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_B DATA FIRST_RESID 32 DATA SEQUENCE EVLLLDSKAQ QXXXEWISSP PNGWEEISGL DENYTPIRTY QVcQVMEPNQ DATA SEQUENCE NNWLRTNWIS KGNAQRIFVE LKFTLRDcNS LPGVLXXcKE TFNLYYYETD DATA SEQUENCE YDTGRNIREN LYVKIDTIAA DESXXXXXXX XXXMKLNTEV 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 0.000 176.482 176.600 -0.196 0.000 1.382 32 E CA 0.000 56.308 56.400 -0.153 0.000 0.976 32 E CB 0.000 29.616 29.700 -0.140 0.000 0.812 33 V N 3.000 122.720 119.914 -0.323 0.000 2.407 33 V HA 0.409 4.530 4.120 0.001 0.000 0.291 33 V C -0.430 175.589 176.094 -0.125 0.000 1.018 33 V CA -0.539 61.565 62.300 -0.327 0.000 0.842 33 V CB 1.358 32.793 31.823 -0.647 0.000 0.996 33 V HN 0.126 nan 8.190 nan 0.000 0.426 34 L N 5.104 126.331 121.223 0.006 0.000 2.331 34 L HA 0.346 4.687 4.340 0.001 0.000 0.278 34 L C 0.947 177.902 176.870 0.142 0.000 1.106 34 L CA 0.065 54.975 54.840 0.116 0.000 0.824 34 L CB 1.040 43.151 42.059 0.087 0.000 1.142 34 L HN 0.625 nan 8.230 nan 0.000 0.443 35 L N 4.139 125.475 121.223 0.190 0.000 2.425 35 L HA 0.316 4.657 4.340 0.001 0.000 0.215 35 L C 0.079 177.005 176.870 0.093 0.000 1.065 35 L CA 0.354 55.279 54.840 0.142 0.000 0.842 35 L CB 0.423 42.578 42.059 0.160 0.000 1.033 35 L HN 0.452 nan 8.230 nan 0.000 0.474 36 L N -0.498 120.809 121.223 0.140 0.000 2.513 36 L HA 0.507 4.848 4.340 0.001 0.000 0.261 36 L C -2.199 174.792 176.870 0.202 0.000 0.945 36 L CA -0.560 54.373 54.840 0.155 0.000 0.848 36 L CB 2.554 44.692 42.059 0.131 0.000 1.334 36 L HN -0.217 nan 8.230 nan 0.000 0.407 37 D N 1.390 121.910 120.400 0.200 0.000 2.788 37 D HA 0.259 4.900 4.640 0.001 0.000 0.247 37 D C 0.755 177.184 176.300 0.215 0.000 1.236 37 D CA 0.136 54.253 54.000 0.195 0.000 0.898 37 D CB 2.238 43.116 40.800 0.130 0.000 1.401 37 D HN 0.579 nan 8.370 nan 0.000 0.549 38 S N 3.615 119.466 115.700 0.252 0.000 2.419 38 S HA -0.269 4.202 4.470 0.001 0.000 0.235 38 S C 1.558 176.198 174.600 0.067 0.000 1.019 38 S CA 1.343 59.669 58.200 0.209 0.000 0.982 38 S CB -0.281 63.051 63.200 0.220 0.000 0.789 38 S HN 0.663 nan 8.310 nan 0.000 0.490 39 K N 1.234 121.673 120.400 0.064 0.000 2.305 39 K HA 0.365 4.685 4.320 0.001 0.000 0.199 39 K C 1.613 178.230 176.600 0.028 0.000 1.047 39 K CA 0.828 57.127 56.287 0.019 0.000 0.976 39 K CB -0.202 32.310 32.500 0.019 0.000 0.765 39 K HN 0.349 nan 8.250 nan 0.000 0.474 40 A N 1.854 124.710 122.820 0.061 0.000 2.500 40 A HA 0.081 4.401 4.320 0.001 0.000 0.267 40 A C 0.816 178.446 177.584 0.076 0.000 1.290 40 A CA -0.564 51.509 52.037 0.060 0.000 0.928 40 A CB -0.256 18.782 19.000 0.064 0.000 1.066 40 A HN 0.577 nan 8.150 nan 0.000 0.516 41 Q N -1.091 118.760 119.800 0.086 0.000 2.963 41 Q HA 0.608 4.948 4.340 0.001 0.000 0.196 41 Q C -0.350 175.706 176.000 0.092 0.000 1.137 41 Q CA -0.725 55.148 55.803 0.118 0.000 0.567 41 Q CB 0.024 28.877 28.738 0.192 0.000 4.889 41 Q HN 0.344 nan 8.270 nan 0.000 0.337 47 W N 1.790 123.183 121.300 0.155 0.000 2.158 47 W HA 0.509 5.170 4.660 0.001 0.000 0.339 47 W C 0.646 177.222 176.519 0.096 0.000 1.294 47 W CA -1.231 56.170 57.345 0.094 0.000 1.231 47 W CB 0.267 29.707 29.460 -0.034 0.000 1.143 47 W HN 0.527 nan 8.180 nan 0.000 0.571 48 I N 2.624 123.356 120.570 0.270 0.000 2.371 48 I HA 0.067 4.237 4.170 0.001 0.000 0.290 48 I C 0.393 176.619 176.117 0.182 0.000 1.028 48 I CA -0.702 60.705 61.300 0.178 0.000 1.345 48 I CB -0.063 37.991 38.000 0.090 0.000 1.407 48 I HN 0.136 nan 8.210 nan 0.000 0.501 49 S N 4.512 120.332 115.700 0.200 0.000 2.433 49 S HA 0.404 4.874 4.470 0.001 0.000 0.310 49 S C 0.096 174.809 174.600 0.189 0.000 1.097 49 S CA -0.433 57.910 58.200 0.238 0.000 1.103 49 S CB 1.197 64.563 63.200 0.276 0.000 0.992 49 S HN 0.635 nan 8.310 nan 0.000 0.469 50 S N 4.851 120.680 115.700 0.215 0.000 2.774 50 S HA 0.501 4.971 4.470 0.001 0.000 0.297 50 S C -2.780 171.948 174.600 0.213 0.000 1.143 50 S CA -1.637 56.655 58.200 0.153 0.000 1.090 50 S CB 0.668 63.904 63.200 0.060 0.000 1.019 50 S HN 0.406 nan 8.310 nan 0.000 0.482 51 P HA 0.265 nan 4.420 nan 0.000 0.272 51 P C -2.279 175.098 177.300 0.129 0.000 1.223 51 P CA -1.251 61.916 63.100 0.112 0.000 0.784 51 P CB 0.134 31.885 31.700 0.085 0.000 0.923 52 P HA -0.163 nan 4.420 nan 0.000 0.217 52 P C 0.749 178.113 177.300 0.107 0.000 1.148 52 P CA 1.655 64.819 63.100 0.107 0.000 0.828 52 P CB -0.333 31.413 31.700 0.077 0.000 0.783 53 N N -1.687 117.063 118.700 0.084 0.000 2.295 53 N HA 0.104 4.845 4.740 0.001 0.000 0.221 53 N C 1.062 176.605 175.510 0.054 0.000 1.129 53 N CA 0.043 53.131 53.050 0.064 0.000 0.836 53 N CB -0.773 37.738 38.487 0.039 0.000 1.040 53 N HN 0.009 nan 8.380 nan 0.000 0.494 54 G N 0.025 108.879 108.800 0.090 0.000 2.722 54 G HA2 0.111 4.071 3.960 0.001 0.000 0.201 54 G HA3 0.111 4.071 3.960 0.001 0.000 0.201 54 G C -0.567 174.358 174.900 0.042 0.000 1.926 54 G CA -0.640 44.485 45.100 0.042 0.000 0.872 54 G HN 0.270 nan 8.290 nan 0.000 0.581 55 W N 1.850 123.196 121.300 0.078 0.000 2.264 55 W HA 0.474 5.134 4.660 0.000 0.000 0.331 55 W C 0.362 176.953 176.519 0.120 0.000 1.364 55 W CA 0.157 57.560 57.345 0.096 0.000 1.253 55 W CB 0.384 29.924 29.460 0.134 0.000 1.215 55 W HN 0.232 nan 8.180 nan 0.000 0.561 56 E N 1.592 121.990 120.200 0.329 0.000 2.266 56 E HA 0.107 4.457 4.350 0.001 0.000 0.268 56 E C -0.701 175.986 176.600 0.146 0.000 0.879 56 E CA -1.097 55.427 56.400 0.208 0.000 0.762 56 E CB 1.829 31.585 29.700 0.095 0.000 1.199 56 E HN 0.222 nan 8.360 nan 0.000 0.422 57 E N 3.351 123.574 120.200 0.039 0.000 2.289 57 E HA 0.244 4.595 4.350 0.001 0.000 0.278 57 E C -1.008 175.460 176.600 -0.219 0.000 1.032 57 E CA -0.094 56.131 56.400 -0.291 0.000 0.854 57 E CB 0.574 30.060 29.700 -0.357 0.000 1.046 57 E HN 0.456 nan 8.360 nan 0.000 0.409 58 I N 2.664 123.070 120.570 -0.274 0.000 2.499 58 I HA 0.160 4.330 4.170 0.001 0.000 0.288 58 I C 0.048 176.043 176.117 -0.204 0.000 1.048 58 I CA -0.680 60.514 61.300 -0.177 0.000 1.062 58 I CB 2.082 40.018 38.000 -0.107 0.000 1.238 58 I HN 0.241 nan 8.210 nan 0.000 0.426 59 S N 2.969 118.573 115.700 -0.159 0.000 2.632 59 S HA 0.880 5.351 4.470 0.001 0.000 0.271 59 S C 0.315 174.859 174.600 -0.093 0.000 1.260 59 S CA -0.249 57.868 58.200 -0.139 0.000 1.010 59 S CB 1.828 64.961 63.200 -0.112 0.000 0.965 59 S HN 0.944 nan 8.310 nan 0.000 0.534 60 G N 0.079 108.833 108.800 -0.078 0.000 2.435 60 G HA2 0.493 4.454 3.960 0.001 0.000 0.296 60 G HA3 0.493 4.454 3.960 0.001 0.000 0.296 60 G C -2.191 172.684 174.900 -0.041 0.000 1.240 60 G CA -0.793 44.274 45.100 -0.054 0.000 0.872 60 G HN 0.584 nan 8.290 nan 0.000 0.480 61 L N 1.526 122.723 121.223 -0.044 0.000 2.365 61 L HA 0.438 4.778 4.340 0.001 0.000 0.273 61 L C -0.381 176.428 176.870 -0.102 0.000 1.000 61 L CA -1.062 53.748 54.840 -0.049 0.000 0.819 61 L CB 2.072 44.120 42.059 -0.019 0.000 1.284 61 L HN 0.848 nan 8.230 nan 0.000 0.418 62 D N 1.306 121.647 120.400 -0.098 0.000 2.440 62 D HA -0.016 4.624 4.640 0.001 0.000 0.269 62 D C 0.923 177.094 176.300 -0.215 0.000 1.249 62 D CA -0.383 53.546 54.000 -0.118 0.000 1.055 62 D CB 0.451 41.210 40.800 -0.069 0.000 1.104 62 D HN 0.608 nan 8.370 nan 0.000 0.561 63 E N -0.164 119.927 120.200 -0.182 0.000 2.338 63 E HA -0.194 4.157 4.350 0.001 0.000 0.197 63 E C 0.250 176.715 176.600 -0.225 0.000 1.007 63 E CA 0.749 57.011 56.400 -0.230 0.000 0.849 63 E CB -0.522 29.100 29.700 -0.131 0.000 0.774 63 E HN 0.389 nan 8.360 nan 0.000 0.506 64 N N 0.315 118.944 118.700 -0.119 0.000 2.322 64 N HA -0.017 4.723 4.740 0.001 0.000 0.194 64 N C -0.479 175.102 175.510 0.119 0.000 1.126 64 N CA 0.087 53.140 53.050 0.004 0.000 0.845 64 N CB -0.269 38.229 38.487 0.018 0.000 0.976 64 N HN 0.130 nan 8.380 nan 0.000 0.475 65 Y N -0.683 119.610 120.300 -0.011 0.000 3.825 65 Y HA -0.263 4.284 4.550 -0.004 0.000 0.221 65 Y C -0.013 175.880 175.900 -0.012 0.000 1.195 65 Y CA 0.369 58.462 58.100 -0.012 0.000 1.699 65 Y CB -2.633 35.821 38.460 -0.011 0.000 1.531 65 Y HN -0.128 nan 8.280 nan 0.000 0.640 66 T N 1.609 116.204 114.554 0.068 0.000 2.845 66 T HA 0.378 4.729 4.350 0.001 0.000 0.288 66 T C -2.160 172.553 174.700 0.020 0.000 0.980 66 T CA -1.418 60.708 62.100 0.043 0.000 1.071 66 T CB 1.441 70.322 68.868 0.021 0.000 0.941 66 T HN -0.176 nan 8.240 nan 0.000 0.487 67 P HA 0.268 nan 4.420 nan 0.000 0.268 67 P C -0.535 176.756 177.300 -0.014 0.000 1.205 67 P CA -0.222 62.879 63.100 0.001 0.000 0.771 67 P CB 0.235 31.936 31.700 0.002 0.000 0.858 68 I N -0.806 119.742 120.570 -0.036 0.000 2.934 68 I HA 0.647 4.818 4.170 0.001 0.000 0.306 68 I C -0.717 175.341 176.117 -0.099 0.000 1.110 68 I CA -1.518 59.752 61.300 -0.050 0.000 1.019 68 I CB 2.948 40.921 38.000 -0.044 0.000 1.227 68 I HN 0.065 nan 8.210 nan 0.000 0.434 69 R N 2.496 122.915 120.500 -0.136 0.000 2.388 69 R HA 0.449 4.790 4.340 0.001 0.000 0.314 69 R C -0.617 175.466 176.300 -0.361 0.000 0.959 69 R CA -0.566 55.363 56.100 -0.285 0.000 0.851 69 R CB 2.007 32.111 30.300 -0.327 0.000 1.168 69 R HN 0.866 nan 8.270 nan 0.000 0.472 70 T N -0.349 113.975 114.554 -0.383 0.000 2.929 70 T HA 0.466 4.816 4.350 0.001 0.000 0.284 70 T C -0.533 173.865 174.700 -0.503 0.000 1.014 70 T CA -0.505 61.428 62.100 -0.278 0.000 1.051 70 T CB 0.894 69.692 68.868 -0.117 0.000 1.028 70 T HN 0.357 nan 8.240 nan 0.000 0.485 71 Y N 1.022 121.310 120.300 -0.020 0.000 2.350 71 Y HA 0.494 5.045 4.550 0.001 0.000 0.338 71 Y C 0.431 176.502 175.900 0.285 0.000 0.961 71 Y CA -0.957 57.205 58.100 0.104 0.000 1.100 71 Y CB 1.999 40.465 38.460 0.010 0.000 1.179 71 Y HN 0.556 nan 8.280 nan 0.000 0.454 72 Q N 2.590 122.597 119.800 0.345 0.000 2.375 72 Q HA 0.753 5.094 4.340 0.001 0.000 0.271 72 Q C -1.498 174.451 176.000 -0.085 0.000 1.074 72 Q CA -1.008 54.855 55.803 0.100 0.000 0.808 72 Q CB 3.571 32.318 28.738 0.014 0.000 1.327 72 Q HN 0.551 nan 8.270 nan 0.000 0.441 73 V N 0.822 120.508 119.914 -0.379 0.000 2.891 73 V HA 0.480 4.601 4.120 0.001 0.000 0.304 73 V C -1.738 174.137 176.094 -0.364 0.000 1.171 73 V CA -0.400 61.605 62.300 -0.493 0.000 0.943 73 V CB 2.155 33.371 31.823 -1.013 0.000 1.037 73 V HN 1.003 nan 8.190 nan 0.000 0.427 74 c N 6.666 125.124 118.600 -0.236 0.000 3.173 74 c HA 0.400 4.970 4.570 0.001 0.000 0.209 74 c C -0.218 173.802 174.090 -0.117 0.000 1.229 74 c CA -0.411 55.823 56.329 -0.158 0.000 1.109 74 c CB 0.181 42.627 42.510 -0.107 0.000 1.833 74 c HN 0.856 nan 8.230 nan 0.000 0.626 75 Q N 1.637 121.359 119.800 -0.130 0.000 3.041 75 Q HA 0.118 4.459 4.340 0.001 0.000 0.372 75 Q C 1.361 177.324 176.000 -0.063 0.000 1.241 75 Q CA 0.076 55.828 55.803 -0.085 0.000 1.010 75 Q CB 0.716 29.404 28.738 -0.084 0.000 1.467 75 Q HN 0.839 nan 8.270 nan 0.000 0.462 76 V N -4.600 115.282 119.914 -0.054 0.000 3.461 76 V HA 0.030 4.150 4.120 0.001 0.000 0.267 76 V C 1.821 177.901 176.094 -0.023 0.000 1.186 76 V CA 1.252 63.530 62.300 -0.036 0.000 1.154 76 V CB -0.860 30.944 31.823 -0.031 0.000 0.802 76 V HN 0.386 nan 8.190 nan 0.000 0.474 77 M N -0.341 119.245 119.600 -0.023 0.000 2.441 77 M HA 0.426 4.907 4.480 0.001 0.000 0.244 77 M C 0.743 177.036 176.300 -0.011 0.000 1.122 77 M CA 0.827 56.117 55.300 -0.015 0.000 1.041 77 M CB -0.655 31.936 32.600 -0.015 0.000 1.438 77 M HN 0.597 nan 8.290 nan 0.000 0.484 78 E N 1.530 121.722 120.200 -0.013 0.000 2.222 78 E HA 0.506 4.856 4.350 0.001 0.000 0.267 78 E C -2.690 173.907 176.600 -0.004 0.000 0.884 78 E CA -2.121 54.275 56.400 -0.007 0.000 0.764 78 E CB 2.410 32.105 29.700 -0.007 0.000 1.169 78 E HN 0.328 nan 8.360 nan 0.000 0.413 79 P HA 0.102 nan 4.420 nan 0.000 0.274 79 P C -0.936 176.371 177.300 0.011 0.000 1.256 79 P CA -0.350 62.753 63.100 0.006 0.000 0.795 79 P CB 0.342 32.047 31.700 0.008 0.000 1.038 80 N N -1.234 117.477 118.700 0.017 0.000 2.667 80 N HA -0.150 4.590 4.740 0.001 0.000 0.263 80 N C -0.327 175.203 175.510 0.033 0.000 1.038 80 N CA 0.317 53.383 53.050 0.027 0.000 0.749 80 N CB -0.878 37.626 38.487 0.028 0.000 0.892 80 N HN 0.406 nan 8.380 nan 0.000 0.546 81 Q N 0.893 120.710 119.800 0.027 0.000 2.314 81 Q HA 0.282 4.622 4.340 0.001 0.000 0.258 81 Q C 0.168 176.206 176.000 0.062 0.000 0.954 81 Q CA 0.180 55.999 55.803 0.027 0.000 0.890 81 Q CB 1.113 29.846 28.738 -0.009 0.000 1.210 81 Q HN 0.401 nan 8.270 nan 0.000 0.410 82 N N 2.810 121.570 118.700 0.099 0.000 2.716 82 N HA 0.096 4.836 4.740 0.001 0.000 0.245 82 N C -1.602 174.079 175.510 0.285 0.000 1.495 82 N CA -0.190 52.975 53.050 0.192 0.000 0.759 82 N CB 0.343 38.961 38.487 0.218 0.000 1.261 82 N HN 0.316 nan 8.380 nan 0.000 0.515 83 N N 1.378 120.193 118.700 0.191 0.000 2.437 83 N HA 0.242 4.982 4.740 0.001 0.000 0.259 83 N C -0.945 174.816 175.510 0.419 0.000 0.983 83 N CA -0.105 53.103 53.050 0.265 0.000 0.937 83 N CB 0.760 39.264 38.487 0.028 0.000 1.122 83 N HN 0.301 nan 8.380 nan 0.000 0.499 84 W N 1.979 123.450 121.300 0.284 0.000 2.551 84 W HA 0.532 5.193 4.660 0.002 0.000 0.330 84 W C -0.126 176.476 176.519 0.138 0.000 1.063 84 W CA -0.689 56.755 57.345 0.164 0.000 1.222 84 W CB 1.013 30.430 29.460 -0.072 0.000 1.349 84 W HN 0.245 nan 8.180 nan 0.000 0.536 85 L N 4.060 125.309 121.223 0.043 0.000 2.410 85 L HA 0.619 4.959 4.340 0.001 0.000 0.270 85 L C -0.778 176.065 176.870 -0.045 0.000 0.983 85 L CA -0.966 53.813 54.840 -0.102 0.000 0.822 85 L CB 1.493 43.138 42.059 -0.689 0.000 1.285 85 L HN 0.462 nan 8.230 nan 0.000 0.409 86 R N 2.462 122.943 120.500 -0.032 0.000 2.561 86 R HA 0.588 4.929 4.340 0.001 0.000 0.297 86 R C -0.595 175.523 176.300 -0.304 0.000 0.969 86 R CA -0.183 55.835 56.100 -0.137 0.000 0.879 86 R CB 1.580 31.828 30.300 -0.087 0.000 1.178 86 R HN 0.875 nan 8.270 nan 0.000 0.445 87 T N 1.019 115.206 114.554 -0.613 0.000 2.766 87 T HA 0.180 4.531 4.350 0.001 0.000 0.295 87 T C 0.480 174.956 174.700 -0.375 0.000 1.024 87 T CA -0.675 60.711 62.100 -1.189 0.000 1.018 87 T CB 0.491 68.727 68.868 -1.053 0.000 1.002 87 T HN 0.471 nan 8.240 nan 0.000 0.532 88 N N -0.125 118.416 118.700 -0.264 0.000 2.399 88 N HA 0.118 4.859 4.740 0.001 0.000 0.250 88 N C -0.492 175.074 175.510 0.093 0.000 1.272 88 N CA -0.610 52.521 53.050 0.135 0.000 0.928 88 N CB -0.000 38.618 38.487 0.219 0.000 1.158 88 N HN 0.849 nan 8.380 nan 0.000 0.463 89 W N 1.350 122.610 121.300 -0.067 0.000 2.257 89 W HA 0.189 4.850 4.660 0.001 0.000 0.337 89 W C -0.413 175.864 176.519 -0.405 0.000 1.321 89 W CA 0.113 57.161 57.345 -0.495 0.000 1.267 89 W CB 0.111 29.321 29.460 -0.416 0.000 1.187 89 W HN 0.303 nan 8.180 nan 0.000 0.565 90 I N 6.547 126.350 120.570 -1.279 0.000 2.382 90 I HA 0.079 4.249 4.170 0.001 0.000 0.286 90 I C 0.375 175.575 176.117 -1.528 0.000 1.002 90 I CA -0.889 59.706 61.300 -1.175 0.000 1.135 90 I CB 1.419 38.635 38.000 -1.307 0.000 1.288 90 I HN 0.318 nan 8.210 nan 0.000 0.448 91 S N 4.808 119.877 115.700 -1.052 0.000 2.549 91 S HA 0.053 4.523 4.470 0.001 0.000 0.286 91 S C 1.284 175.666 174.600 -0.363 0.000 1.314 91 S CA -0.279 57.489 58.200 -0.721 0.000 1.062 91 S CB 0.549 63.622 63.200 -0.212 0.000 0.865 91 S HN 0.794 nan 8.310 nan 0.000 0.498 92 K N 4.103 124.371 120.400 -0.219 0.000 2.365 92 K HA 0.248 4.569 4.320 0.001 0.000 0.197 92 K C 1.445 177.962 176.600 -0.139 0.000 1.042 92 K CA 0.561 56.798 56.287 -0.085 0.000 0.987 92 K CB -0.707 31.732 32.500 -0.102 0.000 0.779 92 K HN 0.840 nan 8.250 nan 0.000 0.484 93 G N 2.329 111.069 108.800 -0.100 0.000 2.629 93 G HA2 -0.372 3.588 3.960 0.001 0.000 0.313 93 G HA3 -0.372 3.588 3.960 0.001 0.000 0.313 93 G C 0.352 175.168 174.900 -0.140 0.000 1.217 93 G CA 0.477 45.539 45.100 -0.063 0.000 0.994 93 G HN 0.420 nan 8.290 nan 0.000 0.549 94 N N 2.368 120.944 118.700 -0.206 0.000 2.270 94 N HA 0.419 5.159 4.740 0.001 0.000 0.198 94 N C 0.937 176.103 175.510 -0.574 0.000 1.117 94 N CA 0.763 53.664 53.050 -0.248 0.000 0.845 94 N CB 0.420 38.888 38.487 -0.032 0.000 0.980 94 N HN 0.918 nan 8.380 nan 0.000 0.486 95 A N 0.600 122.848 122.820 -0.953 0.000 2.483 95 A HA 0.109 4.430 4.320 0.001 0.000 0.238 95 A C 1.073 178.394 177.584 -0.438 0.000 1.070 95 A CA 0.193 51.616 52.037 -1.024 0.000 0.770 95 A CB 0.785 19.303 19.000 -0.803 0.000 1.008 95 A HN 0.080 nan 8.150 nan 0.000 0.497 96 Q N 1.003 120.631 119.800 -0.286 0.000 2.412 96 Q HA 0.169 4.510 4.340 0.001 0.000 0.203 96 Q C 0.100 175.974 176.000 -0.210 0.000 0.958 96 Q CA 0.188 55.877 55.803 -0.191 0.000 0.823 96 Q CB -0.284 28.389 28.738 -0.108 0.000 1.236 96 Q HN 0.740 nan 8.270 nan 0.000 0.580 97 R N 1.162 121.567 120.500 -0.159 0.000 2.491 97 R HA 0.346 4.687 4.340 0.001 0.000 0.283 97 R C -0.095 176.049 176.300 -0.260 0.000 1.072 97 R CA 0.154 56.103 56.100 -0.252 0.000 1.048 97 R CB 0.049 30.209 30.300 -0.233 0.000 0.983 97 R HN 0.305 nan 8.270 nan 0.000 0.450 98 I N 3.527 123.834 120.570 -0.439 0.000 2.465 98 I HA 0.316 4.487 4.170 0.001 0.000 0.291 98 I C -0.513 175.266 176.117 -0.564 0.000 1.014 98 I CA -0.684 60.404 61.300 -0.354 0.000 1.093 98 I CB 1.293 39.056 38.000 -0.395 0.000 1.267 98 I HN 0.283 nan 8.210 nan 0.000 0.431 99 F N 5.050 124.762 119.950 -0.397 0.000 2.422 99 F HA 0.576 5.104 4.527 0.002 0.000 0.333 99 F C -0.014 175.466 175.800 -0.533 0.000 1.095 99 F CA -0.796 56.867 58.000 -0.561 0.000 1.038 99 F CB 1.740 40.187 39.000 -0.922 0.000 1.156 99 F HN -0.039 nan 8.300 nan 0.000 0.483 100 V N 2.254 122.106 119.914 -0.104 0.000 2.443 100 V HA 0.300 4.421 4.120 0.001 0.000 0.293 100 V C -0.572 175.626 176.094 0.174 0.000 1.021 100 V CA -0.872 61.455 62.300 0.045 0.000 0.848 100 V CB 1.479 33.334 31.823 0.053 0.000 0.998 100 V HN 0.748 nan 8.190 nan 0.000 0.424 101 E N 5.240 125.620 120.200 0.300 0.000 2.151 101 E HA 0.626 4.977 4.350 0.001 0.000 0.275 101 E C -1.565 175.225 176.600 0.318 0.000 0.936 101 E CA -0.594 56.008 56.400 0.337 0.000 0.777 101 E CB 1.443 31.394 29.700 0.420 0.000 1.108 101 E HN 0.621 nan 8.360 nan 0.000 0.401 102 L N 4.295 125.715 121.223 0.327 0.000 2.333 102 L HA 0.515 4.855 4.340 0.001 0.000 0.280 102 L C -0.300 176.821 176.870 0.417 0.000 1.004 102 L CA -0.819 54.254 54.840 0.389 0.000 0.820 102 L CB 1.709 44.045 42.059 0.462 0.000 1.247 102 L HN 0.359 nan 8.230 nan 0.000 0.416 103 K N 4.252 124.860 120.400 0.347 0.000 2.292 103 K HA 0.733 5.053 4.320 0.001 0.000 0.257 103 K C -1.235 175.563 176.600 0.330 0.000 0.940 103 K CA -0.487 55.947 56.287 0.246 0.000 0.811 103 K CB 2.015 34.587 32.500 0.121 0.000 1.120 103 K HN 0.442 nan 8.250 nan 0.000 0.428 104 F N -1.890 118.129 119.950 0.116 0.000 2.678 104 F HA 0.481 5.009 4.527 0.003 0.000 0.308 104 F C -0.800 175.054 175.800 0.089 0.000 1.118 104 F CA -0.932 57.130 58.000 0.104 0.000 0.959 104 F CB 1.678 40.776 39.000 0.163 0.000 1.305 104 F HN 0.269 nan 8.300 nan 0.000 0.443 105 T N 2.504 117.150 114.554 0.154 0.000 2.950 105 T HA 0.822 5.173 4.350 0.001 0.000 0.288 105 T C -1.270 173.558 174.700 0.214 0.000 1.035 105 T CA -0.398 61.743 62.100 0.068 0.000 1.028 105 T CB 1.608 70.489 68.868 0.023 0.000 1.109 105 T HN 0.779 nan 8.240 nan 0.000 0.514 106 L N 1.312 122.627 121.223 0.154 0.000 2.305 106 L HA 0.796 5.137 4.340 0.001 0.000 0.239 106 L C -1.378 175.547 176.870 0.091 0.000 1.146 106 L CA -0.908 54.040 54.840 0.180 0.000 1.038 106 L CB 1.905 44.141 42.059 0.296 0.000 1.591 106 L HN 0.577 nan 8.230 nan 0.000 0.438 107 R N 0.575 121.124 120.500 0.082 0.000 2.510 107 R HA 0.268 4.608 4.340 0.001 0.000 0.287 107 R C -1.705 174.625 176.300 0.050 0.000 1.084 107 R CA -0.638 55.491 56.100 0.048 0.000 0.934 107 R CB 1.253 31.567 30.300 0.024 0.000 1.201 107 R HN 0.468 nan 8.270 nan 0.000 0.431 108 D N 2.194 122.619 120.400 0.042 0.000 2.531 108 D HA -0.082 4.558 4.640 0.001 0.000 0.239 108 D C 0.098 176.413 176.300 0.026 0.000 1.144 108 D CA 0.361 54.382 54.000 0.035 0.000 0.869 108 D CB 0.751 41.566 40.800 0.026 0.000 1.160 108 D HN 0.605 nan 8.370 nan 0.000 0.484 109 c N 4.950 123.565 118.600 0.026 0.000 2.376 109 c HA 0.084 4.655 4.570 0.001 0.000 0.407 109 c C 1.475 175.573 174.090 0.013 0.000 1.303 109 c CA -0.500 55.839 56.329 0.018 0.000 1.572 109 c CB -1.851 40.670 42.510 0.018 0.000 1.706 109 c HN 0.461 nan 8.230 nan 0.000 0.593 110 N N -0.346 118.361 118.700 0.012 0.000 2.266 110 N HA -0.032 4.709 4.740 0.001 0.000 0.217 110 N C 1.784 177.298 175.510 0.006 0.000 1.211 110 N CA 0.719 53.774 53.050 0.009 0.000 0.881 110 N CB -0.168 38.325 38.487 0.010 0.000 1.153 110 N HN 0.592 nan 8.380 nan 0.000 0.489 111 S N 0.485 116.189 115.700 0.007 0.000 2.481 111 S HA 0.117 4.587 4.470 0.001 0.000 0.231 111 S C 0.785 175.386 174.600 0.001 0.000 0.996 111 S CA 0.122 58.325 58.200 0.004 0.000 0.942 111 S CB -0.320 62.883 63.200 0.005 0.000 0.768 111 S HN 0.117 nan 8.310 nan 0.000 0.520 112 L N 2.439 123.662 121.223 0.001 0.000 2.309 112 L HA 0.587 4.928 4.340 0.001 0.000 0.282 112 L C -2.609 174.259 176.870 -0.002 0.000 1.036 112 L CA -2.334 52.505 54.840 -0.003 0.000 0.806 112 L CB 0.862 42.918 42.059 -0.005 0.000 1.220 112 L HN -0.018 nan 8.230 nan 0.000 0.429 113 P HA 0.267 nan 4.420 nan 0.000 0.296 113 P C 0.140 177.438 177.300 -0.003 0.000 1.306 113 P CA -0.165 62.934 63.100 -0.003 0.000 0.818 113 P CB 1.675 33.373 31.700 -0.003 0.000 0.969 114 G N 2.098 110.897 108.800 -0.002 0.000 2.392 114 G HA2 -0.049 3.912 3.960 0.001 0.000 0.290 114 G HA3 -0.049 3.912 3.960 0.001 0.000 0.290 114 G C 0.286 175.184 174.900 -0.003 0.000 1.032 114 G CA 0.130 45.229 45.100 -0.002 0.000 1.269 114 G HN 0.632 nan 8.290 nan 0.000 0.511 115 V N -2.111 117.802 119.914 -0.001 0.000 3.193 115 V HA 0.515 4.635 4.120 0.001 0.000 0.237 115 V C 1.531 177.625 176.094 0.001 0.000 1.447 115 V CA 0.584 62.883 62.300 -0.002 0.000 1.227 115 V CB -0.389 31.432 31.823 -0.003 0.000 1.040 115 V HN 0.422 nan 8.190 nan 0.000 0.458 120 K N 2.145 122.557 120.400 0.020 0.000 2.350 120 K HA 0.525 4.846 4.320 0.001 0.000 0.241 120 K C -0.178 176.453 176.600 0.052 0.000 0.994 120 K CA -0.414 55.894 56.287 0.035 0.000 0.839 120 K CB 2.001 34.524 32.500 0.039 0.000 1.244 120 K HN 0.738 nan 8.250 nan 0.000 0.443 121 E N 0.365 120.605 120.200 0.067 0.000 2.693 121 E HA 0.049 4.400 4.350 0.001 0.000 0.214 121 E C -0.575 176.102 176.600 0.129 0.000 0.990 121 E CA -0.070 56.389 56.400 0.097 0.000 1.047 121 E CB 1.228 30.978 29.700 0.083 0.000 1.039 121 E HN 0.639 nan 8.360 nan 0.000 0.475 122 T N -1.812 112.808 114.554 0.110 0.000 2.887 122 T HA 0.711 5.061 4.350 0.001 0.000 0.292 122 T C -0.547 174.258 174.700 0.175 0.000 1.087 122 T CA -0.962 61.191 62.100 0.087 0.000 1.009 122 T CB 1.420 70.285 68.868 -0.004 0.000 1.203 122 T HN 0.093 nan 8.240 nan 0.000 0.518 123 F N -1.110 118.810 119.950 -0.051 0.000 2.664 123 F HA 0.791 5.318 4.527 0.000 0.000 0.317 123 F C -1.237 174.535 175.800 -0.046 0.000 1.108 123 F CA -1.332 56.654 58.000 -0.022 0.000 0.957 123 F CB 1.245 40.272 39.000 0.046 0.000 1.365 123 F HN 0.444 nan 8.300 nan 0.000 0.475 124 N N 1.551 120.278 118.700 0.045 0.000 2.399 124 N HA 0.514 5.255 4.740 0.001 0.000 0.295 124 N C -1.769 173.681 175.510 -0.100 0.000 1.048 124 N CA -0.470 52.486 53.050 -0.156 0.000 0.886 124 N CB 2.311 40.726 38.487 -0.121 0.000 1.185 124 N HN 0.761 nan 8.380 nan 0.000 0.487 125 L N 2.753 123.809 121.223 -0.279 0.000 2.307 125 L HA 0.523 4.864 4.340 0.001 0.000 0.284 125 L C -1.495 175.205 176.870 -0.282 0.000 1.023 125 L CA -0.343 54.393 54.840 -0.174 0.000 0.810 125 L CB 0.379 42.370 42.059 -0.113 0.000 1.231 125 L HN 0.414 nan 8.230 nan 0.000 0.423 126 Y N 3.976 124.225 120.300 -0.084 0.000 2.633 126 Y HA 0.652 5.203 4.550 0.001 0.000 0.339 126 Y C -0.777 175.278 175.900 0.257 0.000 1.045 126 Y CA -0.516 57.651 58.100 0.111 0.000 1.098 126 Y CB 1.820 40.404 38.460 0.206 0.000 1.296 126 Y HN 0.605 nan 8.280 nan 0.000 0.494 127 Y N -0.835 119.713 120.300 0.413 0.000 2.609 127 Y HA 0.745 5.296 4.550 0.001 0.000 0.342 127 Y C -2.243 173.869 175.900 0.353 0.000 1.058 127 Y CA -1.876 56.442 58.100 0.364 0.000 1.055 127 Y CB 1.839 40.383 38.460 0.141 0.000 1.292 127 Y HN 0.547 nan 8.280 nan 0.000 0.476 128 Y N 1.369 121.729 120.300 0.101 0.000 2.361 128 Y HA 0.431 4.981 4.550 0.001 0.000 0.328 128 Y C -1.069 174.924 175.900 0.155 0.000 1.044 128 Y CA -1.230 56.747 58.100 -0.204 0.000 1.085 128 Y CB 1.799 39.827 38.460 -0.721 0.000 1.194 128 Y HN 0.883 nan 8.280 nan 0.000 0.438 129 E N 3.456 123.429 120.200 -0.377 0.000 2.289 129 E HA 0.417 4.767 4.350 0.001 0.000 0.278 129 E C -0.914 175.294 176.600 -0.654 0.000 1.032 129 E CA -0.059 56.167 56.400 -0.290 0.000 0.854 129 E CB 1.339 30.962 29.700 -0.129 0.000 1.046 129 E HN 0.661 nan 8.360 nan 0.000 0.409 130 T N 2.316 116.706 114.554 -0.274 0.000 3.012 130 T HA 0.070 4.421 4.350 0.001 0.000 0.330 130 T C -0.181 174.547 174.700 0.047 0.000 1.321 130 T CA -0.758 61.249 62.100 -0.155 0.000 1.067 130 T CB 1.212 70.031 68.868 -0.083 0.000 1.235 130 T HN 0.300 nan 8.240 nan 0.000 0.479 131 D N 1.497 121.823 120.400 -0.123 0.000 2.144 131 D HA 0.068 4.708 4.640 0.001 0.000 0.200 131 D C -0.098 175.810 176.300 -0.654 0.000 0.978 131 D CA 1.702 55.467 54.000 -0.392 0.000 0.833 131 D CB 0.138 40.541 40.800 -0.663 0.000 0.961 131 D HN 0.556 nan 8.370 nan 0.000 0.470 132 Y N -0.356 119.856 120.300 -0.147 0.000 2.442 132 Y HA 0.210 4.760 4.550 0.001 0.000 0.344 132 Y C -0.167 175.437 175.900 -0.493 0.000 0.976 132 Y CA -1.468 56.382 58.100 -0.416 0.000 1.040 132 Y CB 1.453 39.771 38.460 -0.236 0.000 1.228 132 Y HN -0.355 nan 8.280 nan 0.000 0.451 133 D N 2.231 122.204 120.400 -0.711 0.000 2.385 133 D HA 0.044 4.684 4.640 0.001 0.000 0.260 133 D C -0.355 175.927 176.300 -0.029 0.000 1.326 133 D CA 0.656 54.427 54.000 -0.382 0.000 1.023 133 D CB 0.236 40.772 40.800 -0.439 0.000 1.083 133 D HN 0.513 nan 8.370 nan 0.000 0.517 134 T N 1.746 116.374 114.554 0.125 0.000 2.885 134 T HA 0.635 4.986 4.350 0.001 0.000 0.285 134 T C 0.005 174.773 174.700 0.113 0.000 1.019 134 T CA 0.345 62.503 62.100 0.097 0.000 1.010 134 T CB 0.896 69.811 68.868 0.077 0.000 1.022 134 T HN 0.654 nan 8.240 nan 0.000 0.466 135 G N 3.275 112.107 108.800 0.053 0.000 2.977 135 G HA2 -0.162 3.798 3.960 0.001 0.000 0.686 135 G HA3 -0.162 3.798 3.960 0.001 0.000 0.686 135 G C 0.150 175.052 174.900 0.003 0.000 1.088 135 G CA -0.179 44.930 45.100 0.015 0.000 0.845 135 G HN 0.898 nan 8.290 nan 0.000 0.565 136 R N 1.012 121.511 120.500 -0.002 0.000 2.317 136 R HA 0.074 4.415 4.340 0.001 0.000 0.208 136 R C 0.810 177.084 176.300 -0.042 0.000 0.914 136 R CA -0.177 55.921 56.100 -0.003 0.000 1.060 136 R CB 0.092 30.410 30.300 0.029 0.000 1.015 136 R HN 0.552 nan 8.270 nan 0.000 0.498 137 N N 1.084 119.744 118.700 -0.068 0.000 2.530 137 N HA 0.182 4.922 4.740 0.001 0.000 0.277 137 N C -0.382 175.042 175.510 -0.143 0.000 1.168 137 N CA 0.028 53.022 53.050 -0.093 0.000 0.979 137 N CB 1.428 39.861 38.487 -0.090 0.000 1.141 137 N HN -0.011 nan 8.380 nan 0.000 0.459 138 I N 2.364 122.830 120.570 -0.174 0.000 2.330 138 I HA 0.224 4.394 4.170 0.001 0.000 0.286 138 I C -0.352 175.546 176.117 -0.365 0.000 1.025 138 I CA -0.834 60.311 61.300 -0.259 0.000 1.197 138 I CB 0.505 38.316 38.000 -0.315 0.000 1.358 138 I HN 0.159 nan 8.210 nan 0.000 0.467 139 R N 4.691 125.018 120.500 -0.288 0.000 2.278 139 R HA 0.302 4.643 4.340 0.001 0.000 0.322 139 R C 0.525 176.604 176.300 -0.369 0.000 1.058 139 R CA -0.601 55.303 56.100 -0.326 0.000 0.991 139 R CB -0.227 29.917 30.300 -0.259 0.000 1.140 139 R HN 0.528 nan 8.270 nan 0.000 0.518 140 E N 1.376 121.186 120.200 -0.649 0.000 2.147 140 E HA -0.274 4.077 4.350 0.001 0.000 0.199 140 E C 0.565 176.987 176.600 -0.297 0.000 1.005 140 E CA 1.390 57.299 56.400 -0.818 0.000 0.810 140 E CB -0.050 29.170 29.700 -0.800 0.000 0.736 140 E HN 0.491 nan 8.360 nan 0.000 0.460 141 N N 0.405 118.978 118.700 -0.212 0.000 2.515 141 N HA -0.011 4.729 4.740 0.001 0.000 0.185 141 N C 1.500 176.946 175.510 -0.108 0.000 1.109 141 N CA 0.539 53.524 53.050 -0.107 0.000 0.903 141 N CB 0.182 38.614 38.487 -0.092 0.000 0.969 141 N HN 0.250 nan 8.380 nan 0.000 0.450 142 L N -0.495 120.609 121.223 -0.198 0.000 2.418 142 L HA 0.059 4.400 4.340 0.001 0.000 0.218 142 L C 0.057 176.751 176.870 -0.293 0.000 1.125 142 L CA 0.252 54.893 54.840 -0.332 0.000 0.835 142 L CB -0.127 41.493 42.059 -0.732 0.000 0.953 142 L HN 0.034 nan 8.230 nan 0.000 0.454 143 Y N -0.189 119.993 120.300 -0.197 0.000 2.319 143 Y HA 0.181 4.731 4.550 0.001 0.000 0.328 143 Y C 0.295 176.260 175.900 0.109 0.000 1.133 143 Y CA -0.305 57.782 58.100 -0.023 0.000 1.265 143 Y CB 0.935 39.371 38.460 -0.040 0.000 1.218 143 Y HN -0.346 nan 8.280 nan 0.000 0.508 144 V N 4.643 124.633 119.914 0.127 0.000 2.394 144 V HA 0.185 4.305 4.120 0.001 0.000 0.282 144 V C 0.005 176.203 176.094 0.173 0.000 1.031 144 V CA -1.471 60.845 62.300 0.028 0.000 0.881 144 V CB 1.209 32.822 31.823 -0.350 0.000 0.982 144 V HN 0.597 nan 8.190 nan 0.000 0.451 145 K N 3.772 124.242 120.400 0.117 0.000 2.416 145 K HA 0.290 4.611 4.320 0.001 0.000 0.283 145 K C 0.543 177.066 176.600 -0.128 0.000 1.037 145 K CA -0.129 55.985 56.287 -0.288 0.000 0.995 145 K CB 0.633 32.919 32.500 -0.357 0.000 0.938 145 K HN 0.598 nan 8.250 nan 0.000 0.475 146 I N 1.842 122.326 120.570 -0.142 0.000 2.270 146 I HA -0.001 4.170 4.170 0.001 0.000 0.239 146 I C 0.515 176.556 176.117 -0.128 0.000 1.080 146 I CA 0.629 61.897 61.300 -0.053 0.000 1.383 146 I CB 0.122 38.109 38.000 -0.020 0.000 1.097 146 I HN 0.689 nan 8.210 nan 0.000 0.420 147 D N -1.459 118.819 120.400 -0.204 0.000 2.694 147 D HA 0.195 4.836 4.640 0.001 0.000 0.260 147 D C -1.141 175.006 176.300 -0.256 0.000 1.250 147 D CA -0.357 53.529 54.000 -0.190 0.000 0.763 147 D CB 1.608 42.327 40.800 -0.135 0.000 1.311 147 D HN -0.200 nan 8.370 nan 0.000 0.420 148 T N 1.576 116.005 114.554 -0.209 0.000 2.851 148 T HA 0.400 4.751 4.350 0.001 0.000 0.298 148 T C 0.150 174.687 174.700 -0.272 0.000 0.977 148 T CA -0.334 61.629 62.100 -0.229 0.000 1.126 148 T CB 0.235 69.019 68.868 -0.140 0.000 0.916 148 T HN 0.143 nan 8.240 nan 0.000 0.529 149 I N 2.999 123.285 120.570 -0.473 0.000 2.339 149 I HA 0.584 4.755 4.170 0.001 0.000 0.290 149 I C 0.367 176.255 176.117 -0.380 0.000 0.994 149 I CA -0.920 60.050 61.300 -0.550 0.000 1.191 149 I CB 0.610 37.912 38.000 -1.163 0.000 1.343 149 I HN 0.656 nan 8.210 nan 0.000 0.458 150 A N 4.893 127.681 122.820 -0.054 0.000 2.356 150 A HA 0.899 5.220 4.320 0.001 0.000 0.323 150 A C 0.024 177.828 177.584 0.367 0.000 1.119 150 A CA -0.601 51.507 52.037 0.118 0.000 0.790 150 A CB 1.464 20.505 19.000 0.067 0.000 1.273 150 A HN 0.795 nan 8.150 nan 0.000 0.452 151 A N 0.959 124.011 122.820 0.386 0.000 2.406 151 A HA 0.482 4.803 4.320 0.001 0.000 0.243 151 A C -0.176 177.484 177.584 0.125 0.000 1.082 151 A CA -0.287 51.919 52.037 0.282 0.000 0.786 151 A CB -0.222 18.914 19.000 0.226 0.000 1.029 151 A HN 0.804 nan 8.150 nan 0.000 0.495 152 D N 0.650 121.073 120.400 0.039 0.000 2.449 152 D HA 0.317 4.957 4.640 0.001 0.000 0.236 152 D C 0.430 176.747 176.300 0.029 0.000 1.149 152 D CA 0.555 54.568 54.000 0.022 0.000 0.878 152 D CB 0.487 41.278 40.800 -0.014 0.000 1.198 152 D HN 0.654 nan 8.370 nan 0.000 0.446 153 E N -0.095 120.121 120.200 0.026 0.000 2.384 153 E HA 0.326 4.677 4.350 0.001 0.000 0.266 153 E C -0.431 176.179 176.600 0.016 0.000 1.012 153 E CA -0.382 56.033 56.400 0.024 0.000 0.901 153 E CB 0.918 30.630 29.700 0.021 0.000 0.967 153 E HN 0.128 nan 8.360 nan 0.000 0.435 166 K N 1.839 122.217 120.400 -0.036 0.000 2.227 166 K HA 0.702 5.022 4.320 0.001 0.000 0.280 166 K C -0.854 175.691 176.600 -0.091 0.000 1.041 166 K CA -0.593 55.661 56.287 -0.056 0.000 0.905 166 K CB 1.161 33.630 32.500 -0.051 0.000 1.068 166 K HN 0.605 nan 8.250 nan 0.000 0.470 167 L N 3.232 124.395 121.223 -0.100 0.000 2.281 167 L HA 0.281 4.622 4.340 0.001 0.000 0.285 167 L C -0.384 176.359 176.870 -0.213 0.000 1.074 167 L CA -0.390 54.364 54.840 -0.143 0.000 0.817 167 L CB 0.734 42.739 42.059 -0.091 0.000 1.168 167 L HN 0.778 nan 8.230 nan 0.000 0.434 168 N N 3.275 121.722 118.700 -0.422 0.000 2.456 168 N HA 0.395 5.136 4.740 0.001 0.000 0.288 168 N C -0.847 174.429 175.510 -0.390 0.000 1.059 168 N CA -0.420 52.317 53.050 -0.522 0.000 0.946 168 N CB 1.516 39.400 38.487 -1.005 0.000 1.150 168 N HN 0.524 nan 8.380 nan 0.000 0.479 169 T N 1.464 115.939 114.554 -0.132 0.000 2.809 169 T HA 0.310 4.660 4.350 0.001 0.000 0.284 169 T C -0.495 174.282 174.700 0.127 0.000 0.992 169 T CA -0.674 61.447 62.100 0.036 0.000 0.957 169 T CB 1.606 70.498 68.868 0.040 0.000 0.942 169 T HN 0.267 nan 8.240 nan 0.000 0.439 170 E N 2.351 122.701 120.200 0.251 0.000 2.224 170 E HA 0.510 4.860 4.350 0.001 0.000 0.265 170 E C -1.032 175.696 176.600 0.214 0.000 0.878 170 E CA -0.617 55.926 56.400 0.239 0.000 0.759 170 E CB 2.684 32.572 29.700 0.315 0.000 1.164 170 E HN 0.316 nan 8.360 nan 0.000 0.414 171 V N 3.879 123.896 119.914 0.171 0.000 2.495 171 V HA 0.510 4.631 4.120 0.001 0.000 0.298 171 V C -0.058 176.114 176.094 0.130 0.000 1.031 171 V CA -0.821 61.590 62.300 0.185 0.000 0.871 171 V CB 1.701 33.657 31.823 0.222 0.000 0.988 171 V HN 0.411 nan 8.190 nan 0.000 0.432 172 R N 2.600 123.154 120.500 0.091 0.000 2.686 172 R HA 0.526 4.867 4.340 0.001 0.000 0.286 172 R C -0.651 175.577 176.300 -0.120 0.000 0.969 172 R CA -0.703 55.393 56.100 -0.006 0.000 0.898 172 R CB 2.408 32.683 30.300 -0.041 0.000 1.183 172 R HN 0.835 nan 8.270 nan 0.000 0.456 173 E N 3.505 123.565 120.200 -0.233 0.000 2.175 173 E HA 0.455 4.805 4.350 0.001 0.000 0.278 173 E C -0.380 175.957 176.600 -0.438 0.000 0.969 173 E CA -0.554 55.523 56.400 -0.537 0.000 0.796 173 E CB 0.982 30.312 29.700 -0.617 0.000 1.104 173 E HN 0.552 nan 8.360 nan 0.000 0.395 174 I N 0.790 121.043 120.570 -0.529 0.000 3.108 174 I HA 0.902 5.073 4.170 0.001 0.000 0.312 174 I C 0.417 176.226 176.117 -0.513 0.000 1.095 174 I CA -0.405 60.587 61.300 -0.513 0.000 1.000 174 I CB 1.862 39.454 38.000 -0.680 0.000 1.229 174 I HN 0.756 nan 8.210 nan 0.000 0.454 175 G N 2.545 111.064 108.800 -0.469 0.000 2.681 175 G HA2 -0.103 3.857 3.960 0.001 0.000 0.220 175 G HA3 -0.103 3.857 3.960 0.001 0.000 0.220 175 G C -2.911 171.830 174.900 -0.265 0.000 1.353 175 G CA -0.662 44.207 45.100 -0.385 0.000 0.872 175 G HN 0.732 nan 8.290 nan 0.000 0.557 176 P HA 0.426 nan 4.420 nan 0.000 0.266 176 P C 0.283 177.449 177.300 -0.224 0.000 1.195 176 P CA -0.144 62.822 63.100 -0.224 0.000 0.768 176 P CB 0.332 31.935 31.700 -0.162 0.000 0.838 177 L N 1.569 122.633 121.223 -0.265 0.000 2.375 177 L HA 0.214 4.554 4.340 0.001 0.000 0.271 177 L C 1.615 178.393 176.870 -0.152 0.000 1.107 177 L CA -0.136 54.568 54.840 -0.228 0.000 0.806 177 L CB 1.071 42.944 42.059 -0.310 0.000 1.146 177 L HN 0.457 nan 8.230 nan 0.000 0.447 178 S N -0.020 115.614 115.700 -0.109 0.000 2.470 178 S HA 0.104 4.575 4.470 0.001 0.000 0.222 178 S C 0.801 175.351 174.600 -0.082 0.000 1.024 178 S CA -0.113 58.036 58.200 -0.086 0.000 0.931 178 S CB 0.186 63.347 63.200 -0.065 0.000 0.791 178 S HN 0.448 nan 8.310 nan 0.000 0.513 179 K N 1.658 122.006 120.400 -0.086 0.000 2.098 179 K HA 0.376 4.696 4.320 0.001 0.000 0.244 179 K C 0.836 177.399 176.600 -0.060 0.000 1.014 179 K CA -0.396 55.843 56.287 -0.079 0.000 0.917 179 K CB 0.437 32.886 32.500 -0.086 0.000 1.072 179 K HN 0.100 nan 8.250 nan 0.000 0.477 180 K N 0.124 120.506 120.400 -0.029 0.000 2.097 180 K HA -0.057 4.263 4.320 0.001 0.000 0.206 180 K C 1.148 177.762 176.600 0.023 0.000 1.049 180 K CA 1.322 57.634 56.287 0.040 0.000 0.933 180 K CB 0.089 32.645 32.500 0.094 0.000 0.717 180 K HN 0.747 nan 8.250 nan 0.000 0.442 181 G N -0.365 108.444 108.800 0.016 0.000 2.706 181 G HA2 0.552 4.513 3.960 0.001 0.000 0.307 181 G HA3 0.552 4.513 3.960 0.001 0.000 0.307 181 G C -1.645 173.077 174.900 -0.296 0.000 1.307 181 G CA -0.855 43.936 45.100 -0.514 0.000 0.790 181 G HN 0.161 nan 8.290 nan 0.000 0.503 182 F N -2.299 117.099 119.950 -0.919 0.000 2.719 182 F HA 0.745 5.272 4.527 0.001 0.000 0.309 182 F C -2.119 173.345 175.800 -0.560 0.000 1.138 182 F CA -1.859 55.828 58.000 -0.521 0.000 0.943 182 F CB 1.040 39.894 39.000 -0.243 0.000 1.304 182 F HN 0.515 nan 8.300 nan 0.000 0.445 183 Y N 1.884 122.215 120.300 0.052 0.000 2.457 183 Y HA 0.730 5.281 4.550 0.001 0.000 0.333 183 Y C -0.277 175.742 175.900 0.200 0.000 1.119 183 Y CA -1.131 56.978 58.100 0.015 0.000 1.143 183 Y CB 1.609 40.184 38.460 0.192 0.000 1.230 183 Y HN 0.510 nan 8.280 nan 0.000 0.469 184 L N 2.444 123.745 121.223 0.131 0.000 2.322 184 L HA 0.861 5.202 4.340 0.001 0.000 0.279 184 L C -0.289 176.397 176.870 -0.307 0.000 1.036 184 L CA -0.862 53.964 54.840 -0.023 0.000 0.807 184 L CB 1.530 43.474 42.059 -0.192 0.000 1.226 184 L HN 0.794 nan 8.230 nan 0.000 0.433 185 A N 2.644 125.218 122.820 -0.410 0.000 2.435 185 A HA 0.860 5.181 4.320 0.001 0.000 0.304 185 A C -1.451 175.669 177.584 -0.773 0.000 1.064 185 A CA -0.397 51.310 52.037 -0.550 0.000 0.727 185 A CB 1.174 19.986 19.000 -0.313 0.000 1.284 185 A HN 0.476 nan 8.150 nan 0.000 0.415 186 F N 0.663 120.472 119.950 -0.236 0.000 2.493 186 F HA 0.570 5.098 4.527 0.002 0.000 0.329 186 F C 0.302 175.930 175.800 -0.287 0.000 1.126 186 F CA -0.349 57.525 58.000 -0.209 0.000 0.937 186 F CB 2.191 40.924 39.000 -0.445 0.000 1.146 186 F HN 0.632 nan 8.300 nan 0.000 0.442 187 Q N 3.064 122.804 119.800 -0.101 0.000 2.348 187 Q HA 0.284 4.624 4.340 0.001 0.000 0.265 187 Q C -1.684 174.379 176.000 0.105 0.000 0.998 187 Q CA -0.718 54.841 55.803 -0.408 0.000 0.831 187 Q CB 1.746 29.878 28.738 -1.010 0.000 1.251 187 Q HN 0.787 nan 8.270 nan 0.000 0.456 188 D N 2.481 122.992 120.400 0.184 0.000 2.198 188 D HA 0.224 4.865 4.640 0.001 0.000 0.245 188 D C 0.270 176.579 176.300 0.014 0.000 1.079 188 D CA -0.647 53.402 54.000 0.082 0.000 0.854 188 D CB 1.539 42.217 40.800 -0.203 0.000 1.148 188 D HN 0.338 nan 8.370 nan 0.000 0.456 189 V N 1.448 121.380 119.914 0.030 0.000 3.121 189 V HA 0.639 4.760 4.120 0.001 0.000 0.344 189 V C 0.867 176.967 176.094 0.009 0.000 1.390 189 V CA 0.092 62.410 62.300 0.029 0.000 1.177 189 V CB -0.098 31.756 31.823 0.051 0.000 1.163 189 V HN 0.839 nan 8.190 nan 0.000 0.484 190 G N -0.458 108.327 108.800 -0.025 0.000 2.330 190 G HA2 0.337 4.298 3.960 0.001 0.000 0.125 190 G HA3 0.337 4.298 3.960 0.001 0.000 0.125 190 G C -0.058 174.820 174.900 -0.037 0.000 1.060 190 G CA 0.028 45.106 45.100 -0.037 0.000 0.743 190 G HN 1.345 nan 8.290 nan 0.000 0.480 191 A N -1.007 121.778 122.820 -0.059 0.000 2.282 191 A HA 0.840 5.161 4.320 0.001 0.000 0.324 191 A C 0.360 177.885 177.584 -0.099 0.000 1.119 191 A CA -0.162 51.850 52.037 -0.042 0.000 0.880 191 A CB 1.697 20.706 19.000 0.015 0.000 1.294 191 A HN 1.498 nan 8.150 nan 0.000 0.493 192 c N 1.511 120.075 118.600 -0.061 0.000 2.317 192 c HA 0.696 5.267 4.570 0.001 0.000 0.306 192 c C -0.754 173.303 174.090 -0.056 0.000 1.087 192 c CA -0.453 55.828 56.329 -0.079 0.000 1.529 192 c CB -2.587 39.898 42.510 -0.043 0.000 1.880 192 c HN 0.486 nan 8.230 nan 0.000 0.417 193 I N 4.635 125.125 120.570 -0.132 0.000 2.474 193 I HA 0.581 4.751 4.170 0.001 0.000 0.294 193 I C 0.273 176.365 176.117 -0.042 0.000 1.005 193 I CA -0.280 60.970 61.300 -0.084 0.000 1.113 193 I CB 1.807 39.660 38.000 -0.244 0.000 1.289 193 I HN 0.609 nan 8.210 nan 0.000 0.436 194 A N 6.499 129.357 122.820 0.064 0.000 2.277 194 A HA 0.590 4.911 4.320 0.001 0.000 0.318 194 A C -0.879 176.800 177.584 0.159 0.000 1.339 194 A CA -0.464 51.627 52.037 0.091 0.000 0.875 194 A CB 0.652 19.685 19.000 0.056 0.000 1.158 194 A HN 0.603 nan 8.150 nan 0.000 0.514 195 L N 4.574 125.903 121.223 0.177 0.000 2.312 195 L HA 0.319 4.659 4.340 0.001 0.000 0.287 195 L C 0.581 177.530 176.870 0.132 0.000 1.091 195 L CA 0.466 55.385 54.840 0.132 0.000 0.846 195 L CB 0.789 42.810 42.059 -0.063 0.000 1.219 195 L HN 0.432 nan 8.230 nan 0.000 0.439 196 V N 2.551 122.546 119.914 0.134 0.000 2.992 196 V HA 0.191 4.311 4.120 0.001 0.000 0.250 196 V C 0.856 176.999 176.094 0.082 0.000 1.090 196 V CA 0.979 63.325 62.300 0.077 0.000 1.101 196 V CB 0.125 31.982 31.823 0.056 0.000 0.743 196 V HN 0.807 nan 8.190 nan 0.000 0.468 197 S N -0.692 115.087 115.700 0.132 0.000 2.543 197 S HA 0.635 5.106 4.470 0.001 0.000 0.271 197 S C -1.455 173.269 174.600 0.206 0.000 1.148 197 S CA -0.441 57.848 58.200 0.147 0.000 0.914 197 S CB 2.006 65.277 63.200 0.120 0.000 1.096 197 S HN -0.098 nan 8.310 nan 0.000 0.471 198 V N 4.983 125.047 119.914 0.250 0.000 2.525 198 V HA 0.586 4.707 4.120 0.001 0.000 0.299 198 V C -0.606 175.675 176.094 0.313 0.000 1.034 198 V CA -0.667 61.825 62.300 0.319 0.000 0.863 198 V CB 1.739 33.827 31.823 0.441 0.000 0.999 198 V HN 0.842 nan 8.190 nan 0.000 0.423 199 K N 3.370 123.959 120.400 0.315 0.000 2.378 199 K HA 0.837 5.157 4.320 0.001 0.000 0.252 199 K C -1.528 175.307 176.600 0.392 0.000 0.931 199 K CA -0.781 55.707 56.287 0.336 0.000 0.794 199 K CB 2.874 35.558 32.500 0.306 0.000 1.181 199 K HN 0.425 nan 8.250 nan 0.000 0.425 200 V N 3.776 123.905 119.914 0.359 0.000 2.483 200 V HA 0.501 4.621 4.120 0.001 0.000 0.297 200 V C -1.233 175.065 176.094 0.341 0.000 1.027 200 V CA -0.874 61.587 62.300 0.267 0.000 0.855 200 V CB 0.544 32.499 31.823 0.219 0.000 0.995 200 V HN 0.796 nan 8.190 nan 0.000 0.424 201 Y N 3.734 124.164 120.300 0.217 0.000 2.597 201 Y HA 0.867 5.418 4.550 0.002 0.000 0.340 201 Y C -1.095 174.993 175.900 0.313 0.000 1.097 201 Y CA -1.723 56.487 58.100 0.184 0.000 1.037 201 Y CB 1.533 40.035 38.460 0.070 0.000 1.305 201 Y HN 0.670 nan 8.280 nan 0.000 0.463 202 Y N -0.792 119.669 120.300 0.268 0.000 2.634 202 Y HA 0.821 5.372 4.550 0.002 0.000 0.340 202 Y C -1.502 174.533 175.900 0.225 0.000 1.058 202 Y CA -1.961 56.280 58.100 0.236 0.000 1.081 202 Y CB 1.816 40.343 38.460 0.111 0.000 1.295 202 Y HN 0.583 nan 8.280 nan 0.000 0.487 203 K N 2.162 122.746 120.400 0.306 0.000 2.138 203 K HA 0.405 4.726 4.320 0.001 0.000 0.263 203 K C -0.763 175.957 176.600 0.201 0.000 0.965 203 K CA -1.051 55.317 56.287 0.135 0.000 0.868 203 K CB 1.985 34.565 32.500 0.133 0.000 1.083 203 K HN 0.585 nan 8.250 nan 0.000 0.443 204 K N 0.000 120.450 120.400 0.083 0.000 2.780 204 K HA 0.000 4.321 4.320 0.001 0.000 0.191 204 K CA 0.000 56.361 56.287 0.124 0.000 0.838 204 K CB 0.000 32.533 32.500 0.055 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543