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_L DATA FIRST_RESID 32 DATA SEQUENCE EVLLLDSKAX XXXXEWISSP PNGWEEISGL DENYTPIRTY QVcQVMEPNQ DATA SEQUENCE NNWLRTNWIS KGNAQRIFVE LKFTLRDcNS LPGXXGTcKE TFNLYYYETD DATA SEQUENCE XDTXXXIREN LYVKIDTIAA DESFTXXXXX XXKMKLNTEV REIGPLSKKG DATA SEQUENCE FYLAFQDVGA cIALVSVKVY Y 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 0.000 176.478 176.600 -0.204 0.000 1.382 32 E CA 0.000 56.308 56.400 -0.153 0.000 0.976 32 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 33 V N 4.643 124.341 119.914 -0.360 0.000 2.384 33 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 33 V C -0.230 175.789 176.094 -0.125 0.000 1.020 33 V CA -0.802 61.303 62.300 -0.326 0.000 0.850 33 V CB 1.378 32.872 31.823 -0.548 0.000 0.987 33 V HN 0.599 nan 8.190 nan 0.000 0.436 34 L N 5.133 126.358 121.223 0.003 0.000 2.290 34 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 34 L C 0.643 177.599 176.870 0.144 0.000 1.078 34 L CA 0.581 55.486 54.840 0.108 0.000 0.815 34 L CB 1.067 43.165 42.059 0.065 0.000 1.162 34 L HN 0.586 nan 8.230 nan 0.000 0.435 35 L N 4.537 125.879 121.223 0.200 0.000 2.357 35 L HA 0.260 4.600 4.340 -0.000 0.000 0.211 35 L C -0.319 176.613 176.870 0.104 0.000 1.075 35 L CA 0.178 55.112 54.840 0.157 0.000 0.830 35 L CB 0.259 42.430 42.059 0.186 0.000 0.996 35 L HN 0.442 nan 8.230 nan 0.000 0.467 36 L N -0.256 121.053 121.223 0.145 0.000 2.505 36 L HA 0.473 4.813 4.340 -0.000 0.000 0.266 36 L C -1.905 175.080 176.870 0.193 0.000 0.954 36 L CA -0.271 54.659 54.840 0.149 0.000 0.852 36 L CB 1.903 44.038 42.059 0.128 0.000 1.282 36 L HN -0.206 nan 8.230 nan 0.000 0.403 37 D N 1.420 121.922 120.400 0.171 0.000 2.505 37 D HA 0.338 4.978 4.640 -0.000 0.000 0.250 37 D C 0.620 177.007 176.300 0.145 0.000 1.164 37 D CA 0.179 54.270 54.000 0.152 0.000 0.870 37 D CB 1.821 42.681 40.800 0.100 0.000 1.160 37 D HN 0.519 nan 8.370 nan 0.000 0.549 38 S N 2.955 118.750 115.700 0.159 0.000 2.561 38 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 38 S C 1.097 175.702 174.600 0.008 0.000 0.977 38 S CA 0.342 58.589 58.200 0.080 0.000 0.926 38 S CB 0.012 63.248 63.200 0.059 0.000 0.769 38 S HN 0.435 nan 8.310 nan 0.000 0.533 39 K N 1.053 121.473 120.400 0.034 0.000 2.372 39 K HA 0.428 4.748 4.320 -0.000 0.000 0.200 39 K C 0.809 177.418 176.600 0.016 0.000 1.022 39 K CA 0.153 56.447 56.287 0.012 0.000 1.125 39 K CB 0.427 32.936 32.500 0.016 0.000 0.855 39 K HN 0.459 nan 8.250 nan 0.000 0.524 47 W N 0.572 121.951 121.300 0.131 0.000 2.475 47 W HA 0.769 5.429 4.660 0.000 0.000 0.317 47 W C 0.643 177.186 176.519 0.039 0.000 1.046 47 W CA -1.125 56.249 57.345 0.048 0.000 1.215 47 W CB 1.136 30.528 29.460 -0.113 0.000 1.335 47 W HN 1.017 nan 8.180 nan 0.000 0.471 48 I N 1.860 122.538 120.570 0.180 0.000 2.474 48 I HA 0.589 4.759 4.170 -0.000 0.000 0.287 48 I C 0.320 176.496 176.117 0.099 0.000 1.048 48 I CA -0.423 60.948 61.300 0.118 0.000 1.383 48 I CB 1.017 39.046 38.000 0.048 0.000 1.412 48 I HN 0.338 nan 8.210 nan 0.000 0.531 49 S N 3.316 119.099 115.700 0.139 0.000 2.519 49 S HA 0.715 5.185 4.470 -0.000 0.000 0.309 49 S C -0.435 174.262 174.600 0.161 0.000 1.100 49 S CA 0.011 58.318 58.200 0.179 0.000 1.059 49 S CB 0.858 64.217 63.200 0.265 0.000 1.008 49 S HN 1.543 nan 8.310 nan 0.000 0.478 50 S N 5.687 121.497 115.700 0.184 0.000 2.776 50 S HA 0.657 5.127 4.470 -0.000 0.000 0.284 50 S C -2.986 171.741 174.600 0.212 0.000 1.160 50 S CA -1.245 57.042 58.200 0.145 0.000 1.051 50 S CB 1.061 64.294 63.200 0.057 0.000 1.037 50 S HN 0.545 nan 8.310 nan 0.000 0.485 51 P HA 0.317 nan 4.420 nan 0.000 0.276 51 P C -2.053 175.330 177.300 0.138 0.000 1.244 51 P CA -1.558 61.613 63.100 0.119 0.000 0.801 51 P CB 0.183 31.937 31.700 0.090 0.000 1.006 52 P HA -0.157 nan 4.420 nan 0.000 0.225 52 P C 0.746 178.111 177.300 0.108 0.000 1.148 52 P CA 1.265 64.437 63.100 0.119 0.000 0.779 52 P CB -0.029 31.725 31.700 0.089 0.000 0.780 53 N N -0.190 118.560 118.700 0.084 0.000 2.409 53 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 53 N C 1.713 177.253 175.510 0.050 0.000 1.032 53 N CA 1.037 54.122 53.050 0.058 0.000 0.898 53 N CB -0.458 38.053 38.487 0.040 0.000 0.971 53 N HN 0.183 nan 8.380 nan 0.000 0.441 54 G N -0.107 108.741 108.800 0.081 0.000 2.832 54 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.187 54 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.187 54 G C -0.490 174.422 174.900 0.021 0.000 1.817 54 G CA -0.392 44.724 45.100 0.028 0.000 0.896 54 G HN 0.182 nan 8.290 nan 0.000 0.453 55 W N 1.326 122.677 121.300 0.086 0.000 2.397 55 W HA 0.498 5.158 4.660 0.000 0.000 0.327 55 W C 0.228 176.861 176.519 0.191 0.000 1.421 55 W CA 0.070 57.492 57.345 0.128 0.000 1.288 55 W CB 0.437 29.978 29.460 0.135 0.000 1.312 55 W HN 0.208 nan 8.180 nan 0.000 0.559 56 E N 2.156 122.568 120.200 0.353 0.000 2.199 56 E HA 0.129 4.479 4.350 -0.000 0.000 0.269 56 E C -0.786 175.885 176.600 0.118 0.000 0.899 56 E CA -0.687 55.846 56.400 0.221 0.000 0.772 56 E CB 1.116 30.868 29.700 0.086 0.000 1.155 56 E HN 0.177 nan 8.360 nan 0.000 0.408 57 E N 4.256 124.436 120.200 -0.033 0.000 2.129 57 E HA 0.175 4.525 4.350 -0.000 0.000 0.283 57 E C -0.759 175.693 176.600 -0.247 0.000 1.080 57 E CA -0.117 56.022 56.400 -0.435 0.000 0.867 57 E CB 0.176 29.633 29.700 -0.406 0.000 1.056 57 E HN 0.485 nan 8.360 nan 0.000 0.404 58 I N 2.876 123.294 120.570 -0.253 0.000 2.406 58 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 58 I C 0.177 176.195 176.117 -0.164 0.000 0.999 58 I CA -0.503 60.706 61.300 -0.151 0.000 1.124 58 I CB 1.870 39.816 38.000 -0.091 0.000 1.289 58 I HN 0.220 nan 8.210 nan 0.000 0.441 59 S N 2.947 118.573 115.700 -0.124 0.000 2.664 59 S HA 0.942 5.412 4.470 -0.000 0.000 0.304 59 S C 0.057 174.616 174.600 -0.069 0.000 1.099 59 S CA -0.624 57.511 58.200 -0.109 0.000 1.003 59 S CB 2.199 65.338 63.200 -0.102 0.000 1.092 59 S HN 0.889 nan 8.310 nan 0.000 0.525 60 G N -0.017 108.749 108.800 -0.058 0.000 2.634 60 G HA2 0.627 4.587 3.960 -0.000 0.000 0.309 60 G HA3 0.627 4.587 3.960 -0.000 0.000 0.309 60 G C -2.279 172.605 174.900 -0.026 0.000 1.299 60 G CA -0.697 44.381 45.100 -0.037 0.000 0.798 60 G HN 0.579 nan 8.290 nan 0.000 0.490 61 L N 1.348 122.560 121.223 -0.019 0.000 2.410 61 L HA 0.398 4.738 4.340 -0.000 0.000 0.270 61 L C -0.437 176.397 176.870 -0.060 0.000 0.983 61 L CA -1.079 53.754 54.840 -0.013 0.000 0.822 61 L CB 2.205 44.290 42.059 0.044 0.000 1.285 61 L HN 0.835 nan 8.230 nan 0.000 0.409 62 D N 0.726 121.080 120.400 -0.077 0.000 2.376 62 D HA -0.019 4.621 4.640 -0.000 0.000 0.268 62 D C 0.932 177.100 176.300 -0.221 0.000 1.252 62 D CA -0.274 53.658 54.000 -0.114 0.000 1.041 62 D CB 0.398 41.148 40.800 -0.082 0.000 1.109 62 D HN 0.689 nan 8.370 nan 0.000 0.552 63 E N -0.825 119.248 120.200 -0.211 0.000 2.268 63 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 63 E C 0.767 177.127 176.600 -0.399 0.000 0.995 63 E CA 1.005 57.231 56.400 -0.289 0.000 0.836 63 E CB -0.711 28.889 29.700 -0.168 0.000 0.763 63 E HN 0.475 nan 8.360 nan 0.000 0.491 64 N N -0.543 118.005 118.700 -0.252 0.000 2.270 64 N HA 0.060 4.800 4.740 -0.000 0.000 0.198 64 N C -0.813 174.701 175.510 0.006 0.000 1.117 64 N CA -0.067 52.911 53.050 -0.121 0.000 0.845 64 N CB 0.108 38.577 38.487 -0.029 0.000 0.980 64 N HN 0.094 nan 8.380 nan 0.000 0.486 65 Y N -1.458 118.835 120.300 -0.013 0.000 4.490 65 Y HA -0.268 4.282 4.550 -0.000 0.000 0.233 65 Y C -0.259 175.632 175.900 -0.015 0.000 1.101 65 Y CA 0.213 58.305 58.100 -0.014 0.000 2.010 65 Y CB -2.926 35.527 38.460 -0.012 0.000 1.622 65 Y HN -0.025 nan 8.280 nan 0.000 0.675 66 T N 2.289 116.881 114.554 0.064 0.000 2.794 66 T HA 0.342 4.692 4.350 -0.000 0.000 0.296 66 T C -2.167 172.541 174.700 0.014 0.000 0.949 66 T CA -1.255 60.866 62.100 0.036 0.000 1.101 66 T CB 1.209 70.085 68.868 0.012 0.000 0.905 66 T HN -0.156 nan 8.240 nan 0.000 0.516 67 P HA 0.172 nan 4.420 nan 0.000 0.267 67 P C -0.509 176.773 177.300 -0.031 0.000 1.209 67 P CA -0.053 63.041 63.100 -0.010 0.000 0.763 67 P CB 0.143 31.835 31.700 -0.014 0.000 0.816 68 I N 4.140 124.684 120.570 -0.044 0.000 2.353 68 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 68 I C 0.863 176.925 176.117 -0.093 0.000 0.992 68 I CA -0.456 60.809 61.300 -0.058 0.000 1.268 68 I CB 1.112 39.081 38.000 -0.052 0.000 1.387 68 I HN 0.092 nan 8.210 nan 0.000 0.478 69 R N 4.134 124.562 120.500 -0.120 0.000 2.320 69 R HA 0.409 4.749 4.340 -0.000 0.000 0.319 69 R C -0.576 175.594 176.300 -0.217 0.000 0.969 69 R CA -0.498 55.480 56.100 -0.203 0.000 0.857 69 R CB 1.798 31.953 30.300 -0.240 0.000 1.160 69 R HN 0.752 nan 8.270 nan 0.000 0.491 70 T N -0.711 113.698 114.554 -0.241 0.000 2.888 70 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 70 T C -0.614 173.912 174.700 -0.291 0.000 1.017 70 T CA -0.630 61.377 62.100 -0.156 0.000 1.022 70 T CB 1.174 70.002 68.868 -0.066 0.000 1.013 70 T HN 0.330 nan 8.240 nan 0.000 0.465 71 Y N 1.018 121.336 120.300 0.031 0.000 2.328 71 Y HA 0.479 5.029 4.550 0.000 0.000 0.336 71 Y C 0.523 176.604 175.900 0.301 0.000 0.960 71 Y CA -0.758 57.451 58.100 0.181 0.000 1.134 71 Y CB 1.945 40.528 38.460 0.203 0.000 1.166 71 Y HN 0.613 nan 8.280 nan 0.000 0.464 72 Q N 2.470 122.443 119.800 0.288 0.000 2.394 72 Q HA 0.778 5.118 4.340 -0.000 0.000 0.273 72 Q C -1.611 174.290 176.000 -0.165 0.000 1.089 72 Q CA -1.227 54.601 55.803 0.042 0.000 0.812 72 Q CB 3.640 32.375 28.738 -0.006 0.000 1.353 72 Q HN 0.478 nan 8.270 nan 0.000 0.438 73 V N 0.789 120.451 119.914 -0.421 0.000 2.817 73 V HA 0.445 4.565 4.120 -0.000 0.000 0.303 73 V C -1.694 174.188 176.094 -0.353 0.000 1.151 73 V CA -0.338 61.662 62.300 -0.501 0.000 0.929 73 V CB 1.975 33.202 31.823 -0.994 0.000 1.030 73 V HN 1.029 nan 8.190 nan 0.000 0.427 74 c N 6.824 125.290 118.600 -0.222 0.000 3.236 74 c HA 0.398 4.968 4.570 -0.000 0.000 0.208 74 c C 0.030 174.056 174.090 -0.107 0.000 1.879 74 c CA -0.416 55.827 56.329 -0.144 0.000 1.262 74 c CB 0.033 42.485 42.510 -0.096 0.000 2.186 74 c HN 0.859 nan 8.230 nan 0.000 0.552 75 Q N 1.458 121.186 119.800 -0.120 0.000 3.207 75 Q HA 0.086 4.426 4.340 -0.000 0.000 0.335 75 Q C 1.418 177.385 176.000 -0.056 0.000 1.374 75 Q CA 0.106 55.862 55.803 -0.079 0.000 1.023 75 Q CB 0.550 29.241 28.738 -0.078 0.000 1.576 75 Q HN 0.823 nan 8.270 nan 0.000 0.515 76 V N -2.997 116.889 119.914 -0.046 0.000 3.461 76 V HA 0.001 4.121 4.120 -0.000 0.000 0.267 76 V C 1.442 177.525 176.094 -0.019 0.000 1.186 76 V CA 0.616 62.898 62.300 -0.029 0.000 1.154 76 V CB -0.257 31.552 31.823 -0.023 0.000 0.802 76 V HN 0.279 nan 8.190 nan 0.000 0.474 77 M N 0.893 120.481 119.600 -0.019 0.000 2.510 77 M HA 0.345 4.825 4.480 -0.000 0.000 0.256 77 M C 0.906 177.200 176.300 -0.010 0.000 1.132 77 M CA 0.887 56.179 55.300 -0.013 0.000 1.105 77 M CB -0.472 32.120 32.600 -0.013 0.000 1.375 77 M HN 0.712 nan 8.290 nan 0.000 0.477 78 E N 2.724 122.917 120.200 -0.012 0.000 2.171 78 E HA 0.552 4.902 4.350 -0.000 0.000 0.271 78 E C -2.648 173.949 176.600 -0.004 0.000 0.916 78 E CA -2.059 54.337 56.400 -0.007 0.000 0.774 78 E CB 0.872 30.567 29.700 -0.008 0.000 1.128 78 E HN 0.096 nan 8.360 nan 0.000 0.403 79 P HA 0.264 nan 4.420 nan 0.000 0.276 79 P C -0.554 176.752 177.300 0.010 0.000 1.261 79 P CA -0.241 62.862 63.100 0.006 0.000 0.800 79 P CB 0.320 32.025 31.700 0.007 0.000 1.066 80 N N -1.894 116.816 118.700 0.016 0.000 2.756 80 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 80 N C -0.442 175.086 175.510 0.031 0.000 1.062 80 N CA 0.206 53.271 53.050 0.026 0.000 0.696 80 N CB -0.956 37.547 38.487 0.025 0.000 0.946 80 N HN 0.438 nan 8.380 nan 0.000 0.548 81 Q N 0.827 120.641 119.800 0.024 0.000 2.304 81 Q HA 0.288 4.628 4.340 -0.000 0.000 0.260 81 Q C 0.103 176.134 176.000 0.051 0.000 0.965 81 Q CA 0.255 56.071 55.803 0.022 0.000 0.898 81 Q CB 1.145 29.876 28.738 -0.011 0.000 1.196 81 Q HN 0.358 nan 8.270 nan 0.000 0.402 82 N N 2.937 121.687 118.700 0.083 0.000 2.716 82 N HA 0.090 4.830 4.740 -0.000 0.000 0.245 82 N C -1.598 174.051 175.510 0.231 0.000 1.495 82 N CA -0.185 52.958 53.050 0.156 0.000 0.759 82 N CB 0.380 38.985 38.487 0.197 0.000 1.261 82 N HN 0.318 nan 8.380 nan 0.000 0.515 83 N N 1.350 120.142 118.700 0.152 0.000 2.425 83 N HA 0.264 5.004 4.740 -0.000 0.000 0.268 83 N C -0.996 174.751 175.510 0.393 0.000 0.991 83 N CA -0.065 53.139 53.050 0.257 0.000 0.931 83 N CB 0.899 39.415 38.487 0.048 0.000 1.130 83 N HN 0.322 nan 8.380 nan 0.000 0.493 84 W N 1.940 123.411 121.300 0.285 0.000 2.573 84 W HA 0.524 5.183 4.660 -0.000 0.000 0.326 84 W C -0.298 176.220 176.519 -0.002 0.000 1.049 84 W CA -0.720 56.680 57.345 0.092 0.000 1.220 84 W CB 1.159 30.557 29.460 -0.103 0.000 1.373 84 W HN 0.248 nan 8.180 nan 0.000 0.507 85 L N 4.946 126.102 121.223 -0.113 0.000 2.406 85 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 85 L C -0.485 176.288 176.870 -0.161 0.000 0.980 85 L CA -0.893 53.800 54.840 -0.245 0.000 0.831 85 L CB 1.066 42.651 42.059 -0.790 0.000 1.253 85 L HN 0.541 nan 8.230 nan 0.000 0.406 86 R N 2.039 122.453 120.500 -0.143 0.000 2.637 86 R HA 0.814 5.154 4.340 -0.000 0.000 0.291 86 R C -0.357 175.727 176.300 -0.361 0.000 0.963 86 R CA -0.131 55.840 56.100 -0.216 0.000 0.901 86 R CB 1.379 31.604 30.300 -0.125 0.000 1.160 86 R HN 0.677 nan 8.270 nan 0.000 0.457 87 T N 0.219 114.414 114.554 -0.598 0.000 2.726 87 T HA 0.122 4.472 4.350 -0.000 0.000 0.294 87 T C 0.602 175.100 174.700 -0.337 0.000 1.013 87 T CA -0.683 60.760 62.100 -1.094 0.000 0.996 87 T CB 0.325 68.569 68.868 -1.040 0.000 1.016 87 T HN 0.811 nan 8.240 nan 0.000 0.529 88 N N -0.667 117.893 118.700 -0.234 0.000 2.262 88 N HA -0.029 4.711 4.740 -0.000 0.000 0.260 88 N C -0.766 174.781 175.510 0.062 0.000 1.305 88 N CA -0.618 52.513 53.050 0.135 0.000 0.913 88 N CB -0.132 38.488 38.487 0.221 0.000 1.116 88 N HN 0.856 nan 8.380 nan 0.000 0.512 89 W N 0.118 121.324 121.300 -0.155 0.000 2.331 89 W HA 0.510 5.170 4.660 -0.000 0.000 0.306 89 W C -0.839 175.464 176.519 -0.360 0.000 1.162 89 W CA -0.733 56.304 57.345 -0.513 0.000 1.232 89 W CB 0.092 29.296 29.460 -0.427 0.000 1.235 89 W HN 0.342 nan 8.180 nan 0.000 0.479 90 I N 6.793 126.669 120.570 -1.157 0.000 2.355 90 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 90 I C 0.515 175.812 176.117 -1.366 0.000 0.999 90 I CA -0.850 59.847 61.300 -1.006 0.000 1.163 90 I CB 1.156 38.613 38.000 -0.905 0.000 1.316 90 I HN 0.420 nan 8.210 nan 0.000 0.454 91 S N 4.643 119.705 115.700 -1.063 0.000 2.585 91 S HA 0.206 4.676 4.470 -0.000 0.000 0.273 91 S C 0.844 175.275 174.600 -0.283 0.000 1.339 91 S CA -0.618 57.140 58.200 -0.736 0.000 1.028 91 S CB 1.249 64.299 63.200 -0.251 0.000 0.906 91 S HN 0.860 nan 8.310 nan 0.000 0.528 92 K N 1.381 121.695 120.400 -0.142 0.000 2.323 92 K HA 0.381 4.701 4.320 -0.000 0.000 0.197 92 K C 1.350 177.898 176.600 -0.087 0.000 1.043 92 K CA 0.273 56.523 56.287 -0.060 0.000 0.997 92 K CB -0.778 31.675 32.500 -0.077 0.000 0.807 92 K HN 1.046 nan 8.250 nan 0.000 0.497 93 G N 2.178 110.950 108.800 -0.047 0.000 2.543 93 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.286 93 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 93 G C -0.140 174.714 174.900 -0.076 0.000 1.153 93 G CA 0.269 45.359 45.100 -0.017 0.000 0.968 93 G HN 0.393 nan 8.290 nan 0.000 0.544 94 N N 2.334 120.957 118.700 -0.128 0.000 2.535 94 N HA 0.529 5.269 4.740 -0.000 0.000 0.294 94 N C 0.315 175.597 175.510 -0.380 0.000 1.408 94 N CA 0.627 53.583 53.050 -0.158 0.000 0.927 94 N CB 0.972 39.439 38.487 -0.032 0.000 1.276 94 N HN 0.907 nan 8.380 nan 0.000 0.505 95 A N 0.128 122.588 122.820 -0.600 0.000 2.304 95 A HA 0.430 4.750 4.320 -0.000 0.000 0.301 95 A C 0.867 178.218 177.584 -0.387 0.000 1.132 95 A CA -0.205 51.332 52.037 -0.833 0.000 0.819 95 A CB 1.479 19.888 19.000 -0.986 0.000 1.094 95 A HN 0.077 nan 8.150 nan 0.000 0.492 96 Q N 0.834 120.466 119.800 -0.280 0.000 2.490 96 Q HA 0.159 4.499 4.340 -0.000 0.000 0.190 96 Q C 0.131 176.007 176.000 -0.208 0.000 0.969 96 Q CA 0.554 56.246 55.803 -0.185 0.000 0.844 96 Q CB -0.281 28.392 28.738 -0.108 0.000 1.050 96 Q HN 0.783 nan 8.270 nan 0.000 0.601 97 R N 0.797 121.193 120.500 -0.173 0.000 2.438 97 R HA 0.422 4.762 4.340 -0.000 0.000 0.287 97 R C -0.219 175.899 176.300 -0.303 0.000 1.077 97 R CA 0.088 56.024 56.100 -0.274 0.000 1.034 97 R CB 0.508 30.649 30.300 -0.265 0.000 0.993 97 R HN 0.211 nan 8.270 nan 0.000 0.459 98 I N 3.267 123.560 120.570 -0.462 0.000 2.465 98 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 98 I C -0.756 175.017 176.117 -0.573 0.000 1.014 98 I CA -0.628 60.446 61.300 -0.376 0.000 1.093 98 I CB 1.397 39.187 38.000 -0.350 0.000 1.267 98 I HN 0.359 nan 8.210 nan 0.000 0.431 99 F N 5.236 124.992 119.950 -0.322 0.000 2.450 99 F HA 0.585 5.112 4.527 -0.000 0.000 0.332 99 F C -0.050 175.482 175.800 -0.448 0.000 1.093 99 F CA -0.836 56.887 58.000 -0.462 0.000 1.003 99 F CB 1.759 40.304 39.000 -0.759 0.000 1.151 99 F HN -0.038 nan 8.300 nan 0.000 0.474 100 V N 2.372 122.257 119.914 -0.050 0.000 2.443 100 V HA 0.278 4.398 4.120 -0.000 0.000 0.293 100 V C -0.547 175.648 176.094 0.167 0.000 1.021 100 V CA -0.872 61.468 62.300 0.067 0.000 0.848 100 V CB 1.516 33.393 31.823 0.089 0.000 0.998 100 V HN 0.740 nan 8.190 nan 0.000 0.424 101 E N 5.194 125.554 120.200 0.266 0.000 2.133 101 E HA 0.573 4.923 4.350 -0.000 0.000 0.274 101 E C -1.447 175.339 176.600 0.310 0.000 0.930 101 E CA -0.553 56.032 56.400 0.309 0.000 0.770 101 E CB 1.254 31.188 29.700 0.390 0.000 1.104 101 E HN 0.607 nan 8.360 nan 0.000 0.403 102 L N 4.710 126.127 121.223 0.324 0.000 2.313 102 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 102 L C -0.110 177.012 176.870 0.421 0.000 1.013 102 L CA -0.757 54.320 54.840 0.394 0.000 0.816 102 L CB 1.483 43.820 42.059 0.464 0.000 1.236 102 L HN 0.326 nan 8.230 nan 0.000 0.419 103 K N 4.769 125.377 120.400 0.348 0.000 2.274 103 K HA 0.708 5.028 4.320 -0.000 0.000 0.262 103 K C -1.139 175.657 176.600 0.328 0.000 0.961 103 K CA -0.492 55.938 56.287 0.238 0.000 0.833 103 K CB 2.062 34.635 32.500 0.121 0.000 1.102 103 K HN 0.442 nan 8.250 nan 0.000 0.436 104 F N -1.656 118.367 119.950 0.121 0.000 2.713 104 F HA 0.458 4.985 4.527 -0.000 0.000 0.311 104 F C -0.703 175.158 175.800 0.102 0.000 1.141 104 F CA -1.127 56.944 58.000 0.117 0.000 0.939 104 F CB 1.215 40.330 39.000 0.192 0.000 1.325 104 F HN 0.358 nan 8.300 nan 0.000 0.453 105 T N 0.893 115.574 114.554 0.211 0.000 2.888 105 T HA 0.767 5.117 4.350 -0.000 0.000 0.284 105 T C -1.576 173.308 174.700 0.306 0.000 1.017 105 T CA -0.681 61.496 62.100 0.128 0.000 1.022 105 T CB 1.786 70.695 68.868 0.067 0.000 1.013 105 T HN 0.977 nan 8.240 nan 0.000 0.465 106 L N 2.035 123.410 121.223 0.254 0.000 2.541 106 L HA 0.570 4.910 4.340 -0.000 0.000 0.266 106 L C -0.408 176.558 176.870 0.160 0.000 0.966 106 L CA -0.792 54.215 54.840 0.280 0.000 0.871 106 L CB 1.708 44.054 42.059 0.480 0.000 1.232 106 L HN 0.858 nan 8.230 nan 0.000 0.408 107 R N 2.791 123.355 120.500 0.107 0.000 2.491 107 R HA 0.292 4.632 4.340 -0.000 0.000 0.283 107 R C -0.560 175.785 176.300 0.074 0.000 1.072 107 R CA -0.065 56.078 56.100 0.071 0.000 1.048 107 R CB 0.352 30.677 30.300 0.042 0.000 0.983 107 R HN 0.528 nan 8.270 nan 0.000 0.450 108 D N 3.370 123.811 120.400 0.068 0.000 2.458 108 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 108 D C 0.725 177.052 176.300 0.046 0.000 1.146 108 D CA 0.034 54.073 54.000 0.065 0.000 0.877 108 D CB 0.748 41.588 40.800 0.067 0.000 1.176 108 D HN 0.599 nan 8.370 nan 0.000 0.461 109 c N 2.218 120.842 118.600 0.040 0.000 2.422 109 c HA -0.140 4.430 4.570 -0.000 0.000 0.279 109 c C 2.154 176.256 174.090 0.019 0.000 1.305 109 c CA 0.223 56.568 56.329 0.025 0.000 1.757 109 c CB -0.999 41.523 42.510 0.021 0.000 1.962 109 c HN 0.671 nan 8.230 nan 0.000 0.499 110 N N 1.626 120.340 118.700 0.022 0.000 2.289 110 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 110 N C 1.524 177.045 175.510 0.018 0.000 1.016 110 N CA 1.571 54.631 53.050 0.017 0.000 0.872 110 N CB -0.255 38.243 38.487 0.020 0.000 0.973 110 N HN 0.653 nan 8.380 nan 0.000 0.433 111 S N -0.375 115.339 115.700 0.023 0.000 2.743 111 S HA 0.256 4.726 4.470 -0.000 0.000 0.230 111 S C 0.043 174.651 174.600 0.014 0.000 0.950 111 S CA -0.299 57.913 58.200 0.020 0.000 0.976 111 S CB -0.400 62.815 63.200 0.025 0.000 0.779 111 S HN 0.094 nan 8.310 nan 0.000 0.487 112 L N 2.454 123.684 121.223 0.011 0.000 2.406 112 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 112 L C -2.617 174.255 176.870 0.004 0.000 0.980 112 L CA -1.986 52.858 54.840 0.006 0.000 0.831 112 L CB 2.274 44.335 42.059 0.004 0.000 1.253 112 L HN 0.028 nan 8.230 nan 0.000 0.406 113 P HA 0.501 nan 4.420 nan 0.000 0.280 113 P C 0.107 177.407 177.300 -0.000 0.000 1.244 113 P CA 0.233 63.333 63.100 0.001 0.000 0.784 113 P CB 1.602 33.303 31.700 0.001 0.000 0.913 118 T N -0.681 113.876 114.554 0.005 0.000 3.218 118 T HA 0.450 4.800 4.350 -0.000 0.000 0.236 118 T C 0.091 174.795 174.700 0.007 0.000 1.005 118 T CA -0.181 61.924 62.100 0.008 0.000 1.055 118 T CB -0.290 68.584 68.868 0.009 0.000 1.136 118 T HN 0.603 nan 8.240 nan 0.000 0.577 119 c N 3.438 122.042 118.600 0.007 0.000 2.325 119 c HA 0.628 5.198 4.570 -0.000 0.000 0.347 119 c C 0.140 174.241 174.090 0.018 0.000 1.263 119 c CA -0.740 55.594 56.329 0.009 0.000 1.806 119 c CB -0.467 42.047 42.510 0.007 0.000 2.405 119 c HN 0.606 nan 8.230 nan 0.000 0.537 120 K N 4.267 124.681 120.400 0.023 0.000 2.139 120 K HA 0.384 4.704 4.320 -0.000 0.000 0.243 120 K C 0.187 176.821 176.600 0.055 0.000 0.983 120 K CA -0.326 55.984 56.287 0.038 0.000 0.890 120 K CB 1.089 33.615 32.500 0.043 0.000 1.090 120 K HN 0.710 nan 8.250 nan 0.000 0.445 121 E N 0.391 120.633 120.200 0.070 0.000 2.758 121 E HA 0.073 4.423 4.350 -0.000 0.000 0.215 121 E C -0.609 176.065 176.600 0.123 0.000 0.985 121 E CA -0.070 56.390 56.400 0.099 0.000 1.102 121 E CB 1.106 30.860 29.700 0.090 0.000 1.042 121 E HN 0.696 nan 8.360 nan 0.000 0.480 122 T N -1.458 113.161 114.554 0.109 0.000 2.896 122 T HA 0.663 5.013 4.350 -0.000 0.000 0.297 122 T C -0.567 174.227 174.700 0.156 0.000 1.108 122 T CA -0.967 61.180 62.100 0.078 0.000 1.004 122 T CB 1.424 70.297 68.868 0.007 0.000 1.159 122 T HN 0.110 nan 8.240 nan 0.000 0.499 123 F N -0.585 119.351 119.950 -0.023 0.000 2.640 123 F HA 0.834 5.361 4.527 0.000 0.000 0.324 123 F C -1.142 174.646 175.800 -0.019 0.000 1.077 123 F CA -1.282 56.718 58.000 0.001 0.000 0.965 123 F CB 1.378 40.417 39.000 0.064 0.000 1.351 123 F HN 0.439 nan 8.300 nan 0.000 0.487 124 N N 1.655 120.429 118.700 0.124 0.000 2.362 124 N HA 0.459 5.199 4.740 -0.000 0.000 0.298 124 N C -1.817 173.695 175.510 0.004 0.000 1.048 124 N CA -0.463 52.554 53.050 -0.055 0.000 0.858 124 N CB 2.367 40.866 38.487 0.020 0.000 1.218 124 N HN 0.734 nan 8.380 nan 0.000 0.488 125 L N 2.965 124.083 121.223 -0.176 0.000 2.272 125 L HA 0.469 4.809 4.340 -0.000 0.000 0.289 125 L C -1.396 175.348 176.870 -0.211 0.000 1.032 125 L CA -0.319 54.461 54.840 -0.101 0.000 0.810 125 L CB 0.069 42.089 42.059 -0.065 0.000 1.205 125 L HN 0.406 nan 8.230 nan 0.000 0.422 126 Y N 4.463 124.740 120.300 -0.039 0.000 2.549 126 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 126 Y C -0.701 175.392 175.900 0.322 0.000 1.053 126 Y CA -0.350 57.855 58.100 0.177 0.000 1.105 126 Y CB 1.879 40.477 38.460 0.231 0.000 1.258 126 Y HN 0.598 nan 8.280 nan 0.000 0.478 127 Y N -0.246 120.328 120.300 0.458 0.000 2.562 127 Y HA 0.701 5.251 4.550 -0.000 0.000 0.345 127 Y C -2.321 173.827 175.900 0.413 0.000 1.045 127 Y CA -1.752 56.594 58.100 0.410 0.000 1.028 127 Y CB 1.802 40.374 38.460 0.187 0.000 1.297 127 Y HN 0.569 nan 8.280 nan 0.000 0.463 128 Y N 3.021 123.325 120.300 0.007 0.000 2.332 128 Y HA 0.338 4.888 4.550 0.000 0.000 0.325 128 Y C -1.242 174.681 175.900 0.039 0.000 1.054 128 Y CA -1.065 56.850 58.100 -0.309 0.000 1.119 128 Y CB 1.529 39.540 38.460 -0.749 0.000 1.168 128 Y HN 0.800 nan 8.280 nan 0.000 0.439 129 E N 3.481 123.407 120.200 -0.457 0.000 2.283 129 E HA 0.562 4.912 4.350 -0.000 0.000 0.278 129 E C -0.816 175.519 176.600 -0.442 0.000 1.027 129 E CA -0.733 55.531 56.400 -0.227 0.000 0.843 129 E CB 2.144 31.789 29.700 -0.090 0.000 1.062 129 E HN 0.525 nan 8.360 nan 0.000 0.401 130 T N 1.563 116.073 114.554 -0.073 0.000 2.885 130 T HA 0.167 4.517 4.350 -0.000 0.000 0.322 130 T C -1.325 173.515 174.700 0.234 0.000 1.387 130 T CA -0.833 61.287 62.100 0.033 0.000 1.041 130 T CB 1.528 70.492 68.868 0.161 0.000 1.287 130 T HN 0.496 nan 8.240 nan 0.000 0.491 139 R N 2.407 122.737 120.500 -0.283 0.000 2.491 139 R HA 0.192 4.532 4.340 -0.000 0.000 0.283 139 R C 0.775 176.855 176.300 -0.368 0.000 1.072 139 R CA 0.521 56.440 56.100 -0.302 0.000 1.048 139 R CB 0.062 30.214 30.300 -0.247 0.000 0.983 139 R HN 0.937 nan 8.270 nan 0.000 0.450 140 E N 1.351 121.244 120.200 -0.511 0.000 2.077 140 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 140 E C 0.951 177.309 176.600 -0.405 0.000 0.989 140 E CA 1.609 57.543 56.400 -0.776 0.000 0.800 140 E CB 0.092 29.337 29.700 -0.760 0.000 0.746 140 E HN 0.797 nan 8.360 nan 0.000 0.452 141 N N 0.191 118.748 118.700 -0.238 0.000 2.512 141 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 141 N C 1.648 177.104 175.510 -0.090 0.000 1.073 141 N CA 0.474 53.455 53.050 -0.116 0.000 0.911 141 N CB 0.124 38.558 38.487 -0.089 0.000 0.964 141 N HN 0.279 nan 8.380 nan 0.000 0.447 142 L N -0.208 120.909 121.223 -0.176 0.000 2.418 142 L HA 0.023 4.363 4.340 -0.000 0.000 0.218 142 L C 0.181 176.934 176.870 -0.195 0.000 1.125 142 L CA 0.302 54.989 54.840 -0.256 0.000 0.835 142 L CB -0.175 41.531 42.059 -0.589 0.000 0.953 142 L HN 0.049 nan 8.230 nan 0.000 0.454 143 Y N -0.403 119.809 120.300 -0.147 0.000 2.309 143 Y HA 0.220 4.770 4.550 0.000 0.000 0.327 143 Y C 0.275 176.310 175.900 0.225 0.000 1.172 143 Y CA -0.355 57.777 58.100 0.054 0.000 1.280 143 Y CB 0.940 39.424 38.460 0.040 0.000 1.234 143 Y HN -0.363 nan 8.280 nan 0.000 0.512 144 V N 4.557 124.639 119.914 0.280 0.000 2.394 144 V HA 0.192 4.312 4.120 -0.000 0.000 0.282 144 V C -0.023 176.251 176.094 0.300 0.000 1.031 144 V CA -1.504 60.914 62.300 0.197 0.000 0.881 144 V CB 1.283 33.054 31.823 -0.088 0.000 0.982 144 V HN 0.593 nan 8.190 nan 0.000 0.451 145 K N 3.754 124.229 120.400 0.125 0.000 2.416 145 K HA 0.276 4.596 4.320 -0.000 0.000 0.283 145 K C 0.655 177.199 176.600 -0.093 0.000 1.037 145 K CA -0.109 55.969 56.287 -0.348 0.000 0.995 145 K CB 0.596 32.852 32.500 -0.407 0.000 0.938 145 K HN 0.592 nan 8.250 nan 0.000 0.475 146 I N 1.946 122.451 120.570 -0.109 0.000 2.188 146 I HA -0.083 4.087 4.170 -0.000 0.000 0.237 146 I C 0.613 176.655 176.117 -0.125 0.000 1.073 146 I CA 0.894 62.154 61.300 -0.067 0.000 1.359 146 I CB 0.098 38.052 38.000 -0.077 0.000 1.083 146 I HN 0.713 nan 8.210 nan 0.000 0.412 147 D N -1.635 118.658 120.400 -0.178 0.000 2.710 147 D HA 0.187 4.827 4.640 -0.000 0.000 0.276 147 D C -1.177 174.999 176.300 -0.207 0.000 1.267 147 D CA -0.374 53.531 54.000 -0.159 0.000 0.772 147 D CB 1.459 42.189 40.800 -0.117 0.000 1.299 147 D HN -0.178 nan 8.370 nan 0.000 0.421 148 T N 1.484 115.934 114.554 -0.172 0.000 2.856 148 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 148 T C 0.085 174.637 174.700 -0.247 0.000 0.980 148 T CA -0.497 61.485 62.100 -0.197 0.000 1.091 148 T CB 0.407 69.204 68.868 -0.118 0.000 0.936 148 T HN 0.174 nan 8.240 nan 0.000 0.503 149 I N 2.521 122.824 120.570 -0.444 0.000 2.404 149 I HA 0.676 4.846 4.170 -0.000 0.000 0.293 149 I C 0.264 176.150 176.117 -0.386 0.000 0.992 149 I CA -0.962 60.007 61.300 -0.552 0.000 1.149 149 I CB 0.856 38.145 38.000 -1.186 0.000 1.315 149 I HN 0.720 nan 8.210 nan 0.000 0.446 150 A N 4.439 127.226 122.820 -0.055 0.000 2.469 150 A HA 0.922 5.242 4.320 -0.000 0.000 0.299 150 A C -0.299 177.519 177.584 0.391 0.000 1.098 150 A CA -0.590 51.530 52.037 0.138 0.000 0.737 150 A CB 1.632 20.685 19.000 0.089 0.000 1.312 150 A HN 0.793 nan 8.150 nan 0.000 0.414 151 A N 0.481 123.531 122.820 0.383 0.000 2.296 151 A HA 0.550 4.870 4.320 -0.000 0.000 0.264 151 A C -0.305 177.358 177.584 0.130 0.000 1.097 151 A CA -0.398 51.801 52.037 0.269 0.000 0.811 151 A CB -0.139 18.999 19.000 0.230 0.000 1.072 151 A HN 0.781 nan 8.150 nan 0.000 0.495 152 D N 0.858 121.282 120.400 0.040 0.000 2.423 152 D HA 0.010 4.650 4.640 -0.000 0.000 0.238 152 D C 1.405 177.722 176.300 0.028 0.000 1.142 152 D CA 0.101 54.110 54.000 0.016 0.000 0.884 152 D CB 0.527 41.309 40.800 -0.031 0.000 1.199 152 D HN 0.675 nan 8.370 nan 0.000 0.438 153 E N 2.003 122.206 120.200 0.006 0.000 2.149 153 E HA -0.441 3.909 4.350 -0.000 0.000 0.215 153 E C 1.088 177.674 176.600 -0.024 0.000 1.055 153 E CA 2.581 58.975 56.400 -0.010 0.000 0.870 153 E CB -0.048 29.557 29.700 -0.158 0.000 0.764 153 E HN 0.506 nan 8.360 nan 0.000 0.463 154 S N -1.263 114.370 115.700 -0.111 0.000 1.703 154 S HA -0.320 4.150 4.470 -0.000 0.000 0.232 154 S C 1.296 175.857 174.600 -0.065 0.000 0.865 154 S CA 1.963 60.132 58.200 -0.052 0.000 1.462 154 S CB -2.629 60.599 63.200 0.047 0.000 1.879 154 S HN 0.534 nan 8.310 nan 0.000 0.532 155 F N 2.728 122.685 119.950 0.012 0.000 2.641 155 F HA 0.328 4.855 4.527 -0.000 0.000 0.298 155 F C 1.152 176.956 175.800 0.008 0.000 1.146 155 F CA 0.838 58.845 58.000 0.011 0.000 1.464 155 F CB -1.237 37.770 39.000 0.013 0.000 1.101 155 F HN 0.181 nan 8.300 nan 0.000 0.585 165 M N 2.249 121.842 119.600 -0.011 0.000 2.181 165 M HA 0.369 4.849 4.480 -0.000 0.000 0.323 165 M C -0.517 175.769 176.300 -0.024 0.000 1.004 165 M CA -0.222 55.072 55.300 -0.010 0.000 0.941 165 M CB 1.200 33.799 32.600 -0.001 0.000 1.579 165 M HN 0.708 nan 8.290 nan 0.000 0.427 166 K N 3.645 124.026 120.400 -0.033 0.000 2.382 166 K HA 0.348 4.668 4.320 -0.000 0.000 0.275 166 K C -0.932 175.619 176.600 -0.081 0.000 1.009 166 K CA -0.420 55.836 56.287 -0.053 0.000 0.970 166 K CB 0.422 32.888 32.500 -0.057 0.000 0.934 166 K HN 0.727 nan 8.250 nan 0.000 0.479 167 L N 2.659 123.828 121.223 -0.090 0.000 2.319 167 L HA 0.257 4.597 4.340 -0.000 0.000 0.280 167 L C -0.297 176.451 176.870 -0.203 0.000 1.099 167 L CA -0.325 54.437 54.840 -0.130 0.000 0.828 167 L CB 0.820 42.830 42.059 -0.081 0.000 1.150 167 L HN 0.776 nan 8.230 nan 0.000 0.442 168 N N 3.163 121.620 118.700 -0.405 0.000 2.456 168 N HA 0.361 5.101 4.740 -0.000 0.000 0.288 168 N C -0.873 174.401 175.510 -0.394 0.000 1.059 168 N CA -0.362 52.373 53.050 -0.525 0.000 0.946 168 N CB 1.442 39.309 38.487 -1.033 0.000 1.150 168 N HN 0.564 nan 8.380 nan 0.000 0.479 169 T N 1.653 116.117 114.554 -0.149 0.000 2.815 169 T HA 0.307 4.657 4.350 -0.000 0.000 0.289 169 T C -0.475 174.290 174.700 0.109 0.000 1.000 169 T CA -0.659 61.452 62.100 0.019 0.000 0.958 169 T CB 1.484 70.370 68.868 0.029 0.000 0.944 169 T HN 0.254 nan 8.240 nan 0.000 0.442 170 E N 2.005 122.348 120.200 0.238 0.000 2.234 170 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 170 E C -1.170 175.557 176.600 0.212 0.000 0.877 170 E CA -0.650 55.891 56.400 0.236 0.000 0.758 170 E CB 2.889 32.785 29.700 0.326 0.000 1.170 170 E HN 0.410 nan 8.360 nan 0.000 0.415 171 V N 3.937 123.949 119.914 0.164 0.000 2.495 171 V HA 0.597 4.717 4.120 -0.000 0.000 0.298 171 V C -1.135 175.036 176.094 0.128 0.000 1.031 171 V CA -0.595 61.808 62.300 0.171 0.000 0.871 171 V CB 1.462 33.403 31.823 0.196 0.000 0.988 171 V HN 0.473 nan 8.190 nan 0.000 0.432 172 R N 4.415 124.971 120.500 0.094 0.000 2.670 172 R HA 0.508 4.848 4.340 -0.000 0.000 0.289 172 R C -0.803 175.451 176.300 -0.076 0.000 0.965 172 R CA -0.523 55.581 56.100 0.006 0.000 0.899 172 R CB 1.993 32.270 30.300 -0.038 0.000 1.173 172 R HN 0.903 nan 8.270 nan 0.000 0.456 173 E N 4.045 124.142 120.200 -0.172 0.000 2.133 173 E HA 0.388 4.738 4.350 -0.000 0.000 0.274 173 E C -0.501 175.860 176.600 -0.398 0.000 0.930 173 E CA -0.517 55.626 56.400 -0.428 0.000 0.770 173 E CB 0.852 30.244 29.700 -0.514 0.000 1.104 173 E HN 0.553 nan 8.360 nan 0.000 0.403 174 I N 0.948 121.230 120.570 -0.481 0.000 2.957 174 I HA 0.915 5.085 4.170 -0.000 0.000 0.310 174 I C 0.403 176.230 176.117 -0.483 0.000 1.063 174 I CA -0.432 60.568 61.300 -0.500 0.000 1.033 174 I CB 1.997 39.588 38.000 -0.682 0.000 1.230 174 I HN 0.719 nan 8.210 nan 0.000 0.447 175 G N 2.614 111.156 108.800 -0.429 0.000 2.610 175 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.304 175 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.304 175 G C -2.881 171.873 174.900 -0.243 0.000 1.309 175 G CA -0.542 44.354 45.100 -0.341 0.000 0.906 175 G HN 0.803 nan 8.290 nan 0.000 0.521 176 P HA 0.498 nan 4.420 nan 0.000 0.271 176 P C 0.096 177.286 177.300 -0.184 0.000 1.218 176 P CA -0.216 62.765 63.100 -0.199 0.000 0.780 176 P CB 0.554 32.165 31.700 -0.148 0.000 0.901 177 L N 1.448 122.549 121.223 -0.203 0.000 2.375 177 L HA 0.172 4.512 4.340 -0.000 0.000 0.271 177 L C 1.829 178.637 176.870 -0.103 0.000 1.107 177 L CA -0.306 54.439 54.840 -0.157 0.000 0.806 177 L CB 0.958 42.897 42.059 -0.201 0.000 1.146 177 L HN 0.468 nan 8.230 nan 0.000 0.447 178 S N -0.503 115.154 115.700 -0.072 0.000 2.478 178 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 178 S C 0.835 175.410 174.600 -0.042 0.000 1.008 178 S CA 0.288 58.455 58.200 -0.055 0.000 0.928 178 S CB -0.146 63.026 63.200 -0.048 0.000 0.781 178 S HN 0.619 nan 8.310 nan 0.000 0.518 179 K N 1.025 121.402 120.400 -0.039 0.000 2.209 179 K HA 0.779 5.099 4.320 -0.000 0.000 0.238 179 K C 1.271 177.885 176.600 0.023 0.000 1.028 179 K CA -0.129 56.154 56.287 -0.007 0.000 0.935 179 K CB -0.650 31.842 32.500 -0.013 0.000 1.162 179 K HN 0.283 nan 8.250 nan 0.000 0.485 180 K N -0.490 119.963 120.400 0.088 0.000 2.305 180 K HA 0.356 4.676 4.320 -0.000 0.000 0.199 180 K C 1.134 177.804 176.600 0.117 0.000 1.047 180 K CA 1.512 57.875 56.287 0.126 0.000 0.976 180 K CB -0.198 32.421 32.500 0.198 0.000 0.765 180 K HN 1.483 nan 8.250 nan 0.000 0.474 181 G N -1.173 107.705 108.800 0.130 0.000 2.682 181 G HA2 0.644 4.604 3.960 -0.000 0.000 0.303 181 G HA3 0.644 4.604 3.960 -0.000 0.000 0.303 181 G C -1.251 173.632 174.900 -0.027 0.000 1.341 181 G CA -0.163 44.810 45.100 -0.211 0.000 0.784 181 G HN 0.831 nan 8.290 nan 0.000 0.497 182 F N -2.209 117.371 119.950 -0.617 0.000 2.719 182 F HA 0.747 5.274 4.527 0.000 0.000 0.309 182 F C -2.215 173.343 175.800 -0.404 0.000 1.138 182 F CA -1.788 56.021 58.000 -0.320 0.000 0.943 182 F CB 1.217 40.158 39.000 -0.099 0.000 1.304 182 F HN 0.490 nan 8.300 nan 0.000 0.445 183 Y N 2.338 122.664 120.300 0.043 0.000 2.387 183 Y HA 0.688 5.238 4.550 0.000 0.000 0.336 183 Y C -0.275 175.712 175.900 0.145 0.000 1.067 183 Y CA -0.938 57.153 58.100 -0.016 0.000 1.114 183 Y CB 1.787 40.348 38.460 0.169 0.000 1.208 183 Y HN 0.503 nan 8.280 nan 0.000 0.458 184 L N 2.988 124.248 121.223 0.063 0.000 2.322 184 L HA 0.839 5.179 4.340 -0.000 0.000 0.279 184 L C -0.243 176.426 176.870 -0.335 0.000 1.036 184 L CA -0.792 54.021 54.840 -0.044 0.000 0.807 184 L CB 1.425 43.363 42.059 -0.202 0.000 1.226 184 L HN 0.764 nan 8.230 nan 0.000 0.433 185 A N 2.805 125.370 122.820 -0.425 0.000 2.435 185 A HA 0.855 5.175 4.320 -0.000 0.000 0.304 185 A C -1.425 175.666 177.584 -0.821 0.000 1.064 185 A CA -0.397 51.293 52.037 -0.579 0.000 0.727 185 A CB 1.130 19.907 19.000 -0.372 0.000 1.284 185 A HN 0.487 nan 8.150 nan 0.000 0.415 186 F N 0.686 120.465 119.950 -0.285 0.000 2.477 186 F HA 0.529 5.056 4.527 0.000 0.000 0.335 186 F C 0.295 175.843 175.800 -0.419 0.000 1.130 186 F CA -0.320 57.502 58.000 -0.297 0.000 0.948 186 F CB 2.155 40.813 39.000 -0.571 0.000 1.154 186 F HN 0.631 nan 8.300 nan 0.000 0.439 187 Q N 3.062 122.755 119.800 -0.177 0.000 2.325 187 Q HA 0.271 4.611 4.340 -0.000 0.000 0.262 187 Q C -1.622 174.435 176.000 0.094 0.000 0.968 187 Q CA -0.695 54.826 55.803 -0.470 0.000 0.877 187 Q CB 1.689 29.861 28.738 -0.943 0.000 1.253 187 Q HN 0.775 nan 8.270 nan 0.000 0.448 188 D N 2.382 122.899 120.400 0.196 0.000 2.193 188 D HA 0.241 4.881 4.640 -0.000 0.000 0.244 188 D C 0.278 176.590 176.300 0.020 0.000 1.064 188 D CA -0.653 53.414 54.000 0.113 0.000 0.845 188 D CB 1.546 42.262 40.800 -0.141 0.000 1.148 188 D HN 0.326 nan 8.370 nan 0.000 0.464 189 V N 1.302 121.237 119.914 0.035 0.000 3.319 189 V HA 0.631 4.751 4.120 -0.000 0.000 0.317 189 V C 0.900 177.002 176.094 0.013 0.000 1.411 189 V CA 0.112 62.431 62.300 0.031 0.000 1.112 189 V CB 0.003 31.858 31.823 0.053 0.000 1.031 189 V HN 0.821 nan 8.190 nan 0.000 0.448 190 G N -0.397 108.393 108.800 -0.016 0.000 2.321 190 G HA2 0.385 4.345 3.960 -0.000 0.000 0.177 190 G HA3 0.385 4.345 3.960 -0.000 0.000 0.177 190 G C -0.120 174.765 174.900 -0.026 0.000 1.072 190 G CA 0.043 45.127 45.100 -0.028 0.000 0.768 190 G HN 1.263 nan 8.290 nan 0.000 0.481 191 A N -0.949 121.845 122.820 -0.043 0.000 2.313 191 A HA 0.816 5.136 4.320 -0.000 0.000 0.323 191 A C 0.322 177.859 177.584 -0.079 0.000 1.133 191 A CA -0.211 51.813 52.037 -0.021 0.000 0.847 191 A CB 1.683 20.710 19.000 0.046 0.000 1.308 191 A HN 1.400 nan 8.150 nan 0.000 0.475 192 c N 1.846 120.423 118.600 -0.038 0.000 2.184 192 c HA 0.674 5.244 4.570 -0.000 0.000 0.328 192 c C -0.577 173.492 174.090 -0.036 0.000 1.081 192 c CA -0.456 55.837 56.329 -0.059 0.000 1.533 192 c CB -2.861 39.635 42.510 -0.023 0.000 1.905 192 c HN 0.469 nan 8.230 nan 0.000 0.439 193 I N 4.256 124.753 120.570 -0.123 0.000 2.530 193 I HA 0.631 4.801 4.170 -0.000 0.000 0.297 193 I C 0.267 176.354 176.117 -0.051 0.000 1.011 193 I CA -0.310 60.944 61.300 -0.076 0.000 1.107 193 I CB 1.750 39.607 38.000 -0.239 0.000 1.285 193 I HN 0.563 nan 8.210 nan 0.000 0.436 194 A N 5.913 128.777 122.820 0.073 0.000 2.409 194 A HA 0.595 4.915 4.320 -0.000 0.000 0.300 194 A C -0.965 176.720 177.584 0.168 0.000 1.273 194 A CA -0.479 51.616 52.037 0.097 0.000 0.774 194 A CB 0.664 19.704 19.000 0.066 0.000 1.144 194 A HN 0.606 nan 8.150 nan 0.000 0.472 195 L N 4.292 125.628 121.223 0.189 0.000 2.385 195 L HA 0.327 4.667 4.340 -0.000 0.000 0.281 195 L C 0.578 177.516 176.870 0.114 0.000 1.106 195 L CA 0.586 55.502 54.840 0.128 0.000 0.856 195 L CB 0.920 42.938 42.059 -0.068 0.000 1.186 195 L HN 0.430 nan 8.230 nan 0.000 0.453 196 V N 2.862 122.851 119.914 0.124 0.000 2.795 196 V HA 0.241 4.361 4.120 -0.000 0.000 0.243 196 V C 0.785 176.917 176.094 0.063 0.000 1.069 196 V CA 0.885 63.229 62.300 0.074 0.000 1.089 196 V CB 0.329 32.193 31.823 0.068 0.000 0.756 196 V HN 0.807 nan 8.190 nan 0.000 0.471 197 S N -0.824 114.941 115.700 0.110 0.000 2.543 197 S HA 0.642 5.112 4.470 -0.000 0.000 0.271 197 S C -1.489 173.230 174.600 0.199 0.000 1.148 197 S CA -0.383 57.891 58.200 0.124 0.000 0.914 197 S CB 1.987 65.251 63.200 0.107 0.000 1.096 197 S HN -0.076 nan 8.310 nan 0.000 0.471 198 V N 5.109 125.173 119.914 0.250 0.000 2.483 198 V HA 0.565 4.685 4.120 -0.000 0.000 0.297 198 V C -0.628 175.660 176.094 0.323 0.000 1.027 198 V CA -0.642 61.868 62.300 0.350 0.000 0.855 198 V CB 1.745 33.898 31.823 0.550 0.000 0.995 198 V HN 0.805 nan 8.190 nan 0.000 0.424 199 K N 3.566 124.158 120.400 0.320 0.000 2.345 199 K HA 0.814 5.134 4.320 -0.000 0.000 0.255 199 K C -1.450 175.387 176.600 0.395 0.000 0.934 199 K CA -0.702 55.789 56.287 0.340 0.000 0.801 199 K CB 2.736 35.425 32.500 0.316 0.000 1.137 199 K HN 0.436 nan 8.250 nan 0.000 0.424 200 V N 4.116 124.248 119.914 0.364 0.000 2.487 200 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 200 V C -1.082 175.233 176.094 0.368 0.000 1.028 200 V CA -0.832 61.637 62.300 0.282 0.000 0.860 200 V CB 0.536 32.501 31.823 0.237 0.000 0.991 200 V HN 0.823 nan 8.190 nan 0.000 0.427 201 Y N 3.758 124.201 120.300 0.239 0.000 2.725 201 Y HA 0.864 5.413 4.550 -0.000 0.000 0.333 201 Y C -1.098 175.018 175.900 0.359 0.000 1.242 201 Y CA -1.711 56.520 58.100 0.218 0.000 1.059 201 Y CB 1.397 39.915 38.460 0.097 0.000 1.306 201 Y HN 0.670 nan 8.280 nan 0.000 0.454 202 Y N 0.000 120.502 120.300 0.337 0.000 2.660 202 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 202 Y CA 0.000 58.276 58.100 0.293 0.000 1.940 202 Y CB 0.000 38.542 38.460 0.138 0.000 1.050 202 Y HN 0.000 nan 8.280 nan 0.000 0.758