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 1dva_1_I DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.026 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 17 V N 2.629 122.566 119.914 0.038 0.000 2.680 17 V HA 0.708 4.828 4.120 0.001 0.000 0.309 17 V C 0.897 177.009 176.094 0.031 0.000 1.052 17 V CA 0.473 62.791 62.300 0.031 0.000 0.908 17 V CB 1.777 33.621 31.823 0.035 0.000 1.001 17 V HN 1.139 nan 8.190 nan 0.000 0.431 18 G N 3.476 112.283 108.800 0.013 0.000 2.187 18 G HA2 -0.179 3.782 3.960 0.001 0.000 0.261 18 G HA3 -0.179 3.782 3.960 0.001 0.000 0.261 18 G C 0.545 175.448 174.900 0.006 0.000 1.000 18 G CA 0.439 45.540 45.100 0.002 0.000 0.718 18 G HN 1.340 nan 8.290 nan 0.000 0.519 19 G N -1.057 107.747 108.800 0.007 0.000 2.543 19 G HA2 0.634 4.595 3.960 0.001 0.000 0.290 19 G HA3 0.634 4.595 3.960 0.001 0.000 0.290 19 G C -0.133 174.759 174.900 -0.014 0.000 1.310 19 G CA -0.490 44.610 45.100 -0.000 0.000 1.025 19 G HN 0.418 nan 8.290 nan 0.000 0.502 20 K N -0.942 119.445 120.400 -0.022 0.000 2.426 20 K HA 0.440 4.760 4.320 0.001 0.000 0.251 20 K C -0.795 175.782 176.600 -0.038 0.000 0.941 20 K CA -0.781 55.491 56.287 -0.024 0.000 0.808 20 K CB 2.852 35.340 32.500 -0.019 0.000 1.265 20 K HN 0.245 nan 8.250 nan 0.000 0.432 21 V N 1.377 121.272 119.914 -0.032 0.000 2.763 21 V HA -0.077 4.044 4.120 0.001 0.000 0.306 21 V C 0.326 176.408 176.094 -0.019 0.000 1.059 21 V CA -0.384 61.892 62.300 -0.040 0.000 1.138 21 V CB 0.889 32.705 31.823 -0.011 0.000 0.940 21 V HN 0.842 nan 8.190 nan 0.000 0.489 22 c N 8.162 126.743 118.600 -0.031 0.000 2.349 22 c HA 0.404 4.975 4.570 0.001 0.000 0.348 22 c C -2.058 172.061 174.090 0.049 0.000 1.223 22 c CA -2.031 54.281 56.329 -0.028 0.000 1.746 22 c CB -0.210 42.240 42.510 -0.100 0.000 2.360 22 c HN 0.799 nan 8.230 nan 0.000 0.533 23 P HA -0.061 nan 4.420 nan 0.000 0.259 23 P C -0.345 176.908 177.300 -0.079 0.000 1.163 23 P CA 0.558 63.646 63.100 -0.019 0.000 0.760 23 P CB 0.297 31.974 31.700 -0.038 0.000 0.762 24 K N 3.402 123.676 120.400 -0.210 0.000 2.440 24 K HA 0.036 4.357 4.320 0.001 0.000 0.275 24 K C 1.171 177.705 176.600 -0.110 0.000 1.082 24 K CA 1.285 57.344 56.287 -0.380 0.000 1.135 24 K CB -0.873 31.253 32.500 -0.623 0.000 0.864 24 K HN 0.837 nan 8.250 nan 0.000 0.479 25 G N 3.647 112.405 108.800 -0.071 0.000 2.141 25 G HA2 -0.220 3.741 3.960 0.001 0.000 0.242 25 G HA3 -0.220 3.741 3.960 0.001 0.000 0.242 25 G C 0.292 175.046 174.900 -0.244 0.000 0.982 25 G CA 0.260 45.300 45.100 -0.100 0.000 0.662 25 G HN 0.771 nan 8.290 nan 0.000 0.527 26 E N -1.033 119.024 120.200 -0.239 0.000 2.501 26 E HA 0.329 4.680 4.350 0.001 0.000 0.200 26 E C 0.318 176.656 176.600 -0.436 0.000 1.016 26 E CA 0.226 56.456 56.400 -0.283 0.000 0.921 26 E CB 0.335 29.933 29.700 -0.169 0.000 1.034 26 E HN 0.388 nan 8.360 nan 0.000 0.468 27 c N 1.032 119.324 118.600 -0.512 0.000 3.254 27 c HA 0.166 4.736 4.570 0.001 0.000 0.264 27 c C -1.625 172.021 174.090 -0.740 0.000 2.396 27 c CA -0.685 55.257 56.329 -0.646 0.000 1.468 27 c CB 0.308 42.613 42.510 -0.342 0.000 2.871 27 c HN 0.264 nan 8.230 nan 0.000 0.480 28 P HA -0.104 nan 4.420 nan 0.000 0.229 28 P C 0.517 177.609 177.300 -0.347 0.000 1.150 28 P CA 1.324 64.096 63.100 -0.547 0.000 0.765 28 P CB -0.111 31.302 31.700 -0.478 0.000 0.783 29 W N -0.855 120.458 121.300 0.020 0.000 3.239 29 W HA 0.481 5.142 4.660 0.001 0.000 0.348 29 W C 0.582 177.145 176.519 0.074 0.000 1.183 29 W CA -0.769 56.609 57.345 0.054 0.000 1.819 29 W CB -1.229 28.263 29.460 0.052 0.000 1.091 29 W HN -0.132 nan 8.180 nan 0.000 0.629 30 Q N 1.855 121.733 119.800 0.130 0.000 2.293 30 Q HA 0.468 4.809 4.340 0.001 0.000 0.251 30 Q C -0.822 175.325 176.000 0.246 0.000 0.930 30 Q CA -0.116 55.791 55.803 0.173 0.000 0.893 30 Q CB 1.482 30.220 28.738 -0.000 0.000 1.215 30 Q HN 0.070 nan 8.270 nan 0.000 0.425 31 V N 4.192 124.278 119.914 0.288 0.000 2.864 31 V HA 0.532 4.652 4.120 0.001 0.000 0.314 31 V C -1.279 175.023 176.094 0.345 0.000 1.073 31 V CA -1.002 61.464 62.300 0.276 0.000 0.956 31 V CB 1.931 33.883 31.823 0.215 0.000 1.023 31 V HN 0.793 nan 8.190 nan 0.000 0.435 32 L N 5.033 126.377 121.223 0.201 0.000 2.343 32 L HA 0.635 4.976 4.340 0.001 0.000 0.278 32 L C -1.061 175.822 176.870 0.023 0.000 0.996 32 L CA -0.008 54.879 54.840 0.077 0.000 0.831 32 L CB 1.203 43.062 42.059 -0.333 0.000 1.232 32 L HN 0.524 nan 8.230 nan 0.000 0.413 33 L N 6.260 127.508 121.223 0.042 0.000 2.264 33 L HA 0.513 4.854 4.340 0.001 0.000 0.289 33 L C -0.520 176.340 176.870 -0.016 0.000 1.044 33 L CA -0.340 54.520 54.840 0.033 0.000 0.807 33 L CB 1.079 43.174 42.059 0.060 0.000 1.192 33 L HN 0.559 nan 8.230 nan 0.000 0.425 34 L N 3.870 125.084 121.223 -0.014 0.000 2.334 34 L HA 0.764 5.104 4.340 0.001 0.000 0.272 34 L C -0.093 176.766 176.870 -0.019 0.000 1.020 34 L CA -0.652 54.166 54.840 -0.036 0.000 0.812 34 L CB 2.154 44.185 42.059 -0.047 0.000 1.264 34 L HN 0.287 nan 8.230 nan 0.000 0.439 38 G N 0.053 108.832 108.800 -0.035 0.000 2.205 38 G HA2 -0.257 3.703 3.960 0.001 0.000 0.269 38 G HA3 -0.257 3.703 3.960 0.001 0.000 0.269 38 G C 0.386 175.252 174.900 -0.055 0.000 0.977 38 G CA 0.826 45.900 45.100 -0.043 0.000 0.652 38 G HN 0.805 nan 8.290 nan 0.000 0.539 39 A N -0.651 122.136 122.820 -0.055 0.000 2.282 39 A HA 0.780 5.101 4.320 0.001 0.000 0.319 39 A C 0.393 177.933 177.584 -0.073 0.000 1.121 39 A CA 0.473 52.472 52.037 -0.062 0.000 0.836 39 A CB 0.698 19.663 19.000 -0.058 0.000 1.146 39 A HN 0.848 nan 8.150 nan 0.000 0.494 40 Q N 0.470 120.225 119.800 -0.075 0.000 2.296 40 Q HA 0.403 4.744 4.340 0.001 0.000 0.262 40 Q C -0.221 175.734 176.000 -0.076 0.000 0.981 40 Q CA -0.249 55.507 55.803 -0.078 0.000 0.905 40 Q CB 0.815 29.513 28.738 -0.066 0.000 1.186 40 Q HN 0.714 nan 8.270 nan 0.000 0.399 41 L N 3.755 124.926 121.223 -0.086 0.000 2.541 41 L HA 0.418 4.759 4.340 0.001 0.000 0.187 41 L C -0.414 176.373 176.870 -0.138 0.000 1.098 41 L CA 0.779 55.541 54.840 -0.130 0.000 0.846 41 L CB 0.950 42.908 42.059 -0.168 0.000 1.151 41 L HN 0.887 nan 8.230 nan 0.000 0.492 42 c N -2.528 116.010 118.600 -0.102 0.000 3.227 42 c HA 0.754 5.325 4.570 0.001 0.000 0.370 42 c C 0.248 174.361 174.090 0.038 0.000 2.154 42 c CA -0.554 55.733 56.329 -0.070 0.000 1.130 42 c CB 0.745 43.140 42.510 -0.191 0.000 2.494 42 c HN 0.487 nan 8.230 nan 0.000 0.413 43 G N -0.987 107.856 108.800 0.071 0.000 3.042 43 G HA2 0.842 4.803 3.960 0.001 0.000 0.278 43 G HA3 0.842 4.803 3.960 0.001 0.000 0.278 43 G C -0.758 174.226 174.900 0.140 0.000 1.371 43 G CA 0.057 45.258 45.100 0.167 0.000 1.009 43 G HN 1.668 nan 8.290 nan 0.000 0.523 44 G N -1.875 107.036 108.800 0.184 0.000 2.466 44 G HA2 0.559 4.520 3.960 0.001 0.000 0.291 44 G HA3 0.559 4.520 3.960 0.001 0.000 0.291 44 G C -1.054 173.975 174.900 0.215 0.000 1.460 44 G CA -0.344 44.867 45.100 0.186 0.000 0.791 44 G HN 0.752 nan 8.290 nan 0.000 0.505 45 T N -0.053 114.631 114.554 0.218 0.000 2.925 45 T HA 0.600 4.951 4.350 0.001 0.000 0.285 45 T C -0.598 174.247 174.700 0.241 0.000 1.021 45 T CA -0.411 61.834 62.100 0.243 0.000 1.042 45 T CB 1.897 70.890 68.868 0.208 0.000 1.037 45 T HN 0.646 nan 8.240 nan 0.000 0.481 46 L N 3.890 125.279 121.223 0.276 0.000 2.276 46 L HA 0.470 4.811 4.340 0.001 0.000 0.286 46 L C 0.850 177.857 176.870 0.227 0.000 1.024 46 L CA -0.416 54.574 54.840 0.250 0.000 0.826 46 L CB 0.149 42.360 42.059 0.253 0.000 1.211 46 L HN 0.764 nan 8.230 nan 0.000 0.422 47 I N 1.261 121.955 120.570 0.206 0.000 2.585 47 I HA 0.262 4.433 4.170 0.001 0.000 0.254 47 I C -0.040 176.175 176.117 0.163 0.000 1.129 47 I CA 0.131 61.527 61.300 0.159 0.000 1.455 47 I CB -0.268 37.818 38.000 0.143 0.000 1.111 47 I HN 0.665 nan 8.210 nan 0.000 0.433 48 N N -0.209 118.616 118.700 0.208 0.000 2.853 48 N HA 0.097 4.837 4.740 0.001 0.000 0.258 48 N C 0.497 176.110 175.510 0.172 0.000 1.444 48 N CA -0.084 53.078 53.050 0.187 0.000 0.837 48 N CB 0.468 39.086 38.487 0.218 0.000 1.489 48 N HN 0.004 nan 8.380 nan 0.000 0.529 49 T N -2.334 112.298 114.554 0.129 0.000 3.179 49 T HA -0.020 4.331 4.350 0.001 0.000 0.269 49 T C 0.737 175.462 174.700 0.042 0.000 1.187 49 T CA 1.214 63.366 62.100 0.087 0.000 1.054 49 T CB -0.891 68.017 68.868 0.066 0.000 0.874 49 T HN 0.576 nan 8.240 nan 0.000 0.568 50 I N -3.429 117.161 120.570 0.033 0.000 5.183 50 I HA 0.357 4.528 4.170 0.001 0.000 0.343 50 I C -0.164 175.805 176.117 -0.247 0.000 1.230 50 I CA -0.759 60.445 61.300 -0.159 0.000 1.473 50 I CB 0.699 38.518 38.000 -0.303 0.000 1.569 50 I HN 0.187 nan 8.210 nan 0.000 0.544 51 W N 1.075 122.407 121.300 0.052 0.000 2.578 51 W HA 0.675 5.336 4.660 0.000 0.000 0.346 51 W C -0.561 176.006 176.519 0.079 0.000 1.075 51 W CA -0.729 56.647 57.345 0.052 0.000 1.233 51 W CB 1.598 31.081 29.460 0.040 0.000 1.358 51 W HN -0.479 nan 8.180 nan 0.000 0.574 52 V N 2.996 123.137 119.914 0.378 0.000 2.610 52 V HA 0.253 4.373 4.120 0.001 0.000 0.298 52 V C -0.477 175.775 176.094 0.263 0.000 1.067 52 V CA -0.968 61.495 62.300 0.273 0.000 0.894 52 V CB 1.428 33.380 31.823 0.215 0.000 1.015 52 V HN 0.350 nan 8.190 nan 0.000 0.432 53 V N 3.670 123.722 119.914 0.230 0.000 2.904 53 V HA 0.910 5.031 4.120 0.001 0.000 0.305 53 V C 0.390 176.604 176.094 0.200 0.000 1.067 53 V CA 0.103 62.527 62.300 0.207 0.000 1.044 53 V CB 1.723 33.655 31.823 0.181 0.000 1.050 53 V HN 1.064 nan 8.190 nan 0.000 0.475 54 S N 1.664 117.476 115.700 0.187 0.000 2.643 54 S HA 0.707 5.178 4.470 0.001 0.000 0.266 54 S C -0.753 173.919 174.600 0.120 0.000 1.130 54 S CA -0.153 58.146 58.200 0.165 0.000 0.817 54 S CB 1.092 64.421 63.200 0.214 0.000 1.107 54 S HN 1.673 nan 8.310 nan 0.000 0.471 55 A N 1.023 123.866 122.820 0.039 0.000 2.440 55 A HA 0.717 5.038 4.320 0.001 0.000 0.251 55 A C 1.483 179.037 177.584 -0.050 0.000 1.089 55 A CA 0.135 52.159 52.037 -0.020 0.000 0.779 55 A CB -0.169 18.798 19.000 -0.055 0.000 1.022 55 A HN 1.851 nan 8.150 nan 0.000 0.492 56 A N 1.717 124.487 122.820 -0.084 0.000 1.933 56 A HA -0.155 4.165 4.320 0.001 0.000 0.218 56 A C 1.796 179.270 177.584 -0.183 0.000 1.175 56 A CA 1.713 53.653 52.037 -0.162 0.000 0.628 56 A CB -0.966 17.648 19.000 -0.643 0.000 0.814 56 A HN 1.122 nan 8.150 nan 0.000 0.444 57 H N -1.089 117.839 119.070 -0.236 0.000 2.560 57 H HA -0.083 4.474 4.556 0.001 0.000 0.283 57 H C 1.706 176.958 175.328 -0.128 0.000 1.028 57 H CA 1.330 57.322 56.048 -0.094 0.000 1.221 57 H CB -1.039 28.728 29.762 0.008 0.000 1.363 57 H HN 0.452 nan 8.280 nan 0.000 0.594 58 c N 0.579 118.791 118.600 -0.647 0.000 2.450 58 c HA 0.069 4.640 4.570 0.001 0.000 0.279 58 c C 0.864 174.554 174.090 -0.668 0.000 1.335 58 c CA -0.120 55.749 56.329 -0.768 0.000 1.749 58 c CB -1.193 40.652 42.510 -1.108 0.000 1.963 58 c HN 0.282 nan 8.230 nan 0.000 0.501 59 F N 0.821 120.722 119.950 -0.082 0.000 2.399 59 F HA 0.279 4.806 4.527 0.001 0.000 0.334 59 F C 0.850 176.677 175.800 0.045 0.000 1.097 59 F CA -1.040 56.924 58.000 -0.061 0.000 1.076 59 F CB -0.189 38.882 39.000 0.118 0.000 1.162 59 F HN 0.014 nan 8.300 nan 0.000 0.495 60 N N 2.271 120.890 118.700 -0.135 0.000 3.046 60 N HA -0.243 4.497 4.740 0.001 0.000 0.301 60 N C 0.485 175.989 175.510 -0.009 0.000 1.069 60 N CA 0.612 53.646 53.050 -0.027 0.000 0.855 60 N CB -0.201 38.271 38.487 -0.024 0.000 0.940 60 N HN 0.724 nan 8.380 nan 0.000 0.623 61 W N 0.300 121.627 121.300 0.044 0.000 2.387 61 W HA -0.084 4.577 4.660 0.001 0.000 0.272 61 W C 2.159 178.700 176.519 0.037 0.000 1.224 61 W CA 0.106 57.480 57.345 0.047 0.000 1.210 61 W CB 0.054 29.535 29.460 0.035 0.000 1.125 61 W HN 0.307 nan 8.180 nan 0.000 0.572 62 R N 0.391 121.032 120.500 0.234 0.000 2.235 62 R HA -0.026 4.314 4.340 0.001 0.000 0.213 62 R C 0.320 176.684 176.300 0.107 0.000 1.059 62 R CA 0.757 56.947 56.100 0.151 0.000 0.997 62 R CB -0.734 29.631 30.300 0.108 0.000 0.884 62 R HN 0.291 nan 8.270 nan 0.000 0.462 63 N N 0.908 119.660 118.700 0.086 0.000 2.558 63 N HA 0.047 4.787 4.740 0.001 0.000 0.281 63 N C -0.612 174.927 175.510 0.049 0.000 1.219 63 N CA -0.119 52.961 53.050 0.049 0.000 0.942 63 N CB 0.452 38.952 38.487 0.021 0.000 1.241 63 N HN -0.088 nan 8.380 nan 0.000 0.511 64 L N 2.058 123.332 121.223 0.085 0.000 2.259 64 L HA 0.357 4.698 4.340 0.001 0.000 0.288 64 L C -0.022 176.896 176.870 0.080 0.000 1.051 64 L CA -0.394 54.504 54.840 0.097 0.000 0.824 64 L CB 0.415 42.575 42.059 0.169 0.000 1.206 64 L HN 0.034 nan 8.230 nan 0.000 0.429 65 I N 2.541 123.143 120.570 0.052 0.000 2.918 65 I HA 0.688 4.858 4.170 0.001 0.000 0.316 65 I C 0.417 176.564 176.117 0.050 0.000 1.001 65 I CA -1.015 60.308 61.300 0.038 0.000 1.142 65 I CB 1.412 39.418 38.000 0.009 0.000 1.356 65 I HN 0.573 nan 8.210 nan 0.000 0.524 66 A N 3.457 126.304 122.820 0.044 0.000 2.679 66 A HA 0.563 4.883 4.320 0.001 0.000 0.288 66 A C -1.013 176.596 177.584 0.043 0.000 1.160 66 A CA -0.419 51.654 52.037 0.059 0.000 0.763 66 A CB 0.590 19.640 19.000 0.084 0.000 1.270 66 A HN 0.323 nan 8.150 nan 0.000 0.417 67 V N 3.512 123.437 119.914 0.018 0.000 2.461 67 V HA 0.424 4.545 4.120 0.001 0.000 0.275 67 V C -0.144 175.976 176.094 0.042 0.000 1.047 67 V CA 0.175 62.476 62.300 0.000 0.000 0.955 67 V CB 0.858 32.638 31.823 -0.071 0.000 0.988 67 V HN 0.731 nan 8.190 nan 0.000 0.471 68 L N 3.500 124.758 121.223 0.058 0.000 2.354 68 L HA 0.865 5.205 4.340 0.001 0.000 0.269 68 L C 0.900 177.817 176.870 0.077 0.000 1.005 68 L CA 0.495 55.392 54.840 0.095 0.000 0.819 68 L CB 1.967 44.086 42.059 0.099 0.000 1.311 68 L HN 0.772 nan 8.230 nan 0.000 0.423 69 G N 0.568 109.428 108.800 0.100 0.000 2.194 69 G HA2 -0.233 3.728 3.960 0.001 0.000 0.236 69 G HA3 -0.233 3.728 3.960 0.001 0.000 0.236 69 G C 0.249 175.198 174.900 0.082 0.000 0.987 69 G CA 0.062 45.210 45.100 0.080 0.000 0.635 69 G HN 0.551 nan 8.290 nan 0.000 0.520 70 E N -0.031 120.239 120.200 0.118 0.000 2.410 70 E HA 0.582 4.933 4.350 0.001 0.000 0.255 70 E C 1.091 177.915 176.600 0.373 0.000 1.194 70 E CA 0.372 56.852 56.400 0.134 0.000 0.955 70 E CB 0.279 29.964 29.700 -0.025 0.000 0.988 70 E HN 0.472 nan 8.360 nan 0.000 0.461 71 H N 0.147 119.367 119.070 0.249 0.000 2.957 71 H HA 0.071 4.628 4.556 0.001 0.000 0.122 71 H C -0.725 174.811 175.328 0.348 0.000 1.223 71 H CA -0.166 56.066 56.048 0.306 0.000 1.153 71 H CB 0.451 30.272 29.762 0.099 0.000 0.756 71 H HN 0.502 nan 8.280 nan 0.000 0.228 72 D N 2.233 122.708 120.400 0.126 0.000 2.467 72 D HA 0.199 4.840 4.640 0.001 0.000 0.220 72 D C 0.845 177.128 176.300 -0.028 0.000 1.103 72 D CA -0.319 53.688 54.000 0.011 0.000 0.886 72 D CB 0.763 41.614 40.800 0.086 0.000 1.025 72 D HN 0.380 nan 8.370 nan 0.000 0.514 73 L N 2.292 123.457 121.223 -0.098 0.000 2.749 73 L HA -0.048 4.292 4.340 0.001 0.000 0.245 73 L C 1.661 178.475 176.870 -0.093 0.000 1.156 73 L CA 0.259 55.004 54.840 -0.158 0.000 0.890 73 L CB -0.514 41.389 42.059 -0.259 0.000 1.036 73 L HN 0.259 nan 8.230 nan 0.000 0.441 74 S N -1.818 113.852 115.700 -0.050 0.000 2.505 74 S HA 0.105 4.575 4.470 0.001 0.000 0.216 74 S C 0.489 175.084 174.600 -0.008 0.000 1.018 74 S CA -0.539 57.645 58.200 -0.026 0.000 0.911 74 S CB 0.151 63.343 63.200 -0.014 0.000 0.818 74 S HN 0.605 nan 8.310 nan 0.000 0.497 75 E N -0.043 120.153 120.200 -0.007 0.000 2.410 75 E HA 0.604 4.955 4.350 0.001 0.000 0.269 75 E C -1.478 175.123 176.600 0.002 0.000 0.937 75 E CA -1.040 55.371 56.400 0.018 0.000 0.793 75 E CB 0.830 30.546 29.700 0.026 0.000 1.314 75 E HN 0.297 nan 8.360 nan 0.000 0.447 76 H N -0.186 118.878 119.070 -0.010 0.000 2.529 76 H HA 0.361 4.917 4.556 0.001 0.000 0.348 76 H C -1.356 173.959 175.328 -0.022 0.000 1.152 76 H CA -0.380 55.658 56.048 -0.016 0.000 1.202 76 H CB 1.368 31.117 29.762 -0.021 0.000 1.562 76 H HN 0.583 nan 8.280 nan 0.000 0.515 77 D N 3.049 123.457 120.400 0.013 0.000 2.354 77 D HA 0.124 4.764 4.640 0.001 0.000 0.230 77 D C -0.061 176.268 176.300 0.049 0.000 1.361 77 D CA -0.757 53.262 54.000 0.031 0.000 0.992 77 D CB 0.606 41.359 40.800 -0.078 0.000 1.409 77 D HN 0.880 nan 8.370 nan 0.000 0.573 78 G N 2.110 110.999 108.800 0.149 0.000 2.415 78 G HA2 -0.113 3.847 3.960 0.001 0.000 0.295 78 G HA3 -0.113 3.847 3.960 0.001 0.000 0.295 78 G C 0.196 175.110 174.900 0.024 0.000 0.616 78 G CA 0.455 45.622 45.100 0.112 0.000 1.931 78 G HN 0.652 nan 8.290 nan 0.000 0.448 79 D N 0.400 120.802 120.400 0.003 0.000 2.153 79 D HA -0.014 4.627 4.640 0.001 0.000 0.388 79 D C 0.221 176.522 176.300 0.003 0.000 1.014 79 D CA -0.120 53.865 54.000 -0.025 0.000 0.906 79 D CB 0.565 41.285 40.800 -0.133 0.000 1.552 79 D HN 0.456 nan 8.370 nan 0.000 0.522 80 E N 1.852 122.041 120.200 -0.018 0.000 2.373 80 E HA 0.274 4.625 4.350 0.001 0.000 0.267 80 E C -0.147 176.478 176.600 0.040 0.000 1.032 80 E CA 0.517 56.907 56.400 -0.016 0.000 0.889 80 E CB 1.060 30.694 29.700 -0.111 0.000 0.984 80 E HN 0.048 nan 8.360 nan 0.000 0.425 81 Q N 1.134 120.954 119.800 0.033 0.000 2.305 81 Q HA 0.472 4.812 4.340 0.001 0.000 0.271 81 Q C -1.185 174.832 176.000 0.029 0.000 1.046 81 Q CA -0.818 55.008 55.803 0.039 0.000 0.798 81 Q CB 2.233 30.998 28.738 0.044 0.000 1.286 81 Q HN 0.620 nan 8.270 nan 0.000 0.435 82 S N 2.177 117.891 115.700 0.023 0.000 2.593 82 S HA 0.788 5.258 4.470 0.001 0.000 0.297 82 S C -0.496 174.112 174.600 0.013 0.000 1.112 82 S CA -1.056 57.152 58.200 0.014 0.000 1.043 82 S CB 1.785 64.988 63.200 0.005 0.000 1.054 82 S HN 0.424 nan 8.310 nan 0.000 0.516 83 R N 0.916 121.426 120.500 0.017 0.000 2.566 83 R HA 0.389 4.730 4.340 0.001 0.000 0.271 83 R C -0.698 175.619 176.300 0.028 0.000 1.071 83 R CA -0.549 55.562 56.100 0.019 0.000 0.915 83 R CB 1.582 31.900 30.300 0.029 0.000 1.228 83 R HN 0.710 nan 8.270 nan 0.000 0.449 84 R N 0.495 121.012 120.500 0.029 0.000 2.726 84 R HA 0.395 4.736 4.340 0.001 0.000 0.272 84 R C -0.127 176.220 176.300 0.078 0.000 1.097 84 R CA -0.562 55.570 56.100 0.052 0.000 1.198 84 R CB 0.625 30.950 30.300 0.042 0.000 1.114 84 R HN 0.157 nan 8.270 nan 0.000 0.550 85 V N 2.084 122.049 119.914 0.084 0.000 2.284 85 V HA 0.129 4.250 4.120 0.001 0.000 0.274 85 V C 0.908 177.032 176.094 0.051 0.000 1.023 85 V CA -0.060 62.277 62.300 0.063 0.000 0.808 85 V CB 0.856 32.734 31.823 0.093 0.000 1.035 85 V HN 0.981 nan 8.190 nan 0.000 0.445 86 A N 4.262 127.081 122.820 -0.003 0.000 1.902 86 A HA -0.016 4.305 4.320 0.001 0.000 0.217 86 A C 0.963 178.516 177.584 -0.051 0.000 1.181 86 A CA 1.226 53.240 52.037 -0.038 0.000 0.623 86 A CB 0.076 18.992 19.000 -0.140 0.000 0.818 86 A HN 0.702 nan 8.150 nan 0.000 0.443 87 Q N -1.566 118.193 119.800 -0.069 0.000 2.389 87 Q HA 0.589 4.930 4.340 0.001 0.000 0.277 87 Q C -1.919 174.034 176.000 -0.078 0.000 1.082 87 Q CA -0.576 55.183 55.803 -0.073 0.000 0.810 87 Q CB 2.749 31.454 28.738 -0.054 0.000 1.374 87 Q HN 0.025 nan 8.270 nan 0.000 0.422 88 V N 3.566 123.394 119.914 -0.144 0.000 2.385 88 V HA 0.386 4.506 4.120 0.001 0.000 0.277 88 V C -0.649 175.340 176.094 -0.174 0.000 1.012 88 V CA -0.307 61.828 62.300 -0.275 0.000 0.832 88 V CB 0.980 32.469 31.823 -0.557 0.000 1.028 88 V HN 0.589 nan 8.190 nan 0.000 0.436 89 I N 6.326 126.865 120.570 -0.051 0.000 2.385 89 I HA 0.634 4.805 4.170 0.001 0.000 0.294 89 I C -0.165 176.063 176.117 0.186 0.000 0.988 89 I CA -0.569 60.750 61.300 0.032 0.000 1.265 89 I CB 1.561 39.549 38.000 -0.019 0.000 1.388 89 I HN 0.514 nan 8.210 nan 0.000 0.480 90 I N 3.597 124.328 120.570 0.268 0.000 3.006 90 I HA 0.568 4.739 4.170 0.001 0.000 0.306 90 I C -2.925 173.359 176.117 0.278 0.000 1.250 90 I CA -2.611 58.863 61.300 0.290 0.000 0.996 90 I CB 2.445 40.481 38.000 0.061 0.000 1.261 90 I HN 0.197 nan 8.210 nan 0.000 0.442 91 P HA -0.016 nan 4.420 nan 0.000 0.261 91 P C 0.872 178.174 177.300 0.003 0.000 1.165 91 P CA 0.491 63.418 63.100 -0.289 0.000 0.759 91 P CB 0.562 31.827 31.700 -0.724 0.000 0.772 92 S N 1.504 117.249 115.700 0.074 0.000 2.419 92 S HA -0.164 4.307 4.470 0.001 0.000 0.233 92 S C 1.550 176.168 174.600 0.030 0.000 1.016 92 S CA 1.760 60.018 58.200 0.097 0.000 0.974 92 S CB -1.402 61.878 63.200 0.133 0.000 0.786 92 S HN 0.587 nan 8.310 nan 0.000 0.492 93 T N -2.041 112.474 114.554 -0.064 0.000 3.014 93 T HA 0.054 4.404 4.350 0.001 0.000 0.263 93 T C 0.623 175.300 174.700 -0.038 0.000 1.078 93 T CA -0.055 61.994 62.100 -0.085 0.000 1.135 93 T CB -0.879 67.859 68.868 -0.218 0.000 0.895 93 T HN 0.406 nan 8.240 nan 0.000 0.480 94 Y N 2.768 122.982 120.300 -0.144 0.000 2.802 94 Y HA 0.304 4.855 4.550 0.001 0.000 0.333 94 Y C -0.512 175.389 175.900 0.001 0.000 1.244 94 Y CA -0.955 57.119 58.100 -0.043 0.000 1.558 94 Y CB 0.138 38.571 38.460 -0.046 0.000 1.233 94 Y HN -0.042 nan 8.280 nan 0.000 0.547 95 V N 10.486 129.926 119.914 -0.790 0.000 2.313 95 V HA 0.262 4.382 4.120 0.001 0.000 0.278 95 V C -2.033 173.527 176.094 -0.891 0.000 1.017 95 V CA -2.196 59.737 62.300 -0.612 0.000 0.823 95 V CB 0.964 32.605 31.823 -0.304 0.000 1.010 95 V HN 0.749 nan 8.190 nan 0.000 0.443 96 P HA -0.037 nan 4.420 nan 0.000 0.262 96 P C 1.036 178.217 177.300 -0.198 0.000 1.151 96 P CA 1.787 64.707 63.100 -0.300 0.000 0.757 96 P CB 0.279 31.965 31.700 -0.024 0.000 0.754 97 G N 1.239 110.008 108.800 -0.052 0.000 2.143 97 G HA2 -0.206 3.755 3.960 0.001 0.000 0.248 97 G HA3 -0.206 3.755 3.960 0.001 0.000 0.248 97 G C 0.262 175.076 174.900 -0.142 0.000 0.991 97 G CA 0.443 45.504 45.100 -0.066 0.000 0.689 97 G HN 0.887 nan 8.290 nan 0.000 0.522 98 T N -4.233 110.210 114.554 -0.185 0.000 2.910 98 T HA 0.703 5.053 4.350 0.001 0.000 0.287 98 T C 1.386 175.941 174.700 -0.242 0.000 1.050 98 T CA 0.819 62.782 62.100 -0.229 0.000 1.011 98 T CB 1.618 70.351 68.868 -0.225 0.000 1.195 98 T HN 0.840 nan 8.240 nan 0.000 0.540 99 T N -1.689 112.644 114.554 -0.368 0.000 3.067 99 T HA 0.169 4.519 4.350 0.001 0.000 0.257 99 T C 0.749 175.364 174.700 -0.142 0.000 1.105 99 T CA -0.083 61.725 62.100 -0.488 0.000 1.104 99 T CB -0.381 67.888 68.868 -0.998 0.000 0.925 99 T HN 0.508 nan 8.240 nan 0.000 0.498 100 N N 1.992 120.639 118.700 -0.088 0.000 2.514 100 N HA 0.087 4.828 4.740 0.001 0.000 0.277 100 N C -0.588 174.943 175.510 0.036 0.000 1.126 100 N CA 0.117 53.120 53.050 -0.078 0.000 0.978 100 N CB -0.271 38.118 38.487 -0.163 0.000 1.106 100 N HN 0.324 nan 8.380 nan 0.000 0.461 101 H N 0.357 119.455 119.070 0.046 0.000 2.882 101 H HA -0.178 4.379 4.556 0.001 0.000 0.340 101 H C -0.852 174.415 175.328 -0.102 0.000 1.195 101 H CA 0.311 56.302 56.048 -0.094 0.000 1.152 101 H CB -0.943 28.697 29.762 -0.205 0.000 1.590 101 H HN 0.571 nan 8.280 nan 0.000 0.421 102 D N 1.804 122.191 120.400 -0.021 0.000 2.639 102 D HA 0.425 5.065 4.640 0.001 0.000 0.233 102 D C 0.283 176.489 176.300 -0.158 0.000 1.161 102 D CA -0.071 53.903 54.000 -0.043 0.000 1.003 102 D CB -0.197 40.676 40.800 0.121 0.000 1.034 102 D HN 0.480 nan 8.370 nan 0.000 0.514 103 I N 0.524 120.907 120.570 -0.311 0.000 2.994 103 I HA 0.659 4.829 4.170 0.001 0.000 0.306 103 I C -1.757 174.286 176.117 -0.123 0.000 1.195 103 I CA -0.728 60.408 61.300 -0.274 0.000 1.001 103 I CB 2.112 39.756 38.000 -0.593 0.000 1.244 103 I HN 0.184 nan 8.210 nan 0.000 0.437 104 A N 5.577 128.433 122.820 0.061 0.000 2.540 104 A HA 0.645 4.966 4.320 0.001 0.000 0.297 104 A C -2.217 175.491 177.584 0.206 0.000 1.056 104 A CA -0.398 51.738 52.037 0.166 0.000 0.700 104 A CB 1.645 20.764 19.000 0.198 0.000 1.280 104 A HN 0.485 nan 8.150 nan 0.000 0.398 105 L N 1.903 123.251 121.223 0.207 0.000 2.325 105 L HA 0.821 5.162 4.340 0.001 0.000 0.279 105 L C -1.311 175.693 176.870 0.222 0.000 1.054 105 L CA -0.862 54.094 54.840 0.194 0.000 0.804 105 L CB 1.194 43.274 42.059 0.035 0.000 1.200 105 L HN 0.589 nan 8.230 nan 0.000 0.436 106 L N 5.014 126.432 121.223 0.326 0.000 2.381 106 L HA 0.536 4.876 4.340 0.001 0.000 0.274 106 L C -0.169 176.796 176.870 0.159 0.000 0.988 106 L CA -0.192 54.776 54.840 0.213 0.000 0.824 106 L CB 1.565 43.715 42.059 0.152 0.000 1.263 106 L HN 0.540 nan 8.230 nan 0.000 0.410 107 R N 3.863 124.302 120.500 -0.101 0.000 2.229 107 R HA 0.581 4.922 4.340 0.001 0.000 0.328 107 R C -1.187 174.923 176.300 -0.317 0.000 1.009 107 R CA -0.601 55.148 56.100 -0.585 0.000 0.864 107 R CB 0.670 30.608 30.300 -0.604 0.000 1.085 107 R HN 0.585 nan 8.270 nan 0.000 0.453 108 L N 4.517 125.547 121.223 -0.322 0.000 2.292 108 L HA 0.158 4.499 4.340 0.001 0.000 0.284 108 L C 1.966 178.770 176.870 -0.111 0.000 1.065 108 L CA -0.666 54.091 54.840 -0.138 0.000 0.806 108 L CB 1.251 43.261 42.059 -0.082 0.000 1.175 108 L HN 0.705 nan 8.230 nan 0.000 0.431 109 H N 2.093 121.098 119.070 -0.108 0.000 2.272 109 H HA -0.150 4.406 4.556 0.001 0.000 0.289 109 H C 0.203 175.479 175.328 -0.088 0.000 1.100 109 H CA 1.718 57.714 56.048 -0.087 0.000 1.209 109 H CB 0.595 30.327 29.762 -0.050 0.000 1.348 109 H HN 0.526 nan 8.280 nan 0.000 0.481 110 Q N 0.389 120.260 119.800 0.118 0.000 2.394 110 Q HA 0.335 4.676 4.340 0.001 0.000 0.273 110 Q C -2.347 173.654 176.000 0.003 0.000 1.089 110 Q CA -2.088 53.746 55.803 0.053 0.000 0.812 110 Q CB 2.458 31.236 28.738 0.067 0.000 1.353 110 Q HN 0.294 nan 8.270 nan 0.000 0.438 111 P HA 0.041 nan 4.420 nan 0.000 0.272 111 P C -0.005 177.304 177.300 0.015 0.000 1.223 111 P CA -0.189 62.905 63.100 -0.010 0.000 0.784 111 P CB 0.658 32.355 31.700 -0.005 0.000 0.923 112 V N 0.491 120.422 119.914 0.028 0.000 3.083 112 V HA 0.316 4.436 4.120 0.001 0.000 0.306 112 V C 0.179 176.301 176.094 0.045 0.000 1.077 112 V CA -0.590 61.735 62.300 0.042 0.000 1.073 112 V CB 0.798 32.657 31.823 0.059 0.000 1.081 112 V HN 0.260 nan 8.190 nan 0.000 0.474 113 V N 4.004 123.947 119.914 0.047 0.000 2.294 113 V HA 0.325 4.445 4.120 0.001 0.000 0.272 113 V C 0.301 176.428 176.094 0.056 0.000 1.027 113 V CA -0.524 61.804 62.300 0.047 0.000 0.823 113 V CB 0.431 32.278 31.823 0.041 0.000 1.030 113 V HN 0.749 nan 8.190 nan 0.000 0.457 114 L N 5.312 126.570 121.223 0.060 0.000 2.559 114 L HA 0.290 4.630 4.340 0.001 0.000 0.282 114 L C 0.788 177.691 176.870 0.055 0.000 1.232 114 L CA 0.808 55.687 54.840 0.065 0.000 0.885 114 L CB 0.045 42.145 42.059 0.070 0.000 1.131 114 L HN 0.873 nan 8.230 nan 0.000 0.498 115 T N -2.742 111.843 114.554 0.052 0.000 2.762 115 T HA 0.188 4.538 4.350 0.001 0.000 0.301 115 T C 0.380 175.081 174.700 0.001 0.000 1.299 115 T CA -0.807 61.321 62.100 0.046 0.000 1.005 115 T CB 1.488 70.404 68.868 0.081 0.000 1.377 115 T HN 0.418 nan 8.240 nan 0.000 0.504 116 D N -0.004 120.370 120.400 -0.043 0.000 2.254 116 D HA -0.106 4.534 4.640 0.001 0.000 0.201 116 D C 1.164 177.186 176.300 -0.463 0.000 0.998 116 D CA 1.800 55.655 54.000 -0.242 0.000 0.885 116 D CB -0.161 40.444 40.800 -0.326 0.000 0.915 116 D HN 0.727 nan 8.370 nan 0.000 0.460 117 H N -2.291 116.756 119.070 -0.039 0.000 2.755 117 H HA 0.324 4.880 4.556 0.001 0.000 0.273 117 H C -0.452 174.841 175.328 -0.059 0.000 1.055 117 H CA -0.144 55.864 56.048 -0.067 0.000 1.191 117 H CB 0.990 30.717 29.762 -0.058 0.000 1.536 117 H HN -0.158 nan 8.280 nan 0.000 0.529 118 V N 1.526 121.466 119.914 0.044 0.000 2.380 118 V HA 0.394 4.515 4.120 0.001 0.000 0.286 118 V C -0.707 175.425 176.094 0.062 0.000 1.015 118 V CA -0.738 61.595 62.300 0.054 0.000 0.834 118 V CB 1.883 33.754 31.823 0.080 0.000 1.009 118 V HN -0.101 nan 8.190 nan 0.000 0.428 119 V N 7.031 126.993 119.914 0.081 0.000 2.733 119 V HA 0.516 4.637 4.120 0.001 0.000 0.306 119 V C -2.253 174.079 176.094 0.395 0.000 1.084 119 V CA -1.725 60.690 62.300 0.192 0.000 0.905 119 V CB 3.459 35.390 31.823 0.179 0.000 1.010 119 V HN 0.636 nan 8.190 nan 0.000 0.424 120 P HA 0.151 nan 4.420 nan 0.000 0.271 120 P C -0.969 176.526 177.300 0.325 0.000 1.238 120 P CA -0.226 63.056 63.100 0.303 0.000 0.794 120 P CB 1.031 32.842 31.700 0.185 0.000 0.959 121 L N 1.563 122.820 121.223 0.057 0.000 2.343 121 L HA 0.351 4.692 4.340 0.001 0.000 0.278 121 L C -0.660 176.048 176.870 -0.271 0.000 0.996 121 L CA -0.657 53.927 54.840 -0.427 0.000 0.831 121 L CB 0.580 42.099 42.059 -0.900 0.000 1.232 121 L HN 0.358 nan 8.230 nan 0.000 0.413 122 C N 5.381 124.495 119.300 -0.309 0.000 2.067 122 C HA -0.008 4.453 4.460 0.001 0.000 0.408 122 C C 0.606 175.532 174.990 -0.107 0.000 1.539 122 C CA 0.093 58.940 59.018 -0.285 0.000 1.434 122 C CB -1.838 25.474 27.740 -0.714 0.000 2.621 122 C HN 0.723 nan 8.230 nan 0.000 0.610 123 L N 9.072 130.302 121.223 0.012 0.000 2.289 123 L HA 0.653 4.994 4.340 0.001 0.000 0.285 123 L C -1.485 175.500 176.870 0.192 0.000 1.049 123 L CA -0.705 54.203 54.840 0.114 0.000 0.804 123 L CB 1.084 43.196 42.059 0.088 0.000 1.195 123 L HN 0.479 nan 8.230 nan 0.000 0.428 124 P HA 0.347 nan 4.420 nan 0.000 0.314 124 P C -1.295 176.136 177.300 0.219 0.000 1.306 124 P CA -0.628 62.688 63.100 0.360 0.000 0.782 124 P CB 0.827 32.862 31.700 0.559 0.000 1.337 125 E N -0.518 119.814 120.200 0.221 0.000 2.266 125 E HA 0.213 4.564 4.350 0.001 0.000 0.277 125 E C 1.045 177.711 176.600 0.110 0.000 1.018 125 E CA -0.509 55.970 56.400 0.132 0.000 0.840 125 E CB 0.820 30.577 29.700 0.094 0.000 1.082 125 E HN 0.247 nan 8.360 nan 0.000 0.395 126 R N 1.365 121.908 120.500 0.071 0.000 2.417 126 R HA -0.167 4.174 4.340 0.001 0.000 0.220 126 R C 1.552 177.855 176.300 0.005 0.000 1.128 126 R CA 1.805 57.927 56.100 0.037 0.000 1.048 126 R CB -0.121 30.200 30.300 0.035 0.000 0.835 126 R HN 0.676 nan 8.270 nan 0.000 0.483 127 T N -2.885 111.683 114.554 0.024 0.000 3.156 127 T HA -0.005 4.346 4.350 0.001 0.000 0.236 127 T C 0.653 175.348 174.700 -0.007 0.000 0.978 127 T CA -0.480 61.622 62.100 0.003 0.000 1.240 127 T CB -0.384 68.498 68.868 0.022 0.000 0.951 127 T HN 0.067 nan 8.240 nan 0.000 0.420 128 F N 4.337 124.212 119.950 -0.125 0.000 2.642 128 F HA 0.387 4.915 4.527 0.002 0.000 0.371 128 F C -0.168 175.481 175.800 -0.253 0.000 1.120 128 F CA 0.100 57.979 58.000 -0.202 0.000 1.331 128 F CB -0.131 38.746 39.000 -0.206 0.000 1.044 128 F HN 0.397 nan 8.300 nan 0.000 0.594 135 F N 1.883 121.835 119.950 0.003 0.000 2.427 135 F HA 0.529 5.056 4.527 0.001 0.000 0.346 135 F C 0.092 175.918 175.800 0.044 0.000 1.120 135 F CA -0.243 57.766 58.000 0.015 0.000 1.033 135 F CB 2.085 41.109 39.000 0.040 0.000 1.126 135 F HN -0.144 nan 8.300 nan 0.000 0.462 136 S N 3.196 118.999 115.700 0.171 0.000 2.627 136 S HA 0.713 5.184 4.470 0.001 0.000 0.283 136 S C -1.082 173.504 174.600 -0.024 0.000 1.127 136 S CA -0.946 57.293 58.200 0.066 0.000 0.863 136 S CB 1.926 65.022 63.200 -0.173 0.000 1.121 136 S HN 0.356 nan 8.310 nan 0.000 0.479 137 L N 2.029 123.260 121.223 0.013 0.000 2.317 137 L HA 0.719 5.060 4.340 0.001 0.000 0.281 137 L C -0.437 176.397 176.870 -0.060 0.000 1.024 137 L CA -0.994 53.836 54.840 -0.016 0.000 0.810 137 L CB 1.367 43.423 42.059 -0.006 0.000 1.240 137 L HN 0.522 nan 8.230 nan 0.000 0.427 138 V N -0.122 119.785 119.914 -0.011 0.000 2.881 138 V HA 0.915 5.036 4.120 0.001 0.000 0.316 138 V C -0.080 176.040 176.094 0.042 0.000 1.070 138 V CA -0.528 61.820 62.300 0.080 0.000 0.976 138 V CB 1.671 33.598 31.823 0.174 0.000 1.038 138 V HN 0.888 nan 8.190 nan 0.000 0.446 139 S N 0.047 115.769 115.700 0.037 0.000 2.547 139 S HA 1.007 5.478 4.470 0.001 0.000 0.270 139 S C -0.180 174.343 174.600 -0.129 0.000 1.150 139 S CA -0.187 57.967 58.200 -0.078 0.000 0.850 139 S CB 1.412 64.550 63.200 -0.103 0.000 1.118 139 S HN 2.189 nan 8.310 nan 0.000 0.461 140 G N -0.109 108.507 108.800 -0.307 0.000 2.324 140 G HA2 0.361 4.322 3.960 0.001 0.000 0.293 140 G HA3 0.361 4.322 3.960 0.001 0.000 0.293 140 G C -1.365 173.278 174.900 -0.429 0.000 1.297 140 G CA -0.750 44.144 45.100 -0.343 0.000 0.853 140 G HN 0.619 nan 8.290 nan 0.000 0.535 141 W N 1.051 122.348 121.300 -0.004 0.000 3.127 141 W HA 0.372 5.033 4.660 0.001 0.000 0.344 141 W C 1.562 178.073 176.519 -0.015 0.000 1.151 141 W CA 0.667 57.999 57.345 -0.021 0.000 1.765 141 W CB 0.200 29.640 29.460 -0.033 0.000 1.085 141 W HN 1.516 nan 8.180 nan 0.000 0.596 142 G N 1.974 110.863 108.800 0.147 0.000 2.622 142 G HA2 -0.348 3.613 3.960 0.001 0.000 0.307 142 G HA3 -0.348 3.613 3.960 0.001 0.000 0.307 142 G C -0.113 174.847 174.900 0.100 0.000 1.226 142 G CA 0.243 45.401 45.100 0.096 0.000 0.997 142 G HN 0.245 nan 8.290 nan 0.000 0.551 143 Q N 0.261 120.104 119.800 0.073 0.000 2.368 143 Q HA 0.625 4.965 4.340 0.001 0.000 0.256 143 Q C 1.170 177.199 176.000 0.049 0.000 0.980 143 Q CA -0.478 55.355 55.803 0.050 0.000 0.887 143 Q CB 1.440 30.196 28.738 0.031 0.000 1.221 143 Q HN 0.464 nan 8.270 nan 0.000 0.458 144 L N 2.664 123.909 121.223 0.037 0.000 2.622 144 L HA -0.100 4.241 4.340 0.001 0.000 0.233 144 L C 1.259 178.126 176.870 -0.005 0.000 1.156 144 L CA 0.591 55.440 54.840 0.013 0.000 0.866 144 L CB -0.060 41.976 42.059 -0.037 0.000 0.980 144 L HN 0.675 nan 8.230 nan 0.000 0.448 145 L N -1.212 120.010 121.223 -0.002 0.000 2.071 145 L HA -0.009 4.332 4.340 0.001 0.000 0.201 145 L C 0.393 177.263 176.870 0.001 0.000 1.076 145 L CA 0.095 54.931 54.840 -0.006 0.000 0.755 145 L CB -0.414 41.640 42.059 -0.007 0.000 0.915 145 L HN 0.117 nan 8.230 nan 0.000 0.445 146 D N 0.958 121.362 120.400 0.007 0.000 3.041 146 D HA -0.097 4.543 4.640 0.001 0.000 0.207 146 D C 0.366 176.671 176.300 0.007 0.000 1.077 146 D CA 0.855 54.861 54.000 0.009 0.000 0.782 146 D CB 0.337 41.147 40.800 0.016 0.000 1.169 146 D HN 0.016 nan 8.370 nan 0.000 0.517 150 A N 0.245 123.067 122.820 0.004 0.000 1.917 150 A HA 0.036 4.357 4.320 0.001 0.000 0.219 150 A C 2.304 179.891 177.584 0.004 0.000 1.182 150 A CA 3.084 55.123 52.037 0.003 0.000 0.633 150 A CB -0.717 18.284 19.000 0.002 0.000 0.819 150 A HN 1.779 nan 8.150 nan 0.000 0.448 151 T N -3.365 111.192 114.554 0.004 0.000 3.163 151 T HA 0.537 4.887 4.350 0.001 0.000 0.252 151 T C 1.443 176.152 174.700 0.015 0.000 1.056 151 T CA 0.746 62.848 62.100 0.003 0.000 0.947 151 T CB 0.195 69.060 68.868 -0.005 0.000 1.016 151 T HN 0.543 nan 8.240 nan 0.000 0.554 152 A N 1.503 124.336 122.820 0.021 0.000 2.032 152 A HA 0.062 4.382 4.320 0.001 0.000 0.221 152 A C 1.659 179.287 177.584 0.073 0.000 1.165 152 A CA 1.042 53.102 52.037 0.039 0.000 0.645 152 A CB -0.578 18.438 19.000 0.026 0.000 0.807 152 A HN 0.489 nan 8.150 nan 0.000 0.453 153 L N 0.096 121.352 121.223 0.054 0.000 2.783 153 L HA 0.277 4.618 4.340 0.001 0.000 0.236 153 L C -0.061 176.882 176.870 0.123 0.000 1.225 153 L CA 0.366 55.246 54.840 0.067 0.000 1.026 153 L CB -0.474 41.584 42.059 -0.002 0.000 1.314 153 L HN 0.332 nan 8.230 nan 0.000 0.489 154 E N -0.120 120.157 120.200 0.129 0.000 2.222 154 E HA 0.319 4.670 4.350 0.001 0.000 0.267 154 E C -0.927 175.604 176.600 -0.114 0.000 0.884 154 E CA -1.249 55.139 56.400 -0.021 0.000 0.764 154 E CB 2.765 32.367 29.700 -0.163 0.000 1.169 154 E HN -0.101 nan 8.360 nan 0.000 0.413 155 L N 3.669 124.696 121.223 -0.326 0.000 2.559 155 L HA 0.053 4.394 4.340 0.001 0.000 0.274 155 L C -0.798 175.776 176.870 -0.494 0.000 1.205 155 L CA 1.130 55.408 54.840 -0.937 0.000 0.907 155 L CB -0.035 41.589 42.059 -0.725 0.000 1.153 155 L HN 0.509 nan 8.230 nan 0.000 0.490 156 M N 6.092 125.421 119.600 -0.451 0.000 2.465 156 M HA 0.466 4.946 4.480 0.001 0.000 0.316 156 M C -0.964 175.223 176.300 -0.188 0.000 1.121 156 M CA -0.813 54.350 55.300 -0.229 0.000 0.934 156 M CB 1.934 34.448 32.600 -0.142 0.000 1.692 156 M HN 0.465 nan 8.290 nan 0.000 0.444 157 V N 3.707 123.551 119.914 -0.116 0.000 2.680 157 V HA 0.724 4.845 4.120 0.001 0.000 0.309 157 V C -1.760 174.320 176.094 -0.022 0.000 1.052 157 V CA -0.656 61.599 62.300 -0.076 0.000 0.908 157 V CB 2.436 34.208 31.823 -0.085 0.000 1.001 157 V HN 0.803 nan 8.190 nan 0.000 0.431 158 L N 4.812 126.044 121.223 0.015 0.000 2.303 158 L HA 0.631 4.972 4.340 0.001 0.000 0.266 158 L C -0.338 176.583 176.870 0.086 0.000 1.011 158 L CA -0.247 54.632 54.840 0.065 0.000 0.818 158 L CB 2.179 44.301 42.059 0.105 0.000 1.326 158 L HN 0.844 nan 8.230 nan 0.000 0.435 159 N N 1.484 120.270 118.700 0.143 0.000 2.442 159 N HA 0.651 5.392 4.740 0.001 0.000 0.274 159 N C -1.643 174.056 175.510 0.315 0.000 1.002 159 N CA -0.591 52.565 53.050 0.177 0.000 0.910 159 N CB 1.311 39.852 38.487 0.090 0.000 1.244 159 N HN 0.473 nan 8.380 nan 0.000 0.492 160 V N 1.718 121.783 119.914 0.252 0.000 2.876 160 V HA 0.776 4.897 4.120 0.001 0.000 0.312 160 V C -2.752 173.356 176.094 0.023 0.000 1.085 160 V CA -2.217 60.160 62.300 0.129 0.000 0.945 160 V CB 1.869 33.704 31.823 0.020 0.000 1.017 160 V HN 0.496 nan 8.190 nan 0.000 0.428 161 P HA 0.468 nan 4.420 nan 0.000 0.287 161 P C -1.072 176.017 177.300 -0.351 0.000 1.270 161 P CA -0.610 62.047 63.100 -0.738 0.000 0.844 161 P CB 1.860 32.924 31.700 -1.060 0.000 1.068 162 R N 1.596 121.927 120.500 -0.282 0.000 2.573 162 R HA 0.631 4.972 4.340 0.001 0.000 0.272 162 R C -1.120 175.060 176.300 -0.200 0.000 1.009 162 R CA -0.771 55.252 56.100 -0.129 0.000 1.059 162 R CB 0.513 30.751 30.300 -0.103 0.000 1.112 162 R HN 0.358 nan 8.270 nan 0.000 0.517 163 L N 2.717 123.841 121.223 -0.166 0.000 2.381 163 L HA 0.432 4.773 4.340 0.001 0.000 0.268 163 L C -0.375 176.404 176.870 -0.152 0.000 0.997 163 L CA -0.549 54.154 54.840 -0.228 0.000 0.818 163 L CB 2.160 43.963 42.059 -0.426 0.000 1.310 163 L HN 0.621 nan 8.230 nan 0.000 0.416 164 M N 2.115 121.628 119.600 -0.145 0.000 2.227 164 M HA 0.084 4.565 4.480 0.001 0.000 0.349 164 M C 1.344 177.588 176.300 -0.094 0.000 1.443 164 M CA 0.024 55.258 55.300 -0.110 0.000 1.110 164 M CB 0.403 32.943 32.600 -0.099 0.000 1.773 164 M HN 0.683 nan 8.290 nan 0.000 0.463 165 T N 1.544 116.061 114.554 -0.061 0.000 2.814 165 T HA -0.273 4.078 4.350 0.001 0.000 0.264 165 T C 1.602 176.279 174.700 -0.040 0.000 1.050 165 T CA 2.083 64.159 62.100 -0.041 0.000 1.147 165 T CB -0.159 68.702 68.868 -0.011 0.000 0.833 165 T HN 0.711 nan 8.240 nan 0.000 0.498 166 Q N 0.194 119.969 119.800 -0.042 0.000 2.020 166 Q HA -0.130 4.211 4.340 0.001 0.000 0.198 166 Q C 1.826 177.811 176.000 -0.025 0.000 0.974 166 Q CA 1.448 57.236 55.803 -0.025 0.000 0.829 166 Q CB -0.051 28.671 28.738 -0.026 0.000 0.894 166 Q HN 0.364 nan 8.270 nan 0.000 0.433 167 D N -0.152 120.219 120.400 -0.048 0.000 2.265 167 D HA -0.150 4.490 4.640 0.001 0.000 0.208 167 D C 1.748 178.019 176.300 -0.048 0.000 0.977 167 D CA 0.718 54.693 54.000 -0.043 0.000 0.871 167 D CB -0.289 40.469 40.800 -0.070 0.000 0.925 167 D HN 0.293 nan 8.370 nan 0.000 0.485 168 c N 0.030 118.572 118.600 -0.096 0.000 2.485 168 c HA 0.168 4.739 4.570 0.001 0.000 0.278 168 c C 1.013 175.136 174.090 0.054 0.000 1.356 168 c CA -0.377 55.887 56.329 -0.108 0.000 1.747 168 c CB -0.950 41.435 42.510 -0.208 0.000 2.001 168 c HN 0.079 nan 8.230 nan 0.000 0.501 169 L N 3.601 124.848 121.223 0.039 0.000 2.416 169 L HA 0.325 4.665 4.340 0.001 0.000 0.272 169 L C -1.018 175.899 176.870 0.080 0.000 1.161 169 L CA -1.074 53.808 54.840 0.070 0.000 0.845 169 L CB -0.491 41.597 42.059 0.048 0.000 1.119 169 L HN 0.389 nan 8.230 nan 0.000 0.464 176 I N 1.788 122.442 120.570 0.141 0.000 2.719 176 I HA 0.064 4.235 4.170 0.001 0.000 0.275 176 I C 0.598 176.778 176.117 0.105 0.000 1.228 176 I CA -0.162 61.232 61.300 0.156 0.000 1.035 176 I CB 1.083 39.152 38.000 0.114 0.000 1.286 176 I HN 0.678 nan 8.210 nan 0.000 0.531 177 T N 1.041 115.668 114.554 0.123 0.000 2.734 177 T HA 0.063 4.413 4.350 0.001 0.000 0.314 177 T C 1.507 176.211 174.700 0.006 0.000 1.057 177 T CA -0.119 62.033 62.100 0.086 0.000 1.047 177 T CB 0.989 69.967 68.868 0.183 0.000 0.991 177 T HN 0.624 nan 8.240 nan 0.000 0.540 178 E N 0.625 120.727 120.200 -0.162 0.000 2.333 178 E HA -0.188 4.162 4.350 0.001 0.000 0.198 178 E C 0.693 177.059 176.600 -0.391 0.000 1.007 178 E CA 1.288 57.490 56.400 -0.329 0.000 0.845 178 E CB -0.583 28.805 29.700 -0.520 0.000 0.766 178 E HN 0.909 nan 8.360 nan 0.000 0.507 179 Y N 0.991 121.318 120.300 0.045 0.000 2.495 179 Y HA 0.311 4.862 4.550 0.001 0.000 0.293 179 Y C 1.060 177.071 175.900 0.185 0.000 1.186 179 Y CA 0.052 58.215 58.100 0.103 0.000 1.266 179 Y CB -0.210 38.272 38.460 0.038 0.000 1.101 179 Y HN -0.020 nan 8.280 nan 0.000 0.517 180 M N -0.433 119.299 119.600 0.221 0.000 2.755 180 M HA 0.587 5.067 4.480 0.001 0.000 0.273 180 M C -1.494 174.953 176.300 0.246 0.000 1.278 180 M CA -1.124 54.304 55.300 0.214 0.000 0.819 180 M CB 3.064 35.765 32.600 0.168 0.000 1.694 180 M HN -0.039 nan 8.290 nan 0.000 0.460 181 F N -1.367 118.582 119.950 -0.000 0.000 2.688 181 F HA 0.767 5.295 4.527 0.001 0.000 0.308 181 F C -1.690 174.073 175.800 -0.061 0.000 1.117 181 F CA -1.135 56.827 58.000 -0.064 0.000 0.976 181 F CB 0.677 39.612 39.000 -0.107 0.000 1.291 181 F HN 0.655 nan 8.300 nan 0.000 0.439 182 c N 2.322 120.913 118.600 -0.014 0.000 2.382 182 c HA 0.950 5.521 4.570 0.001 0.000 0.363 182 c C 0.205 174.247 174.090 -0.079 0.000 1.213 182 c CA 0.264 56.503 56.329 -0.149 0.000 2.363 182 c CB 0.682 43.011 42.510 -0.303 0.000 2.397 182 c HN 1.173 nan 8.230 nan 0.000 0.573 183 A N 1.581 124.378 122.820 -0.040 0.000 2.522 183 A HA 0.533 4.854 4.320 0.001 0.000 0.290 183 A C -1.506 176.191 177.584 0.189 0.000 1.047 183 A CA -0.432 51.600 52.037 -0.008 0.000 0.935 183 A CB -0.061 18.892 19.000 -0.078 0.000 1.451 183 A HN 0.757 nan 8.150 nan 0.000 0.398 184 Y N 2.009 122.468 120.300 0.266 0.000 2.350 184 Y HA 0.317 4.868 4.550 0.001 0.000 0.340 184 Y C 1.844 177.613 175.900 -0.218 0.000 1.006 184 Y CA 0.533 58.712 58.100 0.131 0.000 1.166 184 Y CB 1.764 40.284 38.460 0.100 0.000 1.168 184 Y HN 0.870 nan 8.280 nan 0.000 0.502 185 S N 0.135 115.593 115.700 -0.404 0.000 2.442 185 S HA -0.233 4.237 4.470 0.001 0.000 0.236 185 S C 1.285 175.713 174.600 -0.285 0.000 1.007 185 S CA 1.484 59.242 58.200 -0.737 0.000 0.965 185 S CB -0.388 62.392 63.200 -0.701 0.000 0.773 185 S HN 0.859 nan 8.310 nan 0.000 0.504 186 D N 1.070 121.406 120.400 -0.108 0.000 2.392 186 D HA 0.206 4.847 4.640 0.001 0.000 0.228 186 D C 1.087 177.354 176.300 -0.056 0.000 1.003 186 D CA 0.583 54.544 54.000 -0.065 0.000 0.917 186 D CB -1.049 39.736 40.800 -0.024 0.000 0.890 186 D HN 0.716 nan 8.370 nan 0.000 0.532 187 G N 0.975 109.745 108.800 -0.051 0.000 2.689 187 G HA2 -0.279 3.681 3.960 0.001 0.000 0.273 187 G HA3 -0.279 3.681 3.960 0.001 0.000 0.273 187 G C -0.348 174.542 174.900 -0.017 0.000 1.062 187 G CA -0.261 44.824 45.100 -0.026 0.000 1.279 187 G HN 0.487 nan 8.290 nan 0.000 0.547 188 K N 0.800 121.218 120.400 0.031 0.000 2.561 188 K HA 0.366 4.687 4.320 0.001 0.000 0.280 188 K C 0.164 176.878 176.600 0.189 0.000 0.975 188 K CA 0.586 56.936 56.287 0.106 0.000 1.024 188 K CB 0.586 33.164 32.500 0.130 0.000 0.883 188 K HN 0.519 nan 8.250 nan 0.000 0.496 189 D N -0.128 120.363 120.400 0.152 0.000 2.742 189 D HA 0.097 4.738 4.640 0.001 0.000 0.262 189 D C -1.131 175.243 176.300 0.124 0.000 1.240 189 D CA -0.376 53.721 54.000 0.162 0.000 0.752 189 D CB 1.141 42.013 40.800 0.120 0.000 1.290 189 D HN 0.455 nan 8.370 nan 0.000 0.420 190 S N -0.121 115.656 115.700 0.128 0.000 2.634 190 S HA 0.713 5.184 4.470 0.001 0.000 0.261 190 S C -0.034 174.584 174.600 0.031 0.000 1.271 190 S CA -0.553 57.695 58.200 0.079 0.000 0.985 190 S CB 1.345 64.579 63.200 0.056 0.000 0.968 190 S HN 0.772 nan 8.310 nan 0.000 0.568 191 c N -0.084 118.531 118.600 0.025 0.000 3.275 191 c HA 0.402 4.972 4.570 0.001 0.000 0.340 191 c C -1.369 172.743 174.090 0.037 0.000 1.366 191 c CA -0.969 55.375 56.329 0.026 0.000 1.227 191 c CB 0.718 43.248 42.510 0.032 0.000 1.512 191 c HN 1.017 nan 8.230 nan 0.000 0.461 192 K N 1.744 122.169 120.400 0.041 0.000 2.510 192 K HA 0.221 4.542 4.320 0.001 0.000 0.272 192 K C 1.115 177.744 176.600 0.048 0.000 1.025 192 K CA 1.549 57.865 56.287 0.048 0.000 1.134 192 K CB -0.512 32.012 32.500 0.039 0.000 0.827 192 K HN 1.675 nan 8.250 nan 0.000 0.485 193 G N 2.834 111.662 108.800 0.046 0.000 2.175 193 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 193 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 193 G C 0.340 175.287 174.900 0.078 0.000 0.982 193 G CA 0.280 45.411 45.100 0.051 0.000 0.641 193 G HN 0.669 nan 8.290 nan 0.000 0.527 194 D N 0.501 120.940 120.400 0.064 0.000 2.388 194 D HA 0.214 4.855 4.640 0.001 0.000 0.208 194 D C 1.471 177.806 176.300 0.059 0.000 1.035 194 D CA 0.679 54.720 54.000 0.069 0.000 0.875 194 D CB 0.082 40.914 40.800 0.054 0.000 0.984 194 D HN 0.322 nan 8.370 nan 0.000 0.508 195 S N -0.291 115.433 115.700 0.041 0.000 2.593 195 S HA 0.199 4.670 4.470 0.001 0.000 0.303 195 S C 1.608 176.217 174.600 0.015 0.000 1.267 195 S CA 1.125 59.342 58.200 0.027 0.000 1.047 195 S CB 0.487 63.655 63.200 -0.053 0.000 0.777 195 S HN 0.511 nan 8.310 nan 0.000 0.498 196 G N 2.129 110.957 108.800 0.046 0.000 2.304 196 G HA2 -0.233 3.728 3.960 0.001 0.000 0.252 196 G HA3 -0.233 3.728 3.960 0.001 0.000 0.252 196 G C 0.508 175.488 174.900 0.133 0.000 1.014 196 G CA 0.233 45.380 45.100 0.080 0.000 0.619 196 G HN 1.251 nan 8.290 nan 0.000 0.525 197 G N 1.469 110.348 108.800 0.132 0.000 2.630 197 G HA2 0.448 4.409 3.960 0.001 0.000 0.236 197 G HA3 0.448 4.409 3.960 0.001 0.000 0.236 197 G C -1.605 173.419 174.900 0.208 0.000 1.248 197 G CA 0.281 45.476 45.100 0.158 0.000 0.844 197 G HN 0.468 nan 8.290 nan 0.000 0.588 198 P HA 0.118 nan 4.420 nan 0.000 0.284 198 P C -0.737 176.731 177.300 0.280 0.000 1.253 198 P CA -0.310 62.940 63.100 0.251 0.000 0.800 198 P CB 1.262 33.108 31.700 0.244 0.000 0.961 199 H N 3.095 122.291 119.070 0.210 0.000 2.556 199 H HA 0.451 5.008 4.556 0.001 0.000 0.240 199 H C -0.856 174.586 175.328 0.189 0.000 1.543 199 H CA -0.570 55.587 56.048 0.181 0.000 1.287 199 H CB -0.264 29.608 29.762 0.183 0.000 1.529 199 H HN 0.374 nan 8.280 nan 0.000 0.553 200 A N 3.708 126.645 122.820 0.196 0.000 2.409 200 A HA 0.384 4.705 4.320 0.001 0.000 0.262 200 A C 0.162 178.037 177.584 0.485 0.000 1.113 200 A CA -0.190 52.013 52.037 0.276 0.000 0.790 200 A CB 0.234 19.332 19.000 0.164 0.000 1.046 200 A HN 0.623 nan 8.150 nan 0.000 0.496 201 T N 1.942 116.822 114.554 0.544 0.000 2.859 201 T HA 0.462 4.813 4.350 0.001 0.000 0.281 201 T C -0.580 174.344 174.700 0.375 0.000 1.005 201 T CA -0.007 62.367 62.100 0.456 0.000 1.025 201 T CB 0.717 69.723 68.868 0.230 0.000 0.977 201 T HN 0.753 nan 8.240 nan 0.000 0.458 202 H N 1.523 120.466 119.070 -0.211 0.000 2.457 202 H HA 0.592 5.149 4.556 0.001 0.000 0.335 202 H C -1.656 173.553 175.328 -0.200 0.000 1.115 202 H CA -0.591 54.988 56.048 -0.782 0.000 1.219 202 H CB 0.741 29.482 29.762 -1.702 0.000 1.471 202 H HN 0.652 nan 8.280 nan 0.000 0.491 203 Y N 4.458 124.349 120.300 -0.681 0.000 2.390 203 Y HA 0.236 4.786 4.550 0.001 0.000 0.324 203 Y C -0.143 175.567 175.900 -0.317 0.000 1.151 203 Y CA -0.942 56.940 58.100 -0.363 0.000 1.053 203 Y CB 0.881 39.195 38.460 -0.244 0.000 1.277 203 Y HN 0.881 nan 8.280 nan 0.000 0.432 204 R N 3.961 124.023 120.500 -0.732 0.000 3.847 204 R HA -0.252 4.088 4.340 0.001 0.000 0.304 204 R C 0.869 177.045 176.300 -0.207 0.000 1.203 204 R CA 1.623 57.470 56.100 -0.422 0.000 0.835 204 R CB -1.663 28.472 30.300 -0.275 0.000 1.253 204 R HN 1.686 nan 8.270 nan 0.000 0.516 205 G N -2.157 106.424 108.800 -0.364 0.000 2.201 205 G HA2 -0.239 3.721 3.960 0.001 0.000 0.212 205 G HA3 -0.239 3.721 3.960 0.001 0.000 0.212 205 G C 0.129 174.920 174.900 -0.182 0.000 0.994 205 G CA 0.230 45.233 45.100 -0.161 0.000 0.644 205 G HN 0.339 nan 8.290 nan 0.000 0.508 206 T N -0.003 114.366 114.554 -0.308 0.000 2.900 206 T HA 0.561 4.912 4.350 0.001 0.000 0.295 206 T C -0.822 173.781 174.700 -0.162 0.000 1.044 206 T CA -0.458 61.566 62.100 -0.127 0.000 0.995 206 T CB 1.617 70.413 68.868 -0.121 0.000 1.072 206 T HN 0.298 nan 8.240 nan 0.000 0.473 207 W N 1.596 122.887 121.300 -0.015 0.000 2.381 207 W HA 0.631 5.291 4.660 0.001 0.000 0.329 207 W C -0.609 175.768 176.519 -0.235 0.000 1.157 207 W CA -0.206 57.157 57.345 0.031 0.000 1.240 207 W CB 0.620 30.040 29.460 -0.067 0.000 1.199 207 W HN 0.568 nan 8.180 nan 0.000 0.579 208 Y N 1.075 121.467 120.300 0.153 0.000 2.669 208 Y HA 0.562 5.113 4.550 0.001 0.000 0.335 208 Y C -0.695 175.246 175.900 0.068 0.000 1.116 208 Y CA -1.758 56.386 58.100 0.074 0.000 1.081 208 Y CB 1.141 39.684 38.460 0.138 0.000 1.297 208 Y HN 0.233 nan 8.280 nan 0.000 0.484 209 L N 0.770 122.120 121.223 0.211 0.000 2.305 209 L HA 0.592 4.933 4.340 0.001 0.000 0.284 209 L C 0.245 177.236 176.870 0.203 0.000 1.013 209 L CA -0.015 54.933 54.840 0.179 0.000 0.819 209 L CB 1.499 43.626 42.059 0.114 0.000 1.227 209 L HN 0.875 nan 8.230 nan 0.000 0.417 210 T N 0.602 115.301 114.554 0.241 0.000 3.038 210 T HA 0.456 4.806 4.350 0.001 0.000 0.244 210 T C 0.713 175.543 174.700 0.216 0.000 1.016 210 T CA 0.330 62.523 62.100 0.154 0.000 1.098 210 T CB 0.270 69.163 68.868 0.041 0.000 0.954 210 T HN 0.679 nan 8.240 nan 0.000 0.469 211 G N 0.263 109.231 108.800 0.279 0.000 2.658 211 G HA2 0.735 4.695 3.960 0.001 0.000 0.292 211 G HA3 0.735 4.695 3.960 0.001 0.000 0.292 211 G C -1.790 173.307 174.900 0.329 0.000 1.320 211 G CA -1.003 44.272 45.100 0.292 0.000 0.933 211 G HN 0.364 nan 8.290 nan 0.000 0.476 212 I N 0.573 121.309 120.570 0.277 0.000 2.512 212 I HA 0.191 4.362 4.170 0.001 0.000 0.287 212 I C -0.074 176.138 176.117 0.159 0.000 1.069 212 I CA -0.864 60.570 61.300 0.223 0.000 1.056 212 I CB 2.462 40.548 38.000 0.144 0.000 1.229 212 I HN 0.195 nan 8.210 nan 0.000 0.429 213 V N 5.355 125.355 119.914 0.143 0.000 2.555 213 V HA -0.101 4.020 4.120 0.001 0.000 0.299 213 V C 0.984 177.026 176.094 -0.087 0.000 1.012 213 V CA 0.970 63.197 62.300 -0.122 0.000 1.180 213 V CB 0.565 32.379 31.823 -0.016 0.000 0.887 213 V HN 0.965 nan 8.190 nan 0.000 0.476 214 S N 5.333 120.907 115.700 -0.210 0.000 2.877 214 S HA 0.312 4.782 4.470 0.001 0.000 0.230 214 S C 0.231 174.909 174.600 0.130 0.000 0.999 214 S CA 0.389 58.629 58.200 0.067 0.000 0.866 214 S CB 0.433 63.725 63.200 0.152 0.000 0.819 214 S HN 0.917 nan 8.310 nan 0.000 0.607 215 W N -0.740 120.411 121.300 -0.248 0.000 2.727 215 W HA 0.577 5.237 4.660 0.001 0.000 0.445 215 W C -0.172 176.230 176.519 -0.194 0.000 1.002 215 W CA -0.296 56.915 57.345 -0.222 0.000 1.253 215 W CB 0.062 29.378 29.460 -0.239 0.000 1.435 215 W HN 0.594 nan 8.180 nan 0.000 0.623 216 G N -0.063 108.780 108.800 0.072 0.000 2.323 216 G HA2 0.392 4.353 3.960 0.001 0.000 0.291 216 G HA3 0.392 4.353 3.960 0.001 0.000 0.291 216 G C -1.896 173.059 174.900 0.091 0.000 1.278 216 G CA -0.837 44.105 45.100 -0.263 0.000 0.860 216 G HN 0.560 nan 8.290 nan 0.000 0.504 220 c N 2.745 121.359 118.600 0.024 0.000 3.630 220 c HA 0.533 5.104 4.570 0.001 0.000 0.553 220 c C 1.028 175.137 174.090 0.031 0.000 1.195 220 c CA 0.349 56.693 56.329 0.025 0.000 1.276 220 c CB -2.827 39.698 42.510 0.026 0.000 1.521 220 c HN 0.972 nan 8.230 nan 0.000 0.641 221 T N -3.818 110.763 114.554 0.045 0.000 3.289 221 T HA 0.341 4.692 4.350 0.001 0.000 0.370 221 T C -0.725 173.982 174.700 0.011 0.000 1.546 221 T CA -0.741 61.395 62.100 0.060 0.000 1.144 221 T CB 0.187 69.144 68.868 0.149 0.000 1.379 221 T HN -0.096 nan 8.240 nan 0.000 0.478 222 V N 2.188 122.080 119.914 -0.036 0.000 2.901 222 V HA 0.445 4.566 4.120 0.001 0.000 0.307 222 V C 2.009 177.979 176.094 -0.207 0.000 1.084 222 V CA 1.224 63.462 62.300 -0.102 0.000 1.184 222 V CB 0.169 31.944 31.823 -0.080 0.000 0.941 222 V HN 1.958 nan 8.190 nan 0.000 0.493 223 G N 2.157 110.807 108.800 -0.251 0.000 2.189 223 G HA2 -0.220 3.741 3.960 0.001 0.000 0.267 223 G HA3 -0.220 3.741 3.960 0.001 0.000 0.267 223 G C 0.098 174.731 174.900 -0.445 0.000 0.975 223 G CA 0.458 45.353 45.100 -0.340 0.000 0.644 223 G HN 0.824 nan 8.290 nan 0.000 0.537 224 H N -1.373 117.568 119.070 -0.214 0.000 2.747 224 H HA 0.765 5.321 4.556 0.001 0.000 0.371 224 H C -0.537 174.595 175.328 -0.327 0.000 1.161 224 H CA -1.180 54.761 56.048 -0.178 0.000 1.167 224 H CB 1.399 31.123 29.762 -0.065 0.000 1.732 224 H HN 0.050 nan 8.280 nan 0.000 0.544 225 F N -0.675 119.354 119.950 0.131 0.000 2.594 225 F HA 0.543 5.071 4.527 0.001 0.000 0.335 225 F C 1.045 176.790 175.800 -0.090 0.000 1.058 225 F CA -0.706 57.310 58.000 0.026 0.000 0.981 225 F CB 1.562 40.563 39.000 0.003 0.000 1.289 225 F HN 0.541 nan 8.300 nan 0.000 0.490 226 G N 0.830 109.739 108.800 0.181 0.000 2.335 226 G HA2 0.553 4.513 3.960 0.001 0.000 0.316 226 G HA3 0.553 4.513 3.960 0.001 0.000 0.316 226 G C -1.076 173.686 174.900 -0.230 0.000 1.129 226 G CA -0.533 44.521 45.100 -0.077 0.000 0.899 226 G HN 0.446 nan 8.290 nan 0.000 0.448 227 V N 1.466 120.960 119.914 -0.700 0.000 3.083 227 V HA 0.496 4.617 4.120 0.001 0.000 0.306 227 V C -0.652 174.948 176.094 -0.822 0.000 1.077 227 V CA -0.458 61.374 62.300 -0.780 0.000 1.073 227 V CB 0.780 31.745 31.823 -1.429 0.000 1.081 227 V HN 0.619 nan 8.190 nan 0.000 0.474 228 Y N -0.502 119.399 120.300 -0.665 0.000 2.399 228 Y HA 0.393 4.943 4.550 0.001 0.000 0.327 228 Y C 0.432 176.076 175.900 -0.428 0.000 1.111 228 Y CA -0.902 56.828 58.100 -0.616 0.000 1.047 228 Y CB 1.731 39.544 38.460 -1.077 0.000 1.259 228 Y HN 0.773 nan 8.280 nan 0.000 0.434 229 T N -0.173 114.378 114.554 -0.005 0.000 2.928 229 T HA 0.127 4.478 4.350 0.001 0.000 0.305 229 T C 0.183 175.062 174.700 0.298 0.000 1.035 229 T CA -0.682 61.505 62.100 0.145 0.000 1.145 229 T CB 0.716 69.634 68.868 0.084 0.000 0.963 229 T HN 0.655 nan 8.240 nan 0.000 0.545 230 R N 3.101 123.862 120.500 0.434 0.000 2.272 230 R HA 0.289 4.629 4.340 0.001 0.000 0.334 230 R C 1.049 177.623 176.300 0.457 0.000 1.117 230 R CA -0.370 56.002 56.100 0.452 0.000 0.966 230 R CB -0.086 30.403 30.300 0.315 0.000 1.049 230 R HN 0.678 nan 8.270 nan 0.000 0.477 231 V N 3.008 123.144 119.914 0.371 0.000 2.219 231 V HA -0.375 3.745 4.120 0.001 0.000 0.248 231 V C 2.375 178.665 176.094 0.325 0.000 1.053 231 V CA 2.473 64.991 62.300 0.365 0.000 1.009 231 V CB -0.637 31.336 31.823 0.250 0.000 0.636 231 V HN 1.016 nan 8.190 nan 0.000 0.445 232 S N -0.134 115.671 115.700 0.174 0.000 2.429 232 S HA -0.438 4.032 4.470 0.001 0.000 0.251 232 S C 1.874 176.529 174.600 0.091 0.000 1.104 232 S CA 2.484 60.741 58.200 0.095 0.000 1.130 232 S CB -0.666 62.532 63.200 -0.002 0.000 1.000 232 S HN 0.694 nan 8.310 nan 0.000 0.449 233 Q N -0.309 119.526 119.800 0.060 0.000 2.170 233 Q HA -0.051 4.290 4.340 0.001 0.000 0.203 233 Q C 1.856 177.748 176.000 -0.180 0.000 0.976 233 Q CA 1.555 57.300 55.803 -0.097 0.000 0.858 233 Q CB -0.496 28.133 28.738 -0.182 0.000 0.907 233 Q HN 0.903 nan 8.270 nan 0.000 0.433 234 Y N 0.040 120.504 120.300 0.274 0.000 2.510 234 Y HA 0.070 4.620 4.550 0.001 0.000 0.273 234 Y C 2.107 178.219 175.900 0.353 0.000 1.119 234 Y CA -0.277 58.007 58.100 0.305 0.000 1.286 234 Y CB -0.330 38.235 38.460 0.175 0.000 1.061 234 Y HN -0.040 nan 8.280 nan 0.000 0.542 235 I N 0.568 121.343 120.570 0.341 0.000 2.093 235 I HA -0.450 3.721 4.170 0.001 0.000 0.239 235 I C 2.201 178.455 176.117 0.229 0.000 1.026 235 I CA 1.999 63.449 61.300 0.248 0.000 1.295 235 I CB -0.566 37.533 38.000 0.166 0.000 1.007 235 I HN 0.277 nan 8.210 nan 0.000 0.401 236 E N -0.304 120.014 120.200 0.197 0.000 2.086 236 E HA -0.320 4.031 4.350 0.001 0.000 0.200 236 E C 1.954 178.692 176.600 0.229 0.000 1.012 236 E CA 2.229 58.725 56.400 0.160 0.000 0.812 236 E CB -0.428 29.341 29.700 0.115 0.000 0.743 236 E HN 0.664 nan 8.360 nan 0.000 0.453 237 W N 1.095 122.473 121.300 0.130 0.000 2.425 237 W HA -0.079 4.581 4.660 0.001 0.000 0.277 237 W C 1.740 178.308 176.519 0.082 0.000 1.231 237 W CA 0.880 58.324 57.345 0.164 0.000 1.248 237 W CB 0.011 29.712 29.460 0.401 0.000 1.117 237 W HN -0.032 nan 8.180 nan 0.000 0.568 238 L N -0.143 121.245 121.223 0.275 0.000 2.127 238 L HA -0.096 4.244 4.340 0.001 0.000 0.203 238 L C 2.586 179.320 176.870 -0.226 0.000 1.080 238 L CA 1.303 56.129 54.840 -0.024 0.000 0.768 238 L CB -0.770 41.366 42.059 0.128 0.000 0.924 238 L HN -0.083 nan 8.230 nan 0.000 0.444 239 Q N -0.460 119.276 119.800 -0.106 0.000 2.230 239 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 239 Q C 2.012 177.905 176.000 -0.179 0.000 0.963 239 Q CA 0.973 56.687 55.803 -0.148 0.000 0.866 239 Q CB 0.070 28.776 28.738 -0.054 0.000 0.931 239 Q HN 0.346 nan 8.270 nan 0.000 0.452 240 K N 1.082 121.387 120.400 -0.158 0.000 1.965 240 K HA -0.130 4.190 4.320 0.001 0.000 0.214 240 K C 1.769 178.215 176.600 -0.256 0.000 1.046 240 K CA 1.062 57.252 56.287 -0.163 0.000 0.944 240 K CB -0.143 32.276 32.500 -0.136 0.000 0.726 240 K HN 0.120 nan 8.250 nan 0.000 0.441 241 L N 0.888 121.864 121.223 -0.411 0.000 2.651 241 L HA -0.141 4.200 4.340 0.001 0.000 0.236 241 L C 2.183 178.735 176.870 -0.530 0.000 1.173 241 L CA 0.676 55.233 54.840 -0.472 0.000 0.843 241 L CB -0.124 41.517 42.059 -0.697 0.000 0.964 241 L HN 0.364 nan 8.230 nan 0.000 0.454 242 M N -1.653 117.601 119.600 -0.576 0.000 2.501 242 M HA 0.000 4.481 4.480 0.001 0.000 0.261 242 M C 1.723 177.975 176.300 -0.079 0.000 1.129 242 M CA 0.911 55.827 55.300 -0.639 0.000 1.126 242 M CB 0.248 32.400 32.600 -0.747 0.000 1.359 242 M HN 0.113 nan 8.290 nan 0.000 0.471 243 R N -0.387 120.053 120.500 -0.100 0.000 2.334 243 R HA 0.137 4.478 4.340 0.001 0.000 0.216 243 R C 0.812 177.108 176.300 -0.007 0.000 0.905 243 R CA -0.072 56.016 56.100 -0.020 0.000 1.064 243 R CB 0.265 30.541 30.300 -0.041 0.000 1.046 243 R HN 0.178 nan 8.270 nan 0.000 0.508 244 S N 2.393 118.080 115.700 -0.022 0.000 2.576 244 S HA -0.028 4.443 4.470 0.001 0.000 0.276 244 S C 0.368 174.986 174.600 0.030 0.000 1.339 244 S CA -0.780 57.412 58.200 -0.013 0.000 1.039 244 S CB 0.833 64.004 63.200 -0.049 0.000 0.902 244 S HN 0.224 nan 8.310 nan 0.000 0.516 245 E N 3.140 123.344 120.200 0.008 0.000 2.406 245 E HA 0.168 4.519 4.350 0.001 0.000 0.258 245 E C -2.552 174.055 176.600 0.010 0.000 1.043 245 E CA -1.758 54.647 56.400 0.008 0.000 0.929 245 E CB -0.734 28.963 29.700 -0.005 0.000 0.969 245 E HN 0.383 nan 8.360 nan 0.000 0.462 246 P HA -0.041 nan 4.420 nan 0.000 0.262 246 P C -0.279 177.006 177.300 -0.025 0.000 1.182 246 P CA 0.377 63.476 63.100 -0.003 0.000 0.761 246 P CB 0.362 32.039 31.700 -0.038 0.000 0.795 247 R N 5.195 125.677 120.500 -0.030 0.000 2.607 247 R HA 0.373 4.714 4.340 0.001 0.000 0.261 247 R C -1.265 175.000 176.300 -0.058 0.000 1.051 247 R CA -1.905 54.170 56.100 -0.042 0.000 1.110 247 R CB -1.003 29.272 30.300 -0.042 0.000 1.158 247 R HN 0.336 nan 8.270 nan 0.000 0.543 248 P HA -0.059 nan 4.420 nan 0.000 0.206 248 P C 0.589 177.842 177.300 -0.077 0.000 1.209 248 P CA 0.558 63.622 63.100 -0.061 0.000 0.923 248 P CB -0.391 31.279 31.700 -0.050 0.000 0.761 249 G N -0.046 108.698 108.800 -0.093 0.000 2.568 249 G HA2 0.090 4.051 3.960 0.001 0.000 0.231 249 G HA3 0.090 4.051 3.960 0.001 0.000 0.231 249 G C 1.268 176.065 174.900 -0.172 0.000 1.261 249 G CA -0.232 44.786 45.100 -0.136 0.000 0.855 249 G HN 0.074 nan 8.290 nan 0.000 0.576 250 V N 1.911 121.691 119.914 -0.224 0.000 2.244 250 V HA -0.062 4.059 4.120 0.001 0.000 0.244 250 V C 1.466 177.344 176.094 -0.360 0.000 1.042 250 V CA 1.175 63.344 62.300 -0.218 0.000 1.006 250 V CB -0.704 31.058 31.823 -0.102 0.000 0.641 250 V HN 0.540 nan 8.190 nan 0.000 0.446 251 L N 1.185 121.983 121.223 -0.709 0.000 2.349 251 L HA 0.528 4.869 4.340 0.001 0.000 0.275 251 L C -0.713 175.949 176.870 -0.347 0.000 1.115 251 L CA 0.037 54.468 54.840 -0.681 0.000 0.820 251 L CB 1.171 42.535 42.059 -1.159 0.000 1.135 251 L HN 0.242 nan 8.230 nan 0.000 0.445 252 L N 5.170 126.279 121.223 -0.190 0.000 2.482 252 L HA 0.521 4.862 4.340 0.001 0.000 0.269 252 L C -0.884 175.984 176.870 -0.004 0.000 0.967 252 L CA -0.390 54.393 54.840 -0.094 0.000 0.851 252 L CB 1.595 43.608 42.059 -0.077 0.000 1.242 252 L HN 0.629 nan 8.230 nan 0.000 0.404 253 R N 4.861 125.377 120.500 0.027 0.000 3.266 253 R HA 0.569 4.909 4.340 0.001 0.000 0.224 253 R C 0.313 176.697 176.300 0.141 0.000 1.525 253 R CA -0.114 56.048 56.100 0.103 0.000 1.364 253 R CB 0.141 30.495 30.300 0.089 0.000 1.276 253 R HN 0.789 nan 8.270 nan 0.000 0.660 254 A N 3.832 126.769 122.820 0.195 0.000 2.536 254 A HA 0.178 4.498 4.320 0.001 0.000 0.234 254 A C -1.961 175.825 177.584 0.337 0.000 1.076 254 A CA -0.767 51.400 52.037 0.218 0.000 0.769 254 A CB -0.184 18.910 19.000 0.156 0.000 1.020 254 A HN 0.317 nan 8.150 nan 0.000 0.508 255 P HA 0.513 nan 4.420 nan 0.000 0.286 255 P C -1.032 176.528 177.300 0.434 0.000 1.261 255 P CA -0.146 63.115 63.100 0.268 0.000 0.821 255 P CB 0.641 32.430 31.700 0.148 0.000 1.013 256 F N 2.699 122.706 119.950 0.095 0.000 2.540 256 F HA 0.560 5.087 4.527 0.001 0.000 0.317 256 F C -2.173 173.601 175.800 -0.043 0.000 1.104 256 F CA -2.418 55.568 58.000 -0.023 0.000 0.913 256 F CB 0.671 39.477 39.000 -0.324 0.000 1.170 256 F HN 0.263 nan 8.300 nan 0.000 0.450 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.435 63.100 -1.108 0.000 0.800 257 P CB 0.000 31.218 31.700 -0.804 0.000 0.726