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 2f9b_1_H 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 0.000 176.140 176.117 0.038 0.000 1.063 16 I CA 0.000 61.327 61.300 0.046 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 3.799 123.742 119.914 0.047 0.000 2.459 17 V HA 0.772 4.893 4.120 0.002 0.000 0.295 17 V C 1.008 177.111 176.094 0.016 0.000 1.029 17 V CA 0.389 62.706 62.300 0.028 0.000 0.874 17 V CB 1.268 33.111 31.823 0.034 0.000 0.985 17 V HN 1.173 nan 8.190 nan 0.000 0.438 18 G N 3.440 112.235 108.800 -0.009 0.000 2.176 18 G HA2 -0.160 3.801 3.960 0.002 0.000 0.253 18 G HA3 -0.160 3.801 3.960 0.002 0.000 0.253 18 G C 0.554 175.435 174.900 -0.031 0.000 0.979 18 G CA 0.106 45.183 45.100 -0.039 0.000 0.641 18 G HN 1.336 nan 8.290 nan 0.000 0.530 19 G N -0.574 108.221 108.800 -0.008 0.000 2.543 19 G HA2 0.629 4.590 3.960 0.002 0.000 0.290 19 G HA3 0.629 4.590 3.960 0.002 0.000 0.290 19 G C 0.090 174.978 174.900 -0.019 0.000 1.310 19 G CA -0.098 44.997 45.100 -0.008 0.000 1.025 19 G HN 0.500 nan 8.290 nan 0.000 0.502 20 K N -1.518 118.868 120.400 -0.023 0.000 2.331 20 K HA 0.579 4.900 4.320 0.002 0.000 0.238 20 K C -1.011 175.572 176.600 -0.027 0.000 1.058 20 K CA -0.892 55.381 56.287 -0.023 0.000 0.871 20 K CB 2.023 34.509 32.500 -0.024 0.000 1.292 20 K HN 0.196 nan 8.250 nan 0.000 0.470 21 V N 1.087 120.992 119.914 -0.015 0.000 2.546 21 V HA 0.047 4.168 4.120 0.002 0.000 0.284 21 V C -0.105 175.984 176.094 -0.008 0.000 1.050 21 V CA -0.759 61.541 62.300 -0.001 0.000 0.981 21 V CB 1.332 33.173 31.823 0.030 0.000 0.990 21 V HN 0.799 nan 8.190 nan 0.000 0.474 22 c N 8.440 127.031 118.600 -0.016 0.000 2.442 22 c HA 0.323 4.894 4.570 0.002 0.000 0.362 22 c C -2.014 172.031 174.090 -0.075 0.000 1.242 22 c CA -1.764 54.522 56.329 -0.072 0.000 1.741 22 c CB -0.298 42.130 42.510 -0.137 0.000 2.378 22 c HN 0.750 nan 8.230 nan 0.000 0.549 23 P HA -0.062 nan 4.420 nan 0.000 0.247 23 P C -0.160 176.992 177.300 -0.246 0.000 1.141 23 P CA 0.548 63.573 63.100 -0.126 0.000 0.858 23 P CB 0.013 31.656 31.700 -0.095 0.000 0.804 24 K N 3.508 123.640 120.400 -0.446 0.000 2.454 24 K HA -0.147 4.174 4.320 0.002 0.000 0.261 24 K C 1.265 177.718 176.600 -0.246 0.000 1.053 24 K CA 1.441 57.348 56.287 -0.633 0.000 1.159 24 K CB -0.817 31.357 32.500 -0.544 0.000 0.786 24 K HN 0.797 nan 8.250 nan 0.000 0.485 25 G N 3.483 112.166 108.800 -0.196 0.000 2.194 25 G HA2 -0.236 3.725 3.960 0.002 0.000 0.236 25 G HA3 -0.236 3.725 3.960 0.002 0.000 0.236 25 G C 0.382 175.104 174.900 -0.296 0.000 0.987 25 G CA 0.327 45.324 45.100 -0.173 0.000 0.635 25 G HN 0.747 nan 8.290 nan 0.000 0.520 26 E N -0.899 119.112 120.200 -0.314 0.000 2.476 26 E HA 0.300 4.651 4.350 0.002 0.000 0.196 26 E C 0.519 176.786 176.600 -0.554 0.000 1.029 26 E CA 0.293 56.476 56.400 -0.361 0.000 0.896 26 E CB 0.381 29.933 29.700 -0.247 0.000 1.012 26 E HN 0.395 nan 8.360 nan 0.000 0.475 27 c N 1.595 119.814 118.600 -0.635 0.000 2.778 27 c HA 0.190 4.761 4.570 0.002 0.000 0.252 27 c C -1.335 172.083 174.090 -1.119 0.000 1.693 27 c CA -0.940 54.863 56.329 -0.877 0.000 1.724 27 c CB -0.018 42.208 42.510 -0.474 0.000 3.153 27 c HN 0.300 nan 8.230 nan 0.000 0.493 28 P HA -0.137 nan 4.420 nan 0.000 0.222 28 P C 0.663 177.722 177.300 -0.402 0.000 1.142 28 P CA 1.524 64.246 63.100 -0.632 0.000 0.788 28 P CB -0.106 31.309 31.700 -0.476 0.000 0.767 29 W N -0.762 120.529 121.300 -0.015 0.000 3.353 29 W HA 0.474 5.135 4.660 0.002 0.000 0.304 29 W C 0.475 177.023 176.519 0.049 0.000 1.273 29 W CA -0.820 56.541 57.345 0.028 0.000 1.773 29 W CB -1.322 28.156 29.460 0.030 0.000 1.095 29 W HN -0.144 nan 8.180 nan 0.000 0.676 30 Q N 2.067 121.834 119.800 -0.056 0.000 2.286 30 Q HA 0.402 4.743 4.340 0.002 0.000 0.257 30 Q C -0.611 175.487 176.000 0.165 0.000 0.941 30 Q CA -0.114 55.726 55.803 0.062 0.000 0.912 30 Q CB 1.229 29.908 28.738 -0.097 0.000 1.192 30 Q HN 0.120 nan 8.270 nan 0.000 0.410 31 V N 4.194 124.236 119.914 0.213 0.000 3.019 31 V HA 0.632 4.753 4.120 0.002 0.000 0.317 31 V C -1.095 175.175 176.094 0.293 0.000 1.094 31 V CA -1.048 61.381 62.300 0.215 0.000 1.000 31 V CB 1.867 33.795 31.823 0.175 0.000 1.060 31 V HN 0.763 nan 8.190 nan 0.000 0.443 32 L N 2.898 124.242 121.223 0.200 0.000 2.439 32 L HA 0.623 4.964 4.340 0.002 0.000 0.270 32 L C -1.203 175.692 176.870 0.042 0.000 0.972 32 L CA 0.017 54.934 54.840 0.128 0.000 0.836 32 L CB 1.450 43.428 42.059 -0.136 0.000 1.255 32 L HN 0.525 nan 8.230 nan 0.000 0.404 33 L N 5.488 126.732 121.223 0.036 0.000 2.334 33 L HA 0.637 4.978 4.340 0.002 0.000 0.275 33 L C -0.797 176.054 176.870 -0.030 0.000 1.036 33 L CA -0.725 54.127 54.840 0.021 0.000 0.807 33 L CB 1.733 43.817 42.059 0.041 0.000 1.231 33 L HN 0.580 nan 8.230 nan 0.000 0.438 34 L N 2.303 123.508 121.223 -0.030 0.000 2.388 34 L HA 0.744 5.085 4.340 0.002 0.000 0.264 34 L C -0.582 176.260 176.870 -0.047 0.000 0.998 34 L CA -0.597 54.210 54.840 -0.055 0.000 0.817 34 L CB 2.426 44.447 42.059 -0.064 0.000 1.338 34 L HN 0.267 nan 8.230 nan 0.000 0.414 38 G N 0.247 109.019 108.800 -0.047 0.000 2.284 38 G HA2 -0.110 3.851 3.960 0.002 0.000 0.216 38 G HA3 -0.110 3.851 3.960 0.002 0.000 0.216 38 G C 0.277 175.138 174.900 -0.064 0.000 1.009 38 G CA 0.137 45.206 45.100 -0.053 0.000 0.625 38 G HN 0.653 nan 8.290 nan 0.000 0.501 39 A N 0.526 123.309 122.820 -0.062 0.000 2.340 39 A HA 0.702 5.023 4.320 0.002 0.000 0.268 39 A C 0.562 178.100 177.584 -0.077 0.000 1.100 39 A CA 0.737 52.733 52.037 -0.067 0.000 0.803 39 A CB 0.544 19.509 19.000 -0.059 0.000 1.043 39 A HN 0.825 nan 8.150 nan 0.000 0.488 40 Q N 0.516 120.268 119.800 -0.080 0.000 2.361 40 Q HA 0.237 4.578 4.340 0.002 0.000 0.276 40 Q C -0.033 175.920 176.000 -0.078 0.000 1.022 40 Q CA 0.059 55.813 55.803 -0.081 0.000 0.898 40 Q CB 0.502 29.198 28.738 -0.069 0.000 1.246 40 Q HN 0.746 nan 8.270 nan 0.000 0.410 41 L N 3.457 124.628 121.223 -0.087 0.000 3.405 41 L HA 0.418 4.759 4.340 0.002 0.000 0.176 41 L C -0.344 176.446 176.870 -0.133 0.000 1.340 41 L CA 0.514 55.272 54.840 -0.138 0.000 0.975 41 L CB 0.589 42.548 42.059 -0.166 0.000 1.509 41 L HN 0.837 nan 8.230 nan 0.000 0.646 42 c N -1.368 117.152 118.600 -0.133 0.000 3.327 42 c HA 0.872 5.444 4.570 0.002 0.000 0.366 42 c C 0.516 174.616 174.090 0.018 0.000 2.438 42 c CA -0.320 55.950 56.329 -0.099 0.000 1.438 42 c CB 0.791 43.154 42.510 -0.245 0.000 2.876 42 c HN 0.681 nan 8.230 nan 0.000 0.483 43 G N -1.143 107.687 108.800 0.050 0.000 3.016 43 G HA2 0.792 4.753 3.960 0.002 0.000 0.270 43 G HA3 0.792 4.753 3.960 0.002 0.000 0.270 43 G C -0.712 174.258 174.900 0.117 0.000 1.352 43 G CA 0.051 45.238 45.100 0.145 0.000 1.060 43 G HN 1.391 nan 8.290 nan 0.000 0.538 44 G N -2.231 106.662 108.800 0.156 0.000 2.451 44 G HA2 0.553 4.514 3.960 0.002 0.000 0.292 44 G HA3 0.553 4.514 3.960 0.002 0.000 0.292 44 G C -1.282 173.734 174.900 0.193 0.000 1.427 44 G CA -0.321 44.874 45.100 0.159 0.000 0.792 44 G HN 0.746 nan 8.290 nan 0.000 0.498 45 T N 0.064 114.739 114.554 0.203 0.000 2.887 45 T HA 0.567 4.918 4.350 0.002 0.000 0.288 45 T C -0.905 173.934 174.700 0.232 0.000 1.021 45 T CA -0.435 61.811 62.100 0.244 0.000 1.000 45 T CB 1.913 70.917 68.868 0.226 0.000 1.034 45 T HN 0.597 nan 8.240 nan 0.000 0.467 46 L N 4.255 125.636 121.223 0.263 0.000 2.255 46 L HA 0.489 4.831 4.340 0.002 0.000 0.289 46 L C 0.732 177.736 176.870 0.224 0.000 1.046 46 L CA -0.226 54.754 54.840 0.233 0.000 0.816 46 L CB 0.049 42.242 42.059 0.224 0.000 1.197 46 L HN 0.758 nan 8.230 nan 0.000 0.427 47 I N 1.301 121.997 120.570 0.211 0.000 3.854 47 I HA 0.399 4.570 4.170 0.002 0.000 0.312 47 I C -0.274 175.948 176.117 0.175 0.000 1.273 47 I CA -0.174 61.229 61.300 0.172 0.000 1.298 47 I CB -0.203 37.886 38.000 0.149 0.000 1.071 47 I HN 0.696 nan 8.210 nan 0.000 0.428 48 N N -1.101 117.726 118.700 0.211 0.000 3.322 48 N HA 0.074 4.815 4.740 0.002 0.000 0.233 48 N C 0.471 176.086 175.510 0.175 0.000 1.399 48 N CA -0.050 53.116 53.050 0.193 0.000 0.894 48 N CB 0.498 39.123 38.487 0.230 0.000 1.440 48 N HN -0.020 nan 8.380 nan 0.000 0.503 49 T N -1.297 113.331 114.554 0.123 0.000 2.755 49 T HA -0.290 4.061 4.350 0.002 0.000 0.266 49 T C 1.374 176.084 174.700 0.017 0.000 1.041 49 T CA 2.121 64.263 62.100 0.070 0.000 1.147 49 T CB -0.879 68.022 68.868 0.055 0.000 0.847 49 T HN 0.749 nan 8.240 nan 0.000 0.478 50 I N -5.427 115.123 120.570 -0.033 0.000 4.240 50 I HA 0.548 4.719 4.170 0.002 0.000 0.331 50 I C -0.345 175.548 176.117 -0.374 0.000 1.381 50 I CA -1.247 59.903 61.300 -0.250 0.000 1.136 50 I CB 0.279 38.019 38.000 -0.433 0.000 1.137 50 I HN 0.041 nan 8.210 nan 0.000 0.411 51 W N 1.214 122.540 121.300 0.043 0.000 2.656 51 W HA 0.732 5.393 4.660 0.002 0.000 0.327 51 W C -0.836 175.722 176.519 0.065 0.000 1.041 51 W CA -0.992 56.378 57.345 0.042 0.000 1.229 51 W CB 2.170 31.650 29.460 0.034 0.000 1.397 51 W HN -0.341 nan 8.180 nan 0.000 0.479 52 V N 3.708 123.841 119.914 0.365 0.000 2.823 52 V HA 0.560 4.682 4.120 0.002 0.000 0.312 52 V C -0.576 175.663 176.094 0.241 0.000 1.072 52 V CA -1.063 61.388 62.300 0.252 0.000 0.937 52 V CB 2.117 34.053 31.823 0.189 0.000 1.013 52 V HN 0.264 nan 8.190 nan 0.000 0.430 53 V N 2.628 122.662 119.914 0.200 0.000 2.581 53 V HA 0.833 4.955 4.120 0.002 0.000 0.303 53 V C 0.043 176.229 176.094 0.154 0.000 1.041 53 V CA -0.103 62.297 62.300 0.167 0.000 0.907 53 V CB 1.740 33.653 31.823 0.149 0.000 0.994 53 V HN 0.939 nan 8.190 nan 0.000 0.442 54 S N 1.749 117.530 115.700 0.135 0.000 2.880 54 S HA 0.837 5.308 4.470 0.002 0.000 0.308 54 S C -1.002 173.611 174.600 0.022 0.000 1.195 54 S CA 0.086 58.349 58.200 0.104 0.000 0.866 54 S CB 1.708 65.016 63.200 0.179 0.000 1.254 54 S HN 1.212 nan 8.310 nan 0.000 0.571 55 A N 1.156 123.915 122.820 -0.100 0.000 2.280 55 A HA 0.703 5.024 4.320 0.002 0.000 0.320 55 A C 1.216 178.559 177.584 -0.403 0.000 1.366 55 A CA 0.199 52.066 52.037 -0.284 0.000 0.938 55 A CB -0.085 18.647 19.000 -0.448 0.000 1.157 55 A HN 1.434 nan 8.150 nan 0.000 0.536 56 A N 2.253 124.890 122.820 -0.304 0.000 1.984 56 A HA -0.312 4.009 4.320 0.002 0.000 0.224 56 A C 1.912 179.234 177.584 -0.436 0.000 1.256 56 A CA 2.441 54.253 52.037 -0.375 0.000 0.679 56 A CB -1.282 17.137 19.000 -0.968 0.000 0.829 56 A HN 1.122 nan 8.150 nan 0.000 0.483 57 H N -1.599 117.192 119.070 -0.464 0.000 2.456 57 H HA -0.114 4.443 4.556 0.002 0.000 0.296 57 H C 2.000 177.080 175.328 -0.414 0.000 1.079 57 H CA 1.413 57.280 56.048 -0.301 0.000 1.322 57 H CB -1.269 28.135 29.762 -0.597 0.000 1.388 57 H HN 0.499 nan 8.280 nan 0.000 0.538 58 c N 0.975 119.051 118.600 -0.874 0.000 2.399 58 c HA -0.018 4.553 4.570 0.002 0.000 0.296 58 c C 0.538 174.026 174.090 -1.003 0.000 1.415 58 c CA 0.161 55.925 56.329 -0.943 0.000 1.798 58 c CB -1.978 39.771 42.510 -1.268 0.000 1.802 58 c HN 0.249 nan 8.230 nan 0.000 0.549 59 F N 0.039 119.903 119.950 -0.144 0.000 2.480 59 F HA 0.300 4.828 4.527 0.002 0.000 0.329 59 F C 0.786 176.612 175.800 0.044 0.000 1.091 59 F CA -1.457 56.495 58.000 -0.080 0.000 0.972 59 F CB -0.094 38.941 39.000 0.058 0.000 1.150 59 F HN 0.034 nan 8.300 nan 0.000 0.467 60 N N 1.354 119.955 118.700 -0.165 0.000 2.701 60 N HA -0.266 4.475 4.740 0.002 0.000 0.257 60 N C 0.157 175.625 175.510 -0.071 0.000 0.969 60 N CA 0.412 53.429 53.050 -0.054 0.000 0.786 60 N CB -0.558 37.889 38.487 -0.068 0.000 0.917 60 N HN 0.701 nan 8.380 nan 0.000 0.541 61 W N -0.280 121.046 121.300 0.043 0.000 2.374 61 W HA -0.203 4.458 4.660 0.002 0.000 0.268 61 W C 2.031 178.568 176.519 0.030 0.000 1.199 61 W CA 0.642 58.011 57.345 0.041 0.000 1.154 61 W CB -0.140 29.337 29.460 0.027 0.000 1.135 61 W HN 0.319 nan 8.180 nan 0.000 0.580 62 R N -1.129 119.481 120.500 0.184 0.000 2.373 62 R HA 0.069 4.410 4.340 0.002 0.000 0.221 62 R C 0.568 176.910 176.300 0.071 0.000 0.893 62 R CA 0.197 56.373 56.100 0.127 0.000 1.049 62 R CB -0.222 30.142 30.300 0.107 0.000 1.119 62 R HN 0.042 nan 8.270 nan 0.000 0.535 63 N N 1.249 119.973 118.700 0.041 0.000 2.410 63 N HA 0.041 4.782 4.740 0.002 0.000 0.231 63 N C -0.814 174.694 175.510 -0.004 0.000 1.172 63 N CA 0.124 53.179 53.050 0.008 0.000 0.849 63 N CB 0.282 38.762 38.487 -0.011 0.000 1.116 63 N HN 0.041 nan 8.380 nan 0.000 0.485 64 L N 0.521 121.756 121.223 0.020 0.000 2.313 64 L HA 0.601 4.942 4.340 0.002 0.000 0.283 64 L C -0.872 176.020 176.870 0.037 0.000 1.013 64 L CA -0.538 54.317 54.840 0.025 0.000 0.816 64 L CB 0.817 42.907 42.059 0.052 0.000 1.236 64 L HN -0.022 nan 8.230 nan 0.000 0.419 65 I N 3.461 124.045 120.570 0.023 0.000 3.002 65 I HA 0.824 4.995 4.170 0.002 0.000 0.310 65 I C -0.543 175.590 176.117 0.026 0.000 1.087 65 I CA -1.053 60.258 61.300 0.019 0.000 1.017 65 I CB 2.228 40.226 38.000 -0.003 0.000 1.226 65 I HN 0.759 nan 8.210 nan 0.000 0.443 66 A N 3.058 125.894 122.820 0.026 0.000 2.371 66 A HA 0.822 5.143 4.320 0.002 0.000 0.311 66 A C -1.224 176.372 177.584 0.021 0.000 1.068 66 A CA -0.480 51.580 52.037 0.038 0.000 0.744 66 A CB 1.651 20.687 19.000 0.061 0.000 1.239 66 A HN 0.353 nan 8.150 nan 0.000 0.435 67 V N 2.446 122.370 119.914 0.017 0.000 2.680 67 V HA 0.654 4.776 4.120 0.002 0.000 0.309 67 V C -0.550 175.567 176.094 0.038 0.000 1.052 67 V CA -0.419 61.881 62.300 -0.001 0.000 0.908 67 V CB 1.445 33.232 31.823 -0.059 0.000 1.001 67 V HN 0.825 nan 8.190 nan 0.000 0.431 68 L N 1.936 123.180 121.223 0.035 0.000 2.309 68 L HA 0.908 5.250 4.340 0.002 0.000 0.261 68 L C 1.130 178.023 176.870 0.039 0.000 1.021 68 L CA 0.645 55.521 54.840 0.060 0.000 0.823 68 L CB 1.865 43.960 42.059 0.061 0.000 1.366 68 L HN 0.839 nan 8.230 nan 0.000 0.423 69 G N 0.118 108.948 108.800 0.049 0.000 2.347 69 G HA2 -0.314 3.647 3.960 0.002 0.000 0.247 69 G HA3 -0.314 3.647 3.960 0.002 0.000 0.247 69 G C 0.412 175.330 174.900 0.030 0.000 1.037 69 G CA 0.436 45.553 45.100 0.029 0.000 0.622 69 G HN 0.641 nan 8.290 nan 0.000 0.521 70 E N 0.275 120.510 120.200 0.059 0.000 2.492 70 E HA 0.396 4.747 4.350 0.002 0.000 0.266 70 E C 0.864 177.666 176.600 0.336 0.000 1.047 70 E CA 1.185 57.642 56.400 0.095 0.000 0.968 70 E CB 0.309 30.014 29.700 0.008 0.000 0.960 70 E HN 0.648 nan 8.360 nan 0.000 0.452 71 H N 1.185 120.366 119.070 0.186 0.000 2.102 71 H HA 0.205 4.762 4.556 0.002 0.000 0.135 71 H C -0.985 174.533 175.328 0.316 0.000 1.141 71 H CA 0.346 56.565 56.048 0.285 0.000 1.136 71 H CB 0.004 29.821 29.762 0.091 0.000 0.745 71 H HN 0.480 nan 8.280 nan 0.000 0.269 72 D N 1.802 122.125 120.400 -0.127 0.000 2.359 72 D HA 0.144 4.785 4.640 0.002 0.000 0.230 72 D C 1.009 177.220 176.300 -0.148 0.000 1.118 72 D CA -0.227 53.657 54.000 -0.192 0.000 0.844 72 D CB 0.804 41.518 40.800 -0.144 0.000 1.059 72 D HN 0.469 nan 8.370 nan 0.000 0.493 73 L N 2.601 123.704 121.223 -0.200 0.000 2.633 73 L HA -0.081 4.260 4.340 0.002 0.000 0.235 73 L C 1.892 178.670 176.870 -0.153 0.000 1.163 73 L CA 0.466 55.148 54.840 -0.264 0.000 0.859 73 L CB -0.504 41.336 42.059 -0.364 0.000 0.973 73 L HN 0.330 nan 8.230 nan 0.000 0.451 74 S N -0.733 114.906 115.700 -0.102 0.000 2.427 74 S HA -0.008 4.463 4.470 0.002 0.000 0.224 74 S C 0.708 175.284 174.600 -0.041 0.000 1.047 74 S CA -0.431 57.730 58.200 -0.065 0.000 0.953 74 S CB -0.054 63.117 63.200 -0.049 0.000 0.824 74 S HN 0.575 nan 8.310 nan 0.000 0.502 75 E N 1.056 121.235 120.200 -0.034 0.000 2.222 75 E HA 0.415 4.766 4.350 0.002 0.000 0.267 75 E C -0.806 175.806 176.600 0.019 0.000 0.963 75 E CA -0.965 55.436 56.400 0.001 0.000 0.837 75 E CB 0.777 30.479 29.700 0.003 0.000 1.183 75 E HN 0.349 nan 8.360 nan 0.000 0.403 76 H N 1.297 120.339 119.070 -0.046 0.000 2.463 76 H HA 0.302 4.859 4.556 0.002 0.000 0.332 76 H C -1.365 173.939 175.328 -0.040 0.000 1.127 76 H CA -0.369 55.651 56.048 -0.048 0.000 1.238 76 H CB 1.483 31.217 29.762 -0.047 0.000 1.478 76 H HN 0.821 nan 8.280 nan 0.000 0.499 77 D N 1.171 121.459 120.400 -0.186 0.000 2.714 77 D HA 0.308 4.949 4.640 0.002 0.000 0.278 77 D C 0.051 176.305 176.300 -0.077 0.000 1.102 77 D CA -0.911 53.066 54.000 -0.039 0.000 1.108 77 D CB 0.310 41.057 40.800 -0.089 0.000 1.444 77 D HN 0.535 nan 8.370 nan 0.000 0.568 78 G N -0.646 108.132 108.800 -0.037 0.000 3.209 78 G HA2 0.374 4.335 3.960 0.002 0.000 0.274 78 G HA3 0.374 4.335 3.960 0.002 0.000 0.274 78 G C -0.543 174.296 174.900 -0.101 0.000 0.850 78 G CA -0.334 44.756 45.100 -0.016 0.000 1.907 78 G HN 0.458 nan 8.290 nan 0.000 0.591 79 D N 0.184 120.487 120.400 -0.163 0.000 1.769 79 D HA -0.054 4.587 4.640 0.002 0.000 0.521 79 D C 0.087 176.311 176.300 -0.125 0.000 0.976 79 D CA -0.077 53.830 54.000 -0.156 0.000 1.053 79 D CB 0.266 40.904 40.800 -0.269 0.000 1.746 79 D HN 0.357 nan 8.370 nan 0.000 0.532 80 E N 2.346 122.426 120.200 -0.200 0.000 2.568 80 E HA 0.081 4.432 4.350 0.002 0.000 0.262 80 E C -0.133 176.428 176.600 -0.065 0.000 0.961 80 E CA 0.922 57.236 56.400 -0.143 0.000 0.945 80 E CB 0.466 30.030 29.700 -0.226 0.000 0.924 80 E HN 0.182 nan 8.360 nan 0.000 0.467 81 Q N 1.269 121.053 119.800 -0.027 0.000 2.356 81 Q HA 0.581 4.922 4.340 0.002 0.000 0.270 81 Q C -1.127 174.871 176.000 -0.003 0.000 1.058 81 Q CA -0.782 55.019 55.803 -0.004 0.000 0.802 81 Q CB 2.264 31.007 28.738 0.009 0.000 1.303 81 Q HN 0.448 nan 8.270 nan 0.000 0.444 82 S N 1.957 117.655 115.700 -0.003 0.000 2.521 82 S HA 0.677 5.149 4.470 0.002 0.000 0.295 82 S C -0.869 173.725 174.600 -0.009 0.000 1.098 82 S CA -0.994 57.202 58.200 -0.007 0.000 0.999 82 S CB 1.416 64.609 63.200 -0.012 0.000 1.034 82 S HN 0.363 nan 8.310 nan 0.000 0.483 83 R N 1.301 121.800 120.500 -0.003 0.000 2.725 83 R HA 0.523 4.864 4.340 0.002 0.000 0.277 83 R C -0.771 175.534 176.300 0.009 0.000 0.987 83 R CA -0.962 55.135 56.100 -0.006 0.000 0.901 83 R CB 1.281 31.584 30.300 0.006 0.000 1.207 83 R HN 0.488 nan 8.270 nan 0.000 0.463 84 R N -0.055 120.452 120.500 0.012 0.000 2.707 84 R HA 0.345 4.686 4.340 0.002 0.000 0.270 84 R C -0.163 176.177 176.300 0.066 0.000 1.083 84 R CA -0.317 55.808 56.100 0.042 0.000 1.182 84 R CB 0.506 30.840 30.300 0.058 0.000 1.084 84 R HN 0.259 nan 8.270 nan 0.000 0.528 85 V N 2.714 122.667 119.914 0.065 0.000 2.333 85 V HA 0.263 4.384 4.120 0.002 0.000 0.274 85 V C 0.841 176.959 176.094 0.040 0.000 1.028 85 V CA 0.021 62.348 62.300 0.043 0.000 0.851 85 V CB 0.958 32.817 31.823 0.060 0.000 1.000 85 V HN 0.961 nan 8.190 nan 0.000 0.456 86 A N 4.416 127.228 122.820 -0.014 0.000 1.897 86 A HA 0.016 4.338 4.320 0.002 0.000 0.215 86 A C 0.971 178.526 177.584 -0.048 0.000 1.181 86 A CA 1.018 53.022 52.037 -0.054 0.000 0.620 86 A CB 0.081 18.980 19.000 -0.168 0.000 0.821 86 A HN 0.713 nan 8.150 nan 0.000 0.443 87 Q N -1.571 118.192 119.800 -0.061 0.000 2.416 87 Q HA 0.582 4.923 4.340 0.002 0.000 0.281 87 Q C -2.185 173.795 176.000 -0.034 0.000 1.067 87 Q CA -0.591 55.188 55.803 -0.040 0.000 0.809 87 Q CB 2.530 31.244 28.738 -0.040 0.000 1.418 87 Q HN 0.096 nan 8.270 nan 0.000 0.411 88 V N 4.063 123.936 119.914 -0.068 0.000 2.443 88 V HA 0.495 4.616 4.120 0.002 0.000 0.293 88 V C -0.758 175.277 176.094 -0.098 0.000 1.021 88 V CA -0.481 61.715 62.300 -0.174 0.000 0.848 88 V CB 1.414 33.027 31.823 -0.349 0.000 0.998 88 V HN 0.622 nan 8.190 nan 0.000 0.424 89 I N 6.485 127.034 120.570 -0.035 0.000 2.378 89 I HA 0.632 4.804 4.170 0.002 0.000 0.291 89 I C -0.260 175.937 176.117 0.133 0.000 0.992 89 I CA -0.601 60.709 61.300 0.017 0.000 1.154 89 I CB 1.697 39.664 38.000 -0.056 0.000 1.315 89 I HN 0.594 nan 8.210 nan 0.000 0.448 90 I N 3.299 123.987 120.570 0.197 0.000 2.740 90 I HA 0.693 4.864 4.170 0.002 0.000 0.303 90 I C -2.763 173.561 176.117 0.344 0.000 1.044 90 I CA -2.847 58.590 61.300 0.228 0.000 1.064 90 I CB 1.831 39.885 38.000 0.090 0.000 1.249 90 I HN 0.192 nan 8.210 nan 0.000 0.433 91 P HA 0.002 nan 4.420 nan 0.000 0.264 91 P C 0.414 177.771 177.300 0.094 0.000 1.179 91 P CA 0.125 63.166 63.100 -0.099 0.000 0.763 91 P CB 0.570 31.869 31.700 -0.669 0.000 0.806 92 S N -0.356 115.430 115.700 0.144 0.000 2.607 92 S HA -0.056 4.415 4.470 0.002 0.000 0.224 92 S C 1.170 175.816 174.600 0.077 0.000 0.969 92 S CA 0.865 59.144 58.200 0.133 0.000 0.927 92 S CB -1.032 62.255 63.200 0.146 0.000 0.772 92 S HN 0.577 nan 8.310 nan 0.000 0.533 93 T N -2.480 112.068 114.554 -0.010 0.000 3.069 93 T HA 0.224 4.575 4.350 0.002 0.000 0.252 93 T C 0.205 174.967 174.700 0.103 0.000 1.053 93 T CA -0.559 61.527 62.100 -0.025 0.000 0.964 93 T CB -0.552 68.158 68.868 -0.263 0.000 1.005 93 T HN 0.418 nan 8.240 nan 0.000 0.532 94 Y N 2.093 122.402 120.300 0.016 0.000 2.379 94 Y HA 0.494 5.045 4.550 0.002 0.000 0.337 94 Y C -0.650 175.314 175.900 0.106 0.000 1.238 94 Y CA -1.161 56.999 58.100 0.099 0.000 1.405 94 Y CB 0.787 39.290 38.460 0.072 0.000 1.310 94 Y HN -0.045 nan 8.280 nan 0.000 0.569 95 V N 7.553 126.963 119.914 -0.840 0.000 2.444 95 V HA 0.305 4.426 4.120 0.002 0.000 0.294 95 V C -2.329 173.329 176.094 -0.726 0.000 1.022 95 V CA -2.341 59.660 62.300 -0.497 0.000 0.850 95 V CB 1.514 33.181 31.823 -0.261 0.000 0.992 95 V HN 0.736 nan 8.190 nan 0.000 0.426 96 P HA 0.125 nan 4.420 nan 0.000 0.250 96 P C 0.926 178.266 177.300 0.067 0.000 1.161 96 P CA 1.549 64.692 63.100 0.072 0.000 0.863 96 P CB -0.042 31.745 31.700 0.146 0.000 0.827 97 G N 1.561 110.483 108.800 0.205 0.000 2.205 97 G HA2 -0.162 3.799 3.960 0.002 0.000 0.180 97 G HA3 -0.162 3.799 3.960 0.002 0.000 0.180 97 G C 0.342 175.338 174.900 0.160 0.000 1.004 97 G CA 0.142 45.389 45.100 0.245 0.000 0.670 97 G HN 0.673 nan 8.290 nan 0.000 0.496 98 T N -2.580 112.020 114.554 0.077 0.000 2.876 98 T HA 0.675 5.026 4.350 0.002 0.000 0.277 98 T C 1.300 176.234 174.700 0.390 0.000 0.997 98 T CA 1.020 63.145 62.100 0.042 0.000 0.966 98 T CB 1.531 70.331 68.868 -0.114 0.000 1.312 98 T HN 0.798 nan 8.240 nan 0.000 0.598 99 T N -2.998 111.696 114.554 0.234 0.000 3.040 99 T HA 0.279 4.630 4.350 0.002 0.000 0.266 99 T C 0.431 175.280 174.700 0.248 0.000 1.005 99 T CA -0.429 61.885 62.100 0.357 0.000 0.906 99 T CB -0.537 68.401 68.868 0.117 0.000 1.082 99 T HN 0.634 nan 8.240 nan 0.000 0.531 100 N N 1.425 120.217 118.700 0.152 0.000 2.434 100 N HA 0.109 4.850 4.740 0.002 0.000 0.272 100 N C -0.712 174.851 175.510 0.089 0.000 1.040 100 N CA -0.403 52.647 53.050 -0.001 0.000 0.956 100 N CB 0.172 38.602 38.487 -0.095 0.000 1.108 100 N HN 0.252 nan 8.380 nan 0.000 0.481 101 H N 0.921 120.042 119.070 0.085 0.000 2.933 101 H HA -0.149 4.408 4.556 0.002 0.000 0.301 101 H C -1.031 174.275 175.328 -0.036 0.000 1.280 101 H CA 0.397 56.392 56.048 -0.088 0.000 1.155 101 H CB -1.398 28.291 29.762 -0.122 0.000 1.379 101 H HN 0.683 nan 8.280 nan 0.000 0.419 102 D N 1.008 121.443 120.400 0.059 0.000 2.619 102 D HA 0.457 5.098 4.640 0.002 0.000 0.224 102 D C 0.223 176.393 176.300 -0.217 0.000 1.133 102 D CA -0.081 53.880 54.000 -0.065 0.000 1.017 102 D CB -0.111 40.782 40.800 0.155 0.000 1.077 102 D HN 0.471 nan 8.370 nan 0.000 0.503 103 I N 0.710 121.080 120.570 -0.333 0.000 2.802 103 I HA 0.720 4.891 4.170 0.002 0.000 0.298 103 I C -1.780 174.248 176.117 -0.148 0.000 1.176 103 I CA -0.698 60.425 61.300 -0.296 0.000 1.025 103 I CB 1.779 39.411 38.000 -0.612 0.000 1.243 103 I HN 0.204 nan 8.210 nan 0.000 0.424 104 A N 6.361 129.179 122.820 -0.002 0.000 2.486 104 A HA 0.767 5.088 4.320 0.002 0.000 0.300 104 A C -2.193 175.464 177.584 0.121 0.000 1.048 104 A CA -0.483 51.604 52.037 0.085 0.000 0.696 104 A CB 1.759 20.833 19.000 0.123 0.000 1.278 104 A HN 0.652 nan 8.150 nan 0.000 0.405 105 L N 2.397 123.691 121.223 0.118 0.000 2.313 105 L HA 0.749 5.090 4.340 0.002 0.000 0.283 105 L C -1.617 175.363 176.870 0.182 0.000 1.013 105 L CA -0.541 54.374 54.840 0.126 0.000 0.816 105 L CB 1.340 43.372 42.059 -0.046 0.000 1.236 105 L HN 0.519 nan 8.230 nan 0.000 0.419 106 L N 5.244 126.625 121.223 0.264 0.000 2.322 106 L HA 0.556 4.897 4.340 0.002 0.000 0.281 106 L C -0.051 176.943 176.870 0.207 0.000 1.014 106 L CA -0.286 54.658 54.840 0.173 0.000 0.815 106 L CB 1.383 43.502 42.059 0.099 0.000 1.247 106 L HN 0.616 nan 8.230 nan 0.000 0.421 107 R N 3.527 123.998 120.500 -0.049 0.000 2.229 107 R HA 0.569 4.910 4.340 0.002 0.000 0.332 107 R C -0.446 175.640 176.300 -0.356 0.000 0.989 107 R CA -0.545 55.151 56.100 -0.674 0.000 0.842 107 R CB 0.702 30.594 30.300 -0.680 0.000 1.119 107 R HN 0.609 nan 8.270 nan 0.000 0.456 108 L N 2.405 123.416 121.223 -0.354 0.000 2.464 108 L HA 0.043 4.384 4.340 0.002 0.000 0.224 108 L C 1.751 178.542 176.870 -0.132 0.000 1.219 108 L CA -0.409 54.339 54.840 -0.153 0.000 0.831 108 L CB 0.142 42.139 42.059 -0.105 0.000 1.284 108 L HN 0.692 nan 8.230 nan 0.000 0.522 109 H N -0.776 118.221 119.070 -0.122 0.000 2.439 109 H HA 0.192 4.749 4.556 0.002 0.000 0.299 109 H C -0.166 175.105 175.328 -0.095 0.000 1.033 109 H CA 0.736 56.726 56.048 -0.096 0.000 1.348 109 H CB 0.896 30.623 29.762 -0.057 0.000 1.449 109 H HN 0.411 nan 8.280 nan 0.000 0.544 110 Q N 1.303 121.173 119.800 0.118 0.000 2.397 110 Q HA 0.351 4.692 4.340 0.002 0.000 0.275 110 Q C -2.490 173.505 176.000 -0.009 0.000 1.090 110 Q CA -2.216 53.617 55.803 0.051 0.000 0.809 110 Q CB 2.670 31.430 28.738 0.036 0.000 1.362 110 Q HN 0.237 nan 8.270 nan 0.000 0.431 111 P HA 0.039 nan 4.420 nan 0.000 0.272 111 P C -0.114 177.187 177.300 0.001 0.000 1.248 111 P CA -0.128 62.961 63.100 -0.019 0.000 0.799 111 P CB 0.527 32.221 31.700 -0.010 0.000 0.997 112 V N -2.571 117.351 119.914 0.014 0.000 3.193 112 V HA 0.592 4.714 4.120 0.002 0.000 0.320 112 V C -0.193 175.918 176.094 0.028 0.000 1.112 112 V CA -0.965 61.349 62.300 0.023 0.000 1.026 112 V CB 1.570 33.415 31.823 0.037 0.000 1.128 112 V HN 0.232 nan 8.190 nan 0.000 0.452 113 V N 2.679 122.611 119.914 0.030 0.000 2.384 113 V HA 0.405 4.526 4.120 0.002 0.000 0.287 113 V C 0.167 176.285 176.094 0.039 0.000 1.020 113 V CA -0.471 61.848 62.300 0.032 0.000 0.850 113 V CB 1.159 32.998 31.823 0.026 0.000 0.987 113 V HN 0.745 nan 8.190 nan 0.000 0.436 114 L N 5.034 126.283 121.223 0.043 0.000 2.452 114 L HA 0.596 4.937 4.340 0.002 0.000 0.267 114 L C 0.664 177.557 176.870 0.038 0.000 1.188 114 L CA 0.339 55.207 54.840 0.047 0.000 0.821 114 L CB 1.051 43.142 42.059 0.052 0.000 1.102 114 L HN 0.902 nan 8.230 nan 0.000 0.470 115 T N -3.264 111.310 114.554 0.033 0.000 2.693 115 T HA 0.167 4.518 4.350 0.002 0.000 0.304 115 T C 0.118 174.806 174.700 -0.021 0.000 1.471 115 T CA -0.740 61.376 62.100 0.026 0.000 0.993 115 T CB 1.179 70.085 68.868 0.064 0.000 1.554 115 T HN 0.436 nan 8.240 nan 0.000 0.496 116 D N -0.131 120.226 120.400 -0.073 0.000 2.311 116 D HA 0.013 4.654 4.640 0.002 0.000 0.212 116 D C 0.985 177.033 176.300 -0.421 0.000 0.972 116 D CA 1.458 55.313 54.000 -0.242 0.000 0.887 116 D CB -0.230 40.365 40.800 -0.341 0.000 0.915 116 D HN 0.713 nan 8.370 nan 0.000 0.497 117 H N -1.734 117.300 119.070 -0.060 0.000 2.592 117 H HA 0.411 4.968 4.556 0.002 0.000 0.279 117 H C -0.645 174.635 175.328 -0.080 0.000 1.089 117 H CA -0.191 55.803 56.048 -0.091 0.000 1.150 117 H CB 0.897 30.614 29.762 -0.076 0.000 1.575 117 H HN -0.189 nan 8.280 nan 0.000 0.547 118 V N 1.321 121.242 119.914 0.012 0.000 2.624 118 V HA 0.325 4.446 4.120 0.002 0.000 0.294 118 V C -0.997 175.121 176.094 0.041 0.000 1.077 118 V CA -0.769 61.548 62.300 0.028 0.000 0.905 118 V CB 1.970 33.825 31.823 0.053 0.000 1.025 118 V HN -0.051 nan 8.190 nan 0.000 0.440 119 V N 5.972 125.930 119.914 0.072 0.000 3.049 119 V HA 0.644 4.765 4.120 0.002 0.000 0.309 119 V C -2.639 173.609 176.094 0.256 0.000 1.148 119 V CA -1.929 60.457 62.300 0.143 0.000 0.990 119 V CB 3.092 35.003 31.823 0.148 0.000 1.039 119 V HN 0.680 nan 8.190 nan 0.000 0.430 120 P HA 0.510 nan 4.420 nan 0.000 0.280 120 P C -1.313 176.139 177.300 0.254 0.000 1.272 120 P CA -0.663 62.596 63.100 0.265 0.000 0.819 120 P CB 0.889 32.693 31.700 0.173 0.000 1.122 121 L N 1.175 122.476 121.223 0.129 0.000 2.309 121 L HA 0.369 4.710 4.340 0.002 0.000 0.282 121 L C -0.800 176.012 176.870 -0.097 0.000 1.036 121 L CA -0.662 54.048 54.840 -0.216 0.000 0.806 121 L CB 0.451 42.273 42.059 -0.394 0.000 1.220 121 L HN 0.439 nan 8.230 nan 0.000 0.429 122 C N 4.827 124.025 119.300 -0.170 0.000 2.637 122 C HA 0.302 4.763 4.460 0.002 0.000 0.418 122 C C 0.350 175.390 174.990 0.083 0.000 1.319 122 C CA -0.817 58.165 59.018 -0.060 0.000 1.949 122 C CB -0.336 27.286 27.740 -0.197 0.000 2.639 122 C HN 0.681 nan 8.230 nan 0.000 0.594 123 L N 7.707 129.004 121.223 0.122 0.000 2.261 123 L HA 0.467 4.808 4.340 0.002 0.000 0.289 123 L C -1.601 175.395 176.870 0.210 0.000 1.059 123 L CA -1.062 53.873 54.840 0.157 0.000 0.816 123 L CB 0.402 42.531 42.059 0.117 0.000 1.191 123 L HN 0.535 nan 8.230 nan 0.000 0.431 124 P HA 0.118 nan 4.420 nan 0.000 0.277 124 P C -1.043 176.355 177.300 0.164 0.000 1.271 124 P CA -0.569 62.706 63.100 0.291 0.000 0.795 124 P CB 0.692 32.562 31.700 0.283 0.000 1.101 125 E N 0.338 120.610 120.200 0.121 0.000 2.259 125 E HA 0.052 4.403 4.350 0.002 0.000 0.281 125 E C 1.383 178.038 176.600 0.091 0.000 1.027 125 E CA -0.416 56.030 56.400 0.076 0.000 0.838 125 E CB 0.646 30.356 29.700 0.016 0.000 1.066 125 E HN 0.292 nan 8.360 nan 0.000 0.401 126 R N 2.006 122.547 120.500 0.068 0.000 2.196 126 R HA -0.289 4.052 4.340 0.002 0.000 0.244 126 R C 1.956 178.262 176.300 0.010 0.000 1.121 126 R CA 3.282 59.407 56.100 0.041 0.000 0.930 126 R CB -0.788 29.534 30.300 0.036 0.000 0.890 126 R HN 0.806 nan 8.270 nan 0.000 0.435 127 T N -0.862 113.700 114.554 0.013 0.000 2.653 127 T HA -0.258 4.093 4.350 0.002 0.000 0.268 127 T C 1.025 175.715 174.700 -0.017 0.000 1.035 127 T CA 1.153 63.248 62.100 -0.008 0.000 1.154 127 T CB -0.763 68.108 68.868 0.005 0.000 0.862 127 T HN 0.276 nan 8.240 nan 0.000 0.441 128 F N 3.217 123.072 119.950 -0.158 0.000 2.563 128 F HA 0.425 4.953 4.527 0.001 0.000 0.363 128 F C 0.014 175.635 175.800 -0.298 0.000 1.123 128 F CA -0.412 57.437 58.000 -0.252 0.000 1.307 128 F CB 0.234 39.068 39.000 -0.277 0.000 1.115 128 F HN 0.174 nan 8.300 nan 0.000 0.592 135 F N 1.389 121.358 119.950 0.031 0.000 2.421 135 F HA 0.586 5.114 4.527 0.003 0.000 0.337 135 F C 0.131 175.966 175.800 0.058 0.000 1.105 135 F CA -0.221 57.809 58.000 0.050 0.000 1.049 135 F CB 2.161 41.204 39.000 0.071 0.000 1.139 135 F HN -0.129 nan 8.300 nan 0.000 0.479 136 S N 2.364 118.200 115.700 0.225 0.000 2.661 136 S HA 0.762 5.233 4.470 0.002 0.000 0.285 136 S C -1.067 173.549 174.600 0.027 0.000 1.138 136 S CA -0.834 57.405 58.200 0.066 0.000 0.855 136 S CB 1.891 64.943 63.200 -0.248 0.000 1.136 136 S HN 0.379 nan 8.310 nan 0.000 0.484 137 L N 1.772 123.028 121.223 0.055 0.000 2.334 137 L HA 0.790 5.131 4.340 0.002 0.000 0.276 137 L C -0.765 176.108 176.870 0.004 0.000 1.014 137 L CA -1.004 53.873 54.840 0.061 0.000 0.815 137 L CB 1.648 43.777 42.059 0.116 0.000 1.268 137 L HN 0.493 nan 8.230 nan 0.000 0.428 138 V N -0.689 119.254 119.914 0.050 0.000 2.769 138 V HA 0.919 5.040 4.120 0.002 0.000 0.312 138 V C -0.263 175.876 176.094 0.074 0.000 1.061 138 V CA -0.490 61.880 62.300 0.117 0.000 0.931 138 V CB 1.586 33.544 31.823 0.224 0.000 1.010 138 V HN 0.847 nan 8.190 nan 0.000 0.433 139 S N 0.974 116.704 115.700 0.050 0.000 2.618 139 S HA 1.061 5.532 4.470 0.002 0.000 0.277 139 S C -0.114 174.409 174.600 -0.128 0.000 1.138 139 S CA -0.262 57.896 58.200 -0.070 0.000 0.844 139 S CB 1.723 64.848 63.200 -0.124 0.000 1.127 139 S HN 2.231 nan 8.310 nan 0.000 0.474 140 G N -0.473 108.153 108.800 -0.290 0.000 2.313 140 G HA2 0.414 4.375 3.960 0.002 0.000 0.296 140 G HA3 0.414 4.375 3.960 0.002 0.000 0.296 140 G C -2.092 172.583 174.900 -0.374 0.000 1.356 140 G CA -0.823 44.098 45.100 -0.298 0.000 0.833 140 G HN 0.633 nan 8.290 nan 0.000 0.552 141 W N 1.440 122.747 121.300 0.012 0.000 1.639 141 W HA 0.531 5.192 4.660 0.002 0.000 0.307 141 W C 0.487 177.005 176.519 -0.003 0.000 0.809 141 W CA -0.374 56.967 57.345 -0.006 0.000 2.583 141 W CB 1.208 30.655 29.460 -0.022 0.000 2.213 141 W HN 0.848 nan 8.180 nan 0.000 0.549 142 G N 0.539 109.429 108.800 0.150 0.000 2.705 142 G HA2 0.374 4.335 3.960 0.002 0.000 0.299 142 G HA3 0.374 4.335 3.960 0.002 0.000 0.299 142 G C -0.299 174.648 174.900 0.078 0.000 1.315 142 G CA -0.620 44.545 45.100 0.109 0.000 1.045 142 G HN 0.034 nan 8.290 nan 0.000 0.517 143 Q N -0.750 119.087 119.800 0.061 0.000 2.310 143 Q HA 0.029 4.370 4.340 0.002 0.000 0.315 143 Q C 0.754 176.777 176.000 0.039 0.000 1.081 143 Q CA 0.205 56.035 55.803 0.045 0.000 0.981 143 Q CB 0.860 29.620 28.738 0.038 0.000 1.184 143 Q HN 0.361 nan 8.270 nan 0.000 0.389 144 L N 2.586 123.828 121.223 0.031 0.000 2.592 144 L HA 0.187 4.528 4.340 0.002 0.000 0.227 144 L C 0.081 176.962 176.870 0.017 0.000 1.127 144 L CA 0.434 55.288 54.840 0.023 0.000 0.884 144 L CB 0.092 42.162 42.059 0.018 0.000 1.065 144 L HN 0.411 nan 8.230 nan 0.000 0.457 145 L N -1.684 119.550 121.223 0.018 0.000 2.556 145 L HA 0.188 4.530 4.340 0.002 0.000 0.257 145 L C 0.524 177.403 176.870 0.014 0.000 0.955 145 L CA -0.653 54.195 54.840 0.012 0.000 0.850 145 L CB 2.047 44.110 42.059 0.007 0.000 1.398 145 L HN -0.214 nan 8.230 nan 0.000 0.412 146 D N 0.868 121.274 120.400 0.011 0.000 2.565 146 D HA -0.220 4.421 4.640 0.002 0.000 0.189 146 D C 0.553 176.859 176.300 0.009 0.000 1.052 146 D CA 2.014 56.019 54.000 0.008 0.000 0.889 146 D CB 0.423 41.222 40.800 -0.002 0.000 0.911 146 D HN 0.463 nan 8.370 nan 0.000 0.464 150 A N -0.079 122.749 122.820 0.014 0.000 2.483 150 A HA 0.601 4.922 4.320 0.002 0.000 0.238 150 A C 1.182 178.784 177.584 0.029 0.000 1.070 150 A CA 1.030 53.078 52.037 0.018 0.000 0.770 150 A CB -0.403 18.605 19.000 0.014 0.000 1.008 150 A HN 1.879 nan 8.150 nan 0.000 0.497 151 T N -0.257 114.319 114.554 0.035 0.000 2.788 151 T HA 0.637 4.988 4.350 0.002 0.000 0.280 151 T C 0.397 175.140 174.700 0.073 0.000 0.984 151 T CA -0.117 62.018 62.100 0.059 0.000 0.972 151 T CB 0.956 69.858 68.868 0.057 0.000 1.039 151 T HN 1.406 nan 8.240 nan 0.000 0.530 152 A N -0.168 122.725 122.820 0.122 0.000 2.261 152 A HA 0.785 5.106 4.320 0.002 0.000 0.323 152 A C 0.807 178.506 177.584 0.191 0.000 1.107 152 A CA -1.021 51.097 52.037 0.134 0.000 0.883 152 A CB 0.576 19.653 19.000 0.127 0.000 1.251 152 A HN 0.889 nan 8.150 nan 0.000 0.502 153 L N -1.148 120.173 121.223 0.164 0.000 2.586 153 L HA 0.255 4.596 4.340 0.002 0.000 0.204 153 L C 0.807 177.795 176.870 0.198 0.000 1.053 153 L CA 0.305 55.204 54.840 0.099 0.000 0.856 153 L CB -0.175 41.888 42.059 0.006 0.000 1.192 153 L HN 0.687 nan 8.230 nan 0.000 0.484 154 E N 1.038 121.306 120.200 0.113 0.000 2.318 154 E HA 0.287 4.638 4.350 0.002 0.000 0.265 154 E C -1.025 175.591 176.600 0.027 0.000 1.069 154 E CA -0.748 55.620 56.400 -0.052 0.000 0.893 154 E CB 2.140 31.756 29.700 -0.140 0.000 1.076 154 E HN -0.095 nan 8.360 nan 0.000 0.414 155 L N 2.335 123.498 121.223 -0.101 0.000 2.380 155 L HA 0.161 4.503 4.340 0.002 0.000 0.273 155 L C -0.805 175.898 176.870 -0.279 0.000 1.138 155 L CA 0.430 54.915 54.840 -0.590 0.000 0.832 155 L CB 0.454 42.202 42.059 -0.518 0.000 1.124 155 L HN 0.433 nan 8.230 nan 0.000 0.454 156 M N 5.740 125.145 119.600 -0.325 0.000 2.383 156 M HA 0.457 4.939 4.480 0.002 0.000 0.325 156 M C -0.920 175.290 176.300 -0.149 0.000 1.092 156 M CA -0.544 54.662 55.300 -0.156 0.000 0.961 156 M CB 1.470 34.014 32.600 -0.094 0.000 1.672 156 M HN 0.421 nan 8.290 nan 0.000 0.438 157 V N 4.647 124.507 119.914 -0.090 0.000 2.735 157 V HA 0.731 4.852 4.120 0.002 0.000 0.310 157 V C -1.836 174.254 176.094 -0.006 0.000 1.061 157 V CA -0.813 61.453 62.300 -0.057 0.000 0.913 157 V CB 2.535 34.312 31.823 -0.077 0.000 1.005 157 V HN 0.779 nan 8.190 nan 0.000 0.428 158 L N 5.660 126.905 121.223 0.036 0.000 2.365 158 L HA 0.579 4.920 4.340 0.002 0.000 0.273 158 L C -0.344 176.596 176.870 0.115 0.000 1.000 158 L CA 0.016 54.905 54.840 0.081 0.000 0.819 158 L CB 1.886 44.022 42.059 0.129 0.000 1.284 158 L HN 0.777 nan 8.230 nan 0.000 0.418 159 N N 3.595 122.373 118.700 0.130 0.000 2.437 159 N HA 0.589 5.330 4.740 0.002 0.000 0.259 159 N C -1.055 174.660 175.510 0.341 0.000 0.983 159 N CA -0.549 52.600 53.050 0.166 0.000 0.937 159 N CB 1.103 39.612 38.487 0.036 0.000 1.122 159 N HN 0.518 nan 8.380 nan 0.000 0.499 160 V N 1.874 122.017 119.914 0.381 0.000 2.919 160 V HA 0.746 4.867 4.120 0.002 0.000 0.316 160 V C -2.568 173.760 176.094 0.390 0.000 1.077 160 V CA -2.332 60.215 62.300 0.412 0.000 0.977 160 V CB 1.758 33.742 31.823 0.270 0.000 1.039 160 V HN 0.508 nan 8.190 nan 0.000 0.441 161 P HA 0.427 nan 4.420 nan 0.000 0.288 161 P C -1.039 176.166 177.300 -0.159 0.000 1.267 161 P CA -0.539 62.321 63.100 -0.400 0.000 0.815 161 P CB 1.795 33.171 31.700 -0.540 0.000 0.989 162 R N 2.215 122.619 120.500 -0.160 0.000 2.643 162 R HA 0.639 4.980 4.340 0.002 0.000 0.272 162 R C -0.902 175.323 176.300 -0.126 0.000 0.995 162 R CA -0.681 55.397 56.100 -0.037 0.000 1.032 162 R CB 0.518 30.787 30.300 -0.051 0.000 1.126 162 R HN 0.366 nan 8.270 nan 0.000 0.505 163 L N 2.053 123.214 121.223 -0.104 0.000 2.327 163 L HA 0.518 4.859 4.340 0.002 0.000 0.258 163 L C -0.287 176.506 176.870 -0.127 0.000 1.024 163 L CA -0.609 54.126 54.840 -0.176 0.000 0.825 163 L CB 1.914 43.773 42.059 -0.334 0.000 1.386 163 L HN 0.607 nan 8.230 nan 0.000 0.417 164 M N -0.178 119.342 119.600 -0.133 0.000 2.409 164 M HA 0.284 4.765 4.480 0.002 0.000 0.329 164 M C 1.147 177.389 176.300 -0.097 0.000 1.180 164 M CA -0.495 54.745 55.300 -0.101 0.000 1.053 164 M CB 1.663 34.203 32.600 -0.101 0.000 1.586 164 M HN 0.763 nan 8.290 nan 0.000 0.461 165 T N 0.038 114.553 114.554 -0.065 0.000 2.649 165 T HA -0.265 4.086 4.350 0.002 0.000 0.268 165 T C 1.547 176.204 174.700 -0.073 0.000 1.036 165 T CA 1.835 63.900 62.100 -0.060 0.000 1.157 165 T CB -0.256 68.590 68.868 -0.037 0.000 0.861 165 T HN 0.659 nan 8.240 nan 0.000 0.445 166 Q N 0.341 120.101 119.800 -0.068 0.000 2.062 166 Q HA -0.185 4.157 4.340 0.002 0.000 0.209 166 Q C 2.105 178.062 176.000 -0.071 0.000 0.996 166 Q CA 1.772 57.539 55.803 -0.060 0.000 0.859 166 Q CB -0.155 28.549 28.738 -0.055 0.000 0.920 166 Q HN 0.528 nan 8.270 nan 0.000 0.415 167 D N -0.696 119.647 120.400 -0.096 0.000 2.277 167 D HA -0.094 4.547 4.640 0.002 0.000 0.208 167 D C 1.781 177.980 176.300 -0.168 0.000 0.962 167 D CA 0.384 54.318 54.000 -0.110 0.000 0.865 167 D CB -0.198 40.529 40.800 -0.122 0.000 0.939 167 D HN 0.286 nan 8.370 nan 0.000 0.510 168 c N 0.702 119.168 118.600 -0.223 0.000 2.610 168 c HA 0.045 4.616 4.570 0.002 0.000 0.285 168 c C 1.226 175.251 174.090 -0.109 0.000 1.267 168 c CA -0.206 55.923 56.329 -0.333 0.000 1.716 168 c CB -0.979 41.370 42.510 -0.268 0.000 2.117 168 c HN 0.162 nan 8.230 nan 0.000 0.481 169 L N 2.890 124.074 121.223 -0.065 0.000 2.678 169 L HA 0.083 4.424 4.340 0.002 0.000 0.285 169 L C -1.114 175.750 176.870 -0.011 0.000 1.233 169 L CA -0.665 54.161 54.840 -0.022 0.000 0.920 169 L CB -0.812 41.232 42.059 -0.024 0.000 1.176 169 L HN 0.480 nan 8.230 nan 0.000 0.495 176 I N 2.181 122.758 120.570 0.012 0.000 2.294 176 I HA 0.108 4.279 4.170 0.002 0.000 0.295 176 I C 1.595 177.722 176.117 0.016 0.000 1.098 176 I CA 0.003 61.315 61.300 0.019 0.000 1.277 176 I CB -0.658 37.351 38.000 0.014 0.000 1.434 176 I HN 0.554 nan 8.210 nan 0.000 0.498 177 T N 2.759 117.331 114.554 0.030 0.000 2.793 177 T HA 0.160 4.511 4.350 0.002 0.000 0.299 177 T C 1.222 175.904 174.700 -0.030 0.000 1.038 177 T CA -0.509 61.603 62.100 0.021 0.000 0.948 177 T CB 0.959 69.878 68.868 0.084 0.000 1.231 177 T HN 0.631 nan 8.240 nan 0.000 0.538 178 E N -0.285 119.822 120.200 -0.155 0.000 2.511 178 E HA -0.083 4.268 4.350 0.002 0.000 0.196 178 E C 0.206 176.545 176.600 -0.436 0.000 1.066 178 E CA 0.596 56.807 56.400 -0.315 0.000 0.871 178 E CB -0.378 29.062 29.700 -0.434 0.000 0.863 178 E HN 0.801 nan 8.360 nan 0.000 0.520 179 Y N 0.537 120.854 120.300 0.028 0.000 2.524 179 Y HA 0.398 4.949 4.550 0.002 0.000 0.266 179 Y C 0.827 176.804 175.900 0.128 0.000 1.180 179 Y CA -0.005 58.138 58.100 0.073 0.000 1.244 179 Y CB 0.300 38.756 38.460 -0.007 0.000 1.125 179 Y HN -0.057 nan 8.280 nan 0.000 0.524 180 M N -0.692 119.025 119.600 0.196 0.000 2.704 180 M HA 0.560 5.041 4.480 0.002 0.000 0.284 180 M C -1.274 175.160 176.300 0.224 0.000 1.275 180 M CA -1.025 54.375 55.300 0.167 0.000 0.811 180 M CB 3.033 35.683 32.600 0.083 0.000 1.741 180 M HN -0.037 nan 8.290 nan 0.000 0.458 181 F N -1.466 118.526 119.950 0.070 0.000 2.831 181 F HA 0.888 5.416 4.527 0.002 0.000 0.318 181 F C -1.943 173.910 175.800 0.088 0.000 1.174 181 F CA -1.364 56.650 58.000 0.023 0.000 0.918 181 F CB 0.919 39.902 39.000 -0.028 0.000 1.364 181 F HN 0.614 nan 8.300 nan 0.000 0.475 182 c N 1.437 120.177 118.600 0.233 0.000 2.712 182 c HA 0.998 5.570 4.570 0.002 0.000 0.308 182 c C -0.506 173.720 174.090 0.227 0.000 1.201 182 c CA -0.349 56.066 56.329 0.142 0.000 1.554 182 c CB 0.933 43.427 42.510 -0.027 0.000 2.117 182 c HN 1.163 nan 8.230 nan 0.000 0.480 183 A N 1.558 124.559 122.820 0.302 0.000 2.456 183 A HA 0.729 5.050 4.320 0.002 0.000 0.288 183 A C -1.595 176.229 177.584 0.400 0.000 1.042 183 A CA -0.387 51.815 52.037 0.274 0.000 0.738 183 A CB 0.471 19.607 19.000 0.227 0.000 1.266 183 A HN 0.737 nan 8.150 nan 0.000 0.407 184 Y N 1.072 121.487 120.300 0.191 0.000 2.354 184 Y HA 0.434 4.985 4.550 0.002 0.000 0.322 184 Y C 1.644 177.386 175.900 -0.264 0.000 1.253 184 Y CA 0.431 58.565 58.100 0.058 0.000 1.272 184 Y CB 1.689 40.195 38.460 0.077 0.000 1.255 184 Y HN 0.715 nan 8.280 nan 0.000 0.500 185 S N -1.681 113.879 115.700 -0.234 0.000 2.523 185 S HA -0.017 4.454 4.470 0.002 0.000 0.217 185 S C 0.112 174.633 174.600 -0.132 0.000 0.996 185 S CA -0.167 57.776 58.200 -0.429 0.000 0.921 185 S CB -0.201 62.636 63.200 -0.604 0.000 0.829 185 S HN 0.718 nan 8.310 nan 0.000 0.495 186 D N 2.669 123.054 120.400 -0.025 0.000 3.085 186 D HA 0.242 4.883 4.640 0.002 0.000 0.243 186 D C 0.848 177.151 176.300 0.005 0.000 1.232 186 D CA -0.400 53.603 54.000 0.004 0.000 0.913 186 D CB -0.912 39.908 40.800 0.033 0.000 1.108 186 D HN 0.316 nan 8.370 nan 0.000 0.468 187 G N 2.007 110.806 108.800 -0.002 0.000 2.394 187 G HA2 -0.338 3.624 3.960 0.002 0.000 0.264 187 G HA3 -0.338 3.624 3.960 0.002 0.000 0.264 187 G C 0.233 175.133 174.900 0.001 0.000 0.282 187 G CA 0.094 45.198 45.100 0.006 0.000 1.090 187 G HN 0.501 nan 8.290 nan 0.000 0.486 188 K N 1.353 121.713 120.400 -0.067 0.000 2.569 188 K HA 0.190 4.511 4.320 0.002 0.000 0.280 188 K C 0.211 176.913 176.600 0.171 0.000 0.984 188 K CA 0.987 57.266 56.287 -0.013 0.000 1.064 188 K CB 0.394 32.760 32.500 -0.224 0.000 0.866 188 K HN 0.700 nan 8.250 nan 0.000 0.492 189 D N -0.404 120.095 120.400 0.165 0.000 2.808 189 D HA 0.090 4.731 4.640 0.002 0.000 0.294 189 D C -1.081 175.325 176.300 0.177 0.000 1.278 189 D CA -0.340 53.785 54.000 0.210 0.000 0.756 189 D CB 0.842 41.735 40.800 0.154 0.000 1.271 189 D HN 0.399 nan 8.370 nan 0.000 0.425 190 S N -0.403 115.415 115.700 0.197 0.000 2.661 190 S HA 0.763 5.234 4.470 0.002 0.000 0.265 190 S C -0.046 174.615 174.600 0.101 0.000 1.225 190 S CA -0.477 57.821 58.200 0.163 0.000 0.986 190 S CB 1.349 64.662 63.200 0.188 0.000 1.008 190 S HN 0.780 nan 8.310 nan 0.000 0.565 191 c N -0.582 118.067 118.600 0.082 0.000 3.284 191 c HA 0.556 5.127 4.570 0.002 0.000 0.348 191 c C -0.912 173.221 174.090 0.071 0.000 1.448 191 c CA -0.873 55.496 56.329 0.067 0.000 1.223 191 c CB 1.115 43.659 42.510 0.058 0.000 1.588 191 c HN 1.151 nan 8.230 nan 0.000 0.451 192 K N 0.778 121.219 120.400 0.067 0.000 2.489 192 K HA 0.409 4.730 4.320 0.002 0.000 0.278 192 K C 1.046 177.685 176.600 0.064 0.000 1.000 192 K CA 1.748 58.078 56.287 0.072 0.000 1.012 192 K CB 0.036 32.575 32.500 0.064 0.000 0.903 192 K HN 1.588 nan 8.250 nan 0.000 0.485 193 G N 3.517 112.354 108.800 0.061 0.000 2.259 193 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 193 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 193 G C 0.432 175.382 174.900 0.083 0.000 1.001 193 G CA 0.255 45.394 45.100 0.066 0.000 0.627 193 G HN 0.787 nan 8.290 nan 0.000 0.501 194 D N 1.064 121.511 120.400 0.077 0.000 2.354 194 D HA 0.166 4.807 4.640 0.002 0.000 0.209 194 D C 1.111 177.449 176.300 0.064 0.000 1.015 194 D CA 0.643 54.691 54.000 0.080 0.000 0.867 194 D CB 0.205 41.056 40.800 0.084 0.000 0.933 194 D HN 0.358 nan 8.370 nan 0.000 0.520 195 S N 0.033 115.759 115.700 0.042 0.000 2.643 195 S HA 0.149 4.620 4.470 0.002 0.000 0.310 195 S C 1.617 176.176 174.600 -0.068 0.000 1.253 195 S CA 0.907 59.102 58.200 -0.010 0.000 1.047 195 S CB 0.689 63.865 63.200 -0.041 0.000 0.767 195 S HN 0.537 nan 8.310 nan 0.000 0.498 196 G N 2.397 111.152 108.800 -0.075 0.000 2.363 196 G HA2 -0.231 3.730 3.960 0.002 0.000 0.238 196 G HA3 -0.231 3.730 3.960 0.002 0.000 0.238 196 G C 0.558 175.499 174.900 0.069 0.000 1.062 196 G CA 0.250 45.326 45.100 -0.040 0.000 0.629 196 G HN 1.231 nan 8.290 nan 0.000 0.514 197 G N 1.711 110.567 108.800 0.093 0.000 2.712 197 G HA2 0.481 4.442 3.960 0.002 0.000 0.258 197 G HA3 0.481 4.442 3.960 0.002 0.000 0.258 197 G C -1.567 173.453 174.900 0.200 0.000 1.241 197 G CA 0.332 45.518 45.100 0.144 0.000 0.923 197 G HN 0.569 nan 8.290 nan 0.000 0.548 198 P HA 0.225 nan 4.420 nan 0.000 0.283 198 P C -1.228 176.260 177.300 0.312 0.000 1.278 198 P CA -0.391 62.873 63.100 0.273 0.000 0.834 198 P CB 1.803 33.672 31.700 0.281 0.000 1.150 199 H N 0.289 119.490 119.070 0.219 0.000 3.013 199 H HA 0.613 5.171 4.556 0.002 0.000 0.326 199 H C -1.906 173.542 175.328 0.200 0.000 0.973 199 H CA -0.585 55.568 56.048 0.176 0.000 1.369 199 H CB 1.073 30.914 29.762 0.131 0.000 1.598 199 H HN 0.502 nan 8.280 nan 0.000 0.518 200 A N 4.418 127.344 122.820 0.177 0.000 2.330 200 A HA 0.547 4.868 4.320 0.002 0.000 0.313 200 A C -0.412 177.423 177.584 0.419 0.000 1.124 200 A CA -0.661 51.558 52.037 0.304 0.000 0.774 200 A CB 1.014 20.177 19.000 0.271 0.000 1.198 200 A HN 0.623 nan 8.150 nan 0.000 0.465 201 T N 1.638 116.414 114.554 0.370 0.000 2.829 201 T HA 0.406 4.757 4.350 0.002 0.000 0.282 201 T C -0.536 174.218 174.700 0.089 0.000 0.990 201 T CA 0.072 62.310 62.100 0.230 0.000 1.028 201 T CB 0.609 69.566 68.868 0.147 0.000 0.951 201 T HN 0.676 nan 8.240 nan 0.000 0.460 202 H N 2.118 120.925 119.070 -0.439 0.000 2.597 202 H HA 0.440 4.997 4.556 0.002 0.000 0.303 202 H C -1.631 173.527 175.328 -0.282 0.000 1.057 202 H CA -0.622 54.827 56.048 -0.999 0.000 1.261 202 H CB 0.108 28.821 29.762 -1.749 0.000 1.397 202 H HN 0.592 nan 8.280 nan 0.000 0.461 203 Y N 4.790 124.831 120.300 -0.432 0.000 2.331 203 Y HA 0.273 4.825 4.550 0.003 0.000 0.334 203 Y C 0.157 175.913 175.900 -0.240 0.000 0.960 203 Y CA -1.144 56.830 58.100 -0.211 0.000 1.130 203 Y CB 0.613 39.074 38.460 0.002 0.000 1.164 203 Y HN 0.869 nan 8.280 nan 0.000 0.458 204 R N 4.294 124.325 120.500 -0.781 0.000 3.301 204 R HA -0.258 4.083 4.340 0.002 0.000 0.249 204 R C 0.969 177.064 176.300 -0.343 0.000 0.964 204 R CA 1.195 56.971 56.100 -0.540 0.000 0.653 204 R CB -1.733 28.240 30.300 -0.545 0.000 1.043 204 R HN 1.296 nan 8.270 nan 0.000 0.454 205 G N -2.203 106.282 108.800 -0.525 0.000 2.195 205 G HA2 -0.269 3.692 3.960 0.002 0.000 0.224 205 G HA3 -0.269 3.692 3.960 0.002 0.000 0.224 205 G C 0.182 174.998 174.900 -0.140 0.000 0.990 205 G CA 0.203 45.178 45.100 -0.207 0.000 0.639 205 G HN 0.417 nan 8.290 nan 0.000 0.514 206 T N -0.533 113.843 114.554 -0.296 0.000 2.906 206 T HA 0.619 4.970 4.350 0.002 0.000 0.295 206 T C -1.309 173.176 174.700 -0.358 0.000 1.075 206 T CA -0.447 61.543 62.100 -0.184 0.000 1.005 206 T CB 1.746 70.480 68.868 -0.223 0.000 1.136 206 T HN 0.311 nan 8.240 nan 0.000 0.498 207 W N 1.154 122.250 121.300 -0.339 0.000 2.632 207 W HA 0.701 5.361 4.660 0.001 0.000 0.328 207 W C -1.090 175.087 176.519 -0.570 0.000 1.044 207 W CA -0.582 56.600 57.345 -0.272 0.000 1.225 207 W CB 0.861 30.108 29.460 -0.356 0.000 1.396 207 W HN 0.553 nan 8.180 nan 0.000 0.499 208 Y N 1.594 121.957 120.300 0.106 0.000 2.602 208 Y HA 0.558 5.109 4.550 0.002 0.000 0.342 208 Y C -0.466 175.467 175.900 0.054 0.000 1.029 208 Y CA -1.645 56.492 58.100 0.061 0.000 1.080 208 Y CB 1.017 39.556 38.460 0.132 0.000 1.284 208 Y HN 0.141 nan 8.280 nan 0.000 0.485 209 L N 1.711 123.051 121.223 0.196 0.000 2.268 209 L HA 0.356 4.697 4.340 0.002 0.000 0.289 209 L C 0.749 177.754 176.870 0.224 0.000 1.064 209 L CA 0.307 55.253 54.840 0.176 0.000 0.824 209 L CB 0.180 42.322 42.059 0.139 0.000 1.202 209 L HN 0.870 nan 8.230 nan 0.000 0.433 210 T N 0.722 115.434 114.554 0.263 0.000 3.040 210 T HA 0.517 4.868 4.350 0.002 0.000 0.252 210 T C 0.724 175.557 174.700 0.223 0.000 1.064 210 T CA 0.303 62.503 62.100 0.167 0.000 1.110 210 T CB 0.198 69.129 68.868 0.106 0.000 0.921 210 T HN 0.668 nan 8.240 nan 0.000 0.480 211 G N 0.363 109.371 108.800 0.347 0.000 2.684 211 G HA2 0.652 4.613 3.960 0.002 0.000 0.290 211 G HA3 0.652 4.613 3.960 0.002 0.000 0.290 211 G C -1.904 173.222 174.900 0.377 0.000 1.425 211 G CA -1.082 44.258 45.100 0.401 0.000 0.822 211 G HN 0.336 nan 8.290 nan 0.000 0.482 212 I N 0.853 121.619 120.570 0.326 0.000 2.418 212 I HA 0.252 4.423 4.170 0.002 0.000 0.287 212 I C 0.079 176.351 176.117 0.258 0.000 1.008 212 I CA -1.055 60.398 61.300 0.255 0.000 1.104 212 I CB 2.216 40.296 38.000 0.133 0.000 1.264 212 I HN 0.123 nan 8.210 nan 0.000 0.438 213 V N 5.423 125.499 119.914 0.270 0.000 2.452 213 V HA -0.055 4.066 4.120 0.002 0.000 0.286 213 V C 0.761 176.838 176.094 -0.027 0.000 0.995 213 V CA 0.749 63.096 62.300 0.078 0.000 1.116 213 V CB 0.248 32.152 31.823 0.136 0.000 0.954 213 V HN 0.863 nan 8.190 nan 0.000 0.473 214 S N 5.656 121.278 115.700 -0.130 0.000 2.718 214 S HA 0.638 5.109 4.470 0.002 0.000 0.292 214 S C -0.880 173.821 174.600 0.170 0.000 1.125 214 S CA -0.744 57.506 58.200 0.082 0.000 1.013 214 S CB 1.065 64.315 63.200 0.085 0.000 1.192 214 S HN 0.805 nan 8.310 nan 0.000 0.535 215 W N 1.201 122.485 121.300 -0.027 0.000 2.394 215 W HA 0.745 5.406 4.660 0.002 0.000 0.312 215 W C -0.404 176.047 176.519 -0.112 0.000 0.981 215 W CA -2.278 55.002 57.345 -0.108 0.000 1.519 215 W CB -0.782 28.530 29.460 -0.247 0.000 1.304 215 W HN 0.665 nan 8.180 nan 0.000 0.412 216 G N 2.670 111.478 108.800 0.014 0.000 2.723 216 G HA2 0.516 4.478 3.960 0.002 0.000 0.295 216 G HA3 0.516 4.478 3.960 0.002 0.000 0.295 216 G C -0.860 174.018 174.900 -0.037 0.000 1.464 216 G CA -0.543 44.520 45.100 -0.061 0.000 1.012 216 G HN 0.549 nan 8.290 nan 0.000 0.522 220 c N 1.710 120.302 118.600 -0.013 0.000 2.311 220 c HA 0.489 5.060 4.570 0.002 0.000 0.369 220 c C -0.202 173.893 174.090 0.008 0.000 1.052 220 c CA 0.929 57.267 56.329 0.016 0.000 0.580 220 c CB -1.522 41.002 42.510 0.024 0.000 1.492 220 c HN 0.943 nan 8.230 nan 0.000 0.786 221 T N -0.192 114.358 114.554 -0.006 0.000 2.648 221 T HA 0.460 4.811 4.350 0.002 0.000 0.300 221 T C -1.235 173.480 174.700 0.026 0.000 1.751 221 T CA -0.455 61.627 62.100 -0.029 0.000 0.959 221 T CB 1.157 69.938 68.868 -0.145 0.000 1.888 221 T HN 0.494 nan 8.240 nan 0.000 0.480 222 V N 0.972 120.924 119.914 0.063 0.000 2.513 222 V HA 0.683 4.804 4.120 0.002 0.000 0.299 222 V C 1.111 177.309 176.094 0.173 0.000 1.035 222 V CA 0.525 62.865 62.300 0.068 0.000 0.889 222 V CB 0.823 32.668 31.823 0.037 0.000 0.988 222 V HN 1.590 nan 8.190 nan 0.000 0.440 223 G N 3.310 112.117 108.800 0.012 0.000 2.136 223 G HA2 -0.189 3.772 3.960 0.002 0.000 0.242 223 G HA3 -0.189 3.772 3.960 0.002 0.000 0.242 223 G C -0.197 174.446 174.900 -0.428 0.000 0.989 223 G CA 0.401 45.418 45.100 -0.138 0.000 0.682 223 G HN 0.868 nan 8.290 nan 0.000 0.522 224 H N -1.712 117.233 119.070 -0.209 0.000 2.946 224 H HA 0.797 5.354 4.556 0.002 0.000 0.365 224 H C -0.529 174.584 175.328 -0.359 0.000 1.197 224 H CA -0.732 55.232 56.048 -0.141 0.000 1.131 224 H CB 1.319 31.061 29.762 -0.034 0.000 1.849 224 H HN 0.112 nan 8.280 nan 0.000 0.555 225 F N -0.730 119.321 119.950 0.168 0.000 2.611 225 F HA 0.597 5.125 4.527 0.002 0.000 0.324 225 F C 0.920 176.799 175.800 0.132 0.000 1.061 225 F CA -0.898 57.186 58.000 0.141 0.000 0.954 225 F CB 1.681 40.743 39.000 0.104 0.000 1.301 225 F HN 0.620 nan 8.300 nan 0.000 0.482 226 G N 0.535 109.564 108.800 0.381 0.000 2.377 226 G HA2 0.539 4.500 3.960 0.002 0.000 0.299 226 G HA3 0.539 4.500 3.960 0.002 0.000 0.299 226 G C -1.400 173.576 174.900 0.126 0.000 1.150 226 G CA -0.481 44.729 45.100 0.185 0.000 0.847 226 G HN 0.430 nan 8.290 nan 0.000 0.501 227 V N 1.851 121.678 119.914 -0.145 0.000 2.472 227 V HA 0.475 4.596 4.120 0.002 0.000 0.290 227 V C -0.788 174.942 176.094 -0.607 0.000 1.037 227 V CA -0.522 61.662 62.300 -0.193 0.000 0.908 227 V CB 0.850 32.625 31.823 -0.079 0.000 0.985 227 V HN 0.641 nan 8.190 nan 0.000 0.454 228 Y N 0.807 120.835 120.300 -0.452 0.000 2.598 228 Y HA 0.544 5.095 4.550 0.002 0.000 0.340 228 Y C 0.725 176.416 175.900 -0.348 0.000 1.038 228 Y CA -0.867 56.930 58.100 -0.505 0.000 1.100 228 Y CB 1.795 39.633 38.460 -1.037 0.000 1.281 228 Y HN 0.506 nan 8.280 nan 0.000 0.488 229 T N 2.066 116.643 114.554 0.037 0.000 2.889 229 T HA 0.286 4.638 4.350 0.002 0.000 0.291 229 T C -0.116 174.778 174.700 0.323 0.000 0.995 229 T CA -0.718 61.473 62.100 0.152 0.000 1.092 229 T CB 0.392 69.313 68.868 0.088 0.000 0.954 229 T HN 0.346 nan 8.240 nan 0.000 0.506 230 R N 2.893 123.660 120.500 0.446 0.000 2.210 230 R HA 0.274 4.615 4.340 0.002 0.000 0.338 230 R C 0.915 177.491 176.300 0.460 0.000 1.062 230 R CA -0.240 56.165 56.100 0.509 0.000 0.902 230 R CB 0.235 30.759 30.300 0.372 0.000 1.050 230 R HN 0.496 nan 8.270 nan 0.000 0.461 231 V N 2.747 122.888 119.914 0.378 0.000 2.358 231 V HA -0.276 3.845 4.120 0.002 0.000 0.246 231 V C 2.270 178.569 176.094 0.342 0.000 1.047 231 V CA 2.116 64.644 62.300 0.380 0.000 1.035 231 V CB -0.434 31.549 31.823 0.267 0.000 0.658 231 V HN 0.945 nan 8.190 nan 0.000 0.452 232 S N 0.440 116.258 115.700 0.197 0.000 2.414 232 S HA -0.404 4.067 4.470 0.002 0.000 0.241 232 S C 1.796 176.469 174.600 0.122 0.000 1.079 232 S CA 1.947 60.218 58.200 0.117 0.000 1.087 232 S CB -0.729 62.483 63.200 0.021 0.000 0.927 232 S HN 0.657 nan 8.310 nan 0.000 0.456 233 Q N 0.001 119.866 119.800 0.108 0.000 2.439 233 Q HA -0.020 4.321 4.340 0.002 0.000 0.211 233 Q C 0.853 176.786 176.000 -0.113 0.000 0.978 233 Q CA 1.132 56.923 55.803 -0.019 0.000 0.897 233 Q CB -0.310 28.392 28.738 -0.059 0.000 0.956 233 Q HN 0.921 nan 8.270 nan 0.000 0.483 234 Y N -1.595 118.884 120.300 0.298 0.000 2.500 234 Y HA 0.215 4.766 4.550 0.002 0.000 0.246 234 Y C 1.776 177.878 175.900 0.336 0.000 1.146 234 Y CA -0.508 57.798 58.100 0.345 0.000 1.230 234 Y CB 0.143 38.720 38.460 0.194 0.000 1.214 234 Y HN -0.070 nan 8.280 nan 0.000 0.526 235 I N 0.670 121.446 120.570 0.342 0.000 2.087 235 I HA -0.384 3.787 4.170 0.002 0.000 0.240 235 I C 2.008 178.261 176.117 0.227 0.000 1.054 235 I CA 1.805 63.251 61.300 0.244 0.000 1.311 235 I CB -0.222 37.879 38.000 0.168 0.000 1.024 235 I HN 0.202 nan 8.210 nan 0.000 0.402 236 E N 0.330 120.654 120.200 0.207 0.000 2.082 236 E HA -0.333 4.018 4.350 0.002 0.000 0.215 236 E C 1.669 178.398 176.600 0.215 0.000 1.048 236 E CA 2.068 58.567 56.400 0.166 0.000 0.869 236 E CB -1.061 28.720 29.700 0.134 0.000 0.773 236 E HN 0.606 nan 8.360 nan 0.000 0.466 237 W N 1.396 122.772 121.300 0.126 0.000 2.317 237 W HA -0.182 4.479 4.660 0.002 0.000 0.318 237 W C 1.987 178.549 176.519 0.071 0.000 1.227 237 W CA 2.014 59.452 57.345 0.155 0.000 1.269 237 W CB -0.445 29.248 29.460 0.389 0.000 1.155 237 W HN 0.028 nan 8.180 nan 0.000 0.484 238 L N -0.042 121.349 121.223 0.280 0.000 1.955 238 L HA -0.324 4.017 4.340 0.002 0.000 0.213 238 L C 2.705 179.442 176.870 -0.222 0.000 1.072 238 L CA 1.973 56.771 54.840 -0.069 0.000 0.755 238 L CB -1.549 40.550 42.059 0.066 0.000 0.888 238 L HN 0.087 nan 8.230 nan 0.000 0.432 239 Q N 0.114 119.860 119.800 -0.089 0.000 2.082 239 Q HA -0.329 4.012 4.340 0.002 0.000 0.211 239 Q C 2.293 178.202 176.000 -0.151 0.000 1.002 239 Q CA 2.233 57.969 55.803 -0.112 0.000 0.868 239 Q CB -0.299 28.425 28.738 -0.023 0.000 0.931 239 Q HN 0.378 nan 8.270 nan 0.000 0.414 240 K N 0.776 121.102 120.400 -0.123 0.000 2.032 240 K HA -0.177 4.144 4.320 0.002 0.000 0.209 240 K C 2.077 178.548 176.600 -0.215 0.000 1.048 240 K CA 1.171 57.379 56.287 -0.132 0.000 0.927 240 K CB -0.118 32.324 32.500 -0.097 0.000 0.712 240 K HN 0.169 nan 8.250 nan 0.000 0.441 241 L N 0.433 121.442 121.223 -0.356 0.000 2.046 241 L HA -0.161 4.180 4.340 0.002 0.000 0.208 241 L C 2.576 179.211 176.870 -0.392 0.000 1.077 241 L CA 1.174 55.761 54.840 -0.422 0.000 0.747 241 L CB -0.316 41.344 42.059 -0.666 0.000 0.896 241 L HN 0.295 nan 8.230 nan 0.000 0.432 242 M N -0.649 118.624 119.600 -0.546 0.000 2.629 242 M HA -0.148 4.333 4.480 0.002 0.000 0.257 242 M C 1.371 177.604 176.300 -0.112 0.000 1.071 242 M CA 1.431 56.386 55.300 -0.575 0.000 1.077 242 M CB -0.217 31.948 32.600 -0.725 0.000 1.423 242 M HN 0.221 nan 8.290 nan 0.000 0.508 243 R N -1.253 119.190 120.500 -0.095 0.000 2.508 243 R HA 0.241 4.582 4.340 0.002 0.000 0.300 243 R C 0.153 176.449 176.300 -0.008 0.000 0.970 243 R CA -0.212 55.879 56.100 -0.016 0.000 1.102 243 R CB 0.666 30.948 30.300 -0.029 0.000 1.246 243 R HN 0.088 nan 8.270 nan 0.000 0.539 244 S N 0.862 116.550 115.700 -0.020 0.000 2.681 244 S HA 0.205 4.676 4.470 0.002 0.000 0.270 244 S C 0.016 174.627 174.600 0.018 0.000 1.209 244 S CA -0.693 57.498 58.200 -0.015 0.000 0.988 244 S CB 1.179 64.351 63.200 -0.047 0.000 1.006 244 S HN 0.015 nan 8.310 nan 0.000 0.558 245 E N 1.918 122.122 120.200 0.007 0.000 2.383 245 E HA 0.266 4.617 4.350 0.002 0.000 0.264 245 E C -2.420 174.189 176.600 0.016 0.000 1.050 245 E CA -1.496 54.911 56.400 0.012 0.000 0.896 245 E CB -0.254 29.446 29.700 -0.001 0.000 0.982 245 E HN 0.212 nan 8.360 nan 0.000 0.424 246 P HA -0.055 nan 4.420 nan 0.000 0.263 246 P C -0.639 176.653 177.300 -0.013 0.000 1.168 246 P CA 0.507 63.606 63.100 -0.001 0.000 0.759 246 P CB 0.535 32.218 31.700 -0.029 0.000 0.782 247 R N 3.699 124.188 120.500 -0.018 0.000 2.939 247 R HA 0.593 4.934 4.340 0.002 0.000 0.254 247 R C -2.314 173.963 176.300 -0.038 0.000 1.123 247 R CA -2.075 54.010 56.100 -0.026 0.000 1.020 247 R CB 0.399 30.685 30.300 -0.025 0.000 1.206 247 R HN 0.290 nan 8.270 nan 0.000 0.491 248 P HA 0.364 nan 4.420 nan 0.000 0.226 248 P C -1.019 176.240 177.300 -0.067 0.000 1.832 248 P CA -0.282 62.788 63.100 -0.050 0.000 1.092 248 P CB 0.723 32.400 31.700 -0.040 0.000 1.873 249 G N -0.003 108.748 108.800 -0.082 0.000 2.556 249 G HA2 0.315 4.276 3.960 0.002 0.000 0.294 249 G HA3 0.315 4.276 3.960 0.002 0.000 0.294 249 G C 0.019 174.834 174.900 -0.143 0.000 1.516 249 G CA -0.584 44.442 45.100 -0.124 0.000 0.824 249 G HN -0.014 nan 8.290 nan 0.000 0.535 250 V N 0.450 120.235 119.914 -0.215 0.000 2.326 250 V HA 0.221 4.342 4.120 0.002 0.000 0.238 250 V C 1.204 177.134 176.094 -0.274 0.000 1.038 250 V CA 0.911 63.102 62.300 -0.181 0.000 1.032 250 V CB -0.495 31.240 31.823 -0.146 0.000 0.675 250 V HN 0.608 nan 8.190 nan 0.000 0.467 251 L N 1.062 121.945 121.223 -0.567 0.000 2.350 251 L HA 0.608 4.949 4.340 0.002 0.000 0.275 251 L C -0.742 175.977 176.870 -0.251 0.000 1.099 251 L CA 0.042 54.591 54.840 -0.486 0.000 0.808 251 L CB 1.226 42.845 42.059 -0.733 0.000 1.149 251 L HN 0.190 nan 8.230 nan 0.000 0.442 252 L N 5.013 126.160 121.223 -0.126 0.000 2.422 252 L HA 0.593 4.934 4.340 0.002 0.000 0.264 252 L C -1.066 175.812 176.870 0.012 0.000 0.984 252 L CA -0.348 54.456 54.840 -0.060 0.000 0.819 252 L CB 1.917 43.946 42.059 -0.051 0.000 1.330 252 L HN 0.641 nan 8.230 nan 0.000 0.410 253 R N 4.202 124.729 120.500 0.046 0.000 2.312 253 R HA 0.719 5.061 4.340 0.002 0.000 0.310 253 R C -0.704 175.689 176.300 0.155 0.000 1.064 253 R CA -0.705 55.469 56.100 0.123 0.000 0.983 253 R CB 1.392 31.757 30.300 0.108 0.000 1.139 253 R HN 0.716 nan 8.270 nan 0.000 0.536 254 A N 4.568 127.532 122.820 0.241 0.000 2.366 254 A HA 0.389 4.710 4.320 0.002 0.000 0.272 254 A C -2.124 175.703 177.584 0.405 0.000 1.135 254 A CA -1.637 50.550 52.037 0.249 0.000 0.804 254 A CB 0.097 19.164 19.000 0.112 0.000 1.064 254 A HN 0.356 nan 8.150 nan 0.000 0.499 255 P HA -0.027 nan 4.420 nan 0.000 0.264 255 P C -0.904 176.670 177.300 0.456 0.000 1.156 255 P CA 1.179 64.439 63.100 0.266 0.000 0.756 255 P CB -0.011 31.784 31.700 0.158 0.000 0.764 256 F N 4.775 124.784 119.950 0.098 0.000 2.573 256 F HA 0.521 5.049 4.527 0.002 0.000 0.316 256 F C -2.452 173.292 175.800 -0.093 0.000 1.148 256 F CA -2.532 55.411 58.000 -0.094 0.000 0.940 256 F CB 1.051 39.762 39.000 -0.481 0.000 1.214 256 F HN 0.230 nan 8.300 nan 0.000 0.448 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.330 63.100 -1.284 0.000 0.800 257 P CB 0.000 31.189 31.700 -0.852 0.000 0.726