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 1op3_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.622 176.600 0.037 0.000 1.382 1 E CA 0.000 56.412 56.400 0.021 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 V N 3.124 123.047 119.914 0.014 0.000 2.655 2 V HA 0.047 4.167 4.120 -0.000 0.000 0.300 2 V C 0.009 176.137 176.094 0.056 0.000 1.044 2 V CA 0.775 63.091 62.300 0.027 0.000 1.095 2 V CB 0.932 32.646 31.823 -0.182 0.000 0.952 2 V HN 0.579 nan 8.190 nan 0.000 0.485 3 Q N 4.107 124.001 119.800 0.157 0.000 2.379 3 Q HA 0.714 5.054 4.340 -0.000 0.000 0.278 3 Q C -1.820 174.287 176.000 0.178 0.000 1.068 3 Q CA -0.856 55.024 55.803 0.128 0.000 0.816 3 Q CB 2.738 31.529 28.738 0.088 0.000 1.387 3 Q HN 0.494 nan 8.270 nan 0.000 0.413 4 L N 0.654 121.950 121.223 0.122 0.000 2.388 4 L HA 0.778 5.117 4.340 -0.000 0.000 0.264 4 L C -1.231 175.684 176.870 0.076 0.000 0.998 4 L CA -0.865 54.027 54.840 0.087 0.000 0.817 4 L CB 2.276 44.367 42.059 0.054 0.000 1.338 4 L HN 0.404 nan 8.230 nan 0.000 0.414 5 V N 1.267 121.217 119.914 0.060 0.000 2.612 5 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 5 V C -1.048 175.101 176.094 0.091 0.000 1.059 5 V CA -0.315 62.034 62.300 0.081 0.000 0.886 5 V CB 1.965 33.833 31.823 0.075 0.000 1.007 5 V HN 0.803 nan 8.190 nan 0.000 0.426 6 E N 3.869 124.142 120.200 0.121 0.000 2.343 6 E HA 0.663 5.013 4.350 -0.000 0.000 0.269 6 E C -0.093 176.584 176.600 0.128 0.000 1.047 6 E CA -0.060 56.446 56.400 0.177 0.000 0.874 6 E CB 1.447 31.305 29.700 0.262 0.000 1.033 6 E HN 0.883 nan 8.360 nan 0.000 0.409 7 S N 0.186 115.956 115.700 0.117 0.000 2.632 7 S HA 0.780 5.250 4.470 -0.000 0.000 0.289 7 S C 0.706 175.318 174.600 0.020 0.000 1.115 7 S CA -0.406 57.826 58.200 0.054 0.000 0.889 7 S CB 1.836 65.053 63.200 0.030 0.000 1.116 7 S HN 0.918 nan 8.310 nan 0.000 0.486 8 G N -0.090 108.701 108.800 -0.015 0.000 2.201 8 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.212 8 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.212 8 G C 0.653 175.501 174.900 -0.087 0.000 0.994 8 G CA -0.017 45.048 45.100 -0.058 0.000 0.644 8 G HN 1.437 nan 8.290 nan 0.000 0.508 9 G N -0.286 108.477 108.800 -0.063 0.000 2.750 9 G HA2 0.658 4.618 3.960 -0.000 0.000 0.250 9 G HA3 0.658 4.618 3.960 -0.000 0.000 0.250 9 G C 0.838 175.699 174.900 -0.065 0.000 1.230 9 G CA 1.430 46.488 45.100 -0.070 0.000 0.883 9 G HN 1.895 nan 8.290 nan 0.000 0.573 10 G N -1.752 107.013 108.800 -0.058 0.000 2.332 10 G HA2 0.361 4.321 3.960 -0.000 0.000 0.265 10 G HA3 0.361 4.321 3.960 -0.000 0.000 0.265 10 G C -1.655 173.215 174.900 -0.050 0.000 1.329 10 G CA -0.846 44.224 45.100 -0.050 0.000 0.949 10 G HN 0.815 nan 8.290 nan 0.000 0.476 11 L N 0.616 121.806 121.223 -0.055 0.000 2.275 11 L HA 0.698 5.038 4.340 -0.000 0.000 0.288 11 L C 0.250 177.077 176.870 -0.072 0.000 1.046 11 L CA -0.524 54.284 54.840 -0.054 0.000 0.805 11 L CB 1.488 43.513 42.059 -0.056 0.000 1.193 11 L HN 0.512 nan 8.230 nan 0.000 0.426 12 V N 2.390 122.267 119.914 -0.061 0.000 2.735 12 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 12 V C -0.112 175.954 176.094 -0.047 0.000 1.061 12 V CA -1.282 60.978 62.300 -0.066 0.000 0.913 12 V CB 1.940 33.725 31.823 -0.064 0.000 1.005 12 V HN 0.565 nan 8.190 nan 0.000 0.428 13 K N 2.151 122.517 120.400 -0.057 0.000 2.185 13 K HA 0.655 4.975 4.320 -0.000 0.000 0.271 13 K C 0.345 176.977 176.600 0.053 0.000 1.013 13 K CA -0.177 56.105 56.287 -0.008 0.000 0.943 13 K CB 1.127 33.594 32.500 -0.055 0.000 0.998 13 K HN 0.920 nan 8.250 nan 0.000 0.468 14 A N 1.480 124.356 122.820 0.092 0.000 2.567 14 A HA 0.312 4.632 4.320 -0.000 0.000 0.240 14 A C 1.296 178.936 177.584 0.095 0.000 1.053 14 A CA 0.984 53.074 52.037 0.088 0.000 0.755 14 A CB -0.802 18.253 19.000 0.093 0.000 0.978 14 A HN 0.955 nan 8.150 nan 0.000 0.507 15 G N 1.489 110.331 108.800 0.070 0.000 2.217 15 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.246 15 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.246 15 G C 0.993 175.922 174.900 0.049 0.000 0.990 15 G CA 0.515 45.653 45.100 0.063 0.000 0.627 15 G HN 1.965 nan 8.290 nan 0.000 0.522 16 G N -0.255 108.568 108.800 0.039 0.000 2.588 16 G HA2 0.588 4.548 3.960 -0.000 0.000 0.281 16 G HA3 0.588 4.548 3.960 -0.000 0.000 0.281 16 G C 0.035 174.921 174.900 -0.024 0.000 1.236 16 G CA 0.752 45.857 45.100 0.009 0.000 0.969 16 G HN 0.937 nan 8.290 nan 0.000 0.504 17 S N -1.279 114.390 115.700 -0.052 0.000 2.568 17 S HA 0.687 5.157 4.470 -0.000 0.000 0.302 17 S C -1.086 173.434 174.600 -0.133 0.000 1.082 17 S CA -0.425 57.717 58.200 -0.096 0.000 1.009 17 S CB 1.779 64.926 63.200 -0.087 0.000 1.069 17 S HN 0.620 nan 8.310 nan 0.000 0.500 18 L N 2.178 123.280 121.223 -0.202 0.000 2.513 18 L HA 0.652 4.992 4.340 -0.000 0.000 0.261 18 L C -2.102 174.590 176.870 -0.297 0.000 0.945 18 L CA -0.303 54.400 54.840 -0.229 0.000 0.848 18 L CB 1.396 43.306 42.059 -0.249 0.000 1.334 18 L HN 0.667 nan 8.230 nan 0.000 0.407 19 I N 5.069 125.495 120.570 -0.239 0.000 2.404 19 I HA 0.500 4.670 4.170 -0.000 0.000 0.293 19 I C -0.607 175.379 176.117 -0.218 0.000 0.992 19 I CA -0.297 60.860 61.300 -0.239 0.000 1.149 19 I CB 1.581 39.488 38.000 -0.155 0.000 1.315 19 I HN 0.404 nan 8.210 nan 0.000 0.446 20 L N 4.992 126.033 121.223 -0.304 0.000 2.344 20 L HA 0.729 5.069 4.340 -0.000 0.000 0.272 20 L C 0.149 176.998 176.870 -0.035 0.000 1.035 20 L CA -0.473 54.220 54.840 -0.244 0.000 0.807 20 L CB 1.828 43.566 42.059 -0.535 0.000 1.237 20 L HN 0.740 nan 8.230 nan 0.000 0.442 21 S N -0.030 115.724 115.700 0.090 0.000 2.632 21 S HA 0.676 5.145 4.470 -0.000 0.000 0.289 21 S C -1.061 173.682 174.600 0.240 0.000 1.115 21 S CA -0.815 57.435 58.200 0.083 0.000 0.889 21 S CB 2.054 65.163 63.200 -0.151 0.000 1.116 21 S HN 0.737 nan 8.310 nan 0.000 0.486 22 c N 1.362 120.045 118.600 0.138 0.000 2.481 22 c HA 0.891 5.461 4.570 -0.000 0.000 0.324 22 c C 0.435 174.598 174.090 0.121 0.000 1.170 22 c CA 0.390 56.770 56.329 0.086 0.000 1.361 22 c CB 0.315 42.740 42.510 -0.142 0.000 1.977 22 c HN 1.293 nan 8.230 nan 0.000 0.459 23 G N 3.242 112.124 108.800 0.136 0.000 2.568 23 G HA2 0.809 4.769 3.960 -0.000 0.000 0.313 23 G HA3 0.809 4.769 3.960 -0.000 0.000 0.313 23 G C -0.703 174.149 174.900 -0.079 0.000 1.227 23 G CA -0.020 45.116 45.100 0.060 0.000 0.979 23 G HN 1.757 nan 8.290 nan 0.000 0.486 24 V N -2.739 117.044 119.914 -0.219 0.000 3.102 24 V HA 0.936 5.056 4.120 -0.000 0.000 0.312 24 V C -0.366 175.617 176.094 -0.185 0.000 1.135 24 V CA -0.905 61.261 62.300 -0.223 0.000 1.022 24 V CB 1.703 33.170 31.823 -0.592 0.000 1.056 24 V HN 0.753 nan 8.190 nan 0.000 0.436 25 S N 2.082 117.748 115.700 -0.056 0.000 2.538 25 S HA 0.630 5.100 4.470 -0.000 0.000 0.288 25 S C -0.108 174.546 174.600 0.091 0.000 1.108 25 S CA -0.372 57.820 58.200 -0.014 0.000 0.971 25 S CB 1.190 64.406 63.200 0.026 0.000 1.041 25 S HN 1.060 nan 8.310 nan 0.000 0.483 26 N N 0.513 119.239 118.700 0.044 0.000 2.850 26 N HA -0.163 4.576 4.740 -0.000 0.000 0.249 26 N C -0.585 175.064 175.510 0.231 0.000 1.060 26 N CA 1.645 54.760 53.050 0.107 0.000 0.825 26 N CB -1.686 36.862 38.487 0.101 0.000 1.132 26 N HN 0.735 nan 8.380 nan 0.000 0.564 27 F N -2.241 117.680 119.950 -0.048 0.000 2.741 27 F HA 0.724 5.251 4.527 -0.000 0.000 0.311 27 F C -0.938 174.836 175.800 -0.043 0.000 1.149 27 F CA -1.303 56.676 58.000 -0.034 0.000 0.930 27 F CB 0.994 39.969 39.000 -0.042 0.000 1.312 27 F HN -0.356 nan 8.300 nan 0.000 0.450 28 R N 2.705 123.167 120.500 -0.064 0.000 2.407 28 R HA 0.419 4.758 4.340 -0.000 0.000 0.303 28 R C 0.915 177.176 176.300 -0.064 0.000 0.981 28 R CA -0.488 55.503 56.100 -0.182 0.000 0.905 28 R CB 1.501 31.774 30.300 -0.046 0.000 1.099 28 R HN 1.028 nan 8.270 nan 0.000 0.459 29 I N -0.499 119.946 120.570 -0.208 0.000 2.830 29 I HA -0.153 4.017 4.170 -0.000 0.000 0.263 29 I C 1.719 177.913 176.117 0.130 0.000 1.230 29 I CA 1.131 62.444 61.300 0.022 0.000 1.480 29 I CB -0.136 37.800 38.000 -0.107 0.000 1.095 29 I HN 0.474 nan 8.210 nan 0.000 0.455 30 S N 2.483 118.211 115.700 0.047 0.000 2.387 30 S HA -0.166 4.303 4.470 -0.000 0.000 0.230 30 S C 2.077 176.688 174.600 0.017 0.000 1.035 30 S CA 1.104 59.320 58.200 0.027 0.000 1.014 30 S CB -0.798 62.402 63.200 0.000 0.000 0.836 30 S HN 0.617 nan 8.310 nan 0.000 0.466 31 A N 0.536 123.347 122.820 -0.014 0.000 2.238 31 A HA 0.285 4.605 4.320 -0.000 0.000 0.208 31 A C 0.270 177.684 177.584 -0.283 0.000 1.177 31 A CA -0.044 51.897 52.037 -0.161 0.000 0.804 31 A CB -0.438 18.418 19.000 -0.239 0.000 0.823 31 A HN 0.716 nan 8.150 nan 0.000 0.482 32 H N -0.864 118.229 119.070 0.037 0.000 2.469 32 H HA 0.381 4.937 4.556 -0.000 0.000 0.342 32 H C -0.202 175.126 175.328 0.000 0.000 1.115 32 H CA -0.290 55.770 56.048 0.019 0.000 1.204 32 H CB 1.240 31.027 29.762 0.042 0.000 1.492 32 H HN 0.039 nan 8.280 nan 0.000 0.499 33 T N 5.169 119.783 114.554 0.099 0.000 2.853 33 T HA 0.110 4.459 4.350 -0.000 0.000 0.298 33 T C 0.178 174.863 174.700 -0.024 0.000 0.978 33 T CA -0.053 62.076 62.100 0.049 0.000 1.152 33 T CB 0.016 68.910 68.868 0.044 0.000 0.914 33 T HN 0.281 nan 8.240 nan 0.000 0.539 34 M N 3.782 123.350 119.600 -0.052 0.000 2.508 34 M HA 0.456 4.936 4.480 -0.000 0.000 0.327 34 M C 0.112 176.284 176.300 -0.213 0.000 1.160 34 M CA -0.670 54.523 55.300 -0.180 0.000 0.980 34 M CB 1.630 34.143 32.600 -0.145 0.000 1.693 34 M HN 0.495 nan 8.290 nan 0.000 0.452 35 N N 0.742 119.194 118.700 -0.414 0.000 2.262 35 N HA 0.498 5.238 4.740 -0.000 0.000 0.295 35 N C -1.843 173.413 175.510 -0.425 0.000 1.161 35 N CA -0.396 52.470 53.050 -0.305 0.000 0.767 35 N CB 2.368 40.564 38.487 -0.484 0.000 1.499 35 N HN 0.545 nan 8.380 nan 0.000 0.476 36 W N 0.735 122.012 121.300 -0.038 0.000 2.573 36 W HA 0.615 5.274 4.660 -0.000 0.000 0.326 36 W C -0.282 176.287 176.519 0.083 0.000 1.049 36 W CA -0.507 56.867 57.345 0.048 0.000 1.220 36 W CB 1.380 30.907 29.460 0.111 0.000 1.373 36 W HN -0.023 nan 8.180 nan 0.000 0.507 37 V N 3.402 123.579 119.914 0.439 0.000 3.007 37 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 37 V C -0.457 175.885 176.094 0.414 0.000 1.120 37 V CA -1.458 61.112 62.300 0.450 0.000 0.980 37 V CB 2.185 34.365 31.823 0.596 0.000 1.033 37 V HN 0.577 nan 8.190 nan 0.000 0.429 38 R N 2.314 122.939 120.500 0.209 0.000 2.744 38 R HA 0.764 5.103 4.340 -0.000 0.000 0.279 38 R C -0.852 175.523 176.300 0.125 0.000 0.977 38 R CA -0.970 55.089 56.100 -0.069 0.000 0.906 38 R CB 2.380 32.252 30.300 -0.714 0.000 1.197 38 R HN 0.641 nan 8.270 nan 0.000 0.463 39 R N 2.718 123.316 120.500 0.163 0.000 2.229 39 R HA 0.248 4.588 4.340 -0.000 0.000 0.332 39 R C 0.059 176.392 176.300 0.055 0.000 0.989 39 R CA -0.632 55.572 56.100 0.173 0.000 0.842 39 R CB 1.256 31.732 30.300 0.293 0.000 1.119 39 R HN 0.648 nan 8.270 nan 0.000 0.456 40 V N 2.826 122.768 119.914 0.047 0.000 3.133 40 V HA 0.345 4.465 4.120 -0.000 0.000 0.305 40 V C -1.870 174.250 176.094 0.043 0.000 1.084 40 V CA -1.491 60.829 62.300 0.034 0.000 1.089 40 V CB 1.034 32.879 31.823 0.037 0.000 1.073 40 V HN 0.687 nan 8.190 nan 0.000 0.477 41 P HA 0.008 nan 4.420 nan 0.000 0.219 41 P C 1.508 178.829 177.300 0.034 0.000 1.146 41 P CA 1.719 64.842 63.100 0.038 0.000 0.808 41 P CB -0.086 31.637 31.700 0.037 0.000 0.779 42 G N -1.433 107.388 108.800 0.034 0.000 2.534 42 G HA2 0.128 4.088 3.960 -0.000 0.000 0.217 42 G HA3 0.128 4.088 3.960 -0.000 0.000 0.217 42 G C 1.218 176.135 174.900 0.028 0.000 1.128 42 G CA 0.787 45.905 45.100 0.029 0.000 0.784 42 G HN 0.430 nan 8.290 nan 0.000 0.542 43 G N -1.638 107.183 108.800 0.034 0.000 2.284 43 G HA2 0.025 3.985 3.960 -0.000 0.000 0.201 43 G HA3 0.025 3.985 3.960 -0.000 0.000 0.201 43 G C 0.720 175.640 174.900 0.033 0.000 0.998 43 G CA 0.155 45.273 45.100 0.031 0.000 0.651 43 G HN 1.032 nan 8.290 nan 0.000 0.489 44 G N 0.067 108.890 108.800 0.038 0.000 2.507 44 G HA2 0.611 4.571 3.960 -0.000 0.000 0.271 44 G HA3 0.611 4.571 3.960 -0.000 0.000 0.271 44 G C 0.129 175.070 174.900 0.069 0.000 1.189 44 G CA -0.532 44.594 45.100 0.043 0.000 0.859 44 G HN 0.578 nan 8.290 nan 0.000 0.542 45 L N 0.466 121.737 121.223 0.080 0.000 2.357 45 L HA 0.459 4.799 4.340 -0.000 0.000 0.273 45 L C 0.135 177.100 176.870 0.157 0.000 1.080 45 L CA -0.395 54.528 54.840 0.139 0.000 0.803 45 L CB 1.422 43.572 42.059 0.151 0.000 1.174 45 L HN 0.499 nan 8.230 nan 0.000 0.443 46 E N 1.534 121.849 120.200 0.192 0.000 2.241 46 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 46 E C -1.554 175.220 176.600 0.291 0.000 0.882 46 E CA -0.700 55.822 56.400 0.204 0.000 0.769 46 E CB 2.068 31.842 29.700 0.124 0.000 1.185 46 E HN 0.419 nan 8.360 nan 0.000 0.415 47 W N 4.546 125.953 121.300 0.179 0.000 2.251 47 W HA 0.115 4.774 4.660 -0.000 0.000 0.327 47 W C -0.266 176.385 176.519 0.219 0.000 1.361 47 W CA 0.183 57.666 57.345 0.230 0.000 1.234 47 W CB 0.627 30.209 29.460 0.203 0.000 1.212 47 W HN 0.348 nan 8.180 nan 0.000 0.557 48 V N 4.726 124.308 119.914 -0.553 0.000 2.743 48 V HA 0.475 4.595 4.120 -0.000 0.000 0.237 48 V C 0.730 176.299 176.094 -0.876 0.000 1.113 48 V CA 0.901 62.933 62.300 -0.446 0.000 1.141 48 V CB -0.573 31.318 31.823 0.114 0.000 0.873 48 V HN 0.728 nan 8.190 nan 0.000 0.486 49 A N -0.663 121.656 122.820 -0.835 0.000 2.612 49 A HA 0.777 5.097 4.320 -0.000 0.000 0.293 49 A C -0.868 176.697 177.584 -0.033 0.000 1.075 49 A CA 0.058 51.787 52.037 -0.513 0.000 0.680 49 A CB 1.929 20.893 19.000 -0.060 0.000 1.279 49 A HN 0.180 nan 8.150 nan 0.000 0.411 50 S N 0.534 116.332 115.700 0.162 0.000 2.541 50 S HA 0.830 5.300 4.470 -0.000 0.000 0.280 50 S C -0.959 173.706 174.600 0.108 0.000 1.112 50 S CA -0.421 57.946 58.200 0.278 0.000 0.925 50 S CB 1.016 64.513 63.200 0.495 0.000 1.067 50 S HN 1.423 nan 8.310 nan 0.000 0.479 51 I N 2.383 123.014 120.570 0.102 0.000 3.239 51 I HA 0.616 4.786 4.170 -0.000 0.000 0.314 51 I C -0.198 175.980 176.117 0.103 0.000 1.126 51 I CA -0.747 60.613 61.300 0.101 0.000 0.973 51 I CB 2.329 40.395 38.000 0.110 0.000 1.252 51 I HN 0.829 nan 8.210 nan 0.000 0.463 52 T N 0.552 115.152 114.554 0.077 0.000 2.910 52 T HA 0.296 4.646 4.350 -0.000 0.000 0.293 52 T C 0.561 175.279 174.700 0.031 0.000 1.015 52 T CA 0.236 62.363 62.100 0.045 0.000 1.094 52 T CB 1.257 70.141 68.868 0.027 0.000 0.968 52 T HN 0.793 nan 8.240 nan 0.000 0.521 53 S N 1.112 116.824 115.700 0.020 0.000 3.146 53 S HA -0.258 4.212 4.470 -0.000 0.000 0.285 53 S C 1.082 175.683 174.600 0.003 0.000 1.293 53 S CA 0.952 59.156 58.200 0.006 0.000 1.137 53 S CB -2.208 60.984 63.200 -0.012 0.000 1.357 53 S HN 1.470 nan 8.310 nan 0.000 0.678 54 S N -1.526 114.189 115.700 0.024 0.000 3.445 54 S HA -0.281 4.189 4.470 -0.000 0.000 0.319 54 S C 1.241 175.824 174.600 -0.027 0.000 1.209 54 S CA 1.351 59.570 58.200 0.031 0.000 0.934 54 S CB -2.218 61.011 63.200 0.048 0.000 0.999 54 S HN 0.832 nan 8.310 nan 0.000 0.582 55 T N -0.298 114.193 114.554 -0.106 0.000 2.699 55 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 55 T C 0.568 174.975 174.700 -0.487 0.000 1.036 55 T CA 1.642 63.536 62.100 -0.343 0.000 1.147 55 T CB -0.179 68.394 68.868 -0.493 0.000 0.862 55 T HN 0.666 nan 8.240 nan 0.000 0.446 56 Y N 0.407 120.738 120.300 0.051 0.000 2.376 56 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 56 Y C 0.218 176.151 175.900 0.056 0.000 0.965 56 Y CA -1.312 56.823 58.100 0.058 0.000 1.078 56 Y CB 1.444 39.934 38.460 0.051 0.000 1.193 56 Y HN -0.204 nan 8.280 nan 0.000 0.452 57 R N 2.511 123.136 120.500 0.209 0.000 2.480 57 R HA 0.485 4.825 4.340 -0.000 0.000 0.306 57 R C -1.724 174.582 176.300 0.010 0.000 0.958 57 R CA -0.832 55.313 56.100 0.075 0.000 0.861 57 R CB 1.862 32.233 30.300 0.118 0.000 1.171 57 R HN 0.701 nan 8.270 nan 0.000 0.445 58 D N 1.047 121.355 120.400 -0.153 0.000 2.671 58 D HA 0.418 5.057 4.640 -0.000 0.000 0.232 58 D C -1.307 174.831 176.300 -0.269 0.000 1.114 58 D CA -0.364 53.650 54.000 0.023 0.000 0.858 58 D CB 1.629 42.612 40.800 0.304 0.000 1.544 58 D HN 0.285 nan 8.370 nan 0.000 0.471 59 Y N 0.256 120.694 120.300 0.230 0.000 2.512 59 Y HA 0.610 5.160 4.550 -0.000 0.000 0.348 59 Y C 0.144 176.011 175.900 -0.055 0.000 0.990 59 Y CA -1.514 56.539 58.100 -0.078 0.000 1.033 59 Y CB 1.657 40.098 38.460 -0.031 0.000 1.259 59 Y HN 0.445 nan 8.280 nan 0.000 0.461 60 A N 1.205 123.914 122.820 -0.184 0.000 2.498 60 A HA 0.075 4.395 4.320 -0.000 0.000 0.239 60 A C 0.826 178.454 177.584 0.073 0.000 1.068 60 A CA -0.122 51.950 52.037 0.058 0.000 0.766 60 A CB 0.071 19.045 19.000 -0.044 0.000 1.003 60 A HN 0.915 nan 8.150 nan 0.000 0.497 61 D N 1.892 122.361 120.400 0.115 0.000 2.172 61 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 61 D C 2.006 178.299 176.300 -0.012 0.000 0.999 61 D CA 2.174 56.211 54.000 0.061 0.000 0.856 61 D CB -0.167 40.674 40.800 0.069 0.000 0.934 61 D HN 0.676 nan 8.370 nan 0.000 0.453 62 A N -0.058 122.739 122.820 -0.040 0.000 2.167 62 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 62 A C 2.026 179.476 177.584 -0.222 0.000 1.151 62 A CA 1.219 53.201 52.037 -0.092 0.000 0.735 62 A CB -0.021 18.942 19.000 -0.062 0.000 0.802 62 A HN 0.251 nan 8.150 nan 0.000 0.467 63 V N -4.237 115.488 119.914 -0.314 0.000 3.556 63 V HA 0.313 4.432 4.120 -0.000 0.000 0.287 63 V C 0.468 176.327 176.094 -0.391 0.000 1.422 63 V CA -0.242 61.686 62.300 -0.621 0.000 1.038 63 V CB -0.580 30.480 31.823 -1.273 0.000 0.850 63 V HN 0.252 nan 8.190 nan 0.000 0.437 64 K N 1.442 121.723 120.400 -0.199 0.000 2.484 64 K HA 0.383 4.702 4.320 -0.000 0.000 0.280 64 K C 1.356 177.856 176.600 -0.167 0.000 1.013 64 K CA 1.305 57.495 56.287 -0.163 0.000 1.029 64 K CB 0.289 32.774 32.500 -0.026 0.000 0.902 64 K HN 0.795 nan 8.250 nan 0.000 0.481 65 G N 3.477 112.153 108.800 -0.207 0.000 2.217 65 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.246 65 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.246 65 G C 0.795 175.637 174.900 -0.096 0.000 0.990 65 G CA 0.409 45.431 45.100 -0.129 0.000 0.627 65 G HN 0.711 nan 8.290 nan 0.000 0.522 66 R N -1.471 118.975 120.500 -0.090 0.000 2.412 66 R HA 0.392 4.732 4.340 -0.000 0.000 0.212 66 R C 0.074 176.533 176.300 0.264 0.000 0.878 66 R CA 0.126 56.262 56.100 0.060 0.000 1.022 66 R CB 0.505 30.853 30.300 0.080 0.000 1.265 66 R HN 0.247 nan 8.270 nan 0.000 0.620 67 F N 0.807 120.625 119.950 -0.221 0.000 2.507 67 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 67 F C 0.235 175.865 175.800 -0.284 0.000 1.068 67 F CA -1.097 56.788 58.000 -0.191 0.000 0.965 67 F CB 2.029 40.976 39.000 -0.087 0.000 1.192 67 F HN -0.315 nan 8.300 nan 0.000 0.476 68 T N 1.787 116.394 114.554 0.088 0.000 2.921 68 T HA 0.480 4.829 4.350 -0.000 0.000 0.297 68 T C -1.335 173.528 174.700 0.272 0.000 1.013 68 T CA -0.565 61.639 62.100 0.173 0.000 0.990 68 T CB 2.098 71.000 68.868 0.057 0.000 1.023 68 T HN 0.439 nan 8.240 nan 0.000 0.447 69 V N 2.902 123.078 119.914 0.437 0.000 2.513 69 V HA 0.829 4.949 4.120 -0.000 0.000 0.299 69 V C -0.643 175.616 176.094 0.275 0.000 1.035 69 V CA -0.017 62.475 62.300 0.320 0.000 0.889 69 V CB 1.732 33.744 31.823 0.314 0.000 0.988 69 V HN 0.977 nan 8.190 nan 0.000 0.440 70 S N 6.016 121.893 115.700 0.295 0.000 2.632 70 S HA 0.776 5.246 4.470 -0.000 0.000 0.289 70 S C -0.892 173.898 174.600 0.317 0.000 1.115 70 S CA -0.934 57.425 58.200 0.266 0.000 0.889 70 S CB 1.941 65.274 63.200 0.222 0.000 1.116 70 S HN 0.976 nan 8.310 nan 0.000 0.486 71 R N 0.294 120.942 120.500 0.247 0.000 2.837 71 R HA 0.744 5.084 4.340 -0.000 0.000 0.271 71 R C -2.077 174.354 176.300 0.219 0.000 0.993 71 R CA -0.828 55.401 56.100 0.215 0.000 0.931 71 R CB 1.292 31.668 30.300 0.126 0.000 1.206 71 R HN 0.481 nan 8.270 nan 0.000 0.474 72 D N 0.836 121.358 120.400 0.204 0.000 2.389 72 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 72 D C -0.592 175.752 176.300 0.072 0.000 1.239 72 D CA -0.454 53.662 54.000 0.193 0.000 0.925 72 D CB 1.414 42.433 40.800 0.364 0.000 1.145 72 D HN 0.507 nan 8.370 nan 0.000 0.542 73 D N 2.687 123.111 120.400 0.041 0.000 2.317 73 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 73 D C 1.919 178.197 176.300 -0.037 0.000 0.966 73 D CA 0.373 54.367 54.000 -0.011 0.000 0.876 73 D CB 0.628 41.430 40.800 0.004 0.000 0.927 73 D HN 0.485 nan 8.370 nan 0.000 0.519 74 L N 0.157 121.375 121.223 -0.009 0.000 2.162 74 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 74 L C 1.621 178.457 176.870 -0.057 0.000 1.086 74 L CA 0.909 55.738 54.840 -0.018 0.000 0.778 74 L CB 0.054 42.122 42.059 0.016 0.000 0.928 74 L HN -0.092 nan 8.230 nan 0.000 0.446 75 E N -0.960 119.200 120.200 -0.066 0.000 2.538 75 E HA 0.026 4.376 4.350 -0.000 0.000 0.207 75 E C -0.768 175.468 176.600 -0.607 0.000 1.002 75 E CA -0.104 56.180 56.400 -0.194 0.000 0.952 75 E CB 0.671 30.404 29.700 0.056 0.000 1.031 75 E HN 0.257 nan 8.360 nan 0.000 0.476 76 D N 0.311 120.449 120.400 -0.437 0.000 2.760 76 D HA -0.168 4.472 4.640 -0.000 0.000 0.244 76 D C -0.938 174.925 176.300 -0.727 0.000 1.123 76 D CA 0.980 54.669 54.000 -0.518 0.000 0.719 76 D CB -1.369 39.109 40.800 -0.537 0.000 1.045 76 D HN 0.169 nan 8.370 nan 0.000 0.426 77 F N -0.720 119.147 119.950 -0.138 0.000 2.563 77 F HA 0.576 5.103 4.527 -0.000 0.000 0.316 77 F C 0.571 176.230 175.800 -0.235 0.000 1.076 77 F CA -1.048 56.804 58.000 -0.246 0.000 0.921 77 F CB 1.890 40.672 39.000 -0.364 0.000 1.209 77 F HN -0.256 nan 8.300 nan 0.000 0.462 78 V N 1.916 121.793 119.914 -0.061 0.000 2.769 78 V HA 0.464 4.584 4.120 -0.000 0.000 0.312 78 V C -1.241 174.872 176.094 0.032 0.000 1.061 78 V CA -1.156 61.165 62.300 0.035 0.000 0.931 78 V CB 1.923 33.756 31.823 0.016 0.000 1.010 78 V HN 0.560 nan 8.190 nan 0.000 0.433 79 Y N 3.145 123.672 120.300 0.379 0.000 2.485 79 Y HA 0.761 5.311 4.550 -0.000 0.000 0.345 79 Y C -0.450 175.526 175.900 0.127 0.000 0.998 79 Y CA -0.907 57.339 58.100 0.244 0.000 1.059 79 Y CB 2.070 40.582 38.460 0.086 0.000 1.234 79 Y HN 0.505 nan 8.280 nan 0.000 0.461 80 L N 3.317 124.444 121.223 -0.160 0.000 2.372 80 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 80 L C -0.933 175.664 176.870 -0.456 0.000 0.989 80 L CA -0.379 54.134 54.840 -0.545 0.000 0.841 80 L CB 1.271 42.430 42.059 -1.501 0.000 1.225 80 L HN 0.662 nan 8.230 nan 0.000 0.414 81 Q N 4.651 124.275 119.800 -0.293 0.000 2.256 81 Q HA 0.765 5.105 4.340 -0.000 0.000 0.232 81 Q C -1.022 174.677 176.000 -0.501 0.000 0.965 81 Q CA -0.352 55.266 55.803 -0.308 0.000 0.908 81 Q CB 1.913 30.552 28.738 -0.165 0.000 1.209 81 Q HN 0.632 nan 8.270 nan 0.000 0.489 82 M N 0.524 120.168 119.600 0.074 0.000 2.523 82 M HA 0.372 4.852 4.480 -0.000 0.000 0.287 82 M C -1.499 174.854 176.300 0.088 0.000 1.160 82 M CA -0.448 54.914 55.300 0.102 0.000 0.902 82 M CB 2.588 35.222 32.600 0.056 0.000 1.752 82 M HN 0.482 nan 8.290 nan 0.000 0.504 83 R N 0.320 120.881 120.500 0.102 0.000 2.854 83 R HA 0.617 4.957 4.340 -0.000 0.000 0.271 83 R C 0.662 177.013 176.300 0.084 0.000 0.996 83 R CA -0.932 55.215 56.100 0.079 0.000 0.961 83 R CB 1.777 32.115 30.300 0.063 0.000 1.182 83 R HN 0.474 nan 8.270 nan 0.000 0.479 84 V N 1.857 121.813 119.914 0.069 0.000 2.317 84 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 84 V C 2.175 178.315 176.094 0.076 0.000 1.065 84 V CA 2.286 64.627 62.300 0.068 0.000 1.049 84 V CB -0.604 31.253 31.823 0.056 0.000 0.651 84 V HN 0.857 nan 8.190 nan 0.000 0.450 85 E N -0.331 119.912 120.200 0.072 0.000 2.478 85 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 85 E C 1.035 177.698 176.600 0.104 0.000 1.046 85 E CA 1.019 57.462 56.400 0.072 0.000 0.870 85 E CB -0.401 29.330 29.700 0.050 0.000 0.818 85 E HN 0.575 nan 8.360 nan 0.000 0.527 86 D N 1.560 122.050 120.400 0.149 0.000 2.347 86 D HA -0.023 4.617 4.640 -0.000 0.000 0.215 86 D C 0.018 176.489 176.300 0.285 0.000 0.976 86 D CA 0.497 54.656 54.000 0.264 0.000 0.884 86 D CB -0.138 40.858 40.800 0.326 0.000 0.915 86 D HN 0.058 nan 8.370 nan 0.000 0.526 87 T N 1.487 116.147 114.554 0.177 0.000 2.831 87 T HA 0.379 4.728 4.350 -0.000 0.000 0.291 87 T C 0.239 175.022 174.700 0.138 0.000 0.981 87 T CA 0.181 62.373 62.100 0.155 0.000 1.174 87 T CB 0.533 69.458 68.868 0.095 0.000 0.929 87 T HN 0.172 nan 8.240 nan 0.000 0.532 88 A N 3.884 126.807 122.820 0.172 0.000 2.522 88 A HA 0.583 4.903 4.320 -0.000 0.000 0.291 88 A C -1.284 176.335 177.584 0.057 0.000 1.039 88 A CA -0.954 51.105 52.037 0.037 0.000 0.643 88 A CB 0.717 19.605 19.000 -0.187 0.000 1.310 88 A HN 0.703 nan 8.150 nan 0.000 0.436 89 I N 1.231 121.762 120.570 -0.064 0.000 2.352 89 I HA 0.332 4.501 4.170 -0.000 0.000 0.290 89 I C -1.093 174.806 176.117 -0.362 0.000 1.036 89 I CA -0.121 61.089 61.300 -0.149 0.000 1.336 89 I CB 0.566 38.440 38.000 -0.209 0.000 1.407 89 I HN 0.532 nan 8.210 nan 0.000 0.497 90 Y N 6.119 126.281 120.300 -0.229 0.000 2.328 90 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 90 Y C -0.532 175.323 175.900 -0.074 0.000 1.008 90 Y CA -0.389 57.690 58.100 -0.035 0.000 1.129 90 Y CB 0.845 39.360 38.460 0.091 0.000 1.185 90 Y HN 0.331 nan 8.280 nan 0.000 0.476 91 Y N 1.562 122.140 120.300 0.463 0.000 2.409 91 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 91 Y C 0.114 176.080 175.900 0.110 0.000 1.033 91 Y CA -1.574 56.729 58.100 0.338 0.000 1.094 91 Y CB 1.103 39.831 38.460 0.447 0.000 1.210 91 Y HN 0.656 nan 8.280 nan 0.000 0.456 92 c N 0.810 119.355 118.600 -0.091 0.000 2.350 92 c HA 0.979 5.549 4.570 -0.000 0.000 0.348 92 c C 0.119 173.942 174.090 -0.444 0.000 1.260 92 c CA -0.722 55.210 56.329 -0.662 0.000 1.966 92 c CB -0.304 41.579 42.510 -1.046 0.000 2.380 92 c HN 0.984 nan 8.230 nan 0.000 0.535 93 A N 3.531 125.947 122.820 -0.673 0.000 2.449 93 A HA 0.803 5.123 4.320 -0.000 0.000 0.302 93 A C -0.485 176.614 177.584 -0.808 0.000 1.048 93 A CA -0.667 50.833 52.037 -0.895 0.000 0.708 93 A CB 1.025 19.076 19.000 -1.582 0.000 1.274 93 A HN 1.027 nan 8.150 nan 0.000 0.410 94 R N 1.605 121.715 120.500 -0.650 0.000 2.297 94 R HA 0.388 4.728 4.340 -0.000 0.000 0.308 94 R C -0.391 175.634 176.300 -0.458 0.000 1.029 94 R CA -0.408 55.395 56.100 -0.496 0.000 0.929 94 R CB 0.747 30.733 30.300 -0.525 0.000 1.046 94 R HN 0.697 nan 8.270 nan 0.000 0.461 95 K N 2.769 122.986 120.400 -0.306 0.000 2.276 95 K HA 0.417 4.737 4.320 -0.000 0.000 0.285 95 K C -0.816 175.845 176.600 0.102 0.000 1.062 95 K CA -0.064 56.193 56.287 -0.049 0.000 0.918 95 K CB 1.188 33.691 32.500 0.004 0.000 1.055 95 K HN 0.856 nan 8.250 nan 0.000 0.477 96 G N 1.169 110.032 108.800 0.106 0.000 2.342 96 G HA2 0.379 4.339 3.960 -0.000 0.000 0.297 96 G HA3 0.379 4.339 3.960 -0.000 0.000 0.297 96 G C -1.554 173.389 174.900 0.071 0.000 1.313 96 G CA -0.417 44.762 45.100 0.132 0.000 0.830 96 G HN 0.708 nan 8.290 nan 0.000 0.506 97 S N -1.566 114.170 115.700 0.059 0.000 2.672 97 S HA 0.558 5.027 4.470 -0.000 0.000 0.271 97 S C 0.711 175.325 174.600 0.024 0.000 1.171 97 S CA 0.489 58.708 58.200 0.031 0.000 0.817 97 S CB 1.534 64.750 63.200 0.027 0.000 1.150 97 S HN 1.027 nan 8.310 nan 0.000 0.478 98 D N 1.155 121.561 120.400 0.011 0.000 2.116 98 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 98 D C 1.218 177.524 176.300 0.010 0.000 0.998 98 D CA 1.375 55.379 54.000 0.007 0.000 0.836 98 D CB -0.234 40.568 40.800 0.003 0.000 0.951 98 D HN 0.622 nan 8.370 nan 0.000 0.449 99 R N -1.322 119.183 120.500 0.008 0.000 2.476 99 R HA 0.167 4.507 4.340 -0.000 0.000 0.276 99 R C -0.087 176.215 176.300 0.002 0.000 0.941 99 R CA -0.532 55.570 56.100 0.003 0.000 1.088 99 R CB 0.477 30.777 30.300 0.000 0.000 1.216 99 R HN 0.007 nan 8.270 nan 0.000 0.533 100 F N 3.013 122.982 119.950 0.032 0.000 2.512 100 F HA 0.008 4.535 4.527 -0.000 0.000 0.350 100 F C 1.209 177.057 175.800 0.079 0.000 1.212 100 F CA -1.118 56.846 58.000 -0.061 0.000 1.099 100 F CB 0.052 38.919 39.000 -0.222 0.000 1.238 100 F HN 0.115 nan 8.300 nan 0.000 0.600 101 D N 0.985 121.469 120.400 0.141 0.000 2.350 101 D HA 0.216 4.856 4.640 -0.000 0.000 0.213 101 D C 0.235 176.588 176.300 0.087 0.000 1.031 101 D CA 0.245 54.313 54.000 0.114 0.000 0.861 101 D CB 0.364 41.179 40.800 0.025 0.000 0.926 101 D HN 0.291 nan 8.370 nan 0.000 0.520 102 A N -0.377 122.438 122.820 -0.010 0.000 2.488 102 A HA 0.583 4.903 4.320 -0.000 0.000 0.298 102 A C -2.047 175.500 177.584 -0.062 0.000 1.044 102 A CA -0.892 51.139 52.037 -0.010 0.000 0.693 102 A CB 1.147 19.994 19.000 -0.256 0.000 1.272 102 A HN 0.100 nan 8.150 nan 0.000 0.402 103 W N 1.063 122.320 121.300 -0.071 0.000 3.022 103 W HA 0.601 5.261 4.660 0.000 0.000 0.335 103 W C 0.607 177.134 176.519 0.014 0.000 1.133 103 W CA -0.166 57.157 57.345 -0.036 0.000 1.219 103 W CB 1.982 31.407 29.460 -0.059 0.000 1.409 103 W HN 1.087 nan 8.180 nan 0.000 0.507 104 G N 2.250 111.214 108.800 0.273 0.000 2.634 104 G HA2 0.326 4.286 3.960 -0.000 0.000 0.255 104 G HA3 0.326 4.286 3.960 -0.000 0.000 0.255 104 G C -1.518 173.602 174.900 0.366 0.000 1.205 104 G CA -0.867 44.382 45.100 0.249 0.000 0.884 104 G HN 0.324 nan 8.290 nan 0.000 0.549 105 P HA 0.125 nan 4.420 nan 0.000 0.229 105 P C 0.859 178.355 177.300 0.326 0.000 1.160 105 P CA 1.210 64.472 63.100 0.269 0.000 0.777 105 P CB 0.161 31.957 31.700 0.159 0.000 0.814 106 G N -1.156 107.799 108.800 0.259 0.000 2.675 106 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 106 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 106 G C -1.062 173.842 174.900 0.006 0.000 1.215 106 G CA -0.434 44.647 45.100 -0.031 0.000 0.777 106 G HN 0.330 nan 8.290 nan 0.000 0.638 107 T N -0.075 114.479 114.554 0.000 0.000 2.861 107 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 107 T C 0.185 174.913 174.700 0.047 0.000 1.003 107 T CA -0.120 62.006 62.100 0.042 0.000 0.977 107 T CB 1.439 70.351 68.868 0.072 0.000 0.996 107 T HN 1.304 nan 8.240 nan 0.000 0.448 108 V N 5.500 125.435 119.914 0.035 0.000 2.488 108 V HA 0.424 4.544 4.120 -0.000 0.000 0.277 108 V C 0.025 176.150 176.094 0.053 0.000 1.046 108 V CA -0.365 61.965 62.300 0.050 0.000 0.986 108 V CB 1.200 33.042 31.823 0.031 0.000 0.989 108 V HN 0.710 nan 8.190 nan 0.000 0.475 109 V N 4.439 124.418 119.914 0.109 0.000 2.487 109 V HA 0.624 4.744 4.120 -0.000 0.000 0.298 109 V C 0.070 176.213 176.094 0.082 0.000 1.028 109 V CA -0.314 62.018 62.300 0.053 0.000 0.860 109 V CB 2.096 33.907 31.823 -0.019 0.000 0.991 109 V HN 0.985 nan 8.190 nan 0.000 0.427 110 T N 3.909 118.483 114.554 0.033 0.000 2.879 110 T HA 0.684 5.033 4.350 -0.000 0.000 0.290 110 T C -1.088 173.627 174.700 0.024 0.000 0.993 110 T CA -0.460 61.665 62.100 0.042 0.000 0.975 110 T CB 1.564 70.453 68.868 0.035 0.000 0.981 110 T HN 0.322 nan 8.240 nan 0.000 0.439 111 V N 5.341 125.280 119.914 0.042 0.000 2.347 111 V HA 0.525 4.645 4.120 -0.000 0.000 0.280 111 V C 0.693 176.812 176.094 0.041 0.000 1.021 111 V CA -0.879 61.443 62.300 0.037 0.000 0.847 111 V CB 1.248 33.106 31.823 0.058 0.000 0.990 111 V HN 1.107 nan 8.190 nan 0.000 0.444 112 S N 6.324 122.044 115.700 0.033 0.000 2.584 112 S HA 0.359 4.829 4.470 -0.000 0.000 0.273 112 S C -1.292 173.350 174.600 0.071 0.000 1.311 112 S CA -1.070 57.158 58.200 0.046 0.000 1.034 112 S CB 1.296 64.517 63.200 0.035 0.000 0.939 112 S HN 0.611 nan 8.310 nan 0.000 0.513 113 P HA 0.006 nan 4.420 nan 0.000 0.217 113 P C 0.388 177.748 177.300 0.099 0.000 1.150 113 P CA 0.965 64.110 63.100 0.076 0.000 0.832 113 P CB -0.222 31.515 31.700 0.062 0.000 0.787 114 A N 0.704 123.605 122.820 0.136 0.000 2.404 114 A HA 0.304 4.624 4.320 -0.000 0.000 0.273 114 A C 1.471 179.216 177.584 0.269 0.000 1.144 114 A CA 0.026 52.165 52.037 0.170 0.000 0.806 114 A CB -0.046 19.068 19.000 0.191 0.000 1.080 114 A HN 0.238 nan 8.150 nan 0.000 0.509 115 S N 1.533 117.338 115.700 0.174 0.000 2.496 115 S HA 0.106 4.575 4.470 -0.000 0.000 0.224 115 S C 0.829 175.520 174.600 0.152 0.000 0.996 115 S CA 0.778 59.110 58.200 0.221 0.000 0.927 115 S CB -0.437 62.832 63.200 0.115 0.000 0.774 115 S HN 1.261 nan 8.310 nan 0.000 0.524 116 T N -1.035 113.410 114.554 -0.182 0.000 2.883 116 T HA 0.672 5.022 4.350 -0.000 0.000 0.296 116 T C -1.383 172.830 174.700 -0.811 0.000 1.117 116 T CA -0.878 60.847 62.100 -0.625 0.000 1.006 116 T CB 2.464 71.199 68.868 -0.221 0.000 1.191 116 T HN 0.157 nan 8.240 nan 0.000 0.508 117 K N 0.579 120.440 120.400 -0.898 0.000 2.553 117 K HA 0.566 4.886 4.320 -0.000 0.000 0.250 117 K C -0.037 176.451 176.600 -0.186 0.000 0.953 117 K CA -0.665 55.389 56.287 -0.389 0.000 0.800 117 K CB 1.775 34.138 32.500 -0.228 0.000 1.243 117 K HN 1.038 nan 8.250 nan 0.000 0.435 118 G N 3.699 112.452 108.800 -0.078 0.000 2.476 118 G HA2 0.385 4.345 3.960 -0.000 0.000 0.269 118 G HA3 0.385 4.345 3.960 -0.000 0.000 0.269 118 G C -2.414 172.420 174.900 -0.111 0.000 1.195 118 G CA -1.003 44.037 45.100 -0.100 0.000 0.843 118 G HN 0.409 nan 8.290 nan 0.000 0.545 119 P HA 0.238 nan 4.420 nan 0.000 0.276 119 P C -0.388 176.831 177.300 -0.135 0.000 1.244 119 P CA -0.366 62.683 63.100 -0.085 0.000 0.801 119 P CB 1.339 32.944 31.700 -0.159 0.000 1.006 120 S N 0.192 115.790 115.700 -0.169 0.000 2.508 120 S HA 0.382 4.852 4.470 -0.000 0.000 0.284 120 S C -0.087 174.120 174.600 -0.655 0.000 1.192 120 S CA -0.578 57.376 58.200 -0.411 0.000 1.070 120 S CB 0.658 63.611 63.200 -0.411 0.000 1.004 120 S HN 0.188 nan 8.310 nan 0.000 0.493 121 V N 4.504 124.002 119.914 -0.693 0.000 2.417 121 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 121 V C -1.107 174.628 176.094 -0.598 0.000 1.024 121 V CA -0.563 61.428 62.300 -0.515 0.000 0.861 121 V CB 0.661 32.324 31.823 -0.268 0.000 0.985 121 V HN 0.723 nan 8.190 nan 0.000 0.436 122 F N 5.589 125.557 119.950 0.030 0.000 2.532 122 F HA 0.620 5.147 4.527 -0.000 0.000 0.321 122 F C -2.183 173.652 175.800 0.058 0.000 1.089 122 F CA -3.017 55.007 58.000 0.039 0.000 0.926 122 F CB 1.911 40.935 39.000 0.041 0.000 1.168 122 F HN 0.280 nan 8.300 nan 0.000 0.459 123 P HA 0.142 nan 4.420 nan 0.000 0.268 123 P C -0.808 176.603 177.300 0.185 0.000 1.205 123 P CA 0.026 63.244 63.100 0.197 0.000 0.771 123 P CB 0.931 32.727 31.700 0.161 0.000 0.858 124 L N 2.369 123.701 121.223 0.181 0.000 2.287 124 L HA 0.449 4.789 4.340 -0.000 0.000 0.280 124 L C 0.869 177.801 176.870 0.103 0.000 1.055 124 L CA -0.786 54.133 54.840 0.131 0.000 0.863 124 L CB 0.722 42.862 42.059 0.135 0.000 1.245 124 L HN 0.359 nan 8.230 nan 0.000 0.432 125 A N 5.790 128.658 122.820 0.080 0.000 2.388 125 A HA 0.613 4.933 4.320 -0.000 0.000 0.257 125 A C -2.108 175.496 177.584 0.034 0.000 1.095 125 A CA -1.122 50.954 52.037 0.064 0.000 0.791 125 A CB -0.168 18.868 19.000 0.059 0.000 1.029 125 A HN 0.439 nan 8.150 nan 0.000 0.489 126 P HA 0.096 nan 4.420 nan 0.000 0.271 126 P C 0.312 177.616 177.300 0.006 0.000 1.216 126 P CA 0.025 63.122 63.100 -0.005 0.000 0.771 126 P CB 0.945 32.634 31.700 -0.019 0.000 0.864 127 S N 1.812 117.511 115.700 -0.001 0.000 2.612 127 S HA 0.142 4.612 4.470 -0.000 0.000 0.253 127 S C 1.132 175.735 174.600 0.005 0.000 1.346 127 S CA 0.482 58.684 58.200 0.003 0.000 0.976 127 S CB -0.070 63.130 63.200 -0.001 0.000 0.949 127 S HN 0.589 nan 8.310 nan 0.000 0.584 128 S N -0.461 115.242 115.700 0.005 0.000 2.817 128 S HA 0.370 4.840 4.470 -0.000 0.000 0.262 128 S C 0.630 175.234 174.600 0.006 0.000 1.051 128 S CA -0.653 57.551 58.200 0.008 0.000 1.185 128 S CB 0.004 63.209 63.200 0.009 0.000 1.152 128 S HN 0.691 nan 8.310 nan 0.000 0.653 129 K N 2.090 122.492 120.400 0.003 0.000 2.380 129 K HA 0.331 4.651 4.320 -0.000 0.000 0.198 129 K C 0.216 176.816 176.600 0.001 0.000 1.070 129 K CA 0.668 56.957 56.287 0.002 0.000 1.040 129 K CB 0.780 33.281 32.500 0.001 0.000 0.903 129 K HN 0.555 nan 8.250 nan 0.000 0.549 134 S N -0.892 114.810 115.700 0.002 0.000 1.188 134 S HA 0.135 4.605 4.470 -0.000 0.000 0.254 134 S C 1.530 176.131 174.600 0.002 0.000 0.544 134 S CA 0.856 59.057 58.200 0.001 0.000 0.919 134 S CB -1.867 61.333 63.200 0.000 0.000 0.744 134 S HN 2.663 nan 8.310 nan 0.000 0.488 135 G N 0.531 109.332 108.800 0.001 0.000 4.491 135 G HA2 0.562 4.522 3.960 -0.000 0.000 0.216 135 G HA3 0.562 4.522 3.960 -0.000 0.000 0.216 135 G C 0.922 175.822 174.900 -0.001 0.000 0.705 135 G CA 1.085 46.185 45.100 0.001 0.000 0.832 135 G HN 1.899 nan 8.290 nan 0.000 0.602 136 G N -0.603 108.193 108.800 -0.006 0.000 4.469 136 G HA2 0.307 4.266 3.960 -0.000 0.000 0.183 136 G HA3 0.307 4.266 3.960 -0.000 0.000 0.183 136 G C -0.129 174.764 174.900 -0.013 0.000 0.797 136 G CA 0.821 45.917 45.100 -0.007 0.000 0.770 136 G HN 0.519 nan 8.290 nan 0.000 0.484 137 T N 1.415 115.958 114.554 -0.018 0.000 2.807 137 T HA 0.744 5.094 4.350 -0.000 0.000 0.279 137 T C -0.191 174.486 174.700 -0.039 0.000 0.993 137 T CA 0.232 62.313 62.100 -0.031 0.000 0.970 137 T CB 1.980 70.830 68.868 -0.029 0.000 0.950 137 T HN 0.676 nan 8.240 nan 0.000 0.441 138 A N 2.179 124.962 122.820 -0.062 0.000 2.355 138 A HA 0.920 5.240 4.320 -0.000 0.000 0.324 138 A C -0.306 177.211 177.584 -0.112 0.000 1.117 138 A CA -0.912 51.081 52.037 -0.073 0.000 0.785 138 A CB 1.105 20.062 19.000 -0.071 0.000 1.254 138 A HN 1.023 nan 8.150 nan 0.000 0.453 139 A N 1.119 123.884 122.820 -0.092 0.000 2.317 139 A HA 0.786 5.106 4.320 -0.000 0.000 0.327 139 A C -0.471 177.041 177.584 -0.120 0.000 1.178 139 A CA -0.398 51.573 52.037 -0.110 0.000 0.817 139 A CB 0.346 19.318 19.000 -0.046 0.000 1.189 139 A HN 1.907 nan 8.150 nan 0.000 0.489 140 L N -0.343 120.768 121.223 -0.188 0.000 2.403 140 L HA 1.096 5.436 4.340 -0.000 0.000 0.253 140 L C 0.017 176.815 176.870 -0.119 0.000 1.045 140 L CA -0.182 54.575 54.840 -0.138 0.000 0.845 140 L CB 1.570 43.513 42.059 -0.194 0.000 1.447 140 L HN 1.267 nan 8.230 nan 0.000 0.411 141 G N -1.389 107.465 108.800 0.090 0.000 2.428 141 G HA2 0.547 4.507 3.960 -0.000 0.000 0.304 141 G HA3 0.547 4.507 3.960 -0.000 0.000 0.304 141 G C -2.088 173.097 174.900 0.474 0.000 1.303 141 G CA -0.408 44.884 45.100 0.321 0.000 0.825 141 G HN 0.803 nan 8.290 nan 0.000 0.484 142 c N -0.426 118.450 118.600 0.459 0.000 2.547 142 c HA 0.706 5.276 4.570 -0.000 0.000 0.313 142 c C -0.350 173.868 174.090 0.213 0.000 1.191 142 c CA -0.552 55.930 56.329 0.255 0.000 1.474 142 c CB 0.735 43.292 42.510 0.078 0.000 2.081 142 c HN 0.803 nan 8.230 nan 0.000 0.476 143 L N 4.500 125.842 121.223 0.198 0.000 2.257 143 L HA 0.664 5.004 4.340 -0.000 0.000 0.290 143 L C -0.565 176.393 176.870 0.146 0.000 1.044 143 L CA 0.274 55.238 54.840 0.206 0.000 0.810 143 L CB 0.982 43.197 42.059 0.261 0.000 1.193 143 L HN 0.520 nan 8.230 nan 0.000 0.425 144 V N 5.989 125.983 119.914 0.133 0.000 2.294 144 V HA 0.457 4.577 4.120 -0.000 0.000 0.272 144 V C 0.155 176.381 176.094 0.220 0.000 1.027 144 V CA -0.625 61.724 62.300 0.082 0.000 0.823 144 V CB 0.682 32.518 31.823 0.021 0.000 1.030 144 V HN 0.649 nan 8.190 nan 0.000 0.457 145 K N 2.746 123.248 120.400 0.169 0.000 2.270 145 K HA 0.398 4.718 4.320 -0.000 0.000 0.255 145 K C -0.807 175.908 176.600 0.192 0.000 0.936 145 K CA -0.548 55.867 56.287 0.214 0.000 0.809 145 K CB 1.559 34.233 32.500 0.290 0.000 1.131 145 K HN 0.682 nan 8.250 nan 0.000 0.427 146 D N 1.839 122.321 120.400 0.138 0.000 2.737 146 D HA -0.201 4.439 4.640 -0.000 0.000 0.243 146 D C -0.945 175.441 176.300 0.143 0.000 1.109 146 D CA 1.049 55.106 54.000 0.096 0.000 0.702 146 D CB -1.573 39.293 40.800 0.110 0.000 1.068 146 D HN 0.480 nan 8.370 nan 0.000 0.432 147 Y N -0.736 119.608 120.300 0.073 0.000 2.562 147 Y HA 0.810 5.360 4.550 -0.000 0.000 0.343 147 Y C -0.319 175.748 175.900 0.277 0.000 1.025 147 Y CA -1.710 56.373 58.100 -0.028 0.000 1.082 147 Y CB 1.494 39.731 38.460 -0.371 0.000 1.264 147 Y HN -0.004 nan 8.280 nan 0.000 0.478 148 F N -0.187 119.899 119.950 0.227 0.000 2.708 148 F HA 0.818 5.345 4.527 -0.000 0.000 0.309 148 F C -3.418 172.616 175.800 0.391 0.000 1.120 148 F CA -2.361 55.838 58.000 0.332 0.000 0.978 148 F CB 1.334 40.479 39.000 0.242 0.000 1.283 148 F HN 0.415 nan 8.300 nan 0.000 0.439 149 P HA 0.238 nan 4.420 nan 0.000 0.302 149 P C -0.881 176.620 177.300 0.335 0.000 1.307 149 P CA -0.170 63.193 63.100 0.438 0.000 0.754 149 P CB 0.937 32.806 31.700 0.281 0.000 1.298 150 E N 0.039 120.219 120.200 -0.034 0.000 2.392 150 E HA 0.204 4.553 4.350 -0.000 0.000 0.256 150 E C -1.769 174.856 176.600 0.041 0.000 1.145 150 E CA -1.070 55.323 56.400 -0.013 0.000 0.929 150 E CB -0.353 29.177 29.700 -0.283 0.000 0.998 150 E HN 0.450 nan 8.360 nan 0.000 0.442 151 P HA 0.316 nan 4.420 nan 0.000 0.288 151 P C -1.142 176.187 177.300 0.048 0.000 1.297 151 P CA -0.623 62.507 63.100 0.050 0.000 0.864 151 P CB 1.116 32.815 31.700 -0.001 0.000 1.237 152 V N 0.077 119.956 119.914 -0.059 0.000 2.555 152 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 152 V C -0.038 175.991 176.094 -0.107 0.000 1.038 152 V CA -0.223 61.962 62.300 -0.191 0.000 0.887 152 V CB 1.896 33.361 31.823 -0.596 0.000 0.991 152 V HN 0.596 nan 8.190 nan 0.000 0.434 153 T N 4.649 119.143 114.554 -0.100 0.000 2.837 153 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 153 T C -0.237 174.403 174.700 -0.100 0.000 0.984 153 T CA -0.252 61.802 62.100 -0.076 0.000 1.049 153 T CB 1.527 70.354 68.868 -0.068 0.000 0.947 153 T HN 0.394 nan 8.240 nan 0.000 0.472 163 S N -0.217 115.497 115.700 0.022 0.000 3.587 163 S HA -0.126 4.344 4.470 -0.000 0.000 0.337 163 S C 1.275 175.886 174.600 0.018 0.000 1.119 163 S CA 1.677 59.878 58.200 0.002 0.000 0.976 163 S CB -1.529 61.667 63.200 -0.006 0.000 0.922 163 S HN 1.170 nan 8.310 nan 0.000 0.503 164 G N -0.548 108.281 108.800 0.047 0.000 2.175 164 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.244 164 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.244 164 G C 0.806 175.741 174.900 0.058 0.000 0.982 164 G CA 0.833 45.965 45.100 0.052 0.000 0.641 164 G HN 1.700 nan 8.290 nan 0.000 0.527 165 A N -0.919 121.939 122.820 0.063 0.000 2.066 165 A HA 0.569 4.889 4.320 -0.000 0.000 0.218 165 A C 1.172 178.799 177.584 0.070 0.000 1.157 165 A CA 1.628 53.697 52.037 0.053 0.000 0.670 165 A CB 0.076 19.100 19.000 0.040 0.000 0.804 165 A HN 1.322 nan 8.150 nan 0.000 0.453 166 L N 0.808 122.101 121.223 0.118 0.000 2.276 166 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 166 L C 0.865 177.798 176.870 0.103 0.000 1.024 166 L CA 0.815 55.728 54.840 0.121 0.000 0.826 166 L CB 1.443 43.620 42.059 0.196 0.000 1.211 166 L HN 0.272 nan 8.230 nan 0.000 0.422 167 T N -1.347 113.229 114.554 0.037 0.000 2.989 167 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 167 T C 0.682 175.349 174.700 -0.056 0.000 0.981 167 T CA 0.176 62.281 62.100 0.009 0.000 0.980 167 T CB -0.155 68.721 68.868 0.012 0.000 1.133 167 T HN 0.449 nan 8.240 nan 0.000 0.489 168 S N 1.852 117.517 115.700 -0.058 0.000 2.549 168 S HA 0.511 4.981 4.470 -0.000 0.000 0.286 168 S C 1.183 175.687 174.600 -0.160 0.000 1.314 168 S CA 0.122 58.267 58.200 -0.091 0.000 1.062 168 S CB -0.127 63.038 63.200 -0.059 0.000 0.865 168 S HN 1.139 nan 8.310 nan 0.000 0.498 172 H N 1.771 120.759 119.070 -0.136 0.000 2.658 172 H HA 0.583 5.139 4.556 -0.000 0.000 0.337 172 H C -0.662 174.521 175.328 -0.242 0.000 1.009 172 H CA -0.431 55.456 56.048 -0.268 0.000 1.231 172 H CB 2.268 31.750 29.762 -0.465 0.000 1.508 172 H HN 0.579 nan 8.280 nan 0.000 0.517 173 T N 4.863 119.370 114.554 -0.079 0.000 2.772 173 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 173 T C 0.288 174.943 174.700 -0.076 0.000 0.994 173 T CA -0.495 61.614 62.100 0.015 0.000 0.951 173 T CB 0.170 69.091 68.868 0.088 0.000 0.933 173 T HN 0.183 nan 8.240 nan 0.000 0.447 174 F N 3.574 123.598 119.950 0.124 0.000 2.382 174 F HA 0.378 4.905 4.527 -0.000 0.000 0.331 174 F C -1.562 174.293 175.800 0.092 0.000 1.121 174 F CA -2.221 55.836 58.000 0.094 0.000 1.183 174 F CB 0.087 39.139 39.000 0.086 0.000 1.207 174 F HN 0.342 nan 8.300 nan 0.000 0.555 175 P HA 0.085 nan 4.420 nan 0.000 0.265 175 P C -0.869 176.559 177.300 0.213 0.000 1.187 175 P CA -0.170 63.042 63.100 0.187 0.000 0.766 175 P CB 0.352 32.143 31.700 0.152 0.000 0.820 176 A N 2.790 125.729 122.820 0.198 0.000 2.406 176 A HA 0.367 4.687 4.320 -0.000 0.000 0.243 176 A C -0.153 177.553 177.584 0.203 0.000 1.082 176 A CA -0.115 52.061 52.037 0.231 0.000 0.786 176 A CB 0.159 19.318 19.000 0.264 0.000 1.029 176 A HN 0.382 nan 8.150 nan 0.000 0.495 177 V N 1.986 122.005 119.914 0.175 0.000 2.628 177 V HA 0.326 4.446 4.120 -0.000 0.000 0.306 177 V C -0.425 175.703 176.094 0.056 0.000 1.045 177 V CA -0.639 61.725 62.300 0.107 0.000 0.905 177 V CB 1.556 33.408 31.823 0.048 0.000 0.997 177 V HN 0.797 nan 8.190 nan 0.000 0.436 178 L N 5.003 126.211 121.223 -0.025 0.000 2.278 178 L HA 0.396 4.736 4.340 -0.000 0.000 0.287 178 L C 0.295 177.050 176.870 -0.192 0.000 1.072 178 L CA 0.527 55.209 54.840 -0.264 0.000 0.819 178 L CB 0.693 42.593 42.059 -0.265 0.000 1.176 178 L HN 0.712 nan 8.230 nan 0.000 0.435 179 Q N 2.194 121.862 119.800 -0.221 0.000 2.382 179 Q HA 0.366 4.706 4.340 -0.000 0.000 0.229 179 Q C 0.535 176.448 176.000 -0.146 0.000 1.006 179 Q CA -0.242 55.476 55.803 -0.143 0.000 0.916 179 Q CB 0.824 29.492 28.738 -0.116 0.000 1.235 179 Q HN 0.849 nan 8.270 nan 0.000 0.512 183 G N 1.303 109.968 108.800 -0.225 0.000 2.148 183 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 183 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 183 G C -0.291 174.361 174.900 -0.414 0.000 0.981 183 G CA 0.559 45.468 45.100 -0.319 0.000 0.670 183 G HN 0.612 nan 8.290 nan 0.000 0.528 184 L N -0.409 120.615 121.223 -0.332 0.000 2.344 184 L HA 0.728 5.068 4.340 -0.000 0.000 0.272 184 L C 0.499 177.105 176.870 -0.442 0.000 1.035 184 L CA -1.956 52.721 54.840 -0.272 0.000 0.807 184 L CB 0.740 42.755 42.059 -0.073 0.000 1.237 184 L HN 0.137 nan 8.230 nan 0.000 0.442 185 Y N -0.036 120.044 120.300 -0.367 0.000 2.354 185 Y HA 0.586 5.136 4.550 -0.000 0.000 0.322 185 Y C 0.660 176.239 175.900 -0.534 0.000 1.253 185 Y CA -0.032 57.740 58.100 -0.547 0.000 1.272 185 Y CB 1.694 39.623 38.460 -0.884 0.000 1.255 185 Y HN 0.538 nan 8.280 nan 0.000 0.500 186 S N 2.159 117.825 115.700 -0.056 0.000 2.533 186 S HA 0.770 5.240 4.470 -0.000 0.000 0.271 186 S C -1.894 172.846 174.600 0.233 0.000 1.143 186 S CA -0.682 57.598 58.200 0.133 0.000 0.891 186 S CB 0.530 63.786 63.200 0.093 0.000 1.105 186 S HN 0.586 nan 8.310 nan 0.000 0.468 187 L N 1.179 122.593 121.223 0.318 0.000 2.409 187 L HA 0.936 5.276 4.340 -0.000 0.000 0.255 187 L C -0.584 176.429 176.870 0.239 0.000 1.027 187 L CA -0.503 54.501 54.840 0.272 0.000 0.834 187 L CB 1.487 43.729 42.059 0.305 0.000 1.426 187 L HN 0.425 nan 8.230 nan 0.000 0.411 188 S N 0.143 116.002 115.700 0.265 0.000 2.532 188 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 188 S C -0.825 174.029 174.600 0.424 0.000 1.083 188 S CA -0.564 57.812 58.200 0.293 0.000 1.025 188 S CB 1.617 64.942 63.200 0.209 0.000 1.056 188 S HN 0.848 nan 8.310 nan 0.000 0.494 189 S N 1.770 117.701 115.700 0.386 0.000 2.532 189 S HA 0.757 5.227 4.470 -0.000 0.000 0.299 189 S C -0.713 174.171 174.600 0.474 0.000 1.105 189 S CA -0.611 57.850 58.200 0.436 0.000 1.018 189 S CB 0.556 64.019 63.200 0.438 0.000 1.021 189 S HN 0.710 nan 8.310 nan 0.000 0.483 190 V N 2.356 122.461 119.914 0.319 0.000 3.074 190 V HA 1.011 5.131 4.120 -0.000 0.000 0.314 190 V C -0.683 175.283 176.094 -0.214 0.000 1.117 190 V CA -0.711 61.653 62.300 0.106 0.000 1.014 190 V CB 1.511 33.460 31.823 0.210 0.000 1.057 190 V HN 0.758 nan 8.190 nan 0.000 0.438 191 V N 2.031 121.686 119.914 -0.431 0.000 2.932 191 V HA 0.798 4.918 4.120 -0.000 0.000 0.307 191 V C -0.166 175.693 176.094 -0.392 0.000 1.147 191 V CA 0.503 62.481 62.300 -0.537 0.000 0.951 191 V CB 2.653 33.926 31.823 -0.917 0.000 1.031 191 V HN 1.477 nan 8.190 nan 0.000 0.426 192 T N 3.625 118.003 114.554 -0.293 0.000 2.829 192 T HA 0.819 5.169 4.350 -0.000 0.000 0.282 192 T C -0.359 174.205 174.700 -0.227 0.000 0.990 192 T CA -0.204 61.766 62.100 -0.216 0.000 1.028 192 T CB 1.356 70.153 68.868 -0.119 0.000 0.951 192 T HN 1.600 nan 8.240 nan 0.000 0.460 193 V N -1.010 118.776 119.914 -0.213 0.000 3.130 193 V HA 0.815 4.934 4.120 -0.000 0.000 0.310 193 V C -3.232 172.814 176.094 -0.080 0.000 1.158 193 V CA -3.364 58.840 62.300 -0.160 0.000 1.029 193 V CB 1.533 33.199 31.823 -0.262 0.000 1.057 193 V HN 0.644 nan 8.190 nan 0.000 0.436 194 P HA 0.277 nan 4.420 nan 0.000 0.267 194 P C 0.718 178.022 177.300 0.008 0.000 1.209 194 P CA 0.339 63.437 63.100 -0.003 0.000 0.763 194 P CB 1.082 32.792 31.700 0.017 0.000 0.816 195 S N 1.842 117.541 115.700 -0.001 0.000 2.419 195 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 195 S C 1.808 176.421 174.600 0.022 0.000 1.016 195 S CA 1.751 59.953 58.200 0.004 0.000 0.974 195 S CB -0.573 62.626 63.200 -0.002 0.000 0.786 195 S HN 0.646 nan 8.310 nan 0.000 0.492 196 S N 1.572 117.287 115.700 0.024 0.000 2.423 196 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 196 S C 1.924 176.551 174.600 0.044 0.000 1.014 196 S CA 1.078 59.295 58.200 0.028 0.000 0.965 196 S CB -0.553 62.659 63.200 0.020 0.000 0.785 196 S HN 0.617 nan 8.310 nan 0.000 0.495 197 S N 2.257 117.998 115.700 0.067 0.000 2.453 197 S HA 0.113 4.583 4.470 -0.000 0.000 0.231 197 S C 1.796 176.479 174.600 0.139 0.000 1.005 197 S CA 0.469 58.730 58.200 0.102 0.000 0.949 197 S CB -0.876 62.421 63.200 0.161 0.000 0.774 197 S HN 0.494 nan 8.310 nan 0.000 0.510 198 L N 1.391 122.695 121.223 0.135 0.000 1.990 198 L HA -0.100 4.240 4.340 -0.000 0.000 0.213 198 L C 2.958 179.893 176.870 0.109 0.000 1.072 198 L CA 1.641 56.571 54.840 0.148 0.000 0.755 198 L CB -1.307 40.801 42.059 0.082 0.000 0.889 198 L HN 0.566 nan 8.230 nan 0.000 0.432 199 G N -1.747 107.093 108.800 0.067 0.000 2.534 199 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 199 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 199 G C 0.886 175.806 174.900 0.033 0.000 1.128 199 G CA 0.864 45.991 45.100 0.046 0.000 0.784 199 G HN 0.386 nan 8.290 nan 0.000 0.542 206 Y N 0.142 120.510 120.300 0.113 0.000 2.350 206 Y HA 0.781 5.331 4.550 -0.000 0.000 0.338 206 Y C -0.065 175.981 175.900 0.244 0.000 0.961 206 Y CA -1.149 57.073 58.100 0.203 0.000 1.100 206 Y CB 1.674 40.254 38.460 0.201 0.000 1.179 206 Y HN 0.679 nan 8.280 nan 0.000 0.454 207 I N 3.490 124.280 120.570 0.367 0.000 2.533 207 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 207 I C -0.681 175.364 176.117 -0.121 0.000 1.056 207 I CA -0.947 60.431 61.300 0.131 0.000 1.057 207 I CB 1.578 39.599 38.000 0.034 0.000 1.240 207 I HN 0.642 nan 8.210 nan 0.000 0.423 208 c N 2.453 120.724 118.600 -0.548 0.000 2.369 208 c HA 0.582 5.152 4.570 -0.000 0.000 0.358 208 c C -0.126 173.646 174.090 -0.530 0.000 1.274 208 c CA -0.852 54.830 56.329 -1.078 0.000 1.935 208 c CB -0.669 40.969 42.510 -1.454 0.000 2.431 208 c HN 0.821 nan 8.230 nan 0.000 0.545 209 N N 2.092 120.518 118.700 -0.456 0.000 2.485 209 N HA 0.515 5.255 4.740 -0.000 0.000 0.243 209 N C -0.920 174.440 175.510 -0.250 0.000 0.987 209 N CA -0.463 52.427 53.050 -0.266 0.000 0.940 209 N CB 1.464 39.845 38.487 -0.177 0.000 1.122 209 N HN 0.629 nan 8.380 nan 0.000 0.509 210 V N 2.115 121.898 119.914 -0.218 0.000 2.394 210 V HA 0.361 4.480 4.120 -0.000 0.000 0.282 210 V C -0.167 175.839 176.094 -0.146 0.000 1.031 210 V CA -0.720 61.464 62.300 -0.193 0.000 0.881 210 V CB 1.164 32.863 31.823 -0.206 0.000 0.982 210 V HN 0.675 nan 8.190 nan 0.000 0.451 211 N N 2.525 121.149 118.700 -0.127 0.000 2.354 211 N HA 0.324 5.064 4.740 -0.000 0.000 0.287 211 N C -1.286 174.184 175.510 -0.067 0.000 1.016 211 N CA -0.501 52.494 53.050 -0.092 0.000 0.871 211 N CB 1.424 39.859 38.487 -0.086 0.000 1.299 211 N HN 0.812 nan 8.380 nan 0.000 0.482 212 H N 2.281 121.248 119.070 -0.172 0.000 2.736 212 H HA 0.327 4.883 4.556 -0.000 0.000 0.271 212 H C 0.781 176.036 175.328 -0.122 0.000 1.184 212 H CA -0.302 55.638 56.048 -0.180 0.000 1.378 212 H CB 0.706 30.340 29.762 -0.213 0.000 1.428 212 H HN 0.504 nan 8.280 nan 0.000 0.500 213 K N 3.655 123.870 120.400 -0.307 0.000 2.044 213 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 213 K C -0.856 175.540 176.600 -0.341 0.000 1.049 213 K CA 2.029 58.160 56.287 -0.261 0.000 0.927 213 K CB -0.484 31.907 32.500 -0.182 0.000 0.713 213 K HN 0.494 nan 8.250 nan 0.000 0.443 214 P HA -0.163 nan 4.420 nan 0.000 0.216 214 P C 0.901 178.022 177.300 -0.298 0.000 1.150 214 P CA 1.595 64.458 63.100 -0.394 0.000 0.837 214 P CB 0.071 31.513 31.700 -0.430 0.000 0.786 215 S N -2.755 112.744 115.700 -0.336 0.000 2.597 215 S HA 0.113 4.583 4.470 -0.000 0.000 0.224 215 S C 0.843 175.407 174.600 -0.059 0.000 0.955 215 S CA -0.305 57.849 58.200 -0.078 0.000 0.933 215 S CB -1.094 62.178 63.200 0.120 0.000 0.788 215 S HN -0.021 nan 8.310 nan 0.000 0.488 216 N N 1.309 119.946 118.700 -0.106 0.000 2.721 216 N HA -0.122 4.618 4.740 -0.000 0.000 0.249 216 N C -1.165 174.316 175.510 -0.047 0.000 1.072 216 N CA 1.267 54.272 53.050 -0.076 0.000 0.710 216 N CB -1.592 36.859 38.487 -0.060 0.000 0.993 216 N HN 0.588 nan 8.380 nan 0.000 0.547 217 T N 1.193 115.730 114.554 -0.028 0.000 2.779 217 T HA 0.399 4.749 4.350 -0.000 0.000 0.280 217 T C 0.197 174.875 174.700 -0.037 0.000 0.987 217 T CA -0.481 61.608 62.100 -0.018 0.000 0.966 217 T CB 1.952 70.827 68.868 0.012 0.000 0.933 217 T HN -0.016 nan 8.240 nan 0.000 0.442 218 K N 2.434 122.802 120.400 -0.053 0.000 2.376 218 K HA 0.686 5.006 4.320 -0.000 0.000 0.257 218 K C -1.327 175.225 176.600 -0.079 0.000 0.939 218 K CA -0.849 55.396 56.287 -0.070 0.000 0.809 218 K CB 2.541 35.002 32.500 -0.065 0.000 1.121 218 K HN 0.287 nan 8.250 nan 0.000 0.425 219 V N 2.836 122.689 119.914 -0.103 0.000 2.577 219 V HA 0.219 4.338 4.120 -0.000 0.000 0.303 219 V C -0.880 175.137 176.094 -0.128 0.000 1.042 219 V CA -0.978 61.256 62.300 -0.111 0.000 0.872 219 V CB 1.972 33.715 31.823 -0.132 0.000 0.998 219 V HN 0.698 nan 8.190 nan 0.000 0.423 220 D N 3.797 124.134 120.400 -0.106 0.000 2.193 220 D HA 0.506 5.145 4.640 -0.000 0.000 0.244 220 D C -0.414 175.829 176.300 -0.095 0.000 1.064 220 D CA -0.562 53.372 54.000 -0.111 0.000 0.845 220 D CB 2.465 43.217 40.800 -0.081 0.000 1.148 220 D HN 0.284 nan 8.370 nan 0.000 0.464 221 K N 2.123 122.456 120.400 -0.111 0.000 2.535 221 K HA 0.234 4.554 4.320 -0.000 0.000 0.253 221 K C -0.599 175.997 176.600 -0.007 0.000 0.953 221 K CA -0.636 55.613 56.287 -0.063 0.000 0.863 221 K CB 1.270 33.723 32.500 -0.078 0.000 1.111 221 K HN 0.203 nan 8.250 nan 0.000 0.431 226 E N 4.999 125.289 120.200 0.149 0.000 2.317 226 E HA 0.769 5.119 4.350 -0.000 0.000 0.270 226 E C -2.972 173.685 176.600 0.094 0.000 0.885 226 E CA -2.290 54.185 56.400 0.125 0.000 0.760 226 E CB 2.685 32.443 29.700 0.098 0.000 1.227 226 E HN 0.398 nan 8.360 nan 0.000 0.434 227 P HA -0.075 nan 4.420 nan 0.000 0.264 227 P C -0.524 176.806 177.300 0.049 0.000 1.179 227 P CA 0.133 63.267 63.100 0.056 0.000 0.763 227 P CB 0.659 32.388 31.700 0.049 0.000 0.806 228 K N 0.000 120.425 120.400 0.041 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.308 56.287 0.036 0.000 0.838 228 K CB 0.000 32.518 32.500 0.030 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543