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 3hf9_1_L DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.727 174.700 0.046 0.000 1.109 2 T CA 0.000 62.128 62.100 0.046 0.000 1.349 2 T CB 0.000 68.905 68.868 0.062 0.000 0.612 3 I N 2.306 122.905 120.570 0.050 0.000 2.530 3 I HA 0.762 4.932 4.170 -0.000 0.000 0.297 3 I C -0.271 175.887 176.117 0.069 0.000 1.011 3 I CA -1.030 60.304 61.300 0.056 0.000 1.107 3 I CB 1.756 39.790 38.000 0.056 0.000 1.285 3 I HN 0.424 nan 8.210 nan 0.000 0.436 4 V N 4.009 123.969 119.914 0.076 0.000 2.876 4 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 4 V C -0.489 175.665 176.094 0.101 0.000 1.085 4 V CA -0.443 61.909 62.300 0.087 0.000 0.945 4 V CB 2.239 34.111 31.823 0.081 0.000 1.017 4 V HN 0.970 nan 8.190 nan 0.000 0.428 5 A N 4.870 127.759 122.820 0.115 0.000 2.549 5 A HA 0.994 5.313 4.320 -0.000 0.000 0.297 5 A C -1.584 176.089 177.584 0.147 0.000 1.061 5 A CA -0.475 51.640 52.037 0.130 0.000 0.690 5 A CB 1.862 20.937 19.000 0.124 0.000 1.287 5 A HN 1.568 nan 8.150 nan 0.000 0.402 6 L N -1.480 119.847 121.223 0.172 0.000 2.671 6 L HA 0.794 5.134 4.340 -0.000 0.000 0.259 6 L C -1.059 175.954 176.870 0.238 0.000 1.021 6 L CA -0.764 54.200 54.840 0.206 0.000 0.871 6 L CB 1.580 43.793 42.059 0.255 0.000 1.472 6 L HN 0.506 nan 8.230 nan 0.000 0.410 7 K N 1.274 121.834 120.400 0.267 0.000 2.206 7 K HA 0.649 4.969 4.320 -0.000 0.000 0.264 7 K C -1.609 175.178 176.600 0.311 0.000 0.967 7 K CA -0.572 55.834 56.287 0.198 0.000 0.844 7 K CB 1.630 34.198 32.500 0.114 0.000 1.099 7 K HN 0.706 nan 8.250 nan 0.000 0.441 8 Y N -0.101 120.298 120.300 0.165 0.000 2.602 8 Y HA 0.582 5.132 4.550 -0.000 0.000 0.342 8 Y C -2.924 173.027 175.900 0.084 0.000 1.029 8 Y CA -3.799 54.363 58.100 0.103 0.000 1.080 8 Y CB 0.439 38.950 38.460 0.085 0.000 1.284 8 Y HN 0.392 nan 8.280 nan 0.000 0.485 9 P HA 0.160 nan 4.420 nan 0.000 0.263 9 P C 0.683 178.038 177.300 0.091 0.000 1.195 9 P CA 2.098 65.265 63.100 0.111 0.000 0.762 9 P CB 0.639 32.421 31.700 0.137 0.000 0.799 10 G N 2.063 110.860 108.800 -0.004 0.000 2.168 10 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.263 10 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.263 10 G C 0.410 175.336 174.900 0.044 0.000 0.977 10 G CA -0.094 45.056 45.100 0.084 0.000 0.659 10 G HN 0.963 nan 8.290 nan 0.000 0.533 11 G N -2.270 106.207 108.800 -0.538 0.000 2.623 11 G HA2 0.810 4.770 3.960 -0.000 0.000 0.290 11 G HA3 0.810 4.770 3.960 -0.000 0.000 0.290 11 G C -0.867 173.454 174.900 -0.965 0.000 1.437 11 G CA 0.363 44.978 45.100 -0.808 0.000 0.798 11 G HN 1.763 nan 8.290 nan 0.000 0.488 12 V N -2.221 117.529 119.914 -0.274 0.000 2.876 12 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 12 V C -1.004 175.237 176.094 0.245 0.000 1.085 12 V CA -1.051 61.254 62.300 0.008 0.000 0.945 12 V CB 1.351 33.212 31.823 0.065 0.000 1.017 12 V HN 1.557 nan 8.190 nan 0.000 0.428 13 V N 6.101 126.185 119.914 0.284 0.000 2.588 13 V HA 0.786 4.906 4.120 -0.000 0.000 0.304 13 V C -0.677 175.525 176.094 0.179 0.000 1.042 13 V CA -0.542 61.909 62.300 0.252 0.000 0.877 13 V CB 1.777 33.758 31.823 0.264 0.000 0.996 13 V HN 1.217 nan 8.190 nan 0.000 0.425 14 M N 6.508 126.194 119.600 0.144 0.000 2.395 14 M HA 0.898 5.378 4.480 -0.000 0.000 0.307 14 M C -0.889 175.466 176.300 0.092 0.000 1.091 14 M CA -0.311 55.061 55.300 0.120 0.000 0.919 14 M CB 1.865 34.538 32.600 0.122 0.000 1.662 14 M HN 0.960 nan 8.290 nan 0.000 0.440 15 A N 2.814 125.683 122.820 0.082 0.000 2.556 15 A HA 0.992 5.312 4.320 -0.000 0.000 0.294 15 A C -0.960 176.657 177.584 0.056 0.000 1.091 15 A CA -0.434 51.642 52.037 0.064 0.000 0.704 15 A CB 1.964 21.006 19.000 0.071 0.000 1.300 15 A HN 0.990 nan 8.150 nan 0.000 0.406 16 G N 0.852 109.677 108.800 0.041 0.000 2.759 16 G HA2 0.541 4.501 3.960 -0.000 0.000 0.297 16 G HA3 0.541 4.501 3.960 -0.000 0.000 0.297 16 G C -1.105 173.812 174.900 0.029 0.000 1.434 16 G CA -0.173 44.947 45.100 0.034 0.000 0.980 16 G HN 0.960 nan 8.290 nan 0.000 0.531 17 D N 0.266 120.683 120.400 0.029 0.000 2.372 17 D HA 0.166 4.806 4.640 -0.000 0.000 0.243 17 D C 0.350 176.657 176.300 0.011 0.000 1.297 17 D CA -0.436 53.578 54.000 0.023 0.000 0.958 17 D CB 1.245 42.054 40.800 0.014 0.000 1.114 17 D HN 0.262 nan 8.370 nan 0.000 0.496 18 R N -0.909 119.593 120.500 0.003 0.000 2.437 18 R HA 0.141 4.481 4.340 -0.000 0.000 0.257 18 R C 0.681 176.978 176.300 -0.004 0.000 0.927 18 R CA -0.443 55.657 56.100 0.000 0.000 1.078 18 R CB -0.123 30.176 30.300 -0.001 0.000 1.161 18 R HN 0.453 nan 8.270 nan 0.000 0.529 19 R N 1.641 122.136 120.500 -0.008 0.000 2.560 19 R HA 0.250 4.590 4.340 -0.000 0.000 0.270 19 R C -0.524 175.775 176.300 -0.001 0.000 1.074 19 R CA 0.081 56.175 56.100 -0.010 0.000 1.140 19 R CB 0.836 31.125 30.300 -0.019 0.000 1.073 19 R HN 0.071 nan 8.270 nan 0.000 0.527 20 S N 0.487 116.186 115.700 -0.000 0.000 2.543 20 S HA 0.481 4.951 4.470 -0.000 0.000 0.271 20 S C -1.052 173.548 174.600 0.000 0.000 1.148 20 S CA -0.735 57.467 58.200 0.004 0.000 0.914 20 S CB 1.600 64.806 63.200 0.011 0.000 1.096 20 S HN 0.745 nan 8.310 nan 0.000 0.471 21 T N -0.214 114.340 114.554 0.000 0.000 2.912 21 T HA 0.664 5.014 4.350 -0.000 0.000 0.288 21 T C -0.654 174.046 174.700 0.000 0.000 1.030 21 T CA -0.701 61.398 62.100 -0.002 0.000 1.020 21 T CB 1.748 70.614 68.868 -0.004 0.000 1.056 21 T HN 0.722 nan 8.240 nan 0.000 0.480 22 Q N 0.811 120.611 119.800 -0.001 0.000 2.571 22 Q HA 0.503 4.843 4.340 -0.000 0.000 0.243 22 Q C 0.875 176.875 176.000 -0.001 0.000 1.055 22 Q CA 0.539 56.342 55.803 -0.000 0.000 0.815 22 Q CB -0.203 28.535 28.738 0.000 0.000 1.151 22 Q HN 1.284 nan 8.270 nan 0.000 0.519 23 G N 2.887 111.687 108.800 -0.001 0.000 2.559 23 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.282 23 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.282 23 G C 0.634 175.532 174.900 -0.003 0.000 1.177 23 G CA 0.310 45.410 45.100 -0.002 0.000 0.960 23 G HN 0.555 nan 8.290 nan 0.000 0.540 24 N N 0.581 119.278 118.700 -0.004 0.000 2.409 24 N HA 0.198 4.938 4.740 -0.000 0.000 0.174 24 N C 1.311 176.816 175.510 -0.008 0.000 1.037 24 N CA 0.524 53.570 53.050 -0.007 0.000 0.898 24 N CB -0.085 38.398 38.487 -0.007 0.000 1.010 24 N HN 0.554 nan 8.380 nan 0.000 0.445 25 M N 0.827 120.423 119.600 -0.007 0.000 2.238 25 M HA 0.175 4.654 4.480 -0.000 0.000 0.347 25 M C 0.046 176.341 176.300 -0.008 0.000 1.173 25 M CA 0.196 55.492 55.300 -0.007 0.000 1.147 25 M CB 1.265 33.861 32.600 -0.005 0.000 1.547 25 M HN -0.129 nan 8.290 nan 0.000 0.455 26 I N 2.244 122.809 120.570 -0.010 0.000 2.337 26 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 26 I C 0.835 176.947 176.117 -0.007 0.000 1.046 26 I CA 0.033 61.327 61.300 -0.011 0.000 1.324 26 I CB 0.930 38.921 38.000 -0.016 0.000 1.409 26 I HN 0.844 nan 8.210 nan 0.000 0.494 27 S N 3.480 119.178 115.700 -0.004 0.000 2.524 27 S HA 0.352 4.822 4.470 -0.000 0.000 0.215 27 S C 0.568 175.170 174.600 0.003 0.000 0.986 27 S CA -0.164 58.036 58.200 0.000 0.000 0.911 27 S CB 0.620 63.822 63.200 0.003 0.000 0.805 27 S HN 0.717 nan 8.310 nan 0.000 0.501 28 G N 0.458 109.258 108.800 0.001 0.000 2.768 28 G HA2 0.535 4.495 3.960 -0.000 0.000 0.297 28 G HA3 0.535 4.495 3.960 -0.000 0.000 0.297 28 G C -0.289 174.610 174.900 -0.003 0.000 1.430 28 G CA -0.944 44.158 45.100 0.003 0.000 1.030 28 G HN 0.096 nan 8.290 nan 0.000 0.553 29 R N 0.458 120.956 120.500 -0.004 0.000 2.446 29 R HA 0.155 4.495 4.340 -0.000 0.000 0.254 29 R C 0.337 176.633 176.300 -0.008 0.000 0.918 29 R CA 0.376 56.468 56.100 -0.013 0.000 1.069 29 R CB 0.994 31.281 30.300 -0.021 0.000 1.194 29 R HN 0.641 nan 8.270 nan 0.000 0.534 30 D N 0.293 120.697 120.400 0.006 0.000 2.433 30 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 30 D C 0.409 176.723 176.300 0.024 0.000 1.114 30 D CA -0.122 53.888 54.000 0.016 0.000 0.837 30 D CB 0.332 41.145 40.800 0.022 0.000 0.984 30 D HN -0.201 nan 8.370 nan 0.000 0.505 31 V N 2.250 122.178 119.914 0.022 0.000 2.509 31 V HA -0.043 4.077 4.120 -0.000 0.000 0.297 31 V C 0.888 176.992 176.094 0.017 0.000 1.014 31 V CA 0.293 62.612 62.300 0.033 0.000 1.127 31 V CB -0.081 31.760 31.823 0.031 0.000 0.925 31 V HN 0.048 nan 8.190 nan 0.000 0.480 32 R N 4.868 125.380 120.500 0.020 0.000 2.234 32 R HA 0.313 4.653 4.340 -0.000 0.000 0.324 32 R C 0.446 176.685 176.300 -0.102 0.000 1.054 32 R CA -0.354 55.687 56.100 -0.099 0.000 0.912 32 R CB 1.145 31.330 30.300 -0.191 0.000 1.030 32 R HN 0.635 nan 8.270 nan 0.000 0.455 33 K N 0.929 121.248 120.400 -0.134 0.000 2.380 33 K HA 0.162 4.482 4.320 -0.000 0.000 0.198 33 K C -0.044 176.514 176.600 -0.070 0.000 1.070 33 K CA 0.183 56.455 56.287 -0.026 0.000 1.040 33 K CB 1.175 33.684 32.500 0.014 0.000 0.903 33 K HN 0.204 nan 8.250 nan 0.000 0.549 34 V N 2.005 121.767 119.914 -0.253 0.000 2.417 34 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 34 V C -1.086 174.787 176.094 -0.368 0.000 1.024 34 V CA -0.678 61.527 62.300 -0.158 0.000 0.861 34 V CB 0.665 32.453 31.823 -0.058 0.000 0.985 34 V HN 0.056 nan 8.190 nan 0.000 0.436 35 Y N 3.533 123.893 120.300 0.100 0.000 2.576 35 Y HA 0.598 5.147 4.550 -0.000 0.000 0.346 35 Y C 0.101 176.064 175.900 0.104 0.000 1.018 35 Y CA -0.970 57.186 58.100 0.094 0.000 1.050 35 Y CB 2.086 40.602 38.460 0.094 0.000 1.280 35 Y HN 0.410 nan 8.280 nan 0.000 0.474 36 I N 2.253 122.976 120.570 0.254 0.000 2.291 36 I HA 0.081 4.251 4.170 -0.000 0.000 0.292 36 I C 1.030 177.246 176.117 0.165 0.000 1.064 36 I CA -0.121 61.285 61.300 0.177 0.000 1.269 36 I CB 1.269 39.337 38.000 0.114 0.000 1.418 36 I HN 0.884 nan 8.210 nan 0.000 0.485 37 T N 1.382 116.047 114.554 0.184 0.000 2.777 37 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 37 T C 0.428 175.155 174.700 0.044 0.000 1.040 37 T CA 1.148 63.331 62.100 0.139 0.000 1.141 37 T CB -0.110 68.913 68.868 0.259 0.000 0.868 37 T HN 0.733 nan 8.240 nan 0.000 0.444 38 D N -0.684 119.756 120.400 0.067 0.000 2.825 38 D HA 0.207 4.847 4.640 -0.000 0.000 0.327 38 D C -0.108 176.217 176.300 0.042 0.000 1.277 38 D CA -0.633 53.391 54.000 0.039 0.000 0.950 38 D CB 0.299 41.112 40.800 0.023 0.000 1.438 38 D HN -0.165 nan 8.370 nan 0.000 0.526 39 D N -0.889 119.522 120.400 0.017 0.000 2.123 39 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 39 D C 0.747 176.894 176.300 -0.255 0.000 0.992 39 D CA 1.551 55.475 54.000 -0.128 0.000 0.833 39 D CB -0.126 40.581 40.800 -0.155 0.000 0.954 39 D HN 0.415 nan 8.370 nan 0.000 0.455 40 Y N -0.169 120.190 120.300 0.099 0.000 2.555 40 Y HA 0.186 4.735 4.550 -0.000 0.000 0.259 40 Y C 0.585 176.609 175.900 0.207 0.000 1.179 40 Y CA -0.261 57.928 58.100 0.148 0.000 1.230 40 Y CB 0.649 39.215 38.460 0.176 0.000 1.146 40 Y HN -0.152 nan 8.280 nan 0.000 0.526 41 T N -1.940 112.781 114.554 0.279 0.000 2.894 41 T HA 0.896 5.246 4.350 -0.000 0.000 0.309 41 T C -0.912 173.934 174.700 0.243 0.000 1.208 41 T CA -0.747 61.533 62.100 0.301 0.000 1.016 41 T CB 2.057 71.135 68.868 0.349 0.000 1.192 41 T HN 0.047 nan 8.240 nan 0.000 0.491 42 A N 1.410 124.382 122.820 0.254 0.000 2.572 42 A HA 0.951 5.271 4.320 -0.000 0.000 0.295 42 A C -0.122 177.607 177.584 0.241 0.000 1.072 42 A CA -0.616 51.560 52.037 0.231 0.000 0.691 42 A CB 1.673 20.783 19.000 0.182 0.000 1.291 42 A HN 1.732 nan 8.150 nan 0.000 0.404 43 T N -0.981 113.724 114.554 0.251 0.000 2.861 43 T HA 0.759 5.109 4.350 -0.000 0.000 0.287 43 T C -0.035 174.794 174.700 0.215 0.000 1.003 43 T CA -0.004 62.238 62.100 0.237 0.000 0.977 43 T CB 1.626 70.664 68.868 0.284 0.000 0.996 43 T HN 1.696 nan 8.240 nan 0.000 0.448 44 G N 2.052 110.947 108.800 0.157 0.000 2.461 44 G HA2 0.664 4.624 3.960 -0.000 0.000 0.323 44 G HA3 0.664 4.624 3.960 -0.000 0.000 0.323 44 G C -1.290 173.652 174.900 0.070 0.000 1.229 44 G CA -0.870 44.298 45.100 0.115 0.000 0.941 44 G HN 0.747 nan 8.290 nan 0.000 0.477 45 I N 1.137 121.737 120.570 0.050 0.000 2.498 45 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 45 I C 0.653 176.767 176.117 -0.004 0.000 1.032 45 I CA -0.833 60.450 61.300 -0.029 0.000 1.073 45 I CB 2.309 40.252 38.000 -0.095 0.000 1.251 45 I HN 0.565 nan 8.210 nan 0.000 0.426 46 A N 4.909 127.720 122.820 -0.015 0.000 3.063 46 A HA 0.710 5.030 4.320 -0.000 0.000 0.263 46 A C 0.590 178.170 177.584 -0.007 0.000 1.736 46 A CA 0.328 52.365 52.037 0.001 0.000 1.408 46 A CB -1.240 17.763 19.000 0.005 0.000 1.108 46 A HN 0.876 nan 8.150 nan 0.000 0.621 47 G N -0.557 108.243 108.800 -0.000 0.000 3.135 47 G HA2 0.575 4.535 3.960 -0.000 0.000 0.278 47 G HA3 0.575 4.535 3.960 -0.000 0.000 0.278 47 G C 0.162 175.072 174.900 0.017 0.000 1.302 47 G CA 0.228 45.327 45.100 -0.003 0.000 0.880 47 G HN 0.708 nan 8.290 nan 0.000 0.574 48 T N -1.850 112.714 114.554 0.017 0.000 2.795 48 T HA 0.407 4.757 4.350 -0.000 0.000 0.314 48 T C 1.861 176.591 174.700 0.051 0.000 1.069 48 T CA 0.977 63.093 62.100 0.027 0.000 1.071 48 T CB 1.025 69.906 68.868 0.021 0.000 0.988 48 T HN 1.355 nan 8.240 nan 0.000 0.543 49 A N 1.909 124.763 122.820 0.057 0.000 1.908 49 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 49 A C 2.734 180.377 177.584 0.097 0.000 1.181 49 A CA 2.171 54.261 52.037 0.088 0.000 0.627 49 A CB -1.607 17.439 19.000 0.076 0.000 0.818 49 A HN 1.334 nan 8.150 nan 0.000 0.445 50 A N -0.659 122.199 122.820 0.062 0.000 1.877 50 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 50 A C 2.239 179.855 177.584 0.053 0.000 1.186 50 A CA 1.799 53.864 52.037 0.048 0.000 0.620 50 A CB -0.981 18.037 19.000 0.031 0.000 0.822 50 A HN 0.423 nan 8.150 nan 0.000 0.443 51 V N -0.061 119.885 119.914 0.053 0.000 2.343 51 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 51 V C 3.047 179.199 176.094 0.097 0.000 1.051 51 V CA 1.985 64.318 62.300 0.054 0.000 1.036 51 V CB -1.281 30.551 31.823 0.015 0.000 0.654 51 V HN 0.615 nan 8.190 nan 0.000 0.451 52 A N 0.112 123.004 122.820 0.120 0.000 1.933 52 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 52 A C 2.321 180.040 177.584 0.225 0.000 1.175 52 A CA 2.155 54.318 52.037 0.209 0.000 0.628 52 A CB -0.569 18.587 19.000 0.260 0.000 0.814 52 A HN 0.424 nan 8.150 nan 0.000 0.444 53 V N -0.658 119.304 119.914 0.080 0.000 2.255 53 V HA -0.148 3.972 4.120 -0.000 0.000 0.243 53 V C 2.292 178.311 176.094 -0.126 0.000 1.038 53 V CA 1.648 63.796 62.300 -0.254 0.000 1.008 53 V CB -1.106 30.584 31.823 -0.223 0.000 0.645 53 V HN 0.407 nan 8.190 nan 0.000 0.449 54 E N -0.075 120.113 120.200 -0.019 0.000 2.171 54 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 54 E C 1.893 178.517 176.600 0.040 0.000 0.997 54 E CA 1.665 58.066 56.400 0.001 0.000 0.810 54 E CB -0.364 29.353 29.700 0.028 0.000 0.738 54 E HN 0.709 nan 8.360 nan 0.000 0.467 55 F N 0.917 120.840 119.950 -0.046 0.000 2.094 55 F HA -0.052 4.475 4.527 -0.000 0.000 0.291 55 F C 2.326 178.127 175.800 0.001 0.000 1.109 55 F CA 1.374 59.356 58.000 -0.031 0.000 1.221 55 F CB -0.327 38.649 39.000 -0.040 0.000 1.014 55 F HN -0.011 nan 8.300 nan 0.000 0.473 56 A N 0.786 123.679 122.820 0.121 0.000 1.892 56 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 56 A C 2.280 179.831 177.584 -0.055 0.000 1.188 56 A CA 2.128 54.196 52.037 0.052 0.000 0.631 56 A CB -1.082 17.996 19.000 0.130 0.000 0.822 56 A HN 0.502 nan 8.150 nan 0.000 0.447 57 R N -1.055 119.377 120.500 -0.115 0.000 2.112 57 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 57 R C 2.069 178.308 176.300 -0.103 0.000 1.137 57 R CA 2.027 58.060 56.100 -0.112 0.000 0.944 57 R CB -0.491 29.741 30.300 -0.113 0.000 0.857 57 R HN 0.453 nan 8.270 nan 0.000 0.435 58 L N -0.219 120.926 121.223 -0.130 0.000 2.017 58 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 58 L C 2.013 178.800 176.870 -0.138 0.000 1.073 58 L CA 1.825 56.580 54.840 -0.143 0.000 0.745 58 L CB -1.110 40.843 42.059 -0.176 0.000 0.894 58 L HN 0.264 nan 8.230 nan 0.000 0.432 59 Y N 0.431 120.510 120.300 -0.369 0.000 2.165 59 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 59 Y C 2.407 178.207 175.900 -0.167 0.000 1.155 59 Y CA 1.712 59.618 58.100 -0.324 0.000 1.164 59 Y CB -0.784 37.428 38.460 -0.413 0.000 0.978 59 Y HN 0.272 nan 8.280 nan 0.000 0.513 60 A N -0.897 121.828 122.820 -0.159 0.000 1.902 60 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 60 A C 2.439 179.928 177.584 -0.158 0.000 1.181 60 A CA 1.925 53.853 52.037 -0.181 0.000 0.623 60 A CB -1.311 17.647 19.000 -0.069 0.000 0.818 60 A HN 0.317 nan 8.150 nan 0.000 0.443 61 V N 0.073 119.917 119.914 -0.118 0.000 2.295 61 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 61 V C 2.525 178.578 176.094 -0.070 0.000 1.049 61 V CA 2.250 64.504 62.300 -0.078 0.000 1.024 61 V CB -0.702 31.072 31.823 -0.082 0.000 0.648 61 V HN 0.600 nan 8.190 nan 0.000 0.447 62 E N -0.141 119.983 120.200 -0.127 0.000 2.038 62 E HA -0.228 4.121 4.350 -0.000 0.000 0.195 62 E C 2.278 178.843 176.600 -0.059 0.000 1.000 62 E CA 1.634 57.977 56.400 -0.095 0.000 0.803 62 E CB -0.247 29.384 29.700 -0.115 0.000 0.750 62 E HN 0.504 nan 8.360 nan 0.000 0.448 63 L N 0.492 121.575 121.223 -0.234 0.000 2.013 63 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 63 L C 2.732 179.591 176.870 -0.019 0.000 1.073 63 L CA 1.781 56.501 54.840 -0.201 0.000 0.753 63 L CB -0.546 41.288 42.059 -0.374 0.000 0.890 63 L HN 0.230 nan 8.230 nan 0.000 0.432 64 E N -0.738 119.451 120.200 -0.018 0.000 2.072 64 E HA -0.270 4.080 4.350 -0.000 0.000 0.190 64 E C 2.248 178.888 176.600 0.067 0.000 0.982 64 E CA 0.940 57.355 56.400 0.025 0.000 0.803 64 E CB -0.207 29.496 29.700 0.005 0.000 0.755 64 E HN 0.443 nan 8.360 nan 0.000 0.453 65 H N -0.503 118.558 119.070 -0.015 0.000 2.292 65 H HA -0.273 4.283 4.556 -0.000 0.000 0.292 65 H C 2.022 177.362 175.328 0.021 0.000 1.100 65 H CA 2.311 58.356 56.048 -0.005 0.000 1.238 65 H CB -0.463 29.295 29.762 -0.007 0.000 1.355 65 H HN 0.407 nan 8.280 nan 0.000 0.484 66 Y N 1.368 121.671 120.300 0.004 0.000 2.128 66 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 66 Y C 2.871 178.718 175.900 -0.087 0.000 1.154 66 Y CA 2.230 60.296 58.100 -0.058 0.000 1.149 66 Y CB -0.357 38.090 38.460 -0.022 0.000 0.976 66 Y HN 0.357 nan 8.280 nan 0.000 0.505 67 E N 0.212 120.468 120.200 0.093 0.000 2.110 67 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 67 E C 2.035 178.567 176.600 -0.112 0.000 0.988 67 E CA 1.364 57.771 56.400 0.011 0.000 0.804 67 E CB -0.077 29.669 29.700 0.077 0.000 0.745 67 E HN 0.514 nan 8.360 nan 0.000 0.458 68 K N 0.150 120.478 120.400 -0.120 0.000 2.097 68 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 68 K C 2.265 178.743 176.600 -0.203 0.000 1.050 68 K CA 0.951 57.155 56.287 -0.137 0.000 0.938 68 K CB -0.032 32.395 32.500 -0.121 0.000 0.718 68 K HN 0.235 nan 8.250 nan 0.000 0.442 69 L N 0.749 121.786 121.223 -0.309 0.000 2.109 69 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 69 L C 1.626 178.311 176.870 -0.309 0.000 1.086 69 L CA 1.021 55.666 54.840 -0.324 0.000 0.760 69 L CB -0.017 41.800 42.059 -0.402 0.000 0.910 69 L HN 0.138 nan 8.230 nan 0.000 0.437 70 E N -0.863 119.088 120.200 -0.414 0.000 2.526 70 E HA 0.153 4.503 4.350 -0.000 0.000 0.208 70 E C 1.469 177.943 176.600 -0.210 0.000 0.997 70 E CA 0.704 56.878 56.400 -0.377 0.000 0.961 70 E CB 1.042 30.335 29.700 -0.678 0.000 1.030 70 E HN 0.403 nan 8.360 nan 0.000 0.483 71 G N 1.315 110.020 108.800 -0.158 0.000 2.347 71 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.247 71 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.247 71 G C 0.617 175.501 174.900 -0.026 0.000 1.037 71 G CA 0.770 45.825 45.100 -0.075 0.000 0.622 71 G HN 0.335 nan 8.290 nan 0.000 0.521 72 V N -2.918 116.990 119.914 -0.010 0.000 3.074 72 V HA 0.915 5.035 4.120 -0.000 0.000 0.314 72 V C -2.638 173.559 176.094 0.172 0.000 1.117 72 V CA -2.602 59.745 62.300 0.079 0.000 1.014 72 V CB 1.962 33.848 31.823 0.106 0.000 1.057 72 V HN 0.074 nan 8.190 nan 0.000 0.438 73 P HA 0.410 nan 4.420 nan 0.000 0.276 73 P C -0.360 177.017 177.300 0.128 0.000 1.244 73 P CA -0.460 62.739 63.100 0.164 0.000 0.801 73 P CB 0.458 32.208 31.700 0.083 0.000 1.006 74 L N 0.799 121.979 121.223 -0.070 0.000 2.483 74 L HA 0.126 4.466 4.340 -0.000 0.000 0.275 74 L C 1.408 178.172 176.870 -0.176 0.000 1.220 74 L CA -0.002 54.666 54.840 -0.287 0.000 0.833 74 L CB -0.185 41.574 42.059 -0.500 0.000 1.102 74 L HN 0.494 nan 8.230 nan 0.000 0.490 75 T N -1.440 113.015 114.554 -0.164 0.000 2.802 75 T HA -0.026 4.324 4.350 -0.000 0.000 0.305 75 T C 0.934 175.574 174.700 -0.100 0.000 1.053 75 T CA -0.220 61.790 62.100 -0.149 0.000 1.058 75 T CB 0.421 69.242 68.868 -0.078 0.000 0.988 75 T HN 0.431 nan 8.240 nan 0.000 0.539 76 F N 1.749 121.588 119.950 -0.186 0.000 2.095 76 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 76 F C 2.693 178.410 175.800 -0.138 0.000 1.104 76 F CA 1.904 59.824 58.000 -0.134 0.000 1.232 76 F CB -1.162 37.771 39.000 -0.111 0.000 0.987 76 F HN 0.787 nan 8.300 nan 0.000 0.475 77 A N 0.308 123.077 122.820 -0.084 0.000 1.903 77 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 77 A C 2.544 179.945 177.584 -0.305 0.000 1.191 77 A CA 2.163 54.071 52.037 -0.215 0.000 0.638 77 A CB -1.877 17.057 19.000 -0.110 0.000 0.823 77 A HN 0.538 nan 8.150 nan 0.000 0.451 78 G N -0.519 108.133 108.800 -0.246 0.000 2.446 78 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 78 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 78 G C 1.658 176.379 174.900 -0.298 0.000 1.168 78 G CA 1.203 46.141 45.100 -0.269 0.000 0.771 78 G HN 0.616 nan 8.290 nan 0.000 0.551 79 K N -0.039 120.164 120.400 -0.328 0.000 2.044 79 K HA -0.054 4.266 4.320 -0.000 0.000 0.210 79 K C 2.451 178.915 176.600 -0.227 0.000 1.049 79 K CA 1.269 57.397 56.287 -0.266 0.000 0.927 79 K CB -0.311 31.995 32.500 -0.324 0.000 0.713 79 K HN 0.340 nan 8.250 nan 0.000 0.443 80 I N 1.314 121.604 120.570 -0.467 0.000 2.226 80 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 80 I C 2.308 178.212 176.117 -0.356 0.000 1.100 80 I CA 1.022 62.051 61.300 -0.452 0.000 1.374 80 I CB -0.367 37.212 38.000 -0.700 0.000 1.057 80 I HN 0.230 nan 8.210 nan 0.000 0.413 81 N N 1.078 119.557 118.700 -0.368 0.000 2.043 81 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 81 N C 1.943 177.383 175.510 -0.116 0.000 1.037 81 N CA 1.516 54.408 53.050 -0.263 0.000 0.851 81 N CB -0.033 38.325 38.487 -0.215 0.000 1.027 81 N HN 0.039 nan 8.380 nan 0.000 0.422 82 R N 0.698 121.147 120.500 -0.085 0.000 2.091 82 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 82 R C 2.189 178.519 176.300 0.050 0.000 1.136 82 R CA 0.555 56.652 56.100 -0.005 0.000 0.959 82 R CB -1.442 28.857 30.300 -0.002 0.000 0.856 82 R HN 0.396 nan 8.270 nan 0.000 0.437 83 L N 0.347 121.606 121.223 0.060 0.000 1.989 83 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 83 L C 2.271 179.113 176.870 -0.046 0.000 1.071 83 L CA 1.902 56.672 54.840 -0.116 0.000 0.749 83 L CB -0.609 41.315 42.059 -0.225 0.000 0.890 83 L HN 0.209 nan 8.230 nan 0.000 0.431 84 A N 0.144 123.027 122.820 0.105 0.000 1.883 84 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 84 A C 2.087 179.744 177.584 0.122 0.000 1.186 84 A CA 1.982 54.176 52.037 0.262 0.000 0.624 84 A CB -0.804 18.383 19.000 0.311 0.000 0.822 84 A HN 0.505 nan 8.150 nan 0.000 0.444 85 I N -0.980 119.629 120.570 0.064 0.000 2.163 85 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 85 I C 2.738 178.873 176.117 0.030 0.000 1.085 85 I CA 2.083 63.410 61.300 0.046 0.000 1.347 85 I CB -0.267 37.747 38.000 0.023 0.000 1.044 85 I HN 0.535 nan 8.210 nan 0.000 0.408 86 M N 0.324 119.930 119.600 0.010 0.000 2.117 86 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 86 M C 2.267 178.595 176.300 0.046 0.000 1.065 86 M CA 1.823 57.126 55.300 0.006 0.000 1.114 86 M CB -0.014 32.553 32.600 -0.055 0.000 1.361 86 M HN 0.017 nan 8.290 nan 0.000 0.408 87 V N 0.765 120.683 119.914 0.006 0.000 2.295 87 V HA -0.268 3.851 4.120 -0.000 0.000 0.246 87 V C 2.371 178.458 176.094 -0.011 0.000 1.049 87 V CA 2.094 64.359 62.300 -0.058 0.000 1.024 87 V CB -0.805 30.812 31.823 -0.344 0.000 0.648 87 V HN 0.509 nan 8.190 nan 0.000 0.447 88 R N 0.057 120.577 120.500 0.033 0.000 2.120 88 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 88 R C 2.420 178.739 176.300 0.032 0.000 1.123 88 R CA 1.337 57.466 56.100 0.048 0.000 0.975 88 R CB -0.790 29.555 30.300 0.075 0.000 0.866 88 R HN 0.611 nan 8.270 nan 0.000 0.446 89 G N 1.055 109.874 108.800 0.031 0.000 2.422 89 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.218 89 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.218 89 G C 1.172 176.085 174.900 0.022 0.000 1.146 89 G CA 0.710 45.825 45.100 0.025 0.000 0.769 89 G HN 0.265 nan 8.290 nan 0.000 0.547 90 N N -0.027 118.689 118.700 0.026 0.000 2.424 90 N HA 0.111 4.851 4.740 -0.000 0.000 0.178 90 N C 1.982 177.494 175.510 0.004 0.000 1.060 90 N CA 0.218 53.281 53.050 0.022 0.000 0.901 90 N CB 0.083 38.594 38.487 0.040 0.000 0.979 90 N HN 0.285 nan 8.380 nan 0.000 0.451 91 L N -0.119 121.105 121.223 0.002 0.000 2.446 91 L HA 0.196 4.536 4.340 -0.000 0.000 0.219 91 L C 2.054 178.928 176.870 0.006 0.000 1.116 91 L CA 0.168 55.007 54.840 -0.001 0.000 0.844 91 L CB -0.109 41.950 42.059 0.000 0.000 0.970 91 L HN 0.065 nan 8.230 nan 0.000 0.457 92 A N 0.374 123.200 122.820 0.011 0.000 1.874 92 A HA 0.235 4.555 4.320 -0.000 0.000 0.214 92 A C 1.449 179.038 177.584 0.008 0.000 1.189 92 A CA 1.076 53.119 52.037 0.011 0.000 0.615 92 A CB -0.258 18.750 19.000 0.015 0.000 0.830 92 A HN 0.305 nan 8.150 nan 0.000 0.443 100 A N 1.626 124.379 122.820 -0.112 0.000 2.506 100 A HA 0.660 4.980 4.320 -0.000 0.000 0.320 100 A C -0.368 177.071 177.584 -0.242 0.000 1.424 100 A CA -0.159 51.780 52.037 -0.165 0.000 1.044 100 A CB 0.134 19.016 19.000 -0.197 0.000 1.140 100 A HN 0.240 nan 8.150 nan 0.000 0.538 101 L N 4.678 125.803 121.223 -0.162 0.000 2.257 101 L HA 0.428 4.768 4.340 -0.000 0.000 0.290 101 L C -2.175 174.615 176.870 -0.132 0.000 1.044 101 L CA -2.076 52.679 54.840 -0.142 0.000 0.810 101 L CB 0.646 42.695 42.059 -0.017 0.000 1.193 101 L HN 0.381 nan 8.230 nan 0.000 0.425 102 P HA 0.313 nan 4.420 nan 0.000 0.276 102 P C -0.766 176.602 177.300 0.113 0.000 1.252 102 P CA -0.567 62.446 63.100 -0.144 0.000 0.802 102 P CB 1.251 32.763 31.700 -0.313 0.000 1.035 103 L N 2.110 123.406 121.223 0.122 0.000 2.376 103 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 103 L C -1.150 175.832 176.870 0.187 0.000 0.987 103 L CA -1.076 53.865 54.840 0.170 0.000 0.828 103 L CB 1.583 43.715 42.059 0.122 0.000 1.249 103 L HN 0.273 nan 8.230 nan 0.000 0.409 104 L N 4.927 126.285 121.223 0.225 0.000 2.322 104 L HA 0.810 5.150 4.340 -0.000 0.000 0.281 104 L C -0.513 176.501 176.870 0.241 0.000 1.014 104 L CA 0.052 55.029 54.840 0.229 0.000 0.815 104 L CB 1.632 43.829 42.059 0.230 0.000 1.247 104 L HN 0.651 nan 8.230 nan 0.000 0.421 105 A N 3.305 126.272 122.820 0.244 0.000 2.365 105 A HA 0.967 5.287 4.320 -0.000 0.000 0.318 105 A C -0.290 177.468 177.584 0.290 0.000 1.091 105 A CA 0.118 52.295 52.037 0.233 0.000 0.763 105 A CB 1.393 20.504 19.000 0.185 0.000 1.248 105 A HN 1.003 nan 8.150 nan 0.000 0.442 106 G N -0.698 108.264 108.800 0.271 0.000 2.649 106 G HA2 0.530 4.490 3.960 -0.000 0.000 0.290 106 G HA3 0.530 4.490 3.960 -0.000 0.000 0.290 106 G C -2.171 172.800 174.900 0.119 0.000 1.426 106 G CA -0.396 44.896 45.100 0.319 0.000 0.794 106 G HN 0.898 nan 8.290 nan 0.000 0.483 107 Y N 0.693 121.024 120.300 0.051 0.000 2.338 107 Y HA 0.522 5.072 4.550 -0.000 0.000 0.333 107 Y C -1.106 174.695 175.900 -0.165 0.000 0.968 107 Y CA -0.816 57.264 58.100 -0.032 0.000 1.123 107 Y CB 2.309 40.891 38.460 0.203 0.000 1.165 107 Y HN 0.473 nan 8.280 nan 0.000 0.452 108 D N 6.620 126.711 120.400 -0.515 0.000 2.428 108 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 108 D C 1.237 177.389 176.300 -0.247 0.000 1.123 108 D CA -0.173 53.597 54.000 -0.383 0.000 0.869 108 D CB 0.535 41.059 40.800 -0.459 0.000 1.032 108 D HN 0.651 nan 8.370 nan 0.000 0.506 109 I N 1.338 121.808 120.570 -0.167 0.000 2.315 109 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 109 I C 1.000 177.185 176.117 0.113 0.000 1.117 109 I CA 0.792 62.076 61.300 -0.027 0.000 1.404 109 I CB -0.579 37.307 38.000 -0.190 0.000 1.071 109 I HN 0.271 nan 8.210 nan 0.000 0.419 110 H N 2.111 121.118 119.070 -0.105 0.000 2.567 110 H HA 0.323 4.879 4.556 -0.000 0.000 0.276 110 H C 1.066 176.351 175.328 -0.072 0.000 1.016 110 H CA -0.134 55.875 56.048 -0.065 0.000 1.186 110 H CB -0.676 29.061 29.762 -0.042 0.000 1.351 110 H HN 0.458 nan 8.280 nan 0.000 0.605 111 A N 0.525 123.345 122.820 0.000 0.000 2.401 111 A HA 0.256 4.576 4.320 -0.000 0.000 0.259 111 A C 1.629 179.186 177.584 -0.044 0.000 1.103 111 A CA 0.233 52.233 52.037 -0.062 0.000 0.789 111 A CB 0.357 19.253 19.000 -0.173 0.000 1.035 111 A HN 0.458 nan 8.150 nan 0.000 0.491 112 S N 1.583 117.262 115.700 -0.036 0.000 2.359 112 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 112 S C 0.644 175.227 174.600 -0.028 0.000 1.039 112 S CA 1.534 59.718 58.200 -0.027 0.000 1.042 112 S CB -0.390 62.797 63.200 -0.022 0.000 0.915 112 S HN 0.802 nan 8.310 nan 0.000 0.439 113 D N 2.456 122.830 120.400 -0.043 0.000 2.412 113 D HA 0.417 5.057 4.640 -0.000 0.000 0.224 113 D C -2.201 174.065 176.300 -0.058 0.000 1.093 113 D CA -2.729 51.248 54.000 -0.038 0.000 0.850 113 D CB 1.605 42.383 40.800 -0.037 0.000 1.046 113 D HN -0.026 nan 8.370 nan 0.000 0.507 114 P HA -0.079 nan 4.420 nan 0.000 0.226 114 P C 1.228 178.542 177.300 0.024 0.000 1.153 114 P CA 0.611 63.727 63.100 0.028 0.000 0.777 114 P CB 0.403 32.166 31.700 0.105 0.000 0.794 115 Q N -0.163 119.638 119.800 0.001 0.000 2.079 115 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 115 Q C 1.313 177.279 176.000 -0.057 0.000 0.974 115 Q CA 1.709 57.513 55.803 0.000 0.000 0.840 115 Q CB -0.680 28.062 28.738 0.007 0.000 0.898 115 Q HN 0.338 nan 8.270 nan 0.000 0.430 116 S N -1.083 114.560 115.700 -0.095 0.000 2.484 116 S HA 0.565 5.035 4.470 -0.000 0.000 0.242 116 S C 0.786 175.245 174.600 -0.236 0.000 1.158 116 S CA 0.048 58.170 58.200 -0.130 0.000 1.162 116 S CB 0.819 63.970 63.200 -0.082 0.000 0.850 116 S HN 0.239 nan 8.310 nan 0.000 0.477 117 A N 0.906 123.496 122.820 -0.383 0.000 2.251 117 A HA 0.578 4.898 4.320 -0.000 0.000 0.209 117 A C 1.288 178.412 177.584 -0.767 0.000 1.187 117 A CA 0.104 51.735 52.037 -0.676 0.000 0.823 117 A CB -0.605 17.742 19.000 -1.089 0.000 0.846 117 A HN 0.712 nan 8.150 nan 0.000 0.486 118 G N 0.194 108.708 108.800 -0.476 0.000 2.441 118 G HA2 0.453 4.413 3.960 -0.000 0.000 0.243 118 G HA3 0.453 4.413 3.960 -0.000 0.000 0.243 118 G C -0.161 174.573 174.900 -0.276 0.000 1.281 118 G CA -0.343 44.578 45.100 -0.299 0.000 0.854 118 G HN 0.243 nan 8.290 nan 0.000 0.560 119 R N 1.186 121.546 120.500 -0.234 0.000 2.621 119 R HA 0.458 4.798 4.340 -0.000 0.000 0.284 119 R C -0.957 175.363 176.300 0.034 0.000 0.998 119 R CA -0.694 55.294 56.100 -0.188 0.000 0.895 119 R CB 2.226 32.174 30.300 -0.586 0.000 1.195 119 R HN 0.467 nan 8.270 nan 0.000 0.450 120 I N 2.338 122.955 120.570 0.078 0.000 2.499 120 I HA 0.426 4.595 4.170 -0.000 0.000 0.288 120 I C -0.596 175.604 176.117 0.137 0.000 1.048 120 I CA -1.103 60.269 61.300 0.120 0.000 1.062 120 I CB 2.463 40.507 38.000 0.072 0.000 1.238 120 I HN 0.093 nan 8.210 nan 0.000 0.426 121 V N 4.819 124.833 119.914 0.167 0.000 2.577 121 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 121 V C -0.122 176.025 176.094 0.088 0.000 1.042 121 V CA -0.415 61.955 62.300 0.117 0.000 0.872 121 V CB 2.075 33.978 31.823 0.134 0.000 0.998 121 V HN 0.900 nan 8.190 nan 0.000 0.423 122 S N 3.719 119.408 115.700 -0.019 0.000 2.671 122 S HA 0.900 5.370 4.470 -0.000 0.000 0.299 122 S C -1.195 173.335 174.600 -0.117 0.000 1.116 122 S CA -0.690 57.547 58.200 0.062 0.000 0.912 122 S CB 2.106 65.337 63.200 0.050 0.000 1.130 122 S HN 0.277 nan 8.310 nan 0.000 0.501 123 F N 1.145 121.115 119.950 0.034 0.000 2.532 123 F HA 0.485 5.012 4.527 -0.000 0.000 0.321 123 F C 0.220 176.018 175.800 -0.004 0.000 1.089 123 F CA -0.812 57.207 58.000 0.031 0.000 0.926 123 F CB 1.606 40.621 39.000 0.026 0.000 1.168 123 F HN 0.782 nan 8.300 nan 0.000 0.459 124 D N 0.981 121.457 120.400 0.127 0.000 2.451 124 D HA 0.396 5.036 4.640 -0.000 0.000 0.259 124 D C 1.112 177.451 176.300 0.066 0.000 1.201 124 D CA -0.342 53.690 54.000 0.053 0.000 1.028 124 D CB 0.464 41.258 40.800 -0.010 0.000 1.095 124 D HN 0.556 nan 8.370 nan 0.000 0.539 125 A N 0.061 122.897 122.820 0.027 0.000 1.997 125 A HA -0.040 4.280 4.320 -0.000 0.000 0.221 125 A C 1.967 179.566 177.584 0.025 0.000 1.172 125 A CA 2.388 54.435 52.037 0.017 0.000 0.645 125 A CB -1.157 17.844 19.000 0.002 0.000 0.813 125 A HN 0.760 nan 8.150 nan 0.000 0.454 126 A N -2.273 120.566 122.820 0.033 0.000 2.423 126 A HA 0.467 4.787 4.320 -0.000 0.000 0.246 126 A C 1.559 179.186 177.584 0.071 0.000 1.278 126 A CA 0.961 53.019 52.037 0.036 0.000 0.903 126 A CB -0.797 18.214 19.000 0.018 0.000 0.997 126 A HN 1.938 nan 8.150 nan 0.000 0.510 127 G N -1.250 107.621 108.800 0.119 0.000 2.136 127 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.242 127 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.242 127 G C 0.585 175.675 174.900 0.318 0.000 0.989 127 G CA 0.131 45.356 45.100 0.208 0.000 0.682 127 G HN 1.405 nan 8.290 nan 0.000 0.522 128 G N 0.313 109.230 108.800 0.195 0.000 2.353 128 G HA2 0.538 4.498 3.960 -0.000 0.000 0.284 128 G HA3 0.538 4.498 3.960 -0.000 0.000 0.284 128 G C 0.741 175.613 174.900 -0.048 0.000 1.172 128 G CA -0.142 45.001 45.100 0.071 0.000 0.854 128 G HN 0.838 nan 8.290 nan 0.000 0.485 129 W N 1.556 122.688 121.300 -0.280 0.000 2.141 129 W HA 0.552 5.212 4.660 -0.000 0.000 0.354 129 W C -0.559 175.712 176.519 -0.414 0.000 1.297 129 W CA -1.239 55.648 57.345 -0.762 0.000 1.380 129 W CB 0.456 29.469 29.460 -0.744 0.000 1.168 129 W HN 0.483 nan 8.180 nan 0.000 0.639 130 N N 1.033 119.590 118.700 -0.238 0.000 2.537 130 N HA 0.291 5.031 4.740 -0.000 0.000 0.281 130 N C -1.615 173.884 175.510 -0.020 0.000 1.097 130 N CA -0.586 52.326 53.050 -0.229 0.000 0.964 130 N CB 1.766 40.118 38.487 -0.226 0.000 1.588 130 N HN 0.324 nan 8.380 nan 0.000 0.511 131 I N 2.030 122.625 120.570 0.042 0.000 2.396 131 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 131 I C -0.026 176.093 176.117 0.002 0.000 0.999 131 I CA -0.483 60.873 61.300 0.094 0.000 1.310 131 I CB 1.266 39.370 38.000 0.173 0.000 1.404 131 I HN 0.391 nan 8.210 nan 0.000 0.496 132 E N 5.883 126.081 120.200 -0.003 0.000 2.130 132 E HA 0.174 4.524 4.350 -0.000 0.000 0.284 132 E C -0.070 176.489 176.600 -0.068 0.000 1.018 132 E CA 0.009 56.374 56.400 -0.059 0.000 0.817 132 E CB 1.097 30.758 29.700 -0.066 0.000 1.078 132 E HN 0.511 nan 8.360 nan 0.000 0.396 133 E N 1.571 121.717 120.200 -0.089 0.000 2.498 133 E HA 0.040 4.390 4.350 -0.000 0.000 0.203 133 E C 0.678 177.214 176.600 -0.107 0.000 1.013 133 E CA 0.022 56.377 56.400 -0.075 0.000 0.927 133 E CB 0.526 30.193 29.700 -0.055 0.000 1.012 133 E HN 0.399 nan 8.360 nan 0.000 0.482 134 E N -0.114 119.969 120.200 -0.194 0.000 2.481 134 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 134 E C 1.153 177.526 176.600 -0.379 0.000 1.047 134 E CA 0.509 56.730 56.400 -0.300 0.000 0.867 134 E CB 0.452 29.871 29.700 -0.469 0.000 0.858 134 E HN 0.383 nan 8.360 nan 0.000 0.513 135 G N 0.816 109.455 108.800 -0.269 0.000 2.284 135 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.230 135 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.230 135 G C 0.011 174.755 174.900 -0.260 0.000 1.021 135 G CA 0.500 45.489 45.100 -0.186 0.000 0.619 135 G HN 0.336 nan 8.290 nan 0.000 0.510 136 Y N -1.411 118.691 120.300 -0.331 0.000 2.644 136 Y HA 0.905 5.455 4.550 -0.000 0.000 0.338 136 Y C -0.448 175.382 175.900 -0.117 0.000 1.119 136 Y CA -1.096 56.867 58.100 -0.228 0.000 1.060 136 Y CB 1.270 39.537 38.460 -0.321 0.000 1.294 136 Y HN 0.469 nan 8.280 nan 0.000 0.472 137 Q N 1.107 121.009 119.800 0.171 0.000 2.702 137 Q HA 0.821 5.161 4.340 -0.000 0.000 0.289 137 Q C -2.160 173.914 176.000 0.122 0.000 0.923 137 Q CA -0.146 55.720 55.803 0.106 0.000 0.787 137 Q CB 2.308 31.064 28.738 0.031 0.000 1.476 137 Q HN 1.423 nan 8.270 nan 0.000 0.402 138 A N 0.646 123.520 122.820 0.091 0.000 2.589 138 A HA 0.815 5.135 4.320 -0.000 0.000 0.296 138 A C -1.417 176.199 177.584 0.054 0.000 1.062 138 A CA 0.015 52.098 52.037 0.077 0.000 0.686 138 A CB 1.073 20.120 19.000 0.078 0.000 1.282 138 A HN 1.419 nan 8.150 nan 0.000 0.404 139 V N -1.221 118.723 119.914 0.050 0.000 3.130 139 V HA 1.043 5.163 4.120 -0.000 0.000 0.310 139 V C 0.312 176.424 176.094 0.030 0.000 1.158 139 V CA -0.010 62.311 62.300 0.035 0.000 1.029 139 V CB 0.988 32.833 31.823 0.038 0.000 1.057 139 V HN 2.969 nan 8.190 nan 0.000 0.436 140 G N 1.670 110.481 108.800 0.019 0.000 2.525 140 G HA2 0.118 4.077 3.960 -0.000 0.000 0.685 140 G HA3 0.118 4.077 3.960 -0.000 0.000 0.685 140 G C 0.504 175.418 174.900 0.024 0.000 1.290 140 G CA 0.381 45.494 45.100 0.021 0.000 0.915 140 G HN 2.272 nan 8.290 nan 0.000 0.548 141 S N -1.164 114.557 115.700 0.035 0.000 2.399 141 S HA 0.119 4.589 4.470 -0.000 0.000 0.231 141 S C 2.203 176.862 174.600 0.098 0.000 1.022 141 S CA 2.047 60.277 58.200 0.050 0.000 0.983 141 S CB -0.143 63.090 63.200 0.054 0.000 0.803 141 S HN 2.157 nan 8.310 nan 0.000 0.480 142 G N 1.264 110.144 108.800 0.132 0.000 3.314 142 G HA2 0.223 4.183 3.960 -0.000 0.000 0.238 142 G HA3 0.223 4.183 3.960 -0.000 0.000 0.238 142 G C 1.267 176.264 174.900 0.162 0.000 1.184 142 G CA 0.363 45.622 45.100 0.265 0.000 0.806 142 G HN 0.655 nan 8.290 nan 0.000 0.536 143 S N 0.199 115.925 115.700 0.042 0.000 2.399 143 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 143 S C 2.174 176.748 174.600 -0.043 0.000 1.022 143 S CA 0.394 58.602 58.200 0.014 0.000 0.983 143 S CB -0.254 62.947 63.200 0.002 0.000 0.803 143 S HN 0.222 nan 8.310 nan 0.000 0.480 144 L N -0.387 120.719 121.223 -0.196 0.000 2.027 144 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 144 L C 2.520 179.237 176.870 -0.254 0.000 1.074 144 L CA 1.671 56.327 54.840 -0.308 0.000 0.745 144 L CB -0.858 40.870 42.059 -0.550 0.000 0.898 144 L HN 0.328 nan 8.230 nan 0.000 0.433 145 F N 0.081 120.035 119.950 0.008 0.000 2.146 145 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 145 F C 2.662 178.464 175.800 0.002 0.000 1.096 145 F CA 1.002 59.004 58.000 0.003 0.000 1.275 145 F CB -1.163 37.835 39.000 -0.004 0.000 1.008 145 F HN 0.019 nan 8.300 nan 0.000 0.480 146 A N 0.339 123.267 122.820 0.180 0.000 1.858 146 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 146 A C 2.274 179.875 177.584 0.028 0.000 1.190 146 A CA 1.740 53.836 52.037 0.098 0.000 0.617 146 A CB -0.769 18.284 19.000 0.089 0.000 0.827 146 A HN 0.292 nan 8.150 nan 0.000 0.443 147 K N -0.241 120.181 120.400 0.037 0.000 2.044 147 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 147 K C 2.357 178.951 176.600 -0.009 0.000 1.049 147 K CA 1.759 58.075 56.287 0.049 0.000 0.927 147 K CB -0.268 32.307 32.500 0.124 0.000 0.713 147 K HN 0.430 nan 8.250 nan 0.000 0.443 148 S N 0.200 115.912 115.700 0.020 0.000 2.423 148 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 148 S C 1.944 176.548 174.600 0.006 0.000 1.014 148 S CA 1.240 59.455 58.200 0.026 0.000 0.965 148 S CB -0.099 63.127 63.200 0.045 0.000 0.785 148 S HN 0.351 nan 8.310 nan 0.000 0.495 149 S N 1.266 116.969 115.700 0.005 0.000 2.371 149 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 149 S C 1.885 176.433 174.600 -0.087 0.000 1.029 149 S CA 0.856 59.054 58.200 -0.003 0.000 0.978 149 S CB -0.284 62.937 63.200 0.035 0.000 0.833 149 S HN 0.445 nan 8.310 nan 0.000 0.466 150 M N 0.879 120.345 119.600 -0.222 0.000 2.213 150 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 150 M C 2.293 178.320 176.300 -0.455 0.000 1.062 150 M CA 1.331 56.370 55.300 -0.435 0.000 1.105 150 M CB -0.302 31.787 32.600 -0.852 0.000 1.385 150 M HN 0.327 nan 8.290 nan 0.000 0.417 151 K N 0.554 120.750 120.400 -0.340 0.000 2.103 151 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 151 K C 1.811 178.430 176.600 0.031 0.000 1.048 151 K CA 1.237 57.492 56.287 -0.053 0.000 0.930 151 K CB 0.193 32.737 32.500 0.072 0.000 0.716 151 K HN 0.129 nan 8.250 nan 0.000 0.444 152 K N 0.126 120.528 120.400 0.004 0.000 2.243 152 K HA 0.023 4.343 4.320 -0.000 0.000 0.201 152 K C 1.875 178.498 176.600 0.039 0.000 1.051 152 K CA 0.704 57.011 56.287 0.033 0.000 0.970 152 K CB 0.252 32.767 32.500 0.025 0.000 0.755 152 K HN 0.255 nan 8.250 nan 0.000 0.465 153 L N -0.603 120.636 121.223 0.027 0.000 2.554 153 L HA 0.058 4.398 4.340 -0.000 0.000 0.225 153 L C 2.050 178.973 176.870 0.087 0.000 1.104 153 L CA 0.042 54.905 54.840 0.039 0.000 0.866 153 L CB -0.226 41.846 42.059 0.021 0.000 1.047 153 L HN -0.012 nan 8.230 nan 0.000 0.468 154 Y N 1.815 122.091 120.300 -0.039 0.000 2.224 154 Y HA -0.286 4.264 4.550 -0.000 0.000 0.289 154 Y C 2.861 178.790 175.900 0.047 0.000 1.146 154 Y CA 1.203 59.311 58.100 0.012 0.000 1.182 154 Y CB -0.326 38.175 38.460 0.068 0.000 0.983 154 Y HN 0.282 nan 8.280 nan 0.000 0.524 155 S N -0.317 115.404 115.700 0.035 0.000 2.413 155 S HA -0.344 4.125 4.470 -0.000 0.000 0.237 155 S C 1.610 176.159 174.600 -0.086 0.000 1.044 155 S CA 1.851 60.026 58.200 -0.042 0.000 1.024 155 S CB -0.740 62.470 63.200 0.016 0.000 0.829 155 S HN 0.710 nan 8.310 nan 0.000 0.475 156 Q N 0.468 120.231 119.800 -0.060 0.000 2.444 156 Q HA 0.253 4.593 4.340 -0.000 0.000 0.206 156 Q C -0.378 175.576 176.000 -0.076 0.000 0.948 156 Q CA 0.039 55.810 55.803 -0.053 0.000 0.946 156 Q CB 0.140 28.864 28.738 -0.023 0.000 1.027 156 Q HN 0.398 nan 8.270 nan 0.000 0.513 157 V N 1.687 121.514 119.914 -0.146 0.000 2.408 157 V HA 0.038 4.158 4.120 -0.000 0.000 0.267 157 V C 1.012 177.044 176.094 -0.104 0.000 1.047 157 V CA 0.726 62.951 62.300 -0.124 0.000 0.937 157 V CB 1.071 32.804 31.823 -0.150 0.000 0.999 157 V HN 0.391 nan 8.190 nan 0.000 0.472 158 T N -0.470 114.057 114.554 -0.045 0.000 2.980 158 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 158 T C 0.184 174.898 174.700 0.023 0.000 0.962 158 T CA 0.151 62.241 62.100 -0.016 0.000 0.932 158 T CB 0.469 69.323 68.868 -0.024 0.000 1.188 158 T HN 0.651 nan 8.240 nan 0.000 0.500 159 D N -0.019 120.364 120.400 -0.027 0.000 2.781 159 D HA 0.457 5.097 4.640 -0.000 0.000 0.295 159 D C 1.375 177.413 176.300 -0.437 0.000 1.143 159 D CA -0.254 53.695 54.000 -0.085 0.000 1.076 159 D CB 0.698 41.446 40.800 -0.085 0.000 1.444 159 D HN 0.052 nan 8.370 nan 0.000 0.567 160 G N -0.791 107.531 108.800 -0.796 0.000 2.443 160 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 160 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 160 G C 0.976 175.553 174.900 -0.539 0.000 1.131 160 G CA 0.638 44.938 45.100 -1.333 0.000 0.775 160 G HN 0.528 nan 8.290 nan 0.000 0.547 161 D N 0.811 121.028 120.400 -0.304 0.000 2.123 161 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 161 D C 2.920 179.142 176.300 -0.130 0.000 0.976 161 D CA 1.433 55.330 54.000 -0.172 0.000 0.831 161 D CB 0.031 40.762 40.800 -0.115 0.000 0.974 161 D HN 0.401 nan 8.370 nan 0.000 0.469 162 S N -0.257 115.370 115.700 -0.122 0.000 2.383 162 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 162 S C 2.288 176.861 174.600 -0.045 0.000 1.026 162 S CA 1.310 59.468 58.200 -0.070 0.000 0.981 162 S CB -0.858 62.308 63.200 -0.057 0.000 0.818 162 S HN 0.220 nan 8.310 nan 0.000 0.472 163 G N 2.205 110.962 108.800 -0.071 0.000 2.476 163 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 163 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 163 G C 1.401 176.324 174.900 0.038 0.000 1.164 163 G CA 0.972 46.092 45.100 0.032 0.000 0.768 163 G HN 0.450 nan 8.290 nan 0.000 0.560 164 L N 0.029 121.234 121.223 -0.030 0.000 2.083 164 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 164 L C 2.944 179.820 176.870 0.009 0.000 1.083 164 L CA 1.565 56.404 54.840 -0.002 0.000 0.752 164 L CB -0.359 41.678 42.059 -0.037 0.000 0.899 164 L HN 0.289 nan 8.230 nan 0.000 0.433 165 R N -0.712 119.783 120.500 -0.009 0.000 2.066 165 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 165 R C 2.179 178.488 176.300 0.016 0.000 1.131 165 R CA 1.691 57.788 56.100 -0.004 0.000 0.955 165 R CB -0.216 30.071 30.300 -0.022 0.000 0.851 165 R HN 0.204 nan 8.270 nan 0.000 0.432 166 V N 1.339 121.270 119.914 0.028 0.000 2.282 166 V HA -0.297 3.822 4.120 -0.000 0.000 0.249 166 V C 2.533 178.661 176.094 0.057 0.000 1.057 166 V CA 2.058 64.386 62.300 0.046 0.000 1.032 166 V CB -0.845 31.025 31.823 0.078 0.000 0.645 166 V HN 0.572 nan 8.190 nan 0.000 0.447 167 A N -0.483 122.381 122.820 0.073 0.000 1.883 167 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 167 A C 2.392 180.022 177.584 0.076 0.000 1.186 167 A CA 2.310 54.395 52.037 0.079 0.000 0.624 167 A CB -0.760 18.296 19.000 0.094 0.000 0.822 167 A HN 0.350 nan 8.150 nan 0.000 0.444 168 V N -0.262 119.694 119.914 0.070 0.000 2.427 168 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 168 V C 2.499 178.656 176.094 0.106 0.000 1.051 168 V CA 2.298 64.650 62.300 0.086 0.000 1.048 168 V CB -0.616 31.249 31.823 0.069 0.000 0.666 168 V HN 0.777 nan 8.190 nan 0.000 0.456 169 E N 0.167 120.410 120.200 0.072 0.000 2.077 169 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 169 E C 2.251 178.929 176.600 0.129 0.000 0.989 169 E CA 1.269 57.718 56.400 0.082 0.000 0.800 169 E CB -0.257 29.460 29.700 0.028 0.000 0.746 169 E HN 0.566 nan 8.360 nan 0.000 0.452 170 A N 0.898 123.771 122.820 0.087 0.000 1.908 170 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 170 A C 2.169 179.814 177.584 0.102 0.000 1.181 170 A CA 1.225 53.308 52.037 0.077 0.000 0.627 170 A CB -0.658 18.364 19.000 0.037 0.000 0.818 170 A HN 0.335 nan 8.150 nan 0.000 0.445 171 L N -2.318 118.971 121.223 0.109 0.000 2.217 171 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 171 L C 2.507 179.439 176.870 0.104 0.000 1.107 171 L CA 1.299 56.198 54.840 0.098 0.000 0.783 171 L CB -0.449 41.667 42.059 0.094 0.000 0.919 171 L HN 0.638 nan 8.230 nan 0.000 0.442 172 Y N 0.950 121.263 120.300 0.021 0.000 2.184 172 Y HA -0.244 4.306 4.550 -0.000 0.000 0.290 172 Y C 2.311 178.205 175.900 -0.010 0.000 1.129 172 Y CA 1.579 59.683 58.100 0.006 0.000 1.144 172 Y CB -0.014 38.453 38.460 0.012 0.000 0.995 172 Y HN 0.164 nan 8.280 nan 0.000 0.513 173 D N 0.171 120.663 120.400 0.152 0.000 2.182 173 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 173 D C 2.177 178.444 176.300 -0.055 0.000 0.986 173 D CA 1.384 55.413 54.000 0.048 0.000 0.847 173 D CB -0.363 40.502 40.800 0.107 0.000 0.942 173 D HN 0.509 nan 8.370 nan 0.000 0.467 174 A N 0.788 123.613 122.820 0.008 0.000 1.929 174 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 174 A C 2.258 179.782 177.584 -0.099 0.000 1.176 174 A CA 1.669 53.728 52.037 0.036 0.000 0.628 174 A CB -0.385 18.682 19.000 0.111 0.000 0.816 174 A HN 0.217 nan 8.150 nan 0.000 0.444 175 A N -0.538 122.194 122.820 -0.147 0.000 2.066 175 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 175 A C 1.775 179.187 177.584 -0.287 0.000 1.157 175 A CA 1.731 53.649 52.037 -0.198 0.000 0.670 175 A CB -0.397 18.476 19.000 -0.211 0.000 0.804 175 A HN 0.434 nan 8.150 nan 0.000 0.453 176 D N -0.173 120.011 120.400 -0.360 0.000 2.183 176 D HA -0.077 4.563 4.640 -0.000 0.000 0.203 176 D C 0.794 176.889 176.300 -0.341 0.000 0.969 176 D CA 1.137 54.921 54.000 -0.361 0.000 0.842 176 D CB 0.021 40.620 40.800 -0.334 0.000 0.957 176 D HN 0.394 nan 8.370 nan 0.000 0.484 177 D N -0.728 119.377 120.400 -0.491 0.000 2.441 177 D HA 0.065 4.705 4.640 -0.000 0.000 0.210 177 D C -0.397 175.518 176.300 -0.643 0.000 1.102 177 D CA 0.001 53.570 54.000 -0.719 0.000 0.840 177 D CB 0.888 40.867 40.800 -1.369 0.000 0.990 177 D HN 0.192 nan 8.370 nan 0.000 0.505 178 D N -0.387 119.777 120.400 -0.394 0.000 2.649 178 D HA 0.137 4.777 4.640 -0.000 0.000 0.249 178 D C 0.985 177.229 176.300 -0.093 0.000 1.112 178 D CA -0.475 53.447 54.000 -0.130 0.000 0.850 178 D CB 1.618 42.452 40.800 0.057 0.000 1.399 178 D HN -0.207 nan 8.370 nan 0.000 0.503 179 S N 2.070 117.737 115.700 -0.055 0.000 2.528 179 S HA 0.102 4.572 4.470 -0.000 0.000 0.219 179 S C 1.668 176.248 174.600 -0.034 0.000 0.985 179 S CA 0.340 58.508 58.200 -0.054 0.000 0.914 179 S CB 0.266 63.441 63.200 -0.043 0.000 0.776 179 S HN 0.435 nan 8.310 nan 0.000 0.526 180 A N 0.974 123.787 122.820 -0.013 0.000 2.218 180 A HA 0.337 4.657 4.320 -0.000 0.000 0.209 180 A C 0.927 178.508 177.584 -0.006 0.000 1.168 180 A CA 0.293 52.328 52.037 -0.004 0.000 0.804 180 A CB -0.238 18.769 19.000 0.012 0.000 0.834 180 A HN 0.425 nan 8.150 nan 0.000 0.482 181 T N 0.450 114.995 114.554 -0.015 0.000 2.794 181 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 181 T C 0.293 174.964 174.700 -0.048 0.000 0.987 181 T CA 0.000 62.090 62.100 -0.018 0.000 0.993 181 T CB 1.509 70.376 68.868 -0.003 0.000 0.939 181 T HN 0.316 nan 8.240 nan 0.000 0.449 182 G N 1.518 110.293 108.800 -0.042 0.000 2.377 182 G HA2 0.573 4.532 3.960 -0.000 0.000 0.299 182 G HA3 0.573 4.532 3.960 -0.000 0.000 0.299 182 G C 0.373 175.230 174.900 -0.072 0.000 1.150 182 G CA -0.581 44.483 45.100 -0.060 0.000 0.847 182 G HN 0.855 nan 8.290 nan 0.000 0.501 183 G N 0.750 109.488 108.800 -0.104 0.000 2.537 183 G HA2 0.598 4.558 3.960 -0.000 0.000 0.297 183 G HA3 0.598 4.558 3.960 -0.000 0.000 0.297 183 G C -2.573 172.274 174.900 -0.089 0.000 1.310 183 G CA -1.160 43.877 45.100 -0.105 0.000 1.027 183 G HN 0.512 nan 8.290 nan 0.000 0.505 184 P HA 0.170 nan 4.420 nan 0.000 0.276 184 P C -0.973 176.142 177.300 -0.307 0.000 1.264 184 P CA -0.135 62.826 63.100 -0.231 0.000 0.769 184 P CB 0.931 32.605 31.700 -0.042 0.000 0.840 185 D N 3.518 123.662 120.400 -0.427 0.000 2.393 185 D HA 0.080 4.720 4.640 -0.000 0.000 0.232 185 D C 0.993 177.085 176.300 -0.346 0.000 1.192 185 D CA -0.060 53.766 54.000 -0.290 0.000 0.882 185 D CB 0.503 41.178 40.800 -0.209 0.000 1.038 185 D HN 0.218 nan 8.370 nan 0.000 0.499 186 L N 3.109 124.216 121.223 -0.192 0.000 2.179 186 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 186 L C 2.273 179.127 176.870 -0.027 0.000 1.096 186 L CA 0.268 55.061 54.840 -0.078 0.000 0.779 186 L CB -0.132 41.933 42.059 0.010 0.000 0.922 186 L HN 0.314 nan 8.230 nan 0.000 0.443 187 V N 0.090 119.980 119.914 -0.039 0.000 2.332 187 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 187 V C 2.420 178.506 176.094 -0.014 0.000 1.055 187 V CA 1.844 64.133 62.300 -0.018 0.000 1.038 187 V CB -0.567 31.242 31.823 -0.024 0.000 0.651 187 V HN 0.420 nan 8.190 nan 0.000 0.450 188 R N -0.630 119.848 120.500 -0.038 0.000 2.290 188 R HA 0.253 4.593 4.340 -0.000 0.000 0.197 188 R C 1.370 177.670 176.300 0.000 0.000 0.913 188 R CA 0.601 56.688 56.100 -0.022 0.000 1.040 188 R CB 0.420 30.697 30.300 -0.038 0.000 0.992 188 R HN 0.598 nan 8.270 nan 0.000 0.500 189 G N 2.066 110.859 108.800 -0.012 0.000 2.298 189 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.287 189 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.287 189 G C -0.148 174.829 174.900 0.127 0.000 1.075 189 G CA 0.019 45.201 45.100 0.136 0.000 0.960 189 G HN 0.231 nan 8.290 nan 0.000 0.502 190 I N -0.463 119.983 120.570 -0.206 0.000 2.436 190 I HA 0.677 4.847 4.170 -0.000 0.000 0.289 190 I C -0.155 175.731 176.117 -0.384 0.000 1.010 190 I CA -0.935 60.301 61.300 -0.106 0.000 1.098 190 I CB 1.281 39.228 38.000 -0.088 0.000 1.266 190 I HN -0.018 nan 8.210 nan 0.000 0.434 191 F N 5.350 125.308 119.950 0.013 0.000 2.631 191 F HA 0.617 5.143 4.527 -0.000 0.000 0.328 191 F C -2.323 173.485 175.800 0.013 0.000 1.067 191 F CA -2.686 55.325 58.000 0.019 0.000 0.969 191 F CB 0.745 39.756 39.000 0.018 0.000 1.332 191 F HN 0.182 nan 8.300 nan 0.000 0.490 192 P HA 0.139 nan 4.420 nan 0.000 0.269 192 P C -0.476 176.881 177.300 0.097 0.000 1.215 192 P CA -0.258 62.909 63.100 0.112 0.000 0.780 192 P CB 0.329 32.094 31.700 0.108 0.000 0.898 193 T N -0.772 113.809 114.554 0.045 0.000 2.922 193 T HA 0.743 5.093 4.350 -0.000 0.000 0.285 193 T C -0.267 174.444 174.700 0.018 0.000 1.005 193 T CA -0.629 61.481 62.100 0.016 0.000 1.061 193 T CB 1.052 69.895 68.868 -0.040 0.000 1.007 193 T HN 0.488 nan 8.240 nan 0.000 0.502 194 A N 1.311 124.141 122.820 0.017 0.000 2.594 194 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 194 A C -1.210 176.393 177.584 0.031 0.000 1.105 194 A CA -0.847 51.209 52.037 0.031 0.000 0.694 194 A CB 1.850 20.875 19.000 0.043 0.000 1.291 194 A HN 0.923 nan 8.150 nan 0.000 0.410 195 V N 1.521 121.467 119.914 0.054 0.000 2.760 195 V HA 0.476 4.595 4.120 -0.000 0.000 0.309 195 V C -0.838 175.313 176.094 0.095 0.000 1.077 195 V CA -0.314 62.024 62.300 0.064 0.000 0.910 195 V CB 1.812 33.678 31.823 0.072 0.000 1.008 195 V HN 0.758 nan 8.190 nan 0.000 0.424 196 I N 5.001 125.626 120.570 0.092 0.000 2.562 196 I HA 0.573 4.743 4.170 -0.000 0.000 0.301 196 I C -0.847 175.341 176.117 0.119 0.000 1.003 196 I CA -0.689 60.697 61.300 0.142 0.000 1.127 196 I CB 2.191 40.274 38.000 0.138 0.000 1.304 196 I HN 0.425 nan 8.210 nan 0.000 0.446 197 I N 4.765 125.428 120.570 0.156 0.000 2.468 197 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 197 I C -1.110 175.047 176.117 0.065 0.000 1.039 197 I CA -0.524 60.836 61.300 0.100 0.000 1.074 197 I CB 1.782 39.884 38.000 0.170 0.000 1.228 197 I HN 0.564 nan 8.210 nan 0.000 0.436 198 D N 4.998 125.320 120.400 -0.131 0.000 2.801 198 D HA 0.428 5.068 4.640 -0.000 0.000 0.277 198 D C 0.899 176.702 176.300 -0.829 0.000 1.125 198 D CA -0.644 53.144 54.000 -0.353 0.000 1.102 198 D CB 0.903 41.663 40.800 -0.067 0.000 1.400 198 D HN 0.344 nan 8.370 nan 0.000 0.601 199 A N -0.425 121.958 122.820 -0.729 0.000 2.024 199 A HA -0.185 4.134 4.320 -0.000 0.000 0.220 199 A C 1.324 178.839 177.584 -0.115 0.000 1.164 199 A CA 1.978 53.747 52.037 -0.446 0.000 0.643 199 A CB -0.797 18.141 19.000 -0.102 0.000 0.806 199 A HN 0.504 nan 8.150 nan 0.000 0.451 200 D N -1.537 118.774 120.400 -0.148 0.000 2.194 200 D HA 0.372 5.012 4.640 -0.000 0.000 0.204 200 D C 1.188 177.340 176.300 -0.247 0.000 0.964 200 D CA 1.525 55.459 54.000 -0.109 0.000 0.846 200 D CB 0.172 40.924 40.800 -0.080 0.000 0.962 200 D HN 0.662 nan 8.370 nan 0.000 0.490 201 G N -0.751 107.825 108.800 -0.373 0.000 2.346 201 G HA2 0.354 4.314 3.960 -0.000 0.000 0.294 201 G HA3 0.354 4.314 3.960 -0.000 0.000 0.294 201 G C -1.312 173.414 174.900 -0.289 0.000 1.294 201 G CA -0.430 44.316 45.100 -0.590 0.000 0.962 201 G HN 0.299 nan 8.290 nan 0.000 0.508 202 A N -0.839 121.844 122.820 -0.228 0.000 2.366 202 A HA 0.758 5.078 4.320 -0.000 0.000 0.272 202 A C 0.106 177.662 177.584 -0.048 0.000 1.135 202 A CA -0.016 51.978 52.037 -0.072 0.000 0.804 202 A CB 0.833 19.826 19.000 -0.011 0.000 1.064 202 A HN 1.849 nan 8.150 nan 0.000 0.499 203 V N 2.661 122.569 119.914 -0.010 0.000 2.789 203 V HA 0.291 4.411 4.120 -0.000 0.000 0.311 203 V C -0.556 175.548 176.094 0.016 0.000 1.073 203 V CA -1.047 61.251 62.300 -0.003 0.000 0.921 203 V CB 2.041 33.859 31.823 -0.008 0.000 1.009 203 V HN 0.901 nan 8.190 nan 0.000 0.426 204 D N 2.026 122.435 120.400 0.015 0.000 2.350 204 D HA 0.279 4.919 4.640 -0.000 0.000 0.249 204 D C -0.246 176.059 176.300 0.009 0.000 1.119 204 D CA 0.108 54.118 54.000 0.016 0.000 0.886 204 D CB 2.173 42.983 40.800 0.016 0.000 1.195 204 D HN 0.282 nan 8.370 nan 0.000 0.437 205 V N 4.827 124.747 119.914 0.010 0.000 2.530 205 V HA 0.135 4.255 4.120 -0.000 0.000 0.282 205 V C -1.883 174.205 176.094 -0.010 0.000 1.048 205 V CA -1.336 60.964 62.300 -0.000 0.000 0.997 205 V CB 0.753 32.578 31.823 0.004 0.000 0.987 205 V HN 0.415 nan 8.190 nan 0.000 0.477 206 P HA 0.091 nan 4.420 nan 0.000 0.267 206 P C 0.861 178.133 177.300 -0.046 0.000 1.205 206 P CA -0.068 63.015 63.100 -0.028 0.000 0.765 206 P CB 0.592 32.272 31.700 -0.034 0.000 0.828 207 E N 2.068 122.243 120.200 -0.040 0.000 2.208 207 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 207 E C 1.114 177.612 176.600 -0.170 0.000 1.014 207 E CA 2.073 58.432 56.400 -0.068 0.000 0.819 207 E CB -0.127 29.559 29.700 -0.024 0.000 0.735 207 E HN 0.425 nan 8.360 nan 0.000 0.469 208 S N -0.060 115.560 115.700 -0.135 0.000 2.406 208 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 208 S C 1.863 176.360 174.600 -0.172 0.000 1.020 208 S CA 1.086 59.186 58.200 -0.167 0.000 0.965 208 S CB -0.222 62.916 63.200 -0.104 0.000 0.798 208 S HN 0.238 nan 8.310 nan 0.000 0.488 209 R N 1.308 121.734 120.500 -0.123 0.000 2.189 209 R HA 0.177 4.517 4.340 -0.000 0.000 0.218 209 R C 1.802 178.029 176.300 -0.121 0.000 1.074 209 R CA 0.951 56.989 56.100 -0.103 0.000 0.991 209 R CB -0.308 29.950 30.300 -0.070 0.000 0.883 209 R HN 0.387 nan 8.270 nan 0.000 0.457 210 I N -0.127 120.352 120.570 -0.152 0.000 2.703 210 I HA 0.008 4.178 4.170 -0.000 0.000 0.259 210 I C 2.176 178.104 176.117 -0.314 0.000 1.151 210 I CA 0.798 62.012 61.300 -0.144 0.000 1.470 210 I CB -0.535 37.425 38.000 -0.067 0.000 1.112 210 I HN 0.258 nan 8.210 nan 0.000 0.437 211 A N 1.060 123.494 122.820 -0.643 0.000 1.883 211 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 211 A C 2.271 179.626 177.584 -0.382 0.000 1.186 211 A CA 2.046 53.458 52.037 -1.043 0.000 0.624 211 A CB -0.674 17.765 19.000 -0.936 0.000 0.822 211 A HN 0.467 nan 8.150 nan 0.000 0.444 212 E N -0.102 119.952 120.200 -0.242 0.000 2.021 212 E HA -0.217 4.132 4.350 -0.000 0.000 0.200 212 E C 1.979 178.529 176.600 -0.084 0.000 1.015 212 E CA 1.642 57.966 56.400 -0.127 0.000 0.824 212 E CB -0.299 29.338 29.700 -0.104 0.000 0.762 212 E HN 0.603 nan 8.360 nan 0.000 0.454 213 L N 0.352 121.530 121.223 -0.076 0.000 2.042 213 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 213 L C 2.725 179.582 176.870 -0.022 0.000 1.076 213 L CA 1.116 55.929 54.840 -0.044 0.000 0.749 213 L CB -0.730 41.310 42.059 -0.031 0.000 0.893 213 L HN 0.273 nan 8.230 nan 0.000 0.432 214 A N 0.294 123.132 122.820 0.031 0.000 1.851 214 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 214 A C 2.421 180.033 177.584 0.046 0.000 1.195 214 A CA 1.920 54.023 52.037 0.109 0.000 0.622 214 A CB -0.653 18.575 19.000 0.380 0.000 0.831 214 A HN 0.289 nan 8.150 nan 0.000 0.444 215 R N -0.824 119.723 120.500 0.077 0.000 2.105 215 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 215 R C 2.461 178.750 176.300 -0.019 0.000 1.135 215 R CA 1.267 57.392 56.100 0.042 0.000 0.967 215 R CB -0.446 29.882 30.300 0.047 0.000 0.861 215 R HN 0.554 nan 8.270 nan 0.000 0.442 216 A N 0.968 123.767 122.820 -0.035 0.000 1.908 216 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 216 A C 2.097 179.632 177.584 -0.083 0.000 1.181 216 A CA 1.371 53.377 52.037 -0.051 0.000 0.627 216 A CB -0.499 18.471 19.000 -0.050 0.000 0.818 216 A HN 0.236 nan 8.150 nan 0.000 0.445 217 I N -0.634 119.863 120.570 -0.122 0.000 2.226 217 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 217 I C 2.293 178.240 176.117 -0.284 0.000 1.100 217 I CA 1.189 62.359 61.300 -0.217 0.000 1.374 217 I CB -0.402 37.415 38.000 -0.305 0.000 1.057 217 I HN 0.309 nan 8.210 nan 0.000 0.413 218 I N 0.887 121.308 120.570 -0.248 0.000 2.072 218 I HA -0.295 3.875 4.170 -0.000 0.000 0.235 218 I C 2.510 178.575 176.117 -0.086 0.000 1.058 218 I CA 1.652 62.847 61.300 -0.175 0.000 1.320 218 I CB -0.498 37.477 38.000 -0.043 0.000 1.047 218 I HN 0.141 nan 8.210 nan 0.000 0.397 219 E N 0.534 120.705 120.200 -0.049 0.000 2.113 219 E HA -0.352 3.998 4.350 -0.000 0.000 0.210 219 E C 2.188 178.765 176.600 -0.038 0.000 1.040 219 E CA 2.167 58.548 56.400 -0.031 0.000 0.847 219 E CB -0.338 29.349 29.700 -0.022 0.000 0.755 219 E HN 0.506 nan 8.360 nan 0.000 0.459 220 S N 1.006 116.672 115.700 -0.055 0.000 2.393 220 S HA -0.292 4.178 4.470 -0.000 0.000 0.235 220 S C 1.693 176.268 174.600 -0.041 0.000 1.061 220 S CA 1.783 59.953 58.200 -0.051 0.000 1.129 220 S CB -0.368 62.791 63.200 -0.069 0.000 1.011 220 S HN 0.235 nan 8.310 nan 0.000 0.436 221 R N 1.175 121.643 120.500 -0.053 0.000 2.328 221 R HA 0.283 4.623 4.340 -0.000 0.000 0.206 221 R C 0.598 176.896 176.300 -0.004 0.000 0.990 221 R CA 0.088 56.173 56.100 -0.024 0.000 1.085 221 R CB -0.277 30.011 30.300 -0.021 0.000 0.998 221 R HN 0.285 nan 8.270 nan 0.000 0.484 222 S N 0.000 115.695 115.700 -0.008 0.000 2.498 222 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 222 S CA 0.000 58.202 58.200 0.003 0.000 1.107 222 S CB 0.000 63.201 63.200 0.002 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517