 -0.007 0.000 0.238 62 D C 1.099 177.257 176.300 -0.237 0.000 1.286 62 D CA 0.068 53.995 54.000 -0.120 0.000 0.923 62 D CB 0.823 41.574 40.800 -0.083 0.000 1.146 62 D HN 0.668 nan 8.370 nan 0.000 0.471 63 E N -0.110 119.962 120.200 -0.213 0.000 2.153 63 E HA -0.238 4.107 4.350 -0.007 0.000 0.194 63 E C 0.438 176.805 176.600 -0.388 0.000 0.988 63 E CA 1.007 57.239 56.400 -0.280 0.000 0.811 63 E CB -0.381 29.224 29.700 -0.158 0.000 0.746 63 E HN 0.390 nan 8.360 nan 0.000 0.466 64 N N -0.743 117.818 118.700 -0.232 0.000 2.321 64 N HA -0.006 4.730 4.740 -0.007 0.000 0.242 64 N C -0.867 174.685 175.510 0.071 0.000 1.141 64 N CA -0.477 52.522 53.050 -0.086 0.000 0.864 64 N CB -0.319 38.177 38.487 0.015 0.000 1.100 64 N HN 0.212 nan 8.380 nan 0.000 0.510 65 Y N -2.629 117.664 120.300 -0.013 0.000 4.668 65 Y HA -0.296 4.250 4.550 -0.006 0.000 0.234 65 Y C -0.253 175.638 175.900 -0.015 0.000 1.056 65 Y CA 0.755 58.847 58.100 -0.013 0.000 2.025 65 Y CB -2.821 35.632 38.460 -0.012 0.000 1.613 65 Y HN 0.123 nan 8.280 nan 0.000 0.653 66 T N 2.429 117.025 114.554 0.071 0.000 2.870 66 T HA 0.298 4.644 4.350 -0.007 0.000 0.300 66 T C -2.066 172.643 174.700 0.016 0.000 0.989 66 T CA -1.077 61.047 62.100 0.039 0.000 1.139 66 T CB 1.074 69.951 68.868 0.015 0.000 0.920 66 T HN -0.143 nan 8.240 nan 0.000 0.537 67 P HA 0.202 nan 4.420 nan 0.000 0.265 67 P C -0.602 176.681 177.300 -0.029 0.000 1.193 67 P CA -0.018 63.075 63.100 -0.011 0.000 0.765 67 P CB 0.273 31.963 31.700 -0.017 0.000 0.823 68 I N 3.991 124.535 120.570 -0.043 0.000 2.362 68 I HA 0.362 4.527 4.170 -0.007 0.000 0.289 68 I C 0.664 176.728 176.117 -0.088 0.000 0.994 68 I CA -0.495 60.773 61.300 -0.054 0.000 1.158 68 I CB 1.359 39.330 38.000 -0.047 0.000 1.315 68 I HN 0.076 nan 8.210 nan 0.000 0.451 69 R N 4.368 124.800 120.500 -0.113 0.000 2.288 69 R HA 0.434 4.770 4.340 -0.007 0.000 0.326 69 R C -0.351 175.825 176.300 -0.207 0.000 0.959 69 R CA -0.501 55.477 56.100 -0.204 0.000 0.834 69 R CB 1.782 31.937 30.300 -0.242 0.000 1.157 69 R HN 0.694 nan 8.270 nan 0.000 0.470 70 T N -0.724 113.687 114.554 -0.238 0.000 2.940 70 T HA 0.496 4.842 4.350 -0.007 0.000 0.288 70 T C -0.620 173.901 174.700 -0.298 0.000 1.033 70 T CA -0.620 61.397 62.100 -0.138 0.000 1.033 70 T CB 1.165 70.005 68.868 -0.048 0.000 1.079 70 T HN 0.351 nan 8.240 nan 0.000 0.496 71 Y N 0.508 120.835 120.300 0.045 0.000 2.350 71 Y HA 0.508 5.054 4.550 -0.007 0.000 0.338 71 Y C 0.393 176.477 175.900 0.307 0.000 0.961 71 Y CA -0.799 57.404 58.100 0.171 0.000 1.100 71 Y CB 2.185 40.735 38.460 0.151 0.000 1.179 71 Y HN 0.627 nan 8.280 nan 0.000 0.454 72 Q N 2.340 122.350 119.800 0.351 0.000 2.397 72 Q HA 0.796 5.131 4.340 -0.007 0.000 0.275 72 Q C -1.669 174.311 176.000 -0.034 0.000 1.090 72 Q CA -1.205 54.675 55.803 0.129 0.000 0.809 72 Q CB 3.702 32.464 28.738 0.040 0.000 1.362 72 Q HN 0.490 nan 8.270 nan 0.000 0.431 73 V N 0.610 120.354 119.914 -0.282 0.000 2.924 73 V HA 0.460 4.576 4.120 -0.007 0.000 0.300 73 V C -1.784 174.125 176.094 -0.307 0.000 1.227 73 V CA -0.351 61.710 62.300 -0.398 0.000 0.954 73 V CB 2.089 33.390 31.823 -0.870 0.000 1.055 73 V HN 1.018 nan 8.190 nan 0.000 0.429 74 c N 6.641 125.122 118.600 -0.198 0.000 3.235 74 c HA 0.391 4.957 4.570 -0.007 0.000 0.198 74 c C -0.132 173.899 174.090 -0.099 0.000 1.527 74 c CA -0.423 55.827 56.329 -0.133 0.000 1.167 74 c CB 0.090 42.550 42.510 -0.084 0.000 1.938 74 c HN 0.852 nan 8.230 nan 0.000 0.593 75 Q N 1.554 121.285 119.800 -0.115 0.000 3.150 75 Q HA 0.104 4.440 4.340 -0.007 0.000 0.297 75 Q C 1.350 177.316 176.000 -0.057 0.000 1.382 75 Q CA 0.105 55.862 55.803 -0.075 0.000 1.059 75 Q CB 0.715 29.408 28.738 -0.076 0.000 1.559 75 Q HN 0.830 nan 8.270 nan 0.000 0.548 76 V N -2.711 117.176 119.914 -0.045 0.000 3.406 76 V HA 0.094 4.210 4.120 -0.007 0.000 0.263 76 V C 1.327 177.411 176.094 -0.017 0.000 1.172 76 V CA 0.760 63.043 62.300 -0.030 0.000 1.140 76 V CB -0.259 31.549 31.823 -0.024 0.000 0.784 76 V HN 0.348 nan 8.190 nan 0.000 0.467 77 M N 0.154 119.744 119.600 -0.017 0.000 2.356 77 M HA 0.403 4.878 4.480 -0.007 0.000 0.262 77 M C -0.376 175.919 176.300 -0.008 0.000 1.097 77 M CA 0.178 55.472 55.300 -0.010 0.000 0.991 77 M CB 0.553 33.148 32.600 -0.009 0.000 1.450 77 M HN 0.279 nan 8.290 nan 0.000 0.495 78 E N 1.518 121.712 120.200 -0.011 0.000 2.176 78 E HA 0.342 4.688 4.350 -0.007 0.000 0.267 78 E C -2.359 174.240 176.600 -0.002 0.000 0.893 78 E CA -1.846 54.551 56.400 -0.006 0.000 0.761 78 E CB 1.106 30.801 29.700 -0.008 0.000 1.133 78 E HN -0.052 nan 8.360 nan 0.000 0.409 79 P HA 0.125 nan 4.420 nan 0.000 0.274 79 P C -0.879 176.429 177.300 0.013 0.000 1.237 79 P CA -0.351 62.754 63.100 0.008 0.000 0.793 79 P CB 0.367 32.073 31.700 0.009 0.000 0.977 80 N N -1.519 117.192 118.700 0.019 0.000 2.738 80 N HA -0.151 4.584 4.740 -0.007 0.000 0.249 80 N C -0.388 175.143 175.510 0.035 0.000 1.047 80 N CA 0.229 53.297 53.050 0.029 0.000 0.707 80 N CB -1.228 37.277 38.487 0.029 0.000 0.937 80 N HN 0.446 nan 8.380 nan 0.000 0.545 81 Q N 0.775 120.591 119.800 0.028 0.000 2.313 81 Q HA 0.224 4.559 4.340 -0.007 0.000 0.266 81 Q C 0.169 176.206 176.000 0.061 0.000 0.989 81 Q CA 0.434 56.253 55.803 0.027 0.000 0.890 81 Q CB 0.879 29.611 28.738 -0.010 0.000 1.200 81 Q HN 0.391 nan 8.270 nan 0.000 0.396 82 N N 2.972 121.732 118.700 0.099 0.000 2.711 82 N HA 0.089 4.825 4.740 -0.007 0.000 0.263 82 N C -1.548 174.131 175.510 0.282 0.000 1.667 82 N CA -0.199 52.966 53.050 0.192 0.000 0.785 82 N CB 0.362 38.981 38.487 0.220 0.000 1.231 82 N HN 0.291 nan 8.380 nan 0.000 0.503 83 N N 1.351 120.162 118.700 0.185 0.000 2.437 83 N HA 0.221 4.956 4.740 -0.007 0.000 0.259 83 N C -1.007 174.777 175.510 0.457 0.000 0.983 83 N CA -0.090 53.117 53.050 0.262 0.000 0.937 83 N CB 0.660 39.153 38.487 0.010 0.000 1.122 83 N HN 0.314 nan 8.380 nan 0.000 0.499 84 W N 2.030 123.504 121.300 0.290 0.000 2.520 84 W HA 0.504 5.160 4.660 -0.007 0.000 0.323 84 W C -0.152 176.399 176.519 0.053 0.000 1.062 84 W CA -0.693 56.735 57.345 0.139 0.000 1.215 84 W CB 1.018 30.418 29.460 -0.101 0.000 1.340 84 W HN 0.233 nan 8.180 nan 0.000 0.516 85 L N 4.398 125.577 121.223 -0.073 0.000 2.385 85 L HA 0.622 4.957 4.340 -0.007 0.000 0.273 85 L C -0.752 176.005 176.870 -0.189 0.000 0.990 85 L CA -1.082 53.601 54.840 -0.262 0.000 0.821 85 L CB 1.449 42.969 42.059 -0.897 0.000 1.279 85 L HN 0.464 nan 8.230 nan 0.000 0.412 86 R N 2.523 122.916 120.500 -0.178 0.000 2.561 86 R HA 0.580 4.916 4.340 -0.007 0.000 0.297 86 R C -0.547 175.494 176.300 -0.431 0.000 0.969 86 R CA -0.133 55.809 56.100 -0.264 0.000 0.879 86 R CB 1.598 31.787 30.300 -0.185 0.000 1.178 86 R HN 0.889 nan 8.270 nan 0.000 0.445 87 T N 0.854 114.977 114.554 -0.718 0.000 2.726 87 T HA 0.072 4.418 4.350 -0.007 0.000 0.294 87 T C 0.715 175.195 174.700 -0.367 0.000 1.013 87 T CA -0.745 60.591 62.100 -1.273 0.000 0.996 87 T CB 0.341 68.585 68.868 -1.041 0.000 1.016 87 T HN 0.720 nan 8.240 nan 0.000 0.529 88 N N -0.449 118.159 118.700 -0.154 0.000 2.307 88 N HA -0.088 4.648 4.740 -0.007 0.000 0.230 88 N C -0.416 175.176 175.510 0.137 0.000 1.297 88 N CA -0.505 52.669 53.050 0.208 0.000 0.884 88 N CB 0.067 38.725 38.487 0.286 0.000 1.115 88 N HN 0.871 nan 8.380 nan 0.000 0.436 89 W N 0.931 122.195 121.300 -0.059 0.000 2.223 89 W HA 0.304 4.960 4.660 -0.007 0.000 0.334 89 W C -0.472 175.817 176.519 -0.384 0.000 1.334 89 W CA -0.233 56.797 57.345 -0.526 0.000 1.246 89 W CB 0.106 29.305 29.460 -0.436 0.000 1.184 89 W HN 0.406 nan 8.180 nan 0.000 0.563 90 I N 6.418 126.245 120.570 -1.239 0.000 2.382 90 I HA 0.081 4.247 4.170 -0.007 0.000 0.286 90 I C 0.321 175.578 176.117 -1.433 0.000 1.002 90 I CA -0.830 59.806 61.300 -1.107 0.000 1.135 90 I CB 1.382 38.663 38.000 -1.199 0.000 1.288 90 I HN 0.307 nan 8.210 nan 0.000 0.448 91 S N 4.972 120.028 115.700 -1.073 0.000 2.549 91 S HA 0.095 4.561 4.470 -0.007 0.000 0.279 91 S C 1.231 175.627 174.600 -0.340 0.000 1.321 91 S CA -0.435 57.288 58.200 -0.796 0.000 1.054 91 S CB 0.563 63.580 63.200 -0.305 0.000 0.899 91 S HN 0.791 nan 8.310 nan 0.000 0.497 92 K N 4.203 124.471 120.400 -0.220 0.000 2.365 92 K HA 0.259 4.575 4.320 -0.007 0.000 0.197 92 K C 1.298 177.831 176.600 -0.111 0.000 1.042 92 K CA 0.535 56.770 56.287 -0.086 0.000 0.987 92 K CB -0.694 31.745 32.500 -0.102 0.000 0.779 92 K HN 0.834 nan 8.250 nan 0.000 0.484 93 G N 2.265 111.015 108.800 -0.084 0.000 2.596 93 G HA2 -0.352 3.603 3.960 -0.007 0.000 0.295 93 G HA3 -0.352 3.603 3.960 -0.007 0.000 0.295 93 G C 0.019 174.837 174.900 -0.137 0.000 1.240 93 G CA 0.335 45.407 45.100 -0.047 0.000 0.985 93 G HN 0.424 nan 8.290 nan 0.000 0.555 94 N N 2.277 120.873 118.700 -0.172 0.000 2.322 94 N HA 0.409 5.145 4.740 -0.007 0.000 0.216 94 N C 0.842 176.003 175.510 -0.581 0.000 1.144 94 N CA 0.794 53.700 53.050 -0.239 0.000 0.830 94 N CB 0.201 38.656 38.487 -0.054 0.000 1.034 94 N HN 0.924 nan 8.380 nan 0.000 0.484 95 A N 0.275 122.569 122.820 -0.877 0.000 2.407 95 A HA 0.196 4.511 4.320 -0.007 0.000 0.248 95 A C 1.035 178.348 177.584 -0.452 0.000 1.082 95 A CA -0.011 51.409 52.037 -1.029 0.000 0.785 95 A CB 0.948 19.481 19.000 -0.778 0.000 1.020 95 A HN 0.066 nan 8.150 nan 0.000 0.489 96 Q N 1.027 120.638 119.800 -0.315 0.000 2.453 96 Q HA 0.163 4.499 4.340 -0.007 0.000 0.192 96 Q C 0.262 176.137 176.000 -0.208 0.000 0.965 96 Q CA 0.659 56.342 55.803 -0.200 0.000 0.836 96 Q CB -0.297 28.366 28.738 -0.124 0.000 1.069 96 Q HN 0.785 nan 8.270 nan 0.000 0.594 97 R N 0.399 120.792 120.500 -0.178 0.000 2.390 97 R HA 0.420 4.756 4.340 -0.007 0.000 0.291 97 R C -0.469 175.643 176.300 -0.313 0.000 1.070 97 R CA -0.021 55.913 56.100 -0.276 0.000 1.014 97 R CB 0.528 30.654 30.300 -0.289 0.000 1.007 97 R HN 0.143 nan 8.270 nan 0.000 0.466 98 I N 2.963 123.257 120.570 -0.460 0.000 2.509 98 I HA 0.314 4.480 4.170 -0.007 0.000 0.293 98 I C -0.866 174.889 176.117 -0.604 0.000 1.020 98 I CA -0.333 60.741 61.300 -0.378 0.000 1.088 98 I CB 1.444 39.249 38.000 -0.325 0.000 1.267 98 I HN 0.373 nan 8.210 nan 0.000 0.430 99 F N 5.033 124.744 119.950 -0.398 0.000 2.443 99 F HA 0.620 5.143 4.527 -0.006 0.000 0.335 99 F C -0.119 175.374 175.800 -0.512 0.000 1.104 99 F CA -0.893 56.777 58.000 -0.551 0.000 1.013 99 F CB 1.610 40.073 39.000 -0.895 0.000 1.136 99 F HN -0.046 nan 8.300 nan 0.000 0.470 100 V N 2.595 122.472 119.914 -0.061 0.000 2.378 100 V HA 0.297 4.413 4.120 -0.007 0.000 0.288 100 V C -0.461 175.753 176.094 0.200 0.000 1.016 100 V CA -0.845 61.504 62.300 0.081 0.000 0.840 100 V CB 1.484 33.352 31.823 0.074 0.000 0.994 100 V HN 0.747 nan 8.190 nan 0.000 0.431 101 E N 5.364 125.759 120.200 0.324 0.000 2.133 101 E HA 0.598 4.943 4.350 -0.007 0.000 0.274 101 E C -1.523 175.265 176.600 0.314 0.000 0.930 101 E CA -0.576 56.026 56.400 0.335 0.000 0.770 101 E CB 1.346 31.280 29.700 0.390 0.000 1.104 101 E HN 0.616 nan 8.360 nan 0.000 0.403 102 L N 4.121 125.541 121.223 0.328 0.000 2.329 102 L HA 0.535 4.870 4.340 -0.007 0.000 0.279 102 L C -0.224 176.895 176.870 0.415 0.000 1.014 102 L CA -0.858 54.216 54.840 0.390 0.000 0.814 102 L CB 1.671 44.011 42.059 0.468 0.000 1.257 102 L HN 0.359 nan 8.230 nan 0.000 0.424 103 K N 3.993 124.601 120.400 0.346 0.000 2.345 103 K HA 0.742 5.058 4.320 -0.007 0.000 0.255 103 K C -1.272 175.514 176.600 0.310 0.000 0.934 103 K CA -0.490 55.928 56.287 0.219 0.000 0.801 103 K CB 2.117 34.678 32.500 0.102 0.000 1.137 103 K HN 0.453 nan 8.250 nan 0.000 0.424 104 F N -1.758 118.257 119.950 0.108 0.000 2.693 104 F HA 0.476 5.000 4.527 -0.005 0.000 0.309 104 F C -0.638 175.216 175.800 0.090 0.000 1.129 104 F CA -1.115 56.945 58.000 0.100 0.000 0.948 104 F CB 1.150 40.242 39.000 0.152 0.000 1.315 104 F HN 0.391 nan 8.300 nan 0.000 0.447 105 T N 0.725 115.392 114.554 0.189 0.000 2.945 105 T HA 0.803 5.149 4.350 -0.007 0.000 0.286 105 T C -1.564 173.297 174.700 0.269 0.000 1.025 105 T CA -0.735 61.435 62.100 0.116 0.000 1.039 105 T CB 1.854 70.757 68.868 0.057 0.000 1.068 105 T HN 1.050 nan 8.240 nan 0.000 0.497 106 L N 1.809 123.161 121.223 0.215 0.000 2.596 106 L HA 0.439 4.775 4.340 -0.007 0.000 0.265 106 L C -0.710 176.244 176.870 0.139 0.000 0.962 106 L CA -0.654 54.328 54.840 0.237 0.000 0.891 106 L CB 1.805 44.114 42.059 0.416 0.000 1.248 106 L HN 0.686 nan 8.230 nan 0.000 0.410 107 R N 2.296 122.851 120.500 0.091 0.000 2.491 107 R HA 0.195 4.531 4.340 -0.007 0.000 0.283 107 R C -0.715 175.626 176.300 0.068 0.000 1.072 107 R CA -0.552 55.586 56.100 0.063 0.000 1.048 107 R CB 0.390 30.712 30.300 0.037 0.000 0.983 107 R HN 0.523 nan 8.270 nan 0.000 0.450 108 D N 1.094 121.533 120.400 0.064 0.000 2.458 108 D HA -0.026 4.609 4.640 -0.007 0.000 0.243 108 D C 0.873 177.201 176.300 0.046 0.000 1.146 108 D CA -0.008 54.031 54.000 0.063 0.000 0.877 108 D CB 0.616 41.455 40.800 0.064 0.000 1.176 108 D HN 0.440 nan 8.370 nan 0.000 0.461 109 c N 2.180 120.806 118.600 0.043 0.000 2.419 109 c HA -0.097 4.468 4.570 -0.007 0.000 0.283 109 c C 2.136 176.240 174.090 0.024 0.000 1.373 109 c CA 0.074 56.420 56.329 0.029 0.000 1.781 109 c CB -0.725 41.801 42.510 0.027 0.000 1.886 109 c HN 0.624 nan 8.230 nan 0.000 0.520 110 N N 1.304 120.020 118.700 0.028 0.000 2.381 110 N HA -0.089 4.646 4.740 -0.007 0.000 0.182 110 N C 1.872 177.395 175.510 0.021 0.000 1.025 110 N CA 1.653 54.716 53.050 0.023 0.000 0.888 110 N CB -0.257 38.246 38.487 0.026 0.000 0.965 110 N HN 0.706 nan 8.380 nan 0.000 0.438 111 S N -0.150 115.564 115.700 0.024 0.000 2.501 111 S HA 0.131 4.597 4.470 -0.007 0.000 0.220 111 S C 0.865 175.474 174.600 0.014 0.000 0.997 111 S CA -0.208 58.004 58.200 0.020 0.000 0.919 111 S CB -0.095 63.118 63.200 0.023 0.000 0.778 111 S HN 0.074 nan 8.310 nan 0.000 0.523 112 L N 3.561 124.791 121.223 0.013 0.000 2.331 112 L HA 0.350 4.686 4.340 -0.007 0.000 0.278 112 L C -2.174 174.700 176.870 0.005 0.000 1.106 112 L CA -2.166 52.678 54.840 0.007 0.000 0.824 112 L CB 0.384 42.446 42.059 0.005 0.000 1.142 112 L HN 0.049 nan 8.230 nan 0.000 0.443 113 P HA 0.009 nan 4.420 nan 0.000 0.262 113 P C 0.580 177.881 177.300 0.002 0.000 1.455 113 P CA 0.195 63.297 63.100 0.002 0.000 1.217 113 P CB 0.151 31.852 31.700 0.001 0.000 1.625 114 G N 3.019 111.821 108.800 0.003 0.000 2.372 114 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.297 114 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.297 114 G C 0.650 175.551 174.900 0.002 0.000 1.005 114 G CA 0.093 45.194 45.100 0.002 0.000 1.173 114 G HN 0.458 nan 8.290 nan 0.000 0.511 115 V N -2.459 117.456 119.914 0.002 0.000 2.500 115 V HA 0.536 4.652 4.120 -0.007 0.000 0.243 115 V C 2.663 178.758 176.094 0.002 0.000 1.039 115 V CA 1.603 63.904 62.300 0.001 0.000 1.053 115 V CB -1.217 30.605 31.823 -0.001 0.000 0.695 115 V HN 2.492 nan 8.190 nan 0.000 0.463 116 L N -0.610 120.615 121.223 0.003 0.000 7.463 116 L HA 0.116 4.452 4.340 -0.007 0.000 0.090 116 L C 2.040 178.912 176.870 0.004 0.000 1.277 116 L CA 1.968 56.810 54.840 0.004 0.000 1.534 116 L CB -2.210 39.851 42.059 0.003 0.000 2.792 116 L HN 2.379 nan 8.230 nan 0.000 1.138 117 G N -2.633 106.170 108.800 0.005 0.000 2.620 117 G HA2 -0.024 3.932 3.960 -0.007 0.000 0.315 117 G HA3 -0.024 3.932 3.960 -0.007 0.000 0.315 117 G C 1.323 176.228 174.900 0.007 0.000 1.179 117 G CA 2.424 47.527 45.100 0.005 0.000 0.971 117 G HN 3.283 nan 8.290 nan 0.000 0.544 118 T N -2.045 112.513 114.554 0.007 0.000 3.256 118 T HA 0.486 4.831 4.350 -0.007 0.000 0.249 118 T C 0.396 175.101 174.700 0.009 0.000 0.975 118 T CA 0.541 62.647 62.100 0.010 0.000 1.011 118 T CB -0.231 68.644 68.868 0.011 0.000 1.127 118 T HN 1.218 nan 8.240 nan 0.000 0.543 119 c N 2.849 121.455 118.600 0.009 0.000 2.527 119 c HA 0.656 5.221 4.570 -0.007 0.000 0.396 119 c C -0.021 174.080 174.090 0.019 0.000 1.289 119 c CA -0.529 55.806 56.329 0.010 0.000 2.047 119 c CB -0.244 42.272 42.510 0.010 0.000 2.568 119 c HN 0.604 nan 8.230 nan 0.000 0.573 120 K N 4.088 124.502 120.400 0.024 0.000 2.281 120 K HA 0.382 4.698 4.320 -0.007 0.000 0.242 120 K C -0.173 176.461 176.600 0.057 0.000 0.971 120 K CA -0.401 55.909 56.287 0.039 0.000 0.834 120 K CB 1.546 34.071 32.500 0.042 0.000 1.181 120 K HN 0.709 nan 8.250 nan 0.000 0.435 121 E N 0.475 120.719 120.200 0.073 0.000 2.693 121 E HA 0.060 4.405 4.350 -0.007 0.000 0.214 121 E C -0.450 176.227 176.600 0.129 0.000 0.990 121 E CA -0.070 56.391 56.400 0.103 0.000 1.047 121 E CB 1.139 30.897 29.700 0.096 0.000 1.039 121 E HN 0.705 nan 8.360 nan 0.000 0.475 122 T N -1.841 112.782 114.554 0.114 0.000 2.883 122 T HA 0.674 5.019 4.350 -0.007 0.000 0.296 122 T C -0.619 174.183 174.700 0.171 0.000 1.117 122 T CA -0.974 61.180 62.100 0.090 0.000 1.006 122 T CB 1.423 70.292 68.868 0.001 0.000 1.191 122 T HN 0.095 nan 8.240 nan 0.000 0.508 123 F N -0.785 119.150 119.950 -0.023 0.000 2.650 123 F HA 0.807 5.329 4.527 -0.008 0.000 0.320 123 F C -1.034 174.766 175.800 -0.000 0.000 1.091 123 F CA -1.337 56.667 58.000 0.006 0.000 0.962 123 F CB 1.283 40.323 39.000 0.067 0.000 1.363 123 F HN 0.449 nan 8.300 nan 0.000 0.482 124 N N 1.704 120.487 118.700 0.138 0.000 2.400 124 N HA 0.445 5.181 4.740 -0.007 0.000 0.288 124 N C -1.702 173.851 175.510 0.071 0.000 1.024 124 N CA -0.450 52.594 53.050 -0.010 0.000 0.894 124 N CB 2.323 40.853 38.487 0.072 0.000 1.173 124 N HN 0.708 nan 8.380 nan 0.000 0.487 125 L N 2.986 124.144 121.223 -0.108 0.000 2.275 125 L HA 0.476 4.812 4.340 -0.007 0.000 0.288 125 L C -1.377 175.406 176.870 -0.145 0.000 1.046 125 L CA -0.265 54.546 54.840 -0.048 0.000 0.805 125 L CB 0.145 42.169 42.059 -0.058 0.000 1.193 125 L HN 0.412 nan 8.230 nan 0.000 0.426 126 Y N 4.391 124.667 120.300 -0.040 0.000 2.602 126 Y HA 0.645 5.191 4.550 -0.007 0.000 0.342 126 Y C -0.772 175.352 175.900 0.373 0.000 1.029 126 Y CA -0.400 57.819 58.100 0.199 0.000 1.080 126 Y CB 1.964 40.589 38.460 0.275 0.000 1.284 126 Y HN 0.610 nan 8.280 nan 0.000 0.485 127 Y N -0.589 119.982 120.300 0.451 0.000 2.597 127 Y HA 0.714 5.260 4.550 -0.007 0.000 0.340 127 Y C -2.408 173.680 175.900 0.314 0.000 1.097 127 Y CA -1.536 56.804 58.100 0.400 0.000 1.037 127 Y CB 2.021 40.614 38.460 0.222 0.000 1.305 127 Y HN 0.558 nan 8.280 nan 0.000 0.463 128 Y N 1.584 121.802 120.300 -0.137 0.000 2.396 128 Y HA 0.421 4.967 4.550 -0.007 0.000 0.332 128 Y C -1.295 174.537 175.900 -0.114 0.000 1.034 128 Y CA -1.411 56.426 58.100 -0.437 0.000 1.057 128 Y CB 2.088 39.983 38.460 -0.941 0.000 1.220 128 Y HN 0.820 nan 8.280 nan 0.000 0.440 129 E N 3.909 123.731 120.200 -0.630 0.000 2.229 129 E HA 0.460 4.806 4.350 -0.007 0.000 0.283 129 E C -0.613 175.597 176.600 -0.650 0.000 1.030 129 E CA -0.248 55.885 56.400 -0.446 0.000 0.836 129 E CB 1.070 30.581 29.700 -0.315 0.000 1.068 129 E HN 0.665 nan 8.360 nan 0.000 0.401 130 T N -0.552 113.842 114.554 -0.267 0.000 2.903 130 T HA 0.209 4.554 4.350 -0.007 0.000 0.299 130 T C 0.207 174.960 174.700 0.088 0.000 1.093 130 T CA -0.921 61.111 62.100 -0.114 0.000 1.002 130 T CB 1.561 70.439 68.868 0.017 0.000 1.127 130 T HN 0.107 nan 8.240 nan 0.000 0.488 131 D N -0.021 120.358 120.400 -0.035 0.000 2.224 131 D HA 0.109 4.744 4.640 -0.007 0.000 0.205 131 D C -0.290 175.626 176.300 -0.639 0.000 0.965 131 D CA 1.548 55.394 54.000 -0.257 0.000 0.852 131 D CB 0.013 40.618 40.800 -0.324 0.000 0.947 131 D HN 0.574 nan 8.370 nan 0.000 0.494 132 Y N -0.678 119.471 120.300 -0.253 0.000 2.615 132 Y HA 0.207 4.752 4.550 -0.007 0.000 0.341 132 Y C -0.212 174.995 175.900 -1.154 0.000 1.089 132 Y CA -1.532 56.081 58.100 -0.812 0.000 1.049 132 Y CB 1.038 39.237 38.460 -0.435 0.000 1.296 132 Y HN -0.381 nan 8.280 nan 0.000 0.470 133 D N 0.942 120.584 120.400 -1.263 0.000 2.349 133 D HA 0.052 4.688 4.640 -0.007 0.000 0.266 133 D C 0.890 177.107 176.300 -0.138 0.000 1.293 133 D CA 0.414 54.032 54.000 -0.636 0.000 0.926 133 D CB 0.800 41.389 40.800 -0.352 0.000 1.090 133 D HN 0.696 nan 8.370 nan 0.000 0.502 134 T N 0.887 115.504 114.554 0.104 0.000 3.107 134 T HA 0.458 4.804 4.350 -0.007 0.000 0.249 134 T C 1.040 175.790 174.700 0.084 0.000 1.096 134 T CA 0.161 62.321 62.100 0.101 0.000 1.012 134 T CB 0.038 69.005 68.868 0.166 0.000 0.977 134 T HN 0.583 nan 8.240 nan 0.000 0.527 135 G N 1.385 110.252 108.800 0.112 0.000 2.362 135 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.517 135 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.517 135 G C -0.146 174.783 174.900 0.048 0.000 1.256 135 G CA -0.651 44.490 45.100 0.067 0.000 1.027 135 G HN 0.180 nan 8.290 nan 0.000 0.491 136 R N -0.023 120.493 120.500 0.026 0.000 2.317 136 R HA 0.148 4.483 4.340 -0.007 0.000 0.208 136 R C 0.721 177.001 176.300 -0.032 0.000 0.914 136 R CA 0.123 56.232 56.100 0.015 0.000 1.060 136 R CB 0.034 30.360 30.300 0.044 0.000 1.015 136 R HN 0.409 nan 8.270 nan 0.000 0.498 137 N N 1.000 119.669 118.700 -0.053 0.000 2.514 137 N HA 0.134 4.870 4.740 -0.007 0.000 0.277 137 N C -0.782 174.654 175.510 -0.123 0.000 1.126 137 N CA -0.137 52.868 53.050 -0.075 0.000 0.978 137 N CB 0.660 39.110 38.487 -0.061 0.000 1.106 137 N HN -0.016 nan 8.380 nan 0.000 0.461 138 I N 2.879 123.362 120.570 -0.145 0.000 2.307 138 I HA 0.224 4.390 4.170 -0.007 0.000 0.287 138 I C 0.449 176.413 176.117 -0.255 0.000 1.054 138 I CA -0.540 60.634 61.300 -0.211 0.000 1.218 138 I CB 0.700 38.522 38.000 -0.296 0.000 1.398 138 I HN 0.386 nan 8.210 nan 0.000 0.475 139 R N 5.683 126.071 120.500 -0.186 0.000 2.296 139 R HA 0.159 4.495 4.340 -0.007 0.000 0.327 139 R C 0.779 176.904 176.300 -0.293 0.000 1.137 139 R CA -0.130 55.830 56.100 -0.235 0.000 1.020 139 R CB 0.429 30.610 30.300 -0.200 0.000 1.110 139 R HN 0.607 nan 8.270 nan 0.000 0.499 140 E N 1.940 121.821 120.200 -0.531 0.000 2.118 140 E HA -0.233 4.113 4.350 -0.007 0.000 0.195 140 E C 0.903 177.236 176.600 -0.447 0.000 0.992 140 E CA 1.133 57.001 56.400 -0.887 0.000 0.804 140 E CB 0.133 29.091 29.700 -1.235 0.000 0.741 140 E HN 0.604 nan 8.360 nan 0.000 0.458 141 N N 0.502 119.031 118.700 -0.284 0.000 2.364 141 N HA -0.121 4.615 4.740 -0.007 0.000 0.183 141 N C 1.610 177.031 175.510 -0.150 0.000 1.022 141 N CA 0.763 53.717 53.050 -0.160 0.000 0.883 141 N CB -0.035 38.372 38.487 -0.134 0.000 0.965 141 N HN 0.229 nan 8.380 nan 0.000 0.438 142 L N -0.689 120.375 121.223 -0.265 0.000 2.313 142 L HA -0.001 4.334 4.340 -0.007 0.000 0.214 142 L C 0.087 176.709 176.870 -0.414 0.000 1.119 142 L CA 0.248 54.777 54.840 -0.518 0.000 0.809 142 L CB -0.252 41.108 42.059 -1.165 0.000 0.933 142 L HN 0.042 nan 8.230 nan 0.000 0.449 143 Y N -0.123 120.059 120.300 -0.197 0.000 2.425 143 Y HA 0.173 4.719 4.550 -0.007 0.000 0.331 143 Y C 0.287 176.388 175.900 0.335 0.000 1.157 143 Y CA -0.221 57.949 58.100 0.115 0.000 1.372 143 Y CB 0.646 39.212 38.460 0.176 0.000 1.253 143 Y HN -0.340 nan 8.280 nan 0.000 0.536 144 V N 4.585 124.759 119.914 0.433 0.000 2.398 144 V HA 0.216 4.332 4.120 -0.007 0.000 0.286 144 V C -0.057 176.247 176.094 0.351 0.000 1.026 144 V CA -1.614 60.882 62.300 0.327 0.000 0.868 144 V CB 1.465 33.330 31.823 0.070 0.000 0.982 144 V HN 0.600 nan 8.190 nan 0.000 0.443 145 K N 3.548 123.960 120.400 0.019 0.000 2.416 145 K HA 0.278 4.594 4.320 -0.007 0.000 0.283 145 K C 0.549 177.050 176.600 -0.164 0.000 1.037 145 K CA -0.041 55.943 56.287 -0.506 0.000 0.995 145 K CB 0.603 32.781 32.500 -0.536 0.000 0.938 145 K HN 0.593 nan 8.250 nan 0.000 0.475 146 I N 1.947 122.401 120.570 -0.192 0.000 2.364 146 I HA -0.003 4.163 4.170 -0.007 0.000 0.241 146 I C 0.481 176.492 176.117 -0.176 0.000 1.082 146 I CA 0.640 61.842 61.300 -0.163 0.000 1.401 146 I CB 0.151 38.021 38.000 -0.217 0.000 1.126 146 I HN 0.696 nan 8.210 nan 0.000 0.429 147 D N -1.590 118.683 120.400 -0.213 0.000 2.694 147 D HA 0.187 4.822 4.640 -0.007 0.000 0.260 147 D C -1.112 175.059 176.300 -0.216 0.000 1.250 147 D CA -0.356 53.535 54.000 -0.181 0.000 0.763 147 D CB 1.496 42.212 40.800 -0.141 0.000 1.311 147 D HN -0.203 nan 8.370 nan 0.000 0.420 148 T N 1.474 115.921 114.554 -0.178 0.000 2.884 148 T HA 0.456 4.801 4.350 -0.007 0.000 0.298 148 T C 0.070 174.615 174.700 -0.258 0.000 0.998 148 T CA -0.358 61.623 62.100 -0.199 0.000 1.124 148 T CB 0.317 69.115 68.868 -0.117 0.000 0.931 148 T HN 0.156 nan 8.240 nan 0.000 0.531 149 I N 2.631 122.925 120.570 -0.459 0.000 2.389 149 I HA 0.600 4.766 4.170 -0.007 0.000 0.288 149 I C 0.218 176.116 176.117 -0.365 0.000 0.999 149 I CA -0.981 59.989 61.300 -0.551 0.000 1.129 149 I CB 0.786 38.064 38.000 -1.203 0.000 1.288 149 I HN 0.670 nan 8.210 nan 0.000 0.444 150 A N 4.724 127.520 122.820 -0.040 0.000 2.380 150 A HA 0.903 5.218 4.320 -0.007 0.000 0.315 150 A C 0.010 177.800 177.584 0.344 0.000 1.101 150 A CA -0.604 51.510 52.037 0.128 0.000 0.771 150 A CB 1.505 20.554 19.000 0.081 0.000 1.287 150 A HN 0.811 nan 8.150 nan 0.000 0.436 151 A N 1.232 124.270 122.820 0.364 0.000 2.406 151 A HA 0.481 4.796 4.320 -0.007 0.000 0.243 151 A C -0.136 177.518 177.584 0.117 0.000 1.082 151 A CA -0.315 51.877 52.037 0.259 0.000 0.786 151 A CB -0.207 18.924 19.000 0.217 0.000 1.029 151 A HN 0.810 nan 8.150 nan 0.000 0.495 152 D N 1.137 121.554 120.400 0.028 0.000 2.419 152 D HA 0.085 4.720 4.640 -0.007 0.000 0.236 152 D C 0.670 176.968 176.300 -0.004 0.000 1.165 152 D CA 0.281 54.279 54.000 -0.004 0.000 0.882 152 D CB 0.462 41.234 40.800 -0.047 0.000 1.201 152 D HN 0.561 nan 8.370 nan 0.000 0.443 153 E N 0.515 120.689 120.200 -0.042 0.000 2.465 153 E HA -0.063 4.283 4.350 -0.007 0.000 0.260 153 E C 0.038 176.536 176.600 -0.171 0.000 0.980 153 E CA 0.223 56.554 56.400 -0.114 0.000 0.927 153 E CB 0.505 30.045 29.700 -0.266 0.000 0.934 153 E HN 0.423 nan 8.360 nan 0.000 0.459 154 S N 3.574 119.215 115.700 -0.099 0.000 2.578 154 S HA 0.006 4.472 4.470 -0.007 0.000 0.228 154 S C 1.179 175.760 174.600 -0.033 0.000 1.022 154 S CA -0.221 57.945 58.200 -0.057 0.000 0.967 154 S CB -0.453 62.763 63.200 0.027 0.000 0.914 154 S HN 0.516 nan 8.310 nan 0.000 0.515 155 F N 3.453 123.409 119.950 0.011 0.000 2.802 155 F HA 0.331 4.854 4.527 -0.006 0.000 0.300 155 F C 0.795 176.599 175.800 0.007 0.000 1.168 155 F CA -0.014 57.992 58.000 0.009 0.000 1.433 155 F CB -1.328 37.678 39.000 0.011 0.000 1.115 155 F HN 0.191 nan 8.300 nan 0.000 0.582 167 L N 3.570 124.737 121.223 -0.092 0.000 2.278 167 L HA 0.481 4.816 4.340 -0.007 0.000 0.287 167 L C -1.087 175.660 176.870 -0.204 0.000 1.072 167 L CA -0.025 54.735 54.840 -0.133 0.000 0.819 167 L CB 0.531 42.539 42.059 -0.085 0.000 1.176 167 L HN 0.297 nan 8.230 nan 0.000 0.435 168 N N 3.154 121.615 118.700 -0.398 0.000 2.487 168 N HA 0.424 5.160 4.740 -0.007 0.000 0.292 168 N C -0.825 174.425 175.510 -0.433 0.000 1.108 168 N CA -0.369 52.371 53.050 -0.515 0.000 0.956 168 N CB 1.536 39.451 38.487 -0.954 0.000 1.176 168 N HN 0.528 nan 8.380 nan 0.000 0.484 169 T N 1.360 115.805 114.554 -0.181 0.000 2.847 169 T HA 0.299 4.645 4.350 -0.007 0.000 0.291 169 T C -0.636 174.125 174.700 0.101 0.000 0.998 169 T CA -0.691 61.408 62.100 -0.003 0.000 0.967 169 T CB 1.585 70.460 68.868 0.013 0.000 0.954 169 T HN 0.254 nan 8.240 nan 0.000 0.441 170 E N 2.357 122.703 120.200 0.243 0.000 2.210 170 E HA 0.533 4.879 4.350 -0.007 0.000 0.266 170 E C -0.961 175.768 176.600 0.215 0.000 0.883 170 E CA -0.642 55.902 56.400 0.239 0.000 0.761 170 E CB 2.736 32.633 29.700 0.328 0.000 1.156 170 E HN 0.323 nan 8.360 nan 0.000 0.412 171 V N 3.785 123.799 119.914 0.166 0.000 2.495 171 V HA 0.506 4.622 4.120 -0.007 0.000 0.298 171 V C -0.016 176.153 176.094 0.126 0.000 1.031 171 V CA -0.863 61.543 62.300 0.177 0.000 0.871 171 V CB 1.727 33.672 31.823 0.202 0.000 0.988 171 V HN 0.417 nan 8.190 nan 0.000 0.432 172 R N 2.488 123.041 120.500 0.089 0.000 2.670 172 R HA 0.535 4.870 4.340 -0.007 0.000 0.289 172 R C -0.616 175.632 176.300 -0.086 0.000 0.965 172 R CA -0.717 55.379 56.100 -0.007 0.000 0.899 172 R CB 2.393 32.652 30.300 -0.069 0.000 1.173 172 R HN 0.864 nan 8.270 nan 0.000 0.456 173 E N 3.739 123.826 120.200 -0.187 0.000 2.156 173 E HA 0.431 4.777 4.350 -0.007 0.000 0.279 173 E C -0.290 176.059 176.600 -0.418 0.000 0.965 173 E CA -0.533 55.590 56.400 -0.460 0.000 0.789 173 E CB 0.909 30.274 29.700 -0.559 0.000 1.098 173 E HN 0.555 nan 8.360 nan 0.000 0.397 174 I N 0.734 121.004 120.570 -0.499 0.000 3.170 174 I HA 0.909 5.075 4.170 -0.007 0.000 0.312 174 I C 0.466 176.320 176.117 -0.439 0.000 1.085 174 I CA -0.479 60.525 61.300 -0.493 0.000 0.999 174 I CB 1.709 39.282 38.000 -0.712 0.000 1.233 174 I HN 0.770 nan 8.210 nan 0.000 0.467 175 G N 2.096 110.685 108.800 -0.351 0.000 2.698 175 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.225 175 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.225 175 G C -2.948 171.827 174.900 -0.207 0.000 1.345 175 G CA -0.808 44.130 45.100 -0.272 0.000 0.871 175 G HN 0.729 nan 8.290 nan 0.000 0.540 176 P HA 0.433 nan 4.420 nan 0.000 0.267 176 P C 0.223 177.429 177.300 -0.156 0.000 1.200 176 P CA -0.170 62.827 63.100 -0.172 0.000 0.772 176 P CB 0.333 31.954 31.700 -0.133 0.000 0.855 177 L N 1.405 122.521 121.223 -0.179 0.000 2.350 177 L HA 0.214 4.550 4.340 -0.007 0.000 0.275 177 L C 1.561 178.360 176.870 -0.119 0.000 1.099 177 L CA -0.137 54.612 54.840 -0.152 0.000 0.808 177 L CB 1.089 43.028 42.059 -0.201 0.000 1.149 177 L HN 0.448 nan 8.230 nan 0.000 0.442 178 S N 0.089 115.730 115.700 -0.099 0.000 2.478 178 S HA 0.121 4.587 4.470 -0.007 0.000 0.222 178 S C 0.742 175.292 174.600 -0.083 0.000 1.008 178 S CA -0.015 58.135 58.200 -0.083 0.000 0.928 178 S CB 0.139 63.297 63.200 -0.070 0.000 0.781 178 S HN 0.452 nan 8.310 nan 0.000 0.518 179 K N 1.418 121.761 120.400 -0.094 0.000 2.132 179 K HA 0.416 4.732 4.320 -0.007 0.000 0.241 179 K C 0.583 177.138 176.600 -0.076 0.000 1.000 179 K CA -0.558 55.677 56.287 -0.086 0.000 0.911 179 K CB 0.652 33.092 32.500 -0.100 0.000 1.093 179 K HN 0.030 nan 8.250 nan 0.000 0.460 180 K N 0.168 120.531 120.400 -0.062 0.000 2.283 180 K HA -0.026 4.290 4.320 -0.007 0.000 0.202 180 K C 1.039 177.610 176.600 -0.048 0.000 1.048 180 K CA 0.966 57.230 56.287 -0.038 0.000 0.948 180 K CB 0.179 32.651 32.500 -0.047 0.000 0.742 180 K HN 0.734 nan 8.250 nan 0.000 0.458 181 G N -0.030 108.752 108.800 -0.029 0.000 2.682 181 G HA2 0.565 4.520 3.960 -0.007 0.000 0.303 181 G HA3 0.565 4.520 3.960 -0.007 0.000 0.303 181 G C -1.648 173.159 174.900 -0.155 0.000 1.341 181 G CA -0.871 43.993 45.100 -0.393 0.000 0.784 181 G HN 0.153 nan 8.290 nan 0.000 0.497 182 F N -2.297 117.200 119.950 -0.755 0.000 2.744 182 F HA 0.713 5.235 4.527 -0.008 0.000 0.311 182 F C -2.253 173.269 175.800 -0.464 0.000 1.144 182 F CA -1.805 55.937 58.000 -0.430 0.000 0.938 182 F CB 1.048 39.948 39.000 -0.167 0.000 1.292 182 F HN 0.510 nan 8.300 nan 0.000 0.444 183 Y N 2.315 122.614 120.300 -0.001 0.000 2.420 183 Y HA 0.717 5.263 4.550 -0.007 0.000 0.334 183 Y C -0.229 175.764 175.900 0.155 0.000 1.094 183 Y CA -1.003 57.085 58.100 -0.020 0.000 1.126 183 Y CB 1.718 40.305 38.460 0.212 0.000 1.217 183 Y HN 0.513 nan 8.280 nan 0.000 0.462 184 L N 2.685 123.956 121.223 0.080 0.000 2.334 184 L HA 0.867 5.203 4.340 -0.007 0.000 0.275 184 L C -0.220 176.465 176.870 -0.309 0.000 1.036 184 L CA -0.796 54.028 54.840 -0.027 0.000 0.807 184 L CB 1.483 43.416 42.059 -0.208 0.000 1.231 184 L HN 0.777 nan 8.230 nan 0.000 0.438 185 A N 2.255 124.825 122.820 -0.416 0.000 2.498 185 A HA 0.868 5.184 4.320 -0.007 0.000 0.298 185 A C -1.513 175.555 177.584 -0.860 0.000 1.075 185 A CA -0.409 51.270 52.037 -0.596 0.000 0.714 185 A CB 1.239 20.080 19.000 -0.265 0.000 1.299 185 A HN 0.471 nan 8.150 nan 0.000 0.407 186 F N 0.587 120.381 119.950 -0.260 0.000 2.507 186 F HA 0.533 5.056 4.527 -0.006 0.000 0.328 186 F C 0.238 175.874 175.800 -0.274 0.000 1.136 186 F CA -0.337 57.533 58.000 -0.216 0.000 0.930 186 F CB 2.185 40.916 39.000 -0.448 0.000 1.166 186 F HN 0.624 nan 8.300 nan 0.000 0.436 187 Q N 3.212 122.944 119.800 -0.113 0.000 2.347 187 Q HA 0.263 4.599 4.340 -0.007 0.000 0.262 187 Q C -1.548 174.524 176.000 0.119 0.000 0.980 187 Q CA -0.660 54.895 55.803 -0.414 0.000 0.867 187 Q CB 1.660 29.797 28.738 -1.002 0.000 1.242 187 Q HN 0.796 nan 8.270 nan 0.000 0.453 188 D N 2.233 122.753 120.400 0.200 0.000 2.177 188 D HA 0.243 4.879 4.640 -0.007 0.000 0.247 188 D C 0.193 176.491 176.300 -0.004 0.000 1.063 188 D CA -0.637 53.396 54.000 0.056 0.000 0.867 188 D CB 1.524 42.132 40.800 -0.320 0.000 1.168 188 D HN 0.312 nan 8.370 nan 0.000 0.445 189 V N 1.148 121.072 119.914 0.016 0.000 3.070 189 V HA 0.661 4.777 4.120 -0.007 0.000 0.345 189 V C 0.781 176.877 176.094 0.004 0.000 1.403 189 V CA 0.111 62.424 62.300 0.022 0.000 1.155 189 V CB 0.037 31.890 31.823 0.050 0.000 1.140 189 V HN 0.856 nan 8.190 nan 0.000 0.505 190 G N -0.421 108.360 108.800 -0.032 0.000 2.244 190 G HA2 0.363 4.319 3.960 -0.007 0.000 0.163 190 G HA3 0.363 4.319 3.960 -0.007 0.000 0.163 190 G C -0.039 174.839 174.900 -0.036 0.000 1.064 190 G CA 0.092 45.170 45.100 -0.037 0.000 0.757 190 G HN 1.404 nan 8.290 nan 0.000 0.484 191 A N -1.013 121.770 122.820 -0.061 0.000 2.309 191 A HA 0.823 5.139 4.320 -0.007 0.000 0.317 191 A C 0.286 177.815 177.584 -0.092 0.000 1.134 191 A CA -0.181 51.833 52.037 -0.037 0.000 0.866 191 A CB 1.680 20.694 19.000 0.023 0.000 1.329 191 A HN 1.395 nan 8.150 nan 0.000 0.477 192 c N 1.656 120.228 118.600 -0.047 0.000 2.250 192 c HA 0.696 5.261 4.570 -0.007 0.000 0.319 192 c C -0.728 173.338 174.090 -0.039 0.000 1.124 192 c CA -0.436 55.857 56.329 -0.062 0.000 1.527 192 c CB -2.682 39.813 42.510 -0.024 0.000 2.001 192 c HN 0.467 nan 8.230 nan 0.000 0.435 193 I N 4.616 125.115 120.570 -0.118 0.000 2.509 193 I HA 0.614 4.780 4.170 -0.007 0.000 0.293 193 I C 0.177 176.277 176.117 -0.029 0.000 1.020 193 I CA -0.389 60.867 61.300 -0.074 0.000 1.088 193 I CB 1.790 39.642 38.000 -0.246 0.000 1.267 193 I HN 0.572 nan 8.210 nan 0.000 0.430 194 A N 6.146 129.013 122.820 0.077 0.000 2.285 194 A HA 0.663 4.979 4.320 -0.007 0.000 0.310 194 A C -0.983 176.704 177.584 0.172 0.000 1.266 194 A CA -0.471 51.632 52.037 0.110 0.000 0.832 194 A CB 0.846 19.890 19.000 0.074 0.000 1.163 194 A HN 0.628 nan 8.150 nan 0.000 0.499 195 L N 4.518 125.856 121.223 0.192 0.000 2.283 195 L HA 0.397 4.733 4.340 -0.007 0.000 0.287 195 L C 0.473 177.421 176.870 0.129 0.000 1.073 195 L CA 0.406 55.321 54.840 0.125 0.000 0.822 195 L CB 1.102 43.099 42.059 -0.103 0.000 1.186 195 L HN 0.436 nan 8.230 nan 0.000 0.436 196 V N 2.744 122.739 119.914 0.135 0.000 2.685 196 V HA 0.233 4.348 4.120 -0.007 0.000 0.244 196 V C 0.753 176.899 176.094 0.087 0.000 1.054 196 V CA 1.070 63.424 62.300 0.089 0.000 1.076 196 V CB 0.070 31.936 31.823 0.071 0.000 0.725 196 V HN 0.898 nan 8.190 nan 0.000 0.467 197 S N -1.145 114.631 115.700 0.127 0.000 2.547 197 S HA 0.686 5.152 4.470 -0.007 0.000 0.270 197 S C -1.433 173.293 174.600 0.210 0.000 1.150 197 S CA -0.587 57.700 58.200 0.146 0.000 0.850 197 S CB 2.279 65.545 63.200 0.110 0.000 1.118 197 S HN -0.080 nan 8.310 nan 0.000 0.461 198 V N 2.334 122.411 119.914 0.271 0.000 2.525 198 V HA 0.594 4.710 4.120 -0.007 0.000 0.299 198 V C -0.668 175.614 176.094 0.313 0.000 1.034 198 V CA -0.564 61.938 62.300 0.336 0.000 0.863 198 V CB 1.660 33.767 31.823 0.473 0.000 0.999 198 V HN 0.918 nan 8.190 nan 0.000 0.423 199 K N 3.481 124.067 120.400 0.310 0.000 2.324 199 K HA 0.844 5.160 4.320 -0.007 0.000 0.253 199 K C -1.547 175.308 176.600 0.426 0.000 0.932 199 K CA -0.810 55.675 56.287 0.329 0.000 0.799 199 K CB 2.940 35.599 32.500 0.265 0.000 1.154 199 K HN 0.417 nan 8.250 nan 0.000 0.425 200 V N 3.647 123.800 119.914 0.398 0.000 2.531 200 V HA 0.509 4.625 4.120 -0.007 0.000 0.301 200 V C -1.233 175.096 176.094 0.391 0.000 1.034 200 V CA -0.903 61.587 62.300 0.316 0.000 0.865 200 V CB 0.712 32.677 31.823 0.237 0.000 0.995 200 V HN 0.825 nan 8.190 nan 0.000 0.424 201 Y N 3.615 124.048 120.300 0.221 0.000 2.638 201 Y HA 0.863 5.410 4.550 -0.006 0.000 0.335 201 Y C -1.094 175.001 175.900 0.326 0.000 1.155 201 Y CA -1.651 56.567 58.100 0.196 0.000 1.046 201 Y CB 1.510 40.026 38.460 0.093 0.000 1.303 201 Y HN 0.678 nan 8.280 nan 0.000 0.460 202 Y N -1.244 119.218 120.300 0.271 0.000 2.634 202 Y HA 0.922 5.468 4.550 -0.007 0.000 0.340 202 Y C -1.225 174.820 175.900 0.243 0.000 1.058 202 Y CA -1.460 56.778 58.100 0.231 0.000 1.081 202 Y CB 1.653 40.173 38.460 0.099 0.000 1.295 202 Y HN 0.545 nan 8.280 nan 0.000 0.487 203 K N 0.288 120.893 120.400 0.342 0.000 2.352 203 K HA 0.844 5.160 4.320 -0.007 0.000 0.240 203 K C -0.137 176.591 176.600 0.214 0.000 1.017 203 K CA -0.479 55.907 56.287 0.164 0.000 0.851 203 K CB 1.060 33.667 32.500 0.177 0.000 1.261 203 K HN 1.347 nan 8.250 nan 0.000 0.451 204 K N 0.000 120.465 120.400 0.108 0.000 2.780 204 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 204 K CA 0.000 56.355 56.287 0.113 0.000 0.838 204 K CB 0.000 32.558 32.500 0.097 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543