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 3i4l_1_A DATA FIRST_RESID 61 DATA SEQUENCE PGEPVVGTGA SLSVELGPRL LTSIYDGIQR PLEVIREKTG DFIARGVTAP DATA SEQUENCE ALPRDKKWHF IPKAKVGDKV VGGDIIGEVP ETSIIVHKIM VPPGIEGEIV DATA SEQUENCE EIAEEGDYTI EEVIAKVKTP SGEIKELKMY QRWPVRVKRP YKEKLPPEVP DATA SEQUENCE LITGQRVIDT FFPQAKGGTA AIPGPFGSGK TVTQHQLAKW SDAQVVIYIG DATA SEQUENCE CGERGNEMTD VLEEFPKLKD PKTGKPLMER TVLIANTSNM PVAAREASIY DATA SEQUENCE TGITIAEYFR DMGYDVALMA DSTSRWAEAL RXXXXRLEEM PGEEGYPAYL DATA SEQUENCE ASKLAEFYER AGRVVTLGSD YRVGSVSVIG AVSPPGGDFS EPVVQNTLRV DATA SEQUENCE VKVFWALDAD LARRRHFPAI NWLTSYSLYV DAVKDWWHKN IDPEWKAMRD DATA SEQUENCE KAMALLQKES ELQEIVRIVG PDALPERERA ILLVARMLRE DYLQQDAFDE DATA SEQUENCE VDTYCPPEKQ VTMMRVLLNF YDKTMEAINR GVPLEEIAKL PVREEIGRMK DATA SEQUENCE FERDVSKIRS LIDKTNEQFE ELFKKYGA 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 61 P HA 0.000 nan 4.420 nan 0.000 0.216 61 P C 0.000 177.302 177.300 0.003 0.000 1.155 61 P CA 0.000 63.103 63.100 0.006 0.000 0.800 61 P CB 0.000 31.704 31.700 0.007 0.000 0.726 62 G N 0.557 109.359 108.800 0.002 0.000 2.602 62 G HA2 -0.255 3.705 3.960 0.001 0.000 0.310 62 G HA3 -0.255 3.705 3.960 0.001 0.000 0.310 62 G C -0.309 174.590 174.900 -0.002 0.000 1.183 62 G CA 1.045 46.146 45.100 0.001 0.000 0.979 62 G HN 0.981 nan 8.290 nan 0.000 0.545 63 E N -0.035 120.163 120.200 -0.004 0.000 2.328 63 E HA -0.160 4.190 4.350 0.001 0.000 0.233 63 E C -1.762 174.832 176.600 -0.010 0.000 1.219 63 E CA 1.559 57.954 56.400 -0.008 0.000 0.717 63 E CB -2.302 27.392 29.700 -0.010 0.000 1.210 63 E HN 0.745 nan 8.360 nan 0.000 0.381 64 P HA 0.505 nan 4.420 nan 0.000 0.281 64 P C -0.009 177.288 177.300 -0.004 0.000 1.264 64 P CA -0.600 62.498 63.100 -0.002 0.000 0.824 64 P CB 1.468 33.171 31.700 0.005 0.000 1.092 65 V N -2.064 117.851 119.914 0.001 0.000 3.206 65 V HA 0.620 4.741 4.120 0.001 0.000 0.305 65 V C 0.255 176.357 176.094 0.013 0.000 1.257 65 V CA -1.290 61.010 62.300 -0.000 0.000 1.057 65 V CB 1.124 32.941 31.823 -0.010 0.000 1.075 65 V HN 0.510 nan 8.190 nan 0.000 0.443 66 V N -0.363 119.557 119.914 0.010 0.000 3.185 66 V HA 0.938 5.059 4.120 0.001 0.000 0.305 66 V C 1.022 177.131 176.094 0.025 0.000 1.090 66 V CA 0.957 63.270 62.300 0.023 0.000 1.107 66 V CB 0.153 31.984 31.823 0.012 0.000 1.061 66 V HN 2.847 nan 8.190 nan 0.000 0.480 67 G N 2.935 111.760 108.800 0.041 0.000 2.601 67 G HA2 -0.143 3.817 3.960 0.001 0.000 0.224 67 G HA3 -0.143 3.817 3.960 0.001 0.000 0.224 67 G C 0.178 175.101 174.900 0.038 0.000 1.171 67 G CA -0.077 45.041 45.100 0.031 0.000 1.009 67 G HN 1.647 nan 8.290 nan 0.000 0.589 68 T N 2.113 116.673 114.554 0.009 0.000 3.221 68 T HA 0.623 4.974 4.350 0.001 0.000 0.246 68 T C 0.803 175.493 174.700 -0.016 0.000 0.952 68 T CA 0.843 62.936 62.100 -0.011 0.000 0.994 68 T CB 0.386 69.234 68.868 -0.033 0.000 1.127 68 T HN 1.226 nan 8.240 nan 0.000 0.549 69 G N 0.194 109.001 108.800 0.011 0.000 2.702 69 G HA2 0.604 4.565 3.960 0.001 0.000 0.254 69 G HA3 0.604 4.565 3.960 0.001 0.000 0.254 69 G C 0.510 175.418 174.900 0.012 0.000 1.380 69 G CA -0.341 44.759 45.100 -0.000 0.000 1.042 69 G HN 0.746 nan 8.290 nan 0.000 0.557 70 A N -2.052 120.771 122.820 0.004 0.000 3.686 70 A HA 0.095 4.416 4.320 0.001 0.000 0.220 70 A C 1.215 178.791 177.584 -0.014 0.000 1.167 70 A CA 1.091 53.130 52.037 0.004 0.000 1.575 70 A CB -2.197 16.815 19.000 0.020 0.000 0.948 70 A HN 2.540 nan 8.150 nan 0.000 0.820 71 S N -2.178 113.503 115.700 -0.031 0.000 3.550 71 S HA -0.163 4.308 4.470 0.001 0.000 0.372 71 S C -0.100 174.470 174.600 -0.050 0.000 0.966 71 S CA 0.834 59.002 58.200 -0.053 0.000 1.229 71 S CB -2.213 60.954 63.200 -0.054 0.000 0.917 71 S HN 2.140 nan 8.310 nan 0.000 0.496 72 L N 2.337 123.532 121.223 -0.046 0.000 2.600 72 L HA 0.560 4.901 4.340 0.001 0.000 0.278 72 L C 0.523 177.373 176.870 -0.033 0.000 1.139 72 L CA 1.131 55.951 54.840 -0.034 0.000 0.933 72 L CB -0.152 41.888 42.059 -0.032 0.000 1.266 72 L HN 0.788 nan 8.230 nan 0.000 0.471 73 S N 4.268 119.955 115.700 -0.022 0.000 2.811 73 S HA 0.864 5.335 4.470 0.001 0.000 0.311 73 S C -0.932 173.670 174.600 0.003 0.000 1.152 73 S CA -0.403 57.791 58.200 -0.010 0.000 0.864 73 S CB 1.755 64.939 63.200 -0.027 0.000 1.226 73 S HN 0.590 nan 8.310 nan 0.000 0.541 74 V N 0.436 120.364 119.914 0.023 0.000 2.971 74 V HA 0.601 4.722 4.120 0.001 0.000 0.309 74 V C -1.565 174.527 176.094 -0.003 0.000 1.130 74 V CA -0.679 61.611 62.300 -0.016 0.000 0.964 74 V CB 2.050 33.866 31.823 -0.012 0.000 1.029 74 V HN 1.075 nan 8.190 nan 0.000 0.427 75 E N 5.268 125.441 120.200 -0.045 0.000 2.242 75 E HA 0.629 4.980 4.350 0.001 0.000 0.275 75 E C -1.403 175.133 176.600 -0.106 0.000 1.002 75 E CA -0.648 55.749 56.400 -0.005 0.000 0.841 75 E CB 2.180 31.856 29.700 -0.041 0.000 1.109 75 E HN 0.519 nan 8.360 nan 0.000 0.394 76 L N 1.896 123.027 121.223 -0.154 0.000 2.457 76 L HA 0.669 5.010 4.340 0.001 0.000 0.266 76 L C -0.001 176.677 176.870 -0.319 0.000 0.979 76 L CA -0.503 54.005 54.840 -0.553 0.000 0.857 76 L CB 1.692 42.972 42.059 -1.298 0.000 1.213 76 L HN 0.755 nan 8.230 nan 0.000 0.418 77 G N 2.635 111.377 108.800 -0.097 0.000 2.428 77 G HA2 0.424 4.385 3.960 0.001 0.000 0.304 77 G HA3 0.424 4.385 3.960 0.001 0.000 0.304 77 G C -3.316 171.313 174.900 -0.452 0.000 1.303 77 G CA -0.950 44.093 45.100 -0.095 0.000 0.825 77 G HN 0.136 nan 8.290 nan 0.000 0.484 78 P HA 0.194 nan 4.420 nan 0.000 0.261 78 P C 0.361 177.377 177.300 -0.475 0.000 1.173 78 P CA 0.530 62.957 63.100 -1.121 0.000 0.760 78 P CB 0.426 30.891 31.700 -2.059 0.000 0.783 79 R N 1.011 121.414 120.500 -0.162 0.000 3.437 79 R HA -0.102 4.239 4.340 0.001 0.000 0.471 79 R C 0.910 177.333 176.300 0.205 0.000 0.961 79 R CA 0.248 56.450 56.100 0.172 0.000 1.099 79 R CB -2.050 28.461 30.300 0.351 0.000 1.847 79 R HN 0.389 nan 8.270 nan 0.000 0.491 80 L N 0.293 121.671 121.223 0.259 0.000 2.072 80 L HA -0.042 4.299 4.340 0.001 0.000 0.205 80 L C 0.988 178.027 176.870 0.281 0.000 1.079 80 L CA 0.912 55.982 54.840 0.384 0.000 0.752 80 L CB -0.147 42.211 42.059 0.499 0.000 0.906 80 L HN -0.046 nan 8.230 nan 0.000 0.436 81 L N 0.972 122.351 121.223 0.260 0.000 2.490 81 L HA -0.031 4.310 4.340 0.001 0.000 0.274 81 L C 1.384 178.300 176.870 0.077 0.000 1.201 81 L CA 1.523 56.439 54.840 0.127 0.000 0.869 81 L CB 0.113 42.240 42.059 0.113 0.000 1.123 81 L HN 0.530 nan 8.230 nan 0.000 0.484 82 T N -1.051 113.512 114.554 0.015 0.000 6.974 82 T HA -0.215 4.136 4.350 0.001 0.000 0.287 82 T C 0.621 175.278 174.700 -0.070 0.000 2.146 82 T CA 1.031 63.123 62.100 -0.012 0.000 3.451 82 T CB -1.859 67.023 68.868 0.023 0.000 1.630 82 T HN 0.486 nan 8.240 nan 0.000 1.173 83 S N 0.917 116.541 115.700 -0.126 0.000 2.601 83 S HA 0.725 5.195 4.470 0.001 0.000 0.271 83 S C 0.357 174.724 174.600 -0.388 0.000 1.305 83 S CA -0.583 57.409 58.200 -0.346 0.000 1.022 83 S CB 0.770 63.557 63.200 -0.688 0.000 0.940 83 S HN 0.512 nan 8.310 nan 0.000 0.525 84 I N 2.364 122.678 120.570 -0.426 0.000 2.436 84 I HA 0.462 4.633 4.170 0.001 0.000 0.289 84 I C -1.241 174.704 176.117 -0.286 0.000 1.010 84 I CA -0.519 60.623 61.300 -0.263 0.000 1.098 84 I CB 1.109 39.032 38.000 -0.127 0.000 1.266 84 I HN 0.513 nan 8.210 nan 0.000 0.434 85 Y N 3.367 123.686 120.300 0.032 0.000 2.634 85 Y HA 0.421 4.972 4.550 0.001 0.000 0.340 85 Y C -0.018 175.906 175.900 0.039 0.000 1.058 85 Y CA -1.158 56.964 58.100 0.038 0.000 1.081 85 Y CB 1.146 39.633 38.460 0.046 0.000 1.295 85 Y HN 0.564 nan 8.280 nan 0.000 0.487 86 D N -0.866 119.675 120.400 0.236 0.000 2.549 86 D HA 0.199 4.840 4.640 0.001 0.000 0.270 86 D C 1.283 177.651 176.300 0.113 0.000 1.181 86 D CA -0.320 53.764 54.000 0.140 0.000 1.070 86 D CB 0.821 41.680 40.800 0.098 0.000 1.154 86 D HN 0.694 nan 8.370 nan 0.000 0.602 87 G N -0.589 108.259 108.800 0.081 0.000 2.537 87 G HA2 -0.109 3.852 3.960 0.001 0.000 0.220 87 G HA3 -0.109 3.852 3.960 0.001 0.000 0.220 87 G C 1.388 176.317 174.900 0.047 0.000 1.111 87 G CA 1.073 46.212 45.100 0.065 0.000 0.748 87 G HN 0.645 nan 8.290 nan 0.000 0.564 88 I N -5.293 115.295 120.570 0.029 0.000 3.621 88 I HA 0.427 4.598 4.170 0.001 0.000 0.325 88 I C 0.558 176.644 176.117 -0.051 0.000 1.554 88 I CA -0.408 60.891 61.300 -0.001 0.000 1.053 88 I CB 0.423 38.429 38.000 0.010 0.000 1.302 88 I HN 0.044 nan 8.210 nan 0.000 0.518 89 Q N 2.383 122.119 119.800 -0.106 0.000 2.503 89 Q HA -0.173 4.167 4.340 0.001 0.000 0.267 89 Q C -0.636 175.316 176.000 -0.080 0.000 1.030 89 Q CA 0.715 56.312 55.803 -0.343 0.000 1.041 89 Q CB -0.535 27.904 28.738 -0.498 0.000 1.406 89 Q HN 0.843 nan 8.270 nan 0.000 0.524 90 R N 0.236 120.791 120.500 0.092 0.000 2.297 90 R HA 0.332 4.673 4.340 0.001 0.000 0.308 90 R C -1.758 174.702 176.300 0.267 0.000 1.029 90 R CA -1.491 54.703 56.100 0.155 0.000 0.929 90 R CB 0.448 30.799 30.300 0.085 0.000 1.046 90 R HN -0.093 nan 8.270 nan 0.000 0.461 91 P HA -0.113 nan 4.420 nan 0.000 0.236 91 P C 0.183 177.516 177.300 0.056 0.000 1.172 91 P CA 1.015 64.201 63.100 0.143 0.000 0.759 91 P CB 0.305 32.062 31.700 0.096 0.000 0.843 92 L N -2.094 119.174 121.223 0.075 0.000 2.745 92 L HA 0.243 4.584 4.340 0.001 0.000 0.150 92 L C 0.715 177.620 176.870 0.058 0.000 1.396 92 L CA -0.073 54.796 54.840 0.048 0.000 0.966 92 L CB 0.463 42.539 42.059 0.029 0.000 1.900 92 L HN -0.061 nan 8.230 nan 0.000 0.512 93 E N -0.370 119.861 120.200 0.051 0.000 2.391 93 E HA 0.321 4.671 4.350 0.001 0.000 0.256 93 E C -0.476 176.146 176.600 0.037 0.000 0.975 93 E CA -0.613 55.814 56.400 0.044 0.000 0.881 93 E CB 2.030 31.751 29.700 0.035 0.000 1.728 93 E HN -0.013 nan 8.360 nan 0.000 0.446 94 V N -0.569 119.362 119.914 0.030 0.000 3.597 94 V HA -0.139 3.982 4.120 0.001 0.000 0.272 94 V C -0.423 175.683 176.094 0.020 0.000 1.171 94 V CA 1.007 63.320 62.300 0.021 0.000 1.229 94 V CB -1.973 29.859 31.823 0.016 0.000 0.726 94 V HN 0.547 nan 8.190 nan 0.000 0.370 95 I N 3.487 124.069 120.570 0.019 0.000 2.827 95 I HA 0.585 4.756 4.170 0.001 0.000 0.298 95 I C -0.042 176.082 176.117 0.011 0.000 1.235 95 I CA -0.817 60.492 61.300 0.015 0.000 1.021 95 I CB 2.294 40.304 38.000 0.018 0.000 1.259 95 I HN 0.784 nan 8.210 nan 0.000 0.427 96 R N 5.028 125.532 120.500 0.008 0.000 2.229 96 R HA 0.501 4.841 4.340 0.001 0.000 0.328 96 R C -0.831 175.474 176.300 0.007 0.000 1.009 96 R CA -0.244 55.858 56.100 0.004 0.000 0.864 96 R CB 1.261 31.561 30.300 0.000 0.000 1.085 96 R HN 0.752 nan 8.270 nan 0.000 0.453 97 E N 3.727 123.932 120.200 0.007 0.000 2.281 97 E HA 0.316 4.667 4.350 0.001 0.000 0.262 97 E C -1.471 175.136 176.600 0.012 0.000 0.933 97 E CA -0.973 55.434 56.400 0.012 0.000 0.809 97 E CB 1.715 31.422 29.700 0.013 0.000 1.242 97 E HN 0.413 nan 8.360 nan 0.000 0.418 98 K N 0.832 121.246 120.400 0.023 0.000 2.443 98 K HA 0.318 4.639 4.320 0.001 0.000 0.252 98 K C -1.152 175.465 176.600 0.028 0.000 0.933 98 K CA -0.443 55.861 56.287 0.028 0.000 0.792 98 K CB 2.139 34.667 32.500 0.046 0.000 1.185 98 K HN 0.420 nan 8.250 nan 0.000 0.425 99 T N 1.169 115.719 114.554 -0.007 0.000 2.922 99 T HA 0.833 5.184 4.350 0.001 0.000 0.285 99 T C -0.556 174.040 174.700 -0.173 0.000 1.005 99 T CA -0.009 62.052 62.100 -0.065 0.000 1.061 99 T CB 0.850 69.687 68.868 -0.052 0.000 1.007 99 T HN 0.712 nan 8.240 nan 0.000 0.502 100 G N 1.374 109.939 108.800 -0.392 0.000 2.547 100 G HA2 0.310 4.271 3.960 0.001 0.000 0.291 100 G HA3 0.310 4.271 3.960 0.001 0.000 0.291 100 G C -0.086 174.230 174.900 -0.973 0.000 1.471 100 G CA -0.568 43.933 45.100 -0.999 0.000 0.798 100 G HN 0.628 nan 8.290 nan 0.000 0.504 101 D N -0.421 119.413 120.400 -0.943 0.000 2.417 101 D HA -0.024 4.616 4.640 0.001 0.000 0.240 101 D C 0.947 177.092 176.300 -0.259 0.000 1.062 101 D CA 1.142 54.892 54.000 -0.417 0.000 0.959 101 D CB -0.317 40.378 40.800 -0.176 0.000 0.877 101 D HN 0.350 nan 8.370 nan 0.000 0.528 102 F N 0.199 120.146 119.950 -0.005 0.000 1.939 102 F HA 0.342 4.870 4.527 0.001 0.000 0.225 102 F C 0.951 176.741 175.800 -0.017 0.000 1.213 102 F CA -0.907 57.085 58.000 -0.013 0.000 1.303 102 F CB -0.178 38.813 39.000 -0.016 0.000 1.808 102 F HN -0.110 nan 8.300 nan 0.000 0.329 103 I N -0.777 120.003 120.570 0.349 0.000 3.516 103 I HA 1.006 5.176 4.170 0.001 0.000 0.302 103 I C -0.946 175.246 176.117 0.124 0.000 1.143 103 I CA -1.453 59.962 61.300 0.192 0.000 1.003 103 I CB 1.975 40.082 38.000 0.180 0.000 1.347 103 I HN 0.447 nan 8.210 nan 0.000 0.486 104 A N 0.828 123.697 122.820 0.081 0.000 2.597 104 A HA 0.856 5.177 4.320 0.001 0.000 0.292 104 A C -1.429 176.179 177.584 0.039 0.000 1.057 104 A CA -0.913 51.157 52.037 0.055 0.000 0.674 104 A CB 1.580 20.591 19.000 0.018 0.000 1.278 104 A HN 0.913 nan 8.150 nan 0.000 0.416 105 R N 0.096 120.616 120.500 0.033 0.000 2.837 105 R HA 0.882 5.223 4.340 0.001 0.000 0.271 105 R C 0.289 176.599 176.300 0.017 0.000 0.993 105 R CA -0.305 55.809 56.100 0.022 0.000 0.931 105 R CB 1.617 31.930 30.300 0.022 0.000 1.206 105 R HN 1.358 nan 8.270 nan 0.000 0.474 106 G N -0.361 108.447 108.800 0.014 0.000 3.253 106 G HA2 0.592 4.553 3.960 0.001 0.000 0.175 106 G HA3 0.592 4.553 3.960 0.001 0.000 0.175 106 G C -0.183 174.725 174.900 0.012 0.000 1.098 106 G CA 0.014 45.122 45.100 0.013 0.000 0.790 106 G HN 0.784 nan 8.290 nan 0.000 0.648 107 V N -3.697 116.224 119.914 0.013 0.000 5.995 107 V HA 0.435 4.556 4.120 0.001 0.000 0.094 107 V C 0.027 176.129 176.094 0.013 0.000 1.062 107 V CA 0.930 63.237 62.300 0.012 0.000 0.844 107 V CB 0.449 32.278 31.823 0.011 0.000 1.188 107 V HN 1.445 nan 8.190 nan 0.000 0.695 108 T N -0.690 113.873 114.554 0.016 0.000 2.991 108 T HA 0.955 5.305 4.350 0.001 0.000 0.303 108 T C -0.635 174.079 174.700 0.023 0.000 1.015 108 T CA 0.095 62.206 62.100 0.017 0.000 1.007 108 T CB 1.310 70.186 68.868 0.015 0.000 1.034 108 T HN 2.437 nan 8.240 nan 0.000 0.446 109 A N 3.278 126.113 122.820 0.025 0.000 1.449 109 A HA 0.535 4.856 4.320 0.001 0.000 0.222 109 A C -3.330 174.276 177.584 0.037 0.000 0.906 109 A CA -1.342 50.716 52.037 0.034 0.000 0.620 109 A CB -0.428 18.600 19.000 0.045 0.000 0.567 109 A HN 0.769 nan 8.150 nan 0.000 0.323 110 P HA 0.613 nan 4.420 nan 0.000 0.297 110 P C 0.839 178.173 177.300 0.057 0.000 1.331 110 P CA 0.237 63.354 63.100 0.028 0.000 0.803 110 P CB 1.624 33.333 31.700 0.015 0.000 0.929 111 A N 4.436 127.283 122.820 0.046 0.000 1.845 111 A HA -0.042 4.279 4.320 0.001 0.000 0.215 111 A C 0.765 178.448 177.584 0.165 0.000 1.195 111 A CA 1.301 53.405 52.037 0.113 0.000 0.616 111 A CB -0.744 18.244 19.000 -0.020 0.000 0.832 111 A HN 0.486 nan 8.150 nan 0.000 0.443 112 L N 0.648 121.892 121.223 0.034 0.000 2.313 112 L HA 0.415 4.756 4.340 0.001 0.000 0.283 112 L C -2.379 174.501 176.870 0.017 0.000 1.013 112 L CA -2.395 52.465 54.840 0.033 0.000 0.816 112 L CB 1.416 43.424 42.059 -0.086 0.000 1.236 112 L HN 0.098 nan 8.230 nan 0.000 0.419 113 P HA 0.140 nan 4.420 nan 0.000 0.267 113 P C -0.093 177.247 177.300 0.067 0.000 1.205 113 P CA -0.340 62.801 63.100 0.068 0.000 0.765 113 P CB 0.860 32.611 31.700 0.084 0.000 0.828 114 R N 2.399 122.917 120.500 0.030 0.000 2.280 114 R HA 0.003 4.343 4.340 0.001 0.000 0.195 114 R C 1.347 177.671 176.300 0.040 0.000 0.935 114 R CA 0.743 56.864 56.100 0.036 0.000 1.033 114 R CB -0.487 29.823 30.300 0.017 0.000 0.964 114 R HN 0.621 nan 8.270 nan 0.000 0.489 115 D N 0.443 120.853 120.400 0.016 0.000 2.249 115 D HA -0.063 4.578 4.640 0.001 0.000 0.205 115 D C -0.018 176.253 176.300 -0.048 0.000 0.962 115 D CA 0.335 54.330 54.000 -0.008 0.000 0.860 115 D CB 0.171 40.962 40.800 -0.015 0.000 0.955 115 D HN -0.109 nan 8.370 nan 0.000 0.505 116 K N 1.455 121.807 120.400 -0.080 0.000 2.326 116 K HA 0.234 4.555 4.320 0.001 0.000 0.275 116 K C 0.224 176.624 176.600 -0.333 0.000 1.018 116 K CA -0.150 55.986 56.287 -0.251 0.000 0.962 116 K CB 1.435 33.719 32.500 -0.361 0.000 0.953 116 K HN 0.048 nan 8.250 nan 0.000 0.475 117 K N 2.322 122.482 120.400 -0.401 0.000 2.240 117 K HA 0.242 4.562 4.320 0.001 0.000 0.271 117 K C -0.876 175.508 176.600 -0.359 0.000 1.018 117 K CA -0.424 55.706 56.287 -0.262 0.000 0.874 117 K CB 0.824 33.239 32.500 -0.142 0.000 1.098 117 K HN 0.426 nan 8.250 nan 0.000 0.458 118 W N 1.400 122.764 121.300 0.107 0.000 2.573 118 W HA 0.175 4.836 4.660 0.002 0.000 0.326 118 W C 0.257 176.893 176.519 0.195 0.000 1.049 118 W CA -0.865 56.570 57.345 0.149 0.000 1.220 118 W CB 0.891 30.446 29.460 0.157 0.000 1.373 118 W HN 0.547 nan 8.180 nan 0.000 0.507 119 H N 3.003 122.292 119.070 0.364 0.000 2.878 119 H HA 0.151 4.707 4.556 0.001 0.000 0.290 119 H C -1.065 174.474 175.328 0.353 0.000 1.065 119 H CA -0.354 55.849 56.048 0.258 0.000 1.477 119 H CB 0.166 30.027 29.762 0.166 0.000 1.484 119 H HN 0.332 nan 8.280 nan 0.000 0.504 120 F N 7.104 126.993 119.950 -0.101 0.000 2.361 120 F HA 0.374 4.902 4.527 0.001 0.000 0.364 120 F C -1.047 174.674 175.800 -0.131 0.000 1.117 120 F CA -0.902 57.118 58.000 0.033 0.000 1.071 120 F CB 0.312 39.489 39.000 0.295 0.000 1.188 120 F HN 0.455 nan 8.300 nan 0.000 0.464 121 I N 9.008 129.205 120.570 -0.622 0.000 2.304 121 I HA 0.293 4.464 4.170 0.001 0.000 0.291 121 I C -2.092 173.523 176.117 -0.837 0.000 1.018 121 I CA -2.187 58.803 61.300 -0.517 0.000 1.260 121 I CB 0.952 38.831 38.000 -0.202 0.000 1.390 121 I HN 0.409 nan 8.210 nan 0.000 0.475 122 P HA 0.070 nan 4.420 nan 0.000 0.268 122 P C -0.348 176.839 177.300 -0.188 0.000 1.205 122 P CA -0.232 62.665 63.100 -0.340 0.000 0.771 122 P CB 1.227 32.975 31.700 0.080 0.000 0.858 123 K N 0.292 120.623 120.400 -0.114 0.000 2.438 123 K HA 0.442 4.763 4.320 0.001 0.000 0.206 123 K C 0.300 176.892 176.600 -0.014 0.000 1.081 123 K CA -0.162 56.086 56.287 -0.065 0.000 1.053 123 K CB 1.161 33.614 32.500 -0.078 0.000 0.908 123 K HN 0.560 nan 8.250 nan 0.000 0.556 124 A N 1.504 124.336 122.820 0.019 0.000 2.498 124 A HA 0.638 4.959 4.320 0.001 0.000 0.298 124 A C -0.908 176.701 177.584 0.041 0.000 1.075 124 A CA -0.758 51.296 52.037 0.029 0.000 0.714 124 A CB 1.569 20.590 19.000 0.036 0.000 1.299 124 A HN 0.091 nan 8.150 nan 0.000 0.407 125 K N 0.530 120.949 120.400 0.030 0.000 2.238 125 K HA 0.742 5.063 4.320 0.001 0.000 0.239 125 K C -0.772 175.843 176.600 0.026 0.000 0.987 125 K CA -0.791 55.515 56.287 0.031 0.000 0.857 125 K CB 1.485 34.000 32.500 0.025 0.000 1.154 125 K HN 0.257 nan 8.250 nan 0.000 0.439 126 V N 1.540 121.468 119.914 0.024 0.000 2.557 126 V HA 0.117 4.238 4.120 0.001 0.000 0.301 126 V C 1.345 177.447 176.094 0.013 0.000 1.026 126 V CA 2.045 64.355 62.300 0.016 0.000 1.137 126 V CB -0.006 31.826 31.823 0.014 0.000 0.917 126 V HN 1.152 nan 8.190 nan 0.000 0.484 127 G N 3.880 112.686 108.800 0.010 0.000 2.195 127 G HA2 -0.168 3.792 3.960 0.001 0.000 0.224 127 G HA3 -0.168 3.792 3.960 0.001 0.000 0.224 127 G C -0.087 174.818 174.900 0.008 0.000 0.990 127 G CA -0.057 45.048 45.100 0.008 0.000 0.639 127 G HN 0.656 nan 8.290 nan 0.000 0.514 128 D N 1.751 122.157 120.400 0.010 0.000 2.351 128 D HA 0.392 5.033 4.640 0.001 0.000 0.251 128 D C 0.620 176.925 176.300 0.008 0.000 1.137 128 D CA 0.134 54.139 54.000 0.010 0.000 0.879 128 D CB 0.887 41.694 40.800 0.012 0.000 1.181 128 D HN 0.099 nan 8.370 nan 0.000 0.448 129 K N 1.314 121.718 120.400 0.006 0.000 2.298 129 K HA 0.322 4.643 4.320 0.001 0.000 0.280 129 K C 0.035 176.638 176.600 0.005 0.000 1.032 129 K CA -0.503 55.787 56.287 0.005 0.000 0.958 129 K CB 1.195 33.698 32.500 0.005 0.000 0.978 129 K HN 0.301 nan 8.250 nan 0.000 0.472 130 V N -0.677 119.240 119.914 0.005 0.000 2.962 130 V HA 0.748 4.869 4.120 0.001 0.000 0.313 130 V C -0.162 175.933 176.094 0.003 0.000 1.099 130 V CA -1.082 61.220 62.300 0.004 0.000 0.971 130 V CB 1.831 33.658 31.823 0.006 0.000 1.028 130 V HN 0.490 nan 8.190 nan 0.000 0.430 131 V N -0.538 119.376 119.914 0.000 0.000 3.155 131 V HA 0.994 5.115 4.120 0.001 0.000 0.313 131 V C 0.828 176.920 176.094 -0.002 0.000 1.162 131 V CA -0.347 61.953 62.300 0.000 0.000 1.048 131 V CB 1.178 33.001 31.823 -0.001 0.000 1.092 131 V HN 1.626 nan 8.190 nan 0.000 0.447 132 G N -0.024 108.777 108.800 0.000 0.000 2.287 132 G HA2 0.438 4.399 3.960 0.001 0.000 0.235 132 G HA3 0.438 4.399 3.960 0.001 0.000 0.235 132 G C 1.212 176.099 174.900 -0.022 0.000 1.258 132 G CA 0.595 45.693 45.100 -0.003 0.000 0.884 132 G HN 2.487 nan 8.290 nan 0.000 0.518 133 G N 1.801 110.583 108.800 -0.030 0.000 2.234 133 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 133 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 133 G C 0.386 175.254 174.900 -0.053 0.000 0.987 133 G CA 0.436 45.503 45.100 -0.056 0.000 0.625 133 G HN 0.829 nan 8.290 nan 0.000 0.532 134 D N 0.398 120.779 120.400 -0.032 0.000 2.443 134 D HA 0.326 4.967 4.640 0.001 0.000 0.239 134 D C 0.924 177.210 176.300 -0.024 0.000 1.136 134 D CA 0.256 54.239 54.000 -0.027 0.000 0.879 134 D CB 0.532 41.325 40.800 -0.011 0.000 1.195 134 D HN 0.329 nan 8.370 nan 0.000 0.443 135 I N 3.914 124.466 120.570 -0.031 0.000 2.297 135 I HA 0.112 4.283 4.170 0.001 0.000 0.291 135 I C 1.647 177.762 176.117 -0.003 0.000 1.033 135 I CA -0.315 60.968 61.300 -0.028 0.000 1.253 135 I CB 0.906 38.870 38.000 -0.061 0.000 1.396 135 I HN 0.361 nan 8.210 nan 0.000 0.476 136 I N 2.349 122.940 120.570 0.035 0.000 3.708 136 I HA 0.496 4.667 4.170 0.001 0.000 0.302 136 I C 0.819 176.982 176.117 0.077 0.000 1.255 136 I CA 0.034 61.377 61.300 0.072 0.000 1.362 136 I CB 0.300 38.364 38.000 0.106 0.000 1.100 136 I HN 0.525 nan 8.210 nan 0.000 0.434 137 G N 0.670 109.486 108.800 0.027 0.000 2.687 137 G HA2 0.568 4.528 3.960 0.001 0.000 0.291 137 G HA3 0.568 4.528 3.960 0.001 0.000 0.291 137 G C -1.863 172.937 174.900 -0.167 0.000 1.420 137 G CA -0.511 44.438 45.100 -0.250 0.000 0.796 137 G HN 0.169 nan 8.290 nan 0.000 0.485 138 E N -0.955 119.087 120.200 -0.264 0.000 2.222 138 E HA 0.550 4.901 4.350 0.001 0.000 0.267 138 E C -1.252 175.337 176.600 -0.019 0.000 0.884 138 E CA -0.713 55.639 56.400 -0.079 0.000 0.764 138 E CB 3.014 32.684 29.700 -0.049 0.000 1.169 138 E HN 0.189 nan 8.360 nan 0.000 0.413 139 V N 4.403 124.383 119.914 0.111 0.000 2.349 139 V HA 0.264 4.385 4.120 0.001 0.000 0.284 139 V C -2.418 173.795 176.094 0.199 0.000 1.014 139 V CA -2.071 60.332 62.300 0.172 0.000 0.826 139 V CB 1.389 33.285 31.823 0.120 0.000 1.009 139 V HN 0.554 nan 8.190 nan 0.000 0.431 140 P HA 0.105 nan 4.420 nan 0.000 0.263 140 P C 0.577 178.041 177.300 0.273 0.000 1.247 140 P CA 0.440 63.672 63.100 0.219 0.000 0.876 140 P CB 0.590 32.408 31.700 0.198 0.000 0.928 141 E N 2.577 122.910 120.200 0.223 0.000 2.166 141 E HA -0.013 4.338 4.350 0.001 0.000 0.192 141 E C 0.438 177.213 176.600 0.292 0.000 0.967 141 E CA 0.745 57.282 56.400 0.228 0.000 0.840 141 E CB 0.532 30.272 29.700 0.068 0.000 0.795 141 E HN 0.465 nan 8.360 nan 0.000 0.470 142 T N -2.548 112.115 114.554 0.183 0.000 2.716 142 T HA 0.212 4.563 4.350 0.001 0.000 0.286 142 T C 0.910 175.664 174.700 0.090 0.000 1.052 142 T CA -0.087 62.092 62.100 0.131 0.000 1.024 142 T CB 1.118 70.035 68.868 0.080 0.000 1.349 142 T HN -0.018 nan 8.240 nan 0.000 0.525 143 S N -0.526 115.205 115.700 0.053 0.000 2.522 143 S HA 0.126 4.597 4.470 0.001 0.000 0.227 143 S C 1.571 176.180 174.600 0.015 0.000 0.986 143 S CA 0.182 58.401 58.200 0.032 0.000 0.929 143 S CB -0.863 62.346 63.200 0.015 0.000 0.769 143 S HN 0.617 nan 8.310 nan 0.000 0.529 144 I N 0.395 120.966 120.570 0.002 0.000 2.685 144 I HA 0.231 4.402 4.170 0.001 0.000 0.251 144 I C 0.131 176.235 176.117 -0.020 0.000 1.102 144 I CA 0.275 61.558 61.300 -0.028 0.000 1.442 144 I CB 0.131 38.089 38.000 -0.070 0.000 1.194 144 I HN 0.220 nan 8.210 nan 0.000 0.448 145 I N 2.436 122.996 120.570 -0.017 0.000 2.321 145 I HA 0.203 4.374 4.170 0.001 0.000 0.291 145 I C -0.177 176.004 176.117 0.107 0.000 0.998 145 I CA -0.491 60.800 61.300 -0.015 0.000 1.227 145 I CB 1.335 39.260 38.000 -0.126 0.000 1.368 145 I HN -0.219 nan 8.210 nan 0.000 0.466 146 V N 6.470 126.481 119.914 0.163 0.000 2.470 146 V HA 0.067 4.188 4.120 0.001 0.000 0.276 146 V C 0.703 176.953 176.094 0.260 0.000 1.040 146 V CA -0.374 62.042 62.300 0.195 0.000 1.008 146 V CB 0.231 32.147 31.823 0.155 0.000 0.990 146 V HN 0.567 nan 8.190 nan 0.000 0.477 147 H N 4.701 123.856 119.070 0.142 0.000 2.722 147 H HA 0.291 4.848 4.556 0.001 0.000 0.328 147 H C -0.289 175.076 175.328 0.062 0.000 1.067 147 H CA -0.489 55.634 56.048 0.126 0.000 1.447 147 H CB 1.020 30.802 29.762 0.033 0.000 1.469 147 H HN 0.459 nan 8.280 nan 0.000 0.544 148 K N 5.138 125.513 120.400 -0.042 0.000 2.253 148 K HA 0.237 4.557 4.320 0.001 0.000 0.277 148 K C -0.272 176.346 176.600 0.029 0.000 1.053 148 K CA -0.626 55.636 56.287 -0.041 0.000 0.892 148 K CB 0.591 32.992 32.500 -0.166 0.000 1.102 148 K HN 0.418 nan 8.250 nan 0.000 0.469 149 I N 5.273 125.912 120.570 0.115 0.000 2.379 149 I HA 0.205 4.376 4.170 0.001 0.000 0.290 149 I C 0.155 176.325 176.117 0.088 0.000 1.063 149 I CA 0.008 61.409 61.300 0.168 0.000 1.351 149 I CB -0.163 37.994 38.000 0.262 0.000 1.410 149 I HN 0.513 nan 8.210 nan 0.000 0.505 150 M N 5.425 125.068 119.600 0.072 0.000 2.508 150 M HA 0.423 4.904 4.480 0.001 0.000 0.327 150 M C -0.201 176.124 176.300 0.040 0.000 1.160 150 M CA -1.032 54.284 55.300 0.026 0.000 0.980 150 M CB 2.417 34.999 32.600 -0.031 0.000 1.693 150 M HN 0.100 nan 8.290 nan 0.000 0.452 151 V N 3.566 123.492 119.914 0.020 0.000 2.540 151 V HA 0.066 4.187 4.120 0.001 0.000 0.297 151 V C -2.049 174.058 176.094 0.022 0.000 1.024 151 V CA -0.961 61.349 62.300 0.017 0.000 1.105 151 V CB -0.341 31.488 31.823 0.009 0.000 0.938 151 V HN 0.623 nan 8.190 nan 0.000 0.482 152 P HA 0.142 nan 4.420 nan 0.000 0.267 152 P C -2.564 174.777 177.300 0.067 0.000 1.200 152 P CA -1.022 62.116 63.100 0.064 0.000 0.772 152 P CB -0.194 31.551 31.700 0.076 0.000 0.855 153 P HA 0.057 nan 4.420 nan 0.000 0.265 153 P C 1.022 178.403 177.300 0.136 0.000 1.193 153 P CA 1.247 64.403 63.100 0.093 0.000 0.765 153 P CB 0.090 31.850 31.700 0.100 0.000 0.823 154 G N 2.373 111.221 108.800 0.081 0.000 2.241 154 G HA2 -0.225 3.736 3.960 0.001 0.000 0.244 154 G HA3 -0.225 3.736 3.960 0.001 0.000 0.244 154 G C 0.095 175.018 174.900 0.038 0.000 0.998 154 G CA -0.376 44.762 45.100 0.063 0.000 0.621 154 G HN 0.494 nan 8.290 nan 0.000 0.519 155 I N 2.242 122.833 120.570 0.035 0.000 2.331 155 I HA 0.522 4.693 4.170 0.001 0.000 0.292 155 I C 0.209 176.334 176.117 0.012 0.000 0.998 155 I CA -0.500 60.811 61.300 0.018 0.000 1.267 155 I CB 1.218 39.227 38.000 0.014 0.000 1.386 155 I HN 0.446 nan 8.210 nan 0.000 0.476 156 E N 4.887 125.092 120.200 0.007 0.000 2.408 156 E HA 0.885 5.236 4.350 0.001 0.000 0.275 156 E C -0.460 176.142 176.600 0.003 0.000 0.935 156 E CA -1.061 55.342 56.400 0.005 0.000 0.775 156 E CB 2.811 32.514 29.700 0.006 0.000 1.277 156 E HN 0.699 nan 8.360 nan 0.000 0.455 157 G N 0.662 109.463 108.800 0.002 0.000 2.334 157 G HA2 0.043 4.004 3.960 0.001 0.000 0.249 157 G HA3 0.043 4.004 3.960 0.001 0.000 0.249 157 G C -1.620 173.281 174.900 0.002 0.000 1.327 157 G CA -0.595 44.505 45.100 0.001 0.000 0.979 157 G HN 0.683 nan 8.290 nan 0.000 0.471 158 E N -0.284 119.917 120.200 0.001 0.000 2.191 158 E HA 0.583 4.933 4.350 0.001 0.000 0.278 158 E C -0.299 176.301 176.600 0.001 0.000 0.972 158 E CA -0.810 55.591 56.400 0.002 0.000 0.804 158 E CB 1.268 30.969 29.700 0.002 0.000 1.110 158 E HN 0.388 nan 8.360 nan 0.000 0.394 159 I N 5.450 126.022 120.570 0.003 0.000 2.505 159 I HA -0.047 4.124 4.170 0.001 0.000 0.287 159 I C 1.208 177.326 176.117 0.002 0.000 1.104 159 I CA -0.017 61.285 61.300 0.003 0.000 1.387 159 I CB 0.894 38.901 38.000 0.011 0.000 1.404 159 I HN 0.544 nan 8.210 nan 0.000 0.528 160 V N 1.937 121.849 119.914 -0.004 0.000 3.431 160 V HA 0.329 4.450 4.120 0.001 0.000 0.253 160 V C 0.497 176.588 176.094 -0.006 0.000 1.184 160 V CA 0.338 62.635 62.300 -0.004 0.000 1.104 160 V CB -0.108 31.711 31.823 -0.007 0.000 0.799 160 V HN 0.781 nan 8.190 nan 0.000 0.462 161 E N -0.565 119.628 120.200 -0.011 0.000 2.352 161 E HA 0.706 5.057 4.350 0.001 0.000 0.280 161 E C -1.865 174.720 176.600 -0.025 0.000 0.930 161 E CA -0.603 55.785 56.400 -0.018 0.000 0.765 161 E CB 2.982 32.663 29.700 -0.031 0.000 1.219 161 E HN 0.359 nan 8.360 nan 0.000 0.434 162 I N 2.521 123.079 120.570 -0.020 0.000 2.722 162 I HA 0.576 4.747 4.170 0.001 0.000 0.292 162 I C -1.026 175.073 176.117 -0.030 0.000 1.267 162 I CA -0.628 60.658 61.300 -0.022 0.000 1.036 162 I CB 1.565 39.597 38.000 0.053 0.000 1.281 162 I HN 0.765 nan 8.210 nan 0.000 0.423 163 A N 5.722 128.448 122.820 -0.158 0.000 2.540 163 A HA 0.168 4.489 4.320 0.001 0.000 0.239 163 A C 0.135 177.794 177.584 0.125 0.000 1.061 163 A CA 0.279 52.200 52.037 -0.193 0.000 0.758 163 A CB 0.123 18.675 19.000 -0.746 0.000 0.991 163 A HN 0.823 nan 8.150 nan 0.000 0.502 164 E N 0.572 120.876 120.200 0.173 0.000 2.369 164 E HA 0.139 4.490 4.350 0.001 0.000 0.255 164 E C 0.262 177.089 176.600 0.379 0.000 1.172 164 E CA -0.306 56.236 56.400 0.237 0.000 0.932 164 E CB 0.465 30.262 29.700 0.163 0.000 1.040 164 E HN 0.746 nan 8.360 nan 0.000 0.454 165 E N 0.217 120.575 120.200 0.264 0.000 2.417 165 E HA 0.223 4.574 4.350 0.001 0.000 0.261 165 E C -0.390 176.296 176.600 0.144 0.000 1.000 165 E CA 0.123 56.642 56.400 0.197 0.000 0.919 165 E CB 0.254 29.994 29.700 0.065 0.000 0.955 165 E HN 0.566 nan 8.360 nan 0.000 0.455 166 G N 3.737 112.557 108.800 0.033 0.000 2.428 166 G HA2 0.161 4.122 3.960 0.001 0.000 0.304 166 G HA3 0.161 4.122 3.960 0.001 0.000 0.304 166 G C -1.687 172.864 174.900 -0.582 0.000 1.303 166 G CA -0.894 44.049 45.100 -0.262 0.000 0.825 166 G HN 0.548 nan 8.290 nan 0.000 0.484 167 D N -0.247 119.774 120.400 -0.631 0.000 2.168 167 D HA 0.656 5.297 4.640 0.001 0.000 0.246 167 D C -1.267 174.646 176.300 -0.645 0.000 1.050 167 D CA 0.239 53.996 54.000 -0.406 0.000 0.857 167 D CB 1.471 42.196 40.800 -0.125 0.000 1.169 167 D HN 0.334 nan 8.370 nan 0.000 0.453 168 Y N -0.472 119.909 120.300 0.136 0.000 2.544 168 Y HA 0.372 4.922 4.550 0.001 0.000 0.342 168 Y C 0.390 176.380 175.900 0.150 0.000 1.062 168 Y CA -1.307 56.856 58.100 0.105 0.000 1.023 168 Y CB 1.472 39.969 38.460 0.063 0.000 1.308 168 Y HN 0.291 nan 8.280 nan 0.000 0.457 169 T N -1.127 113.591 114.554 0.274 0.000 2.849 169 T HA 0.341 4.692 4.350 0.001 0.000 0.284 169 T C 1.151 176.017 174.700 0.277 0.000 1.004 169 T CA -0.543 61.699 62.100 0.235 0.000 1.021 169 T CB 0.690 69.639 68.868 0.135 0.000 1.013 169 T HN 0.766 nan 8.240 nan 0.000 0.527 170 I N -1.492 119.251 120.570 0.288 0.000 2.830 170 I HA 0.050 4.221 4.170 0.001 0.000 0.263 170 I C 1.692 178.003 176.117 0.324 0.000 1.230 170 I CA 0.830 62.306 61.300 0.292 0.000 1.480 170 I CB -0.369 37.765 38.000 0.223 0.000 1.095 170 I HN 0.478 nan 8.210 nan 0.000 0.455 171 E N 1.831 122.172 120.200 0.235 0.000 2.371 171 E HA 0.049 4.399 4.350 0.001 0.000 0.194 171 E C 0.211 176.874 176.600 0.104 0.000 1.012 171 E CA 0.192 56.721 56.400 0.216 0.000 0.860 171 E CB -0.035 29.756 29.700 0.153 0.000 0.811 171 E HN 0.699 nan 8.360 nan 0.000 0.502 172 E N 1.274 121.521 120.200 0.078 0.000 2.415 172 E HA 0.057 4.408 4.350 0.001 0.000 0.263 172 E C -0.345 176.190 176.600 -0.108 0.000 0.995 172 E CA -0.071 56.324 56.400 -0.010 0.000 0.915 172 E CB 1.392 31.098 29.700 0.009 0.000 0.951 172 E HN -0.181 nan 8.360 nan 0.000 0.449 173 V N 5.310 125.146 119.914 -0.130 0.000 2.415 173 V HA -0.057 4.064 4.120 0.001 0.000 0.267 173 V C 0.996 176.919 176.094 -0.284 0.000 1.042 173 V CA 0.250 62.450 62.300 -0.166 0.000 1.000 173 V CB -0.029 31.726 31.823 -0.114 0.000 1.015 173 V HN 0.539 nan 8.190 nan 0.000 0.478 174 I N 2.740 123.092 120.570 -0.363 0.000 3.603 174 I HA 0.649 4.820 4.170 0.001 0.000 0.297 174 I C 0.789 176.663 176.117 -0.406 0.000 1.269 174 I CA 0.437 61.378 61.300 -0.599 0.000 1.361 174 I CB -0.259 37.133 38.000 -1.014 0.000 1.063 174 I HN 0.487 nan 8.210 nan 0.000 0.448 175 A N 0.228 122.910 122.820 -0.230 0.000 2.610 175 A HA 0.811 5.131 4.320 0.001 0.000 0.291 175 A C -1.174 176.357 177.584 -0.090 0.000 1.086 175 A CA -0.868 51.094 52.037 -0.125 0.000 0.677 175 A CB 1.259 20.222 19.000 -0.062 0.000 1.278 175 A HN 0.098 nan 8.150 nan 0.000 0.414 176 K N 0.503 120.868 120.400 -0.058 0.000 2.443 176 K HA 0.630 4.950 4.320 0.001 0.000 0.252 176 K C -1.623 174.960 176.600 -0.027 0.000 0.933 176 K CA -0.691 55.569 56.287 -0.045 0.000 0.792 176 K CB 2.572 35.047 32.500 -0.041 0.000 1.185 176 K HN 0.378 nan 8.250 nan 0.000 0.425 177 V N 2.876 122.776 119.914 -0.024 0.000 2.409 177 V HA 0.224 4.344 4.120 0.001 0.000 0.291 177 V C -0.277 175.810 176.094 -0.012 0.000 1.020 177 V CA -0.876 61.416 62.300 -0.014 0.000 0.848 177 V CB 1.495 33.312 31.823 -0.010 0.000 0.990 177 V HN 0.640 nan 8.190 nan 0.000 0.430 178 K N 4.145 124.540 120.400 -0.009 0.000 2.292 178 K HA 0.300 4.620 4.320 0.001 0.000 0.290 178 K C 0.603 177.200 176.600 -0.005 0.000 1.083 178 K CA -0.220 56.063 56.287 -0.007 0.000 0.918 178 K CB 0.510 33.007 32.500 -0.006 0.000 1.089 178 K HN 0.888 nan 8.250 nan 0.000 0.473 179 T N 2.006 116.557 114.554 -0.005 0.000 2.734 179 T HA 0.127 4.478 4.350 0.001 0.000 0.314 179 T C -1.520 173.179 174.700 -0.002 0.000 1.057 179 T CA -1.289 60.810 62.100 -0.003 0.000 1.047 179 T CB 0.601 69.467 68.868 -0.003 0.000 0.991 179 T HN 0.419 nan 8.240 nan 0.000 0.540 180 P HA -0.078 nan 4.420 nan 0.000 0.219 180 P C 1.651 178.951 177.300 -0.001 0.000 1.146 180 P CA 1.383 64.483 63.100 -0.000 0.000 0.808 180 P CB -0.110 31.590 31.700 0.001 0.000 0.779 181 S N -2.556 113.143 115.700 -0.002 0.000 2.524 181 S HA 0.297 4.768 4.470 0.001 0.000 0.216 181 S C 1.617 176.215 174.600 -0.003 0.000 0.987 181 S CA 0.705 58.903 58.200 -0.002 0.000 0.909 181 S CB -0.626 62.573 63.200 -0.003 0.000 0.781 181 S HN 0.273 nan 8.310 nan 0.000 0.521 182 G N 0.452 109.250 108.800 -0.004 0.000 2.211 182 G HA2 -0.209 3.752 3.960 0.001 0.000 0.201 182 G HA3 -0.209 3.752 3.960 0.001 0.000 0.201 182 G C -0.200 174.696 174.900 -0.006 0.000 0.997 182 G CA -0.086 45.012 45.100 -0.004 0.000 0.652 182 G HN 0.580 nan 8.290 nan 0.000 0.500 183 E N 0.935 121.131 120.200 -0.006 0.000 2.465 183 E HA 0.282 4.633 4.350 0.001 0.000 0.260 183 E C 0.524 177.118 176.600 -0.010 0.000 0.980 183 E CA 0.026 56.420 56.400 -0.008 0.000 0.927 183 E CB 0.242 29.936 29.700 -0.009 0.000 0.934 183 E HN 0.238 nan 8.360 nan 0.000 0.459 184 I N 5.380 125.942 120.570 -0.012 0.000 2.304 184 I HA 0.164 4.335 4.170 0.001 0.000 0.291 184 I C -0.001 176.104 176.117 -0.020 0.000 1.018 184 I CA -0.557 60.733 61.300 -0.015 0.000 1.260 184 I CB 0.870 38.860 38.000 -0.016 0.000 1.390 184 I HN 0.303 nan 8.210 nan 0.000 0.475 185 K N 6.266 126.653 120.400 -0.022 0.000 2.183 185 K HA 0.393 4.714 4.320 0.001 0.000 0.274 185 K C -0.141 176.436 176.600 -0.038 0.000 1.009 185 K CA -0.473 55.798 56.287 -0.027 0.000 0.888 185 K CB 1.717 34.204 32.500 -0.022 0.000 1.078 185 K HN 0.507 nan 8.250 nan 0.000 0.459 186 E N 3.394 123.565 120.200 -0.048 0.000 2.146 186 E HA 0.295 4.646 4.350 0.001 0.000 0.282 186 E C -0.450 176.100 176.600 -0.085 0.000 0.989 186 E CA -0.472 55.889 56.400 -0.064 0.000 0.799 186 E CB 1.148 30.811 29.700 -0.062 0.000 1.088 186 E HN 0.251 nan 8.360 nan 0.000 0.397 187 L N 3.696 124.862 121.223 -0.095 0.000 2.313 187 L HA 0.444 4.785 4.340 0.001 0.000 0.283 187 L C 0.154 176.939 176.870 -0.143 0.000 1.013 187 L CA -0.671 54.105 54.840 -0.108 0.000 0.816 187 L CB 1.167 43.184 42.059 -0.070 0.000 1.236 187 L HN 0.314 nan 8.230 nan 0.000 0.419 188 K N 2.175 122.473 120.400 -0.169 0.000 2.288 188 K HA 0.491 4.812 4.320 0.001 0.000 0.234 188 K C 0.535 177.081 176.600 -0.090 0.000 1.037 188 K CA -0.811 55.381 56.287 -0.158 0.000 0.914 188 K CB 1.606 33.964 32.500 -0.236 0.000 1.197 188 K HN 0.525 nan 8.250 nan 0.000 0.471 189 M N 0.558 120.170 119.600 0.020 0.000 2.619 189 M HA 0.006 4.487 4.480 0.001 0.000 0.251 189 M C -0.285 176.101 176.300 0.143 0.000 1.106 189 M CA 0.968 56.325 55.300 0.094 0.000 1.086 189 M CB 0.068 32.735 32.600 0.113 0.000 1.465 189 M HN 0.489 nan 8.290 nan 0.000 0.506 190 Y N -0.851 119.444 120.300 -0.008 0.000 2.662 190 Y HA 0.687 5.238 4.550 0.001 0.000 0.335 190 Y C -0.808 175.084 175.900 -0.012 0.000 1.066 190 Y CA -1.557 56.526 58.100 -0.028 0.000 1.116 190 Y CB 0.700 39.128 38.460 -0.055 0.000 1.308 190 Y HN 0.102 nan 8.280 nan 0.000 0.502 191 Q N 0.600 120.377 119.800 -0.038 0.000 2.590 191 Q HA 0.665 5.006 4.340 0.001 0.000 0.295 191 Q C -1.793 174.245 176.000 0.063 0.000 0.973 191 Q CA -1.340 54.408 55.803 -0.091 0.000 0.768 191 Q CB 2.602 31.338 28.738 -0.003 0.000 1.479 191 Q HN 0.823 nan 8.270 nan 0.000 0.419 192 R N 0.237 120.786 120.500 0.082 0.000 2.711 192 R HA 0.583 4.924 4.340 0.001 0.000 0.284 192 R C -1.529 174.899 176.300 0.214 0.000 0.968 192 R CA -0.633 55.541 56.100 0.124 0.000 0.924 192 R CB 2.041 32.389 30.300 0.081 0.000 1.162 192 R HN 0.715 nan 8.270 nan 0.000 0.465 193 W N 4.378 125.661 121.300 -0.029 0.000 3.274 193 W HA 0.295 4.955 4.660 0.001 0.000 0.327 193 W C -2.879 173.637 176.519 -0.005 0.000 1.172 193 W CA -2.139 55.197 57.345 -0.015 0.000 1.217 193 W CB 2.120 31.575 29.460 -0.009 0.000 1.376 193 W HN 0.375 nan 8.180 nan 0.000 0.507 194 P HA -0.030 nan 4.420 nan 0.000 0.270 194 P C 0.913 178.208 177.300 -0.007 0.000 1.242 194 P CA 0.352 63.278 63.100 -0.290 0.000 0.768 194 P CB 0.852 32.305 31.700 -0.410 0.000 0.820 195 V N 2.457 122.429 119.914 0.096 0.000 2.828 195 V HA -0.182 3.938 4.120 0.001 0.000 0.260 195 V C 1.683 177.898 176.094 0.200 0.000 1.101 195 V CA 1.296 63.716 62.300 0.200 0.000 1.123 195 V CB -1.201 30.718 31.823 0.159 0.000 0.704 195 V HN 0.409 nan 8.190 nan 0.000 0.493 196 R N -0.023 120.523 120.500 0.077 0.000 2.334 196 R HA 0.358 4.698 4.340 0.001 0.000 0.216 196 R C -0.138 176.211 176.300 0.081 0.000 0.905 196 R CA 0.101 56.213 56.100 0.020 0.000 1.064 196 R CB 0.834 31.075 30.300 -0.099 0.000 1.046 196 R HN 0.514 nan 8.270 nan 0.000 0.508 197 V N 3.636 123.637 119.914 0.146 0.000 2.384 197 V HA 0.123 4.244 4.120 0.001 0.000 0.287 197 V C 0.125 176.496 176.094 0.463 0.000 1.020 197 V CA -1.178 61.253 62.300 0.219 0.000 0.850 197 V CB 1.679 33.551 31.823 0.082 0.000 0.987 197 V HN 0.180 nan 8.190 nan 0.000 0.436 198 K N 5.087 125.682 120.400 0.326 0.000 2.472 198 K HA 0.212 4.533 4.320 0.001 0.000 0.280 198 K C -0.090 176.679 176.600 0.283 0.000 1.028 198 K CA -0.289 56.168 56.287 0.285 0.000 1.045 198 K CB 0.761 33.392 32.500 0.217 0.000 0.902 198 K HN 0.530 nan 8.250 nan 0.000 0.478 199 R N 3.327 123.853 120.500 0.043 0.000 2.570 199 R HA 0.064 4.405 4.340 0.001 0.000 0.277 199 R C -1.844 174.397 176.300 -0.099 0.000 1.039 199 R CA -1.140 54.735 56.100 -0.375 0.000 1.065 199 R CB -0.086 29.845 30.300 -0.616 0.000 0.964 199 R HN 0.621 nan 8.270 nan 0.000 0.428 200 P HA 0.129 nan 4.420 nan 0.000 0.276 200 P C -1.424 175.799 177.300 -0.127 0.000 1.252 200 P CA -0.114 62.866 63.100 -0.200 0.000 0.802 200 P CB 0.652 32.280 31.700 -0.121 0.000 1.035 201 Y N -2.829 117.438 120.300 -0.054 0.000 2.670 201 Y HA 0.487 5.038 4.550 0.001 0.000 0.334 201 Y C 1.145 177.018 175.900 -0.045 0.000 1.185 201 Y CA -1.109 56.950 58.100 -0.069 0.000 1.053 201 Y CB 0.398 38.812 38.460 -0.077 0.000 1.298 201 Y HN 0.099 nan 8.280 nan 0.000 0.459 202 K N 0.133 120.623 120.400 0.150 0.000 1.991 202 K HA 0.022 4.342 4.320 0.001 0.000 0.207 202 K C -0.203 176.496 176.600 0.165 0.000 1.045 202 K CA 1.575 57.913 56.287 0.084 0.000 0.937 202 K CB 0.274 32.800 32.500 0.044 0.000 0.720 202 K HN 0.748 nan 8.250 nan 0.000 0.438 203 E N 0.863 121.217 120.200 0.257 0.000 2.321 203 E HA 0.135 4.486 4.350 0.001 0.000 0.278 203 E C -1.772 174.913 176.600 0.142 0.000 0.902 203 E CA -0.524 56.011 56.400 0.226 0.000 0.758 203 E CB 1.852 31.622 29.700 0.115 0.000 1.213 203 E HN -0.186 nan 8.360 nan 0.000 0.426 204 K N 4.553 125.021 120.400 0.114 0.000 2.310 204 K HA 0.273 4.594 4.320 0.001 0.000 0.290 204 K C -0.557 176.020 176.600 -0.039 0.000 1.077 204 K CA -0.184 56.031 56.287 -0.120 0.000 0.922 204 K CB 0.205 32.647 32.500 -0.096 0.000 1.057 204 K HN 0.420 nan 8.250 nan 0.000 0.479 205 L N 6.500 127.683 121.223 -0.067 0.000 2.439 205 L HA 0.283 4.624 4.340 0.001 0.000 0.269 205 L C -1.716 175.143 176.870 -0.018 0.000 1.179 205 L CA -2.051 52.775 54.840 -0.023 0.000 0.828 205 L CB 0.290 42.333 42.059 -0.028 0.000 1.106 205 L HN 0.591 nan 8.230 nan 0.000 0.467 206 P HA 0.144 nan 4.420 nan 0.000 0.269 206 P C -2.474 174.827 177.300 0.002 0.000 1.215 206 P CA -1.048 62.066 63.100 0.023 0.000 0.780 206 P CB -0.286 31.440 31.700 0.043 0.000 0.898 207 P HA -0.018 nan 4.420 nan 0.000 0.262 207 P C 0.384 177.666 177.300 -0.030 0.000 1.182 207 P CA 0.692 63.760 63.100 -0.054 0.000 0.761 207 P CB 0.441 32.153 31.700 0.020 0.000 0.795 208 E N 1.869 122.018 120.200 -0.086 0.000 2.662 208 E HA 0.061 4.412 4.350 0.001 0.000 0.205 208 E C -0.797 175.743 176.600 -0.100 0.000 1.003 208 E CA 0.207 56.584 56.400 -0.038 0.000 1.685 208 E CB 0.710 30.410 29.700 -0.001 0.000 2.386 208 E HN 0.148 nan 8.360 nan 0.000 1.092 209 V N 4.984 124.764 119.914 -0.224 0.000 2.417 209 V HA 0.433 4.554 4.120 0.001 0.000 0.291 209 V C -2.420 173.360 176.094 -0.523 0.000 1.024 209 V CA -1.817 60.203 62.300 -0.466 0.000 0.861 209 V CB 1.462 33.052 31.823 -0.388 0.000 0.985 209 V HN 0.155 nan 8.190 nan 0.000 0.436 210 P HA 0.136 nan 4.420 nan 0.000 0.275 210 P C -0.626 176.413 177.300 -0.434 0.000 1.228 210 P CA -0.434 62.390 63.100 -0.460 0.000 0.786 210 P CB 1.193 32.650 31.700 -0.404 0.000 0.927 211 L N 4.456 125.552 121.223 -0.212 0.000 2.342 211 L HA 0.206 4.547 4.340 0.001 0.000 0.285 211 L C -0.188 176.645 176.870 -0.062 0.000 1.095 211 L CA -0.195 54.571 54.840 -0.124 0.000 0.843 211 L CB -0.736 41.309 42.059 -0.022 0.000 1.201 211 L HN 0.175 nan 8.230 nan 0.000 0.445 212 I N 5.247 125.756 120.570 -0.102 0.000 2.396 212 I HA 0.100 4.271 4.170 0.001 0.000 0.289 212 I C 1.217 177.391 176.117 0.095 0.000 1.056 212 I CA 0.239 61.528 61.300 -0.018 0.000 1.365 212 I CB 0.737 38.701 38.000 -0.061 0.000 1.407 212 I HN 0.663 nan 8.210 nan 0.000 0.509 213 T N 3.968 118.573 114.554 0.085 0.000 2.990 213 T HA 0.154 4.505 4.350 0.001 0.000 0.249 213 T C 1.380 176.123 174.700 0.071 0.000 1.039 213 T CA 0.713 62.871 62.100 0.097 0.000 1.036 213 T CB 0.241 69.111 68.868 0.003 0.000 0.994 213 T HN 0.947 nan 8.240 nan 0.000 0.489 214 G N 1.946 110.657 108.800 -0.148 0.000 2.168 214 G HA2 -0.210 3.751 3.960 0.001 0.000 0.263 214 G HA3 -0.210 3.751 3.960 0.001 0.000 0.263 214 G C -0.085 174.535 174.900 -0.467 0.000 0.977 214 G CA 0.031 44.728 45.100 -0.672 0.000 0.659 214 G HN 0.479 nan 8.290 nan 0.000 0.533 215 Q N -0.168 119.485 119.800 -0.245 0.000 2.340 215 Q HA 0.475 4.815 4.340 0.001 0.000 0.259 215 Q C 1.347 177.245 176.000 -0.169 0.000 0.964 215 Q CA -0.651 55.026 55.803 -0.210 0.000 0.900 215 Q CB 1.084 29.721 28.738 -0.170 0.000 1.228 215 Q HN 0.482 nan 8.270 nan 0.000 0.449 216 R N 0.908 121.272 120.500 -0.226 0.000 2.091 216 R HA -0.126 4.215 4.340 0.001 0.000 0.238 216 R C 1.917 178.188 176.300 -0.048 0.000 1.136 216 R CA 1.315 57.263 56.100 -0.255 0.000 0.959 216 R CB -0.148 29.768 30.300 -0.639 0.000 0.856 216 R HN 0.396 nan 8.270 nan 0.000 0.437 217 V N 1.080 121.023 119.914 0.048 0.000 2.427 217 V HA -0.185 3.936 4.120 0.001 0.000 0.248 217 V C 1.913 178.174 176.094 0.277 0.000 1.051 217 V CA 1.597 64.073 62.300 0.294 0.000 1.048 217 V CB -0.127 31.890 31.823 0.323 0.000 0.666 217 V HN 0.246 nan 8.190 nan 0.000 0.456 218 I N -0.066 120.573 120.570 0.114 0.000 2.206 218 I HA -0.114 4.057 4.170 0.001 0.000 0.239 218 I C 2.293 178.523 176.117 0.188 0.000 1.078 218 I CA 1.742 63.114 61.300 0.120 0.000 1.367 218 I CB -0.560 37.278 38.000 -0.271 0.000 1.078 218 I HN 0.262 nan 8.210 nan 0.000 0.413 219 D N 0.483 120.948 120.400 0.108 0.000 2.182 219 D HA -0.140 4.501 4.640 0.001 0.000 0.201 219 D C 2.133 178.504 176.300 0.119 0.000 0.986 219 D CA 1.584 55.694 54.000 0.183 0.000 0.847 219 D CB -0.266 40.662 40.800 0.214 0.000 0.942 219 D HN 0.337 nan 8.370 nan 0.000 0.467 220 T N -0.755 113.755 114.554 -0.074 0.000 2.866 220 T HA 0.043 4.394 4.350 0.001 0.000 0.250 220 T C 1.761 176.088 174.700 -0.621 0.000 1.033 220 T CA 0.571 62.414 62.100 -0.428 0.000 1.145 220 T CB -0.289 68.114 68.868 -0.774 0.000 0.866 220 T HN 0.107 nan 8.240 nan 0.000 0.434 221 F N -0.336 119.441 119.950 -0.289 0.000 2.559 221 F HA 0.373 4.901 4.527 0.001 0.000 0.286 221 F C 0.393 175.732 175.800 -0.769 0.000 1.108 221 F CA -0.133 57.446 58.000 -0.702 0.000 1.436 221 F CB 0.441 38.767 39.000 -1.122 0.000 1.130 221 F HN 0.029 nan 8.300 nan 0.000 0.584 222 F N 1.145 121.346 119.950 0.418 0.000 2.623 222 F HA 0.346 4.874 4.527 0.001 0.000 0.361 222 F C -2.642 173.496 175.800 0.563 0.000 1.469 222 F CA -3.415 54.867 58.000 0.470 0.000 1.126 222 F CB -0.659 38.689 39.000 0.578 0.000 1.221 222 F HN -0.286 nan 8.300 nan 0.000 0.536 223 P HA 0.010 nan 4.420 nan 0.000 0.268 223 P C -0.484 177.138 177.300 0.536 0.000 1.205 223 P CA -0.037 63.356 63.100 0.489 0.000 0.771 223 P CB 1.263 33.205 31.700 0.404 0.000 0.858 224 Q N 2.274 122.360 119.800 0.476 0.000 2.257 224 Q HA 0.543 4.884 4.340 0.001 0.000 0.255 224 Q C -0.887 175.119 176.000 0.010 0.000 0.920 224 Q CA -0.637 55.368 55.803 0.338 0.000 0.927 224 Q CB 0.895 29.889 28.738 0.426 0.000 1.229 224 Q HN 0.540 nan 8.270 nan 0.000 0.433 225 A N 4.415 126.984 122.820 -0.419 0.000 2.354 225 A HA 0.340 4.661 4.320 0.001 0.000 0.269 225 A C -0.545 176.828 177.584 -0.351 0.000 1.109 225 A CA -0.527 51.192 52.037 -0.530 0.000 0.800 225 A CB 0.285 18.712 19.000 -0.954 0.000 1.045 225 A HN 0.823 nan 8.150 nan 0.000 0.489 226 K N 0.885 121.120 120.400 -0.276 0.000 2.453 226 K HA 0.282 4.603 4.320 0.001 0.000 0.280 226 K C 1.088 177.566 176.600 -0.204 0.000 1.045 226 K CA 1.222 57.388 56.287 -0.201 0.000 1.059 226 K CB 0.088 32.474 32.500 -0.189 0.000 0.901 226 K HN 1.410 nan 8.250 nan 0.000 0.475 227 G N 2.098 110.807 108.800 -0.153 0.000 2.176 227 G HA2 -0.214 3.747 3.960 0.001 0.000 0.232 227 G HA3 -0.214 3.747 3.960 0.001 0.000 0.232 227 G C 0.453 175.284 174.900 -0.116 0.000 0.986 227 G CA -0.272 44.747 45.100 -0.135 0.000 0.643 227 G HN 0.856 nan 8.290 nan 0.000 0.522 228 G N -0.530 108.177 108.800 -0.156 0.000 2.547 228 G HA2 0.717 4.677 3.960 0.001 0.000 0.291 228 G HA3 0.717 4.677 3.960 0.001 0.000 0.291 228 G C 0.205 175.178 174.900 0.123 0.000 1.211 228 G CA 0.608 45.684 45.100 -0.040 0.000 0.950 228 G HN 1.316 nan 8.290 nan 0.000 0.504 229 T N -2.652 112.047 114.554 0.241 0.000 2.812 229 T HA 0.731 5.081 4.350 0.001 0.000 0.282 229 T C -0.355 174.359 174.700 0.024 0.000 0.990 229 T CA -0.378 61.800 62.100 0.129 0.000 0.960 229 T CB 1.770 70.679 68.868 0.069 0.000 0.948 229 T HN 1.200 nan 8.240 nan 0.000 0.438 230 A N 2.067 124.865 122.820 -0.036 0.000 2.435 230 A HA 0.989 5.310 4.320 0.001 0.000 0.304 230 A C -0.389 177.109 177.584 -0.144 0.000 1.064 230 A CA -0.956 50.911 52.037 -0.284 0.000 0.727 230 A CB 1.519 20.153 19.000 -0.610 0.000 1.284 230 A HN 1.507 nan 8.150 nan 0.000 0.415 231 A N 1.062 123.777 122.820 -0.174 0.000 2.380 231 A HA 0.872 5.193 4.320 0.001 0.000 0.315 231 A C -0.869 176.800 177.584 0.142 0.000 1.101 231 A CA -0.504 51.583 52.037 0.084 0.000 0.771 231 A CB 1.025 20.107 19.000 0.137 0.000 1.287 231 A HN 1.353 nan 8.150 nan 0.000 0.436 232 I N 1.366 122.097 120.570 0.269 0.000 2.722 232 I HA 0.487 4.657 4.170 0.001 0.000 0.295 232 I C -2.729 173.568 176.117 0.299 0.000 1.161 232 I CA -2.656 58.785 61.300 0.235 0.000 1.032 232 I CB 2.974 41.210 38.000 0.393 0.000 1.244 232 I HN 0.392 nan 8.210 nan 0.000 0.421 233 P HA 0.313 nan 4.420 nan 0.000 0.269 233 P C -0.305 177.142 177.300 0.246 0.000 1.209 233 P CA 0.759 64.085 63.100 0.377 0.000 0.776 233 P CB 0.470 32.361 31.700 0.318 0.000 0.876 234 G N 2.382 111.293 108.800 0.184 0.000 2.757 234 G HA2 -0.084 3.877 3.960 0.001 0.000 0.638 234 G HA3 -0.084 3.877 3.960 0.001 0.000 0.638 234 G C -2.999 171.901 174.900 -0.000 0.000 1.344 234 G CA -0.966 44.205 45.100 0.118 0.000 0.855 234 G HN 0.495 nan 8.290 nan 0.000 0.537 235 P HA 0.313 nan 4.420 nan 0.000 0.275 235 P C 0.775 178.155 177.300 0.134 0.000 1.228 235 P CA -0.280 62.806 63.100 -0.024 0.000 0.786 235 P CB 0.362 32.093 31.700 0.052 0.000 0.927 236 F N 1.027 121.048 119.950 0.118 0.000 2.333 236 F HA -0.079 4.449 4.527 0.001 0.000 0.300 236 F C 2.479 178.383 175.800 0.173 0.000 1.083 236 F CA 0.769 58.848 58.000 0.132 0.000 1.395 236 F CB -0.351 38.783 39.000 0.222 0.000 1.056 236 F HN 0.425 nan 8.300 nan 0.000 0.529 237 G N -0.808 108.219 108.800 0.378 0.000 2.813 237 G HA2 -0.126 3.835 3.960 0.001 0.000 0.209 237 G HA3 -0.126 3.835 3.960 0.001 0.000 0.209 237 G C 0.630 175.684 174.900 0.256 0.000 1.150 237 G CA -0.046 45.245 45.100 0.318 0.000 0.785 237 G HN 0.180 nan 8.290 nan 0.000 0.535 238 S N 0.246 116.090 115.700 0.239 0.000 2.575 238 S HA 0.303 4.773 4.470 0.001 0.000 0.295 238 S C 1.681 176.410 174.600 0.216 0.000 1.267 238 S CA 0.273 58.594 58.200 0.202 0.000 1.074 238 S CB 0.896 64.211 63.200 0.192 0.000 0.829 238 S HN 0.259 nan 8.310 nan 0.000 0.497 239 G N 4.128 113.030 108.800 0.171 0.000 2.985 239 G HA2 0.024 3.985 3.960 0.001 0.000 0.209 239 G HA3 0.024 3.985 3.960 0.001 0.000 0.209 239 G C 1.229 176.215 174.900 0.144 0.000 1.165 239 G CA -0.134 45.055 45.100 0.148 0.000 0.776 239 G HN 0.662 nan 8.290 nan 0.000 0.541 240 K N 0.296 120.795 120.400 0.165 0.000 2.365 240 K HA 0.077 4.398 4.320 0.001 0.000 0.199 240 K C 1.212 177.947 176.600 0.225 0.000 1.045 240 K CA 0.735 57.135 56.287 0.187 0.000 0.962 240 K CB 0.162 32.774 32.500 0.186 0.000 0.759 240 K HN 0.439 nan 8.250 nan 0.000 0.469 241 T N -3.727 110.951 114.554 0.205 0.000 2.896 241 T HA 0.459 4.810 4.350 0.001 0.000 0.297 241 T C 0.223 175.043 174.700 0.201 0.000 1.108 241 T CA -0.437 61.789 62.100 0.210 0.000 1.004 241 T CB 1.831 70.827 68.868 0.213 0.000 1.159 241 T HN -0.102 nan 8.240 nan 0.000 0.499 242 V N -1.102 118.912 119.914 0.167 0.000 3.392 242 V HA 0.297 4.418 4.120 0.001 0.000 0.294 242 V C 1.991 178.167 176.094 0.137 0.000 1.561 242 V CA 0.769 63.205 62.300 0.227 0.000 1.056 242 V CB -0.555 31.287 31.823 0.032 0.000 0.882 242 V HN 1.095 nan 8.190 nan 0.000 0.440 243 T N 0.165 114.762 114.554 0.071 0.000 2.867 243 T HA -0.242 4.108 4.350 0.001 0.000 0.268 243 T C 1.785 176.446 174.700 -0.065 0.000 1.057 243 T CA 2.216 64.317 62.100 0.002 0.000 1.136 243 T CB -0.333 68.522 68.868 -0.021 0.000 0.874 243 T HN 0.559 nan 8.240 nan 0.000 0.466 244 Q N 1.014 120.736 119.800 -0.130 0.000 2.062 244 Q HA -0.161 4.180 4.340 0.001 0.000 0.209 244 Q C 2.127 177.902 176.000 -0.375 0.000 0.996 244 Q CA 2.541 58.144 55.803 -0.334 0.000 0.859 244 Q CB -0.918 27.520 28.738 -0.499 0.000 0.920 244 Q HN 0.838 nan 8.270 nan 0.000 0.415 245 H N -0.016 119.010 119.070 -0.073 0.000 2.395 245 H HA -0.001 4.556 4.556 0.001 0.000 0.299 245 H C 1.977 177.259 175.328 -0.076 0.000 1.070 245 H CA 1.119 57.104 56.048 -0.105 0.000 1.356 245 H CB 0.049 29.729 29.762 -0.137 0.000 1.401 245 H HN 0.151 nan 8.280 nan 0.000 0.524 246 Q N 0.713 120.560 119.800 0.078 0.000 2.084 246 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 246 Q C 2.499 178.592 176.000 0.155 0.000 0.978 246 Q CA 0.995 56.901 55.803 0.172 0.000 0.844 246 Q CB -0.364 28.451 28.738 0.129 0.000 0.898 246 Q HN 0.500 nan 8.270 nan 0.000 0.426 247 L N 0.141 121.384 121.223 0.034 0.000 2.012 247 L HA -0.211 4.129 4.340 0.001 0.000 0.210 247 L C 2.523 179.410 176.870 0.028 0.000 1.073 247 L CA 1.290 56.142 54.840 0.020 0.000 0.748 247 L CB -0.738 41.302 42.059 -0.033 0.000 0.891 247 L HN 0.141 nan 8.230 nan 0.000 0.431 248 A N 0.927 123.736 122.820 -0.018 0.000 1.883 248 A HA -0.240 4.081 4.320 0.001 0.000 0.217 248 A C 2.290 179.835 177.584 -0.065 0.000 1.186 248 A CA 2.282 54.306 52.037 -0.022 0.000 0.624 248 A CB -0.436 18.549 19.000 -0.026 0.000 0.822 248 A HN 0.568 nan 8.150 nan 0.000 0.444 249 K N -2.786 117.536 120.400 -0.129 0.000 2.323 249 K HA -0.014 4.306 4.320 0.001 0.000 0.197 249 K C 1.551 177.907 176.600 -0.407 0.000 1.043 249 K CA 0.733 56.821 56.287 -0.330 0.000 0.997 249 K CB -0.193 32.003 32.500 -0.506 0.000 0.807 249 K HN 0.632 nan 8.250 nan 0.000 0.497 250 W N 2.298 123.582 121.300 -0.027 0.000 2.808 250 W HA 0.254 4.915 4.660 0.001 0.000 0.266 250 W C 0.285 176.829 176.519 0.042 0.000 1.247 250 W CA -0.594 56.754 57.345 0.006 0.000 1.440 250 W CB 0.438 29.986 29.460 0.146 0.000 1.040 250 W HN -0.208 nan 8.180 nan 0.000 0.606 251 S N 2.211 118.040 115.700 0.215 0.000 2.558 251 S HA -0.089 4.382 4.470 0.001 0.000 0.291 251 S C 0.361 175.014 174.600 0.089 0.000 1.306 251 S CA 0.257 58.541 58.200 0.141 0.000 1.056 251 S CB 0.210 63.461 63.200 0.085 0.000 0.836 251 S HN 0.194 nan 8.310 nan 0.000 0.504 252 D N 0.589 121.030 120.400 0.067 0.000 2.994 252 D HA 0.334 4.974 4.640 0.001 0.000 0.240 252 D C -0.038 176.256 176.300 -0.010 0.000 1.195 252 D CA -0.369 53.646 54.000 0.025 0.000 0.957 252 D CB -0.418 40.397 40.800 0.024 0.000 1.105 252 D HN 0.408 nan 8.370 nan 0.000 0.477 253 A N 0.599 123.409 122.820 -0.017 0.000 2.312 253 A HA 0.364 4.684 4.320 0.001 0.000 0.326 253 A C 0.847 178.388 177.584 -0.072 0.000 1.172 253 A CA -0.652 51.364 52.037 -0.035 0.000 0.821 253 A CB 1.223 20.204 19.000 -0.032 0.000 1.166 253 A HN 0.081 nan 8.150 nan 0.000 0.493 254 Q N 0.127 119.870 119.800 -0.094 0.000 2.311 254 Q HA 0.164 4.505 4.340 0.001 0.000 0.203 254 Q C -0.109 175.704 176.000 -0.313 0.000 0.954 254 Q CA 1.056 56.744 55.803 -0.193 0.000 0.885 254 Q CB 0.225 28.823 28.738 -0.233 0.000 0.963 254 Q HN 0.502 nan 8.270 nan 0.000 0.471 255 V N -0.182 119.552 119.914 -0.300 0.000 2.841 255 V HA 0.462 4.583 4.120 0.001 0.000 0.310 255 V C -0.961 175.006 176.094 -0.211 0.000 1.090 255 V CA -0.993 61.081 62.300 -0.377 0.000 0.930 255 V CB 2.483 33.901 31.823 -0.675 0.000 1.014 255 V HN -0.247 nan 8.190 nan 0.000 0.425 256 V N 4.979 124.791 119.914 -0.171 0.000 2.540 256 V HA 0.555 4.676 4.120 0.001 0.000 0.302 256 V C -0.807 175.271 176.094 -0.026 0.000 1.035 256 V CA -0.554 61.712 62.300 -0.058 0.000 0.873 256 V CB 1.939 33.751 31.823 -0.019 0.000 0.992 256 V HN 0.596 nan 8.190 nan 0.000 0.428 257 I N 4.804 125.398 120.570 0.041 0.000 2.355 257 I HA 0.376 4.547 4.170 0.001 0.000 0.288 257 I C -0.803 175.395 176.117 0.134 0.000 0.999 257 I CA -0.874 60.479 61.300 0.087 0.000 1.163 257 I CB 1.033 39.096 38.000 0.105 0.000 1.316 257 I HN 0.669 nan 8.210 nan 0.000 0.454 258 Y N 7.120 127.423 120.300 0.005 0.000 2.328 258 Y HA 0.558 5.109 4.550 0.002 0.000 0.337 258 Y C -0.045 175.880 175.900 0.043 0.000 0.966 258 Y CA -0.578 57.532 58.100 0.016 0.000 1.136 258 Y CB 1.384 39.807 38.460 -0.061 0.000 1.170 258 Y HN 0.443 nan 8.280 nan 0.000 0.470 259 I N 6.496 126.891 120.570 -0.291 0.000 2.318 259 I HA 0.252 4.422 4.170 0.001 0.000 0.285 259 I C 0.904 176.868 176.117 -0.255 0.000 1.127 259 I CA -0.467 60.741 61.300 -0.154 0.000 1.243 259 I CB 0.515 38.457 38.000 -0.097 0.000 1.498 259 I HN 0.936 nan 8.210 nan 0.000 0.535 260 G N 4.187 112.964 108.800 -0.037 0.000 2.624 260 G HA2 0.114 4.075 3.960 0.001 0.000 0.292 260 G HA3 0.114 4.075 3.960 0.001 0.000 0.292 260 G C 0.196 175.184 174.900 0.147 0.000 0.777 260 G CA -0.183 45.076 45.100 0.266 0.000 1.883 260 G HN 0.656 nan 8.290 nan 0.000 0.505 261 C N 1.682 121.023 119.300 0.068 0.000 2.269 261 C HA 0.798 5.259 4.460 0.001 0.000 0.358 261 C C 2.091 177.157 174.990 0.127 0.000 2.879 261 C CA 0.583 59.652 59.018 0.085 0.000 1.858 261 C CB 0.363 28.110 27.740 0.011 0.000 2.419 261 C HN 1.513 nan 8.230 nan 0.000 0.366 262 G N 2.224 111.144 108.800 0.201 0.000 2.471 262 G HA2 -0.202 3.758 3.960 0.001 0.000 0.301 262 G HA3 -0.202 3.758 3.960 0.001 0.000 0.301 262 G C -0.120 174.898 174.900 0.196 0.000 0.902 262 G CA 0.921 46.183 45.100 0.269 0.000 1.002 262 G HN 0.855 nan 8.290 nan 0.000 0.509 263 E N -0.554 119.752 120.200 0.176 0.000 2.167 263 E HA 0.566 4.916 4.350 0.001 0.000 0.284 263 E C 0.492 177.159 176.600 0.113 0.000 1.016 263 E CA -0.406 56.080 56.400 0.143 0.000 0.817 263 E CB 0.991 30.773 29.700 0.136 0.000 1.080 263 E HN 0.395 nan 8.360 nan 0.000 0.397 264 R N 1.814 122.377 120.500 0.105 0.000 2.604 264 R HA 0.469 4.809 4.340 0.001 0.000 0.270 264 R C -0.006 176.340 176.300 0.077 0.000 1.052 264 R CA 0.361 56.509 56.100 0.079 0.000 0.902 264 R CB 1.567 31.910 30.300 0.071 0.000 1.233 264 R HN 0.693 nan 8.270 nan 0.000 0.455 265 G N 3.194 112.031 108.800 0.063 0.000 2.509 265 G HA2 -0.380 3.581 3.960 0.001 0.000 0.256 265 G HA3 -0.380 3.581 3.960 0.001 0.000 0.256 265 G C 0.439 175.378 174.900 0.064 0.000 1.152 265 G CA 0.302 45.437 45.100 0.059 0.000 0.951 265 G HN 0.773 nan 8.290 nan 0.000 0.559 266 N N 1.518 120.259 118.700 0.068 0.000 2.459 266 N HA -0.059 4.681 4.740 0.001 0.000 0.181 266 N C 1.515 177.079 175.510 0.091 0.000 1.046 266 N CA 1.731 54.823 53.050 0.071 0.000 0.904 266 N CB -0.247 38.279 38.487 0.065 0.000 0.964 266 N HN 0.654 nan 8.380 nan 0.000 0.444 267 E N 0.770 121.033 120.200 0.105 0.000 2.219 267 E HA -0.144 4.207 4.350 0.001 0.000 0.198 267 E C 1.671 178.354 176.600 0.139 0.000 0.998 267 E CA 1.120 57.601 56.400 0.136 0.000 0.818 267 E CB -0.007 29.778 29.700 0.142 0.000 0.741 267 E HN 0.664 nan 8.360 nan 0.000 0.477 268 M N -2.689 116.976 119.600 0.109 0.000 2.337 268 M HA 0.196 4.677 4.480 0.001 0.000 0.256 268 M C 1.311 177.662 176.300 0.085 0.000 1.075 268 M CA 0.446 55.805 55.300 0.099 0.000 1.024 268 M CB 0.360 33.010 32.600 0.082 0.000 1.429 268 M HN -0.237 nan 8.290 nan 0.000 0.497 269 T N 0.713 115.315 114.554 0.081 0.000 3.046 269 T HA 0.033 4.383 4.350 0.001 0.000 0.242 269 T C 1.026 175.768 174.700 0.070 0.000 1.018 269 T CA 1.046 63.185 62.100 0.065 0.000 1.131 269 T CB 0.220 69.119 68.868 0.052 0.000 0.904 269 T HN 0.293 nan 8.240 nan 0.000 0.459 270 D N 0.649 121.096 120.400 0.078 0.000 2.289 270 D HA 0.048 4.689 4.640 0.001 0.000 0.207 270 D C 1.758 178.124 176.300 0.110 0.000 0.966 270 D CA 0.187 54.230 54.000 0.071 0.000 0.868 270 D CB 0.104 40.938 40.800 0.057 0.000 0.943 270 D HN 0.065 nan 8.370 nan 0.000 0.514 271 V N 0.363 120.374 119.914 0.161 0.000 3.217 271 V HA -0.038 4.083 4.120 0.001 0.000 0.264 271 V C 1.770 178.010 176.094 0.244 0.000 1.135 271 V CA 0.683 63.146 62.300 0.271 0.000 1.142 271 V CB 0.086 32.063 31.823 0.257 0.000 0.754 271 V HN 0.223 nan 8.190 nan 0.000 0.484 272 L N -0.365 120.943 121.223 0.142 0.000 2.130 272 L HA 0.220 4.561 4.340 0.001 0.000 0.200 272 L C 1.716 178.640 176.870 0.091 0.000 1.075 272 L CA 1.785 56.683 54.840 0.097 0.000 0.768 272 L CB -0.244 41.853 42.059 0.063 0.000 0.933 272 L HN 0.107 nan 8.230 nan 0.000 0.451 273 E N -0.200 120.043 120.200 0.072 0.000 2.585 273 E HA 0.127 4.478 4.350 0.001 0.000 0.206 273 E C 0.728 177.342 176.600 0.024 0.000 1.007 273 E CA 0.083 56.510 56.400 0.044 0.000 1.028 273 E CB 0.458 30.173 29.700 0.026 0.000 1.087 273 E HN 0.496 nan 8.360 nan 0.000 0.455 274 E N -1.148 119.071 120.200 0.031 0.000 2.391 274 E HA 0.120 4.471 4.350 0.001 0.000 0.206 274 E C 1.411 177.951 176.600 -0.099 0.000 0.851 274 E CA -0.006 56.360 56.400 -0.058 0.000 1.059 274 E CB -0.131 29.499 29.700 -0.117 0.000 1.065 274 E HN 0.181 nan 8.360 nan 0.000 0.512 275 F N 1.778 121.689 119.950 -0.066 0.000 2.171 275 F HA -0.083 4.445 4.527 0.001 0.000 0.300 275 F C -0.611 175.144 175.800 -0.074 0.000 1.090 275 F CA 1.358 59.309 58.000 -0.083 0.000 1.293 275 F CB -0.978 37.970 39.000 -0.086 0.000 1.013 275 F HN 0.133 nan 8.300 nan 0.000 0.486 276 P HA -0.142 nan 4.420 nan 0.000 0.219 276 P C 1.077 178.373 177.300 -0.007 0.000 1.150 276 P CA 1.514 64.639 63.100 0.040 0.000 0.814 276 P CB -0.028 31.690 31.700 0.030 0.000 0.787 277 K N -1.351 119.031 120.400 -0.031 0.000 2.365 277 K HA 0.043 4.364 4.320 0.001 0.000 0.197 277 K C 0.616 177.156 176.600 -0.101 0.000 1.042 277 K CA -0.018 56.233 56.287 -0.061 0.000 0.987 277 K CB -0.172 32.290 32.500 -0.063 0.000 0.779 277 K HN 0.088 nan 8.250 nan 0.000 0.484 278 L N 2.023 123.164 121.223 -0.137 0.000 2.416 278 L HA 0.068 4.409 4.340 0.001 0.000 0.272 278 L C -0.061 176.717 176.870 -0.153 0.000 1.161 278 L CA 0.590 55.308 54.840 -0.204 0.000 0.845 278 L CB 0.658 42.516 42.059 -0.335 0.000 1.119 278 L HN -0.107 nan 8.230 nan 0.000 0.464 279 K N 2.407 122.702 120.400 -0.174 0.000 2.138 279 K HA 0.235 4.555 4.320 0.001 0.000 0.263 279 K C -0.750 175.719 176.600 -0.218 0.000 0.965 279 K CA -0.628 55.562 56.287 -0.162 0.000 0.868 279 K CB 0.983 33.399 32.500 -0.140 0.000 1.083 279 K HN 0.409 nan 8.250 nan 0.000 0.443 280 D N 3.890 124.166 120.400 -0.206 0.000 2.339 280 D HA 0.159 4.800 4.640 0.001 0.000 0.241 280 D C -1.578 174.533 176.300 -0.315 0.000 1.183 280 D CA -2.037 51.802 54.000 -0.269 0.000 0.859 280 D CB 1.123 41.802 40.800 -0.202 0.000 1.067 280 D HN 0.169 nan 8.370 nan 0.000 0.484 281 P HA -0.135 nan 4.420 nan 0.000 0.223 281 P C 0.570 177.669 177.300 -0.336 0.000 1.151 281 P CA 0.945 63.740 63.100 -0.507 0.000 0.787 281 P CB 0.319 31.340 31.700 -1.132 0.000 0.788 282 K N -0.205 119.984 120.400 -0.352 0.000 2.288 282 K HA -0.004 4.317 4.320 0.001 0.000 0.201 282 K C 1.570 178.101 176.600 -0.114 0.000 1.048 282 K CA 1.745 57.924 56.287 -0.180 0.000 0.956 282 K CB -0.350 32.045 32.500 -0.175 0.000 0.746 282 K HN 0.294 nan 8.250 nan 0.000 0.461 283 T N -5.056 109.422 114.554 -0.128 0.000 3.130 283 T HA 0.289 4.639 4.350 0.001 0.000 0.288 283 T C 1.411 176.065 174.700 -0.077 0.000 0.936 283 T CA 0.144 62.192 62.100 -0.086 0.000 0.897 283 T CB 0.860 69.680 68.868 -0.082 0.000 1.178 283 T HN 0.236 nan 8.240 nan 0.000 0.543 284 G N 2.525 111.269 108.800 -0.094 0.000 2.530 284 G HA2 -0.331 3.629 3.960 0.001 0.000 0.247 284 G HA3 -0.331 3.629 3.960 0.001 0.000 0.247 284 G C 0.356 175.210 174.900 -0.078 0.000 1.067 284 G CA 0.655 45.708 45.100 -0.078 0.000 0.650 284 G HN 0.672 nan 8.290 nan 0.000 0.531 285 K N 1.558 121.914 120.400 -0.074 0.000 2.286 285 K HA 0.304 4.625 4.320 0.001 0.000 0.256 285 K C -2.342 174.212 176.600 -0.077 0.000 0.999 285 K CA -1.188 55.061 56.287 -0.063 0.000 0.908 285 K CB 0.045 32.514 32.500 -0.051 0.000 0.981 285 K HN 0.164 nan 8.250 nan 0.000 0.500 286 P HA 0.003 nan 4.420 nan 0.000 0.271 286 P C 0.664 177.926 177.300 -0.063 0.000 1.216 286 P CA -0.243 62.822 63.100 -0.059 0.000 0.776 286 P CB 0.450 32.131 31.700 -0.031 0.000 0.881 287 L N 2.985 124.166 121.223 -0.070 0.000 2.191 287 L HA -0.129 4.212 4.340 0.001 0.000 0.212 287 L C 1.949 178.810 176.870 -0.016 0.000 1.103 287 L CA 1.969 56.770 54.840 -0.065 0.000 0.769 287 L CB -0.881 41.138 42.059 -0.068 0.000 0.908 287 L HN 0.273 nan 8.230 nan 0.000 0.438 288 M N -0.353 119.263 119.600 0.027 0.000 2.279 288 M HA -0.170 4.311 4.480 0.001 0.000 0.264 288 M C 1.884 178.173 176.300 -0.019 0.000 1.062 288 M CA 1.408 56.719 55.300 0.020 0.000 1.099 288 M CB -0.484 32.140 32.600 0.041 0.000 1.394 288 M HN 0.299 nan 8.290 nan 0.000 0.426 289 E N -0.160 120.025 120.200 -0.026 0.000 2.515 289 E HA -0.133 4.218 4.350 0.001 0.000 0.201 289 E C 0.567 177.123 176.600 -0.073 0.000 1.071 289 E CA 0.505 56.888 56.400 -0.028 0.000 0.880 289 E CB -0.039 29.649 29.700 -0.021 0.000 0.828 289 E HN 0.592 nan 8.360 nan 0.000 0.540 290 R N -1.149 119.283 120.500 -0.112 0.000 2.534 290 R HA 0.215 4.555 4.340 0.001 0.000 0.438 290 R C -0.393 175.783 176.300 -0.206 0.000 0.913 290 R CA -0.282 55.697 56.100 -0.201 0.000 1.130 290 R CB 0.428 30.597 30.300 -0.218 0.000 1.611 290 R HN -0.187 nan 8.270 nan 0.000 0.571 291 T N 0.290 114.763 114.554 -0.135 0.000 2.906 291 T HA 0.524 4.875 4.350 0.001 0.000 0.295 291 T C -0.933 173.726 174.700 -0.068 0.000 1.061 291 T CA -0.668 61.370 62.100 -0.102 0.000 1.000 291 T CB 2.789 71.617 68.868 -0.068 0.000 1.103 291 T HN -0.050 nan 8.240 nan 0.000 0.486 292 V N 2.821 122.723 119.914 -0.020 0.000 2.443 292 V HA 0.430 4.551 4.120 0.001 0.000 0.293 292 V C -0.486 175.640 176.094 0.053 0.000 1.021 292 V CA -0.796 61.537 62.300 0.055 0.000 0.848 292 V CB 1.572 33.510 31.823 0.191 0.000 0.998 292 V HN 0.719 nan 8.190 nan 0.000 0.424 293 L N 5.732 126.949 121.223 -0.010 0.000 2.312 293 L HA 0.588 4.929 4.340 0.001 0.000 0.281 293 L C -0.679 176.250 176.870 0.098 0.000 1.070 293 L CA -0.377 54.459 54.840 -0.006 0.000 0.805 293 L CB 1.590 43.561 42.059 -0.146 0.000 1.174 293 L HN 0.525 nan 8.230 nan 0.000 0.434 294 I N 3.174 123.823 120.570 0.133 0.000 2.410 294 I HA 0.382 4.553 4.170 0.001 0.000 0.286 294 I C 0.020 176.207 176.117 0.117 0.000 1.009 294 I CA -0.263 61.130 61.300 0.154 0.000 1.111 294 I CB 1.917 40.003 38.000 0.144 0.000 1.262 294 I HN 0.591 nan 8.210 nan 0.000 0.443 295 A N 5.170 128.059 122.820 0.115 0.000 2.309 295 A HA 0.651 4.972 4.320 0.001 0.000 0.298 295 A C -0.325 177.318 177.584 0.098 0.000 1.165 295 A CA -0.457 51.641 52.037 0.102 0.000 0.821 295 A CB 0.333 19.384 19.000 0.086 0.000 1.102 295 A HN 0.682 nan 8.150 nan 0.000 0.500 296 N N 1.650 120.412 118.700 0.103 0.000 2.841 296 N HA 0.247 4.988 4.740 0.001 0.000 0.257 296 N C -0.275 175.295 175.510 0.101 0.000 1.396 296 N CA -0.168 52.944 53.050 0.104 0.000 0.823 296 N CB 1.371 39.940 38.487 0.136 0.000 1.162 296 N HN 0.794 nan 8.380 nan 0.000 0.503 297 T N -2.817 111.782 114.554 0.074 0.000 2.868 297 T HA 0.159 4.510 4.350 0.001 0.000 0.292 297 T C 1.439 176.156 174.700 0.028 0.000 1.028 297 T CA -0.336 61.800 62.100 0.061 0.000 1.059 297 T CB 1.527 70.427 68.868 0.052 0.000 0.991 297 T HN 0.080 nan 8.240 nan 0.000 0.531 298 S N 0.893 116.604 115.700 0.018 0.000 2.447 298 S HA -0.103 4.367 4.470 0.001 0.000 0.233 298 S C 1.709 176.288 174.600 -0.034 0.000 1.006 298 S CA 1.019 59.205 58.200 -0.023 0.000 0.957 298 S CB -0.784 62.409 63.200 -0.011 0.000 0.773 298 S HN 0.864 nan 8.310 nan 0.000 0.507 299 N N 0.382 119.075 118.700 -0.010 0.000 2.362 299 N HA 0.065 4.805 4.740 0.001 0.000 0.204 299 N C -0.115 175.390 175.510 -0.009 0.000 1.166 299 N CA 0.007 53.051 53.050 -0.010 0.000 0.831 299 N CB 0.053 38.542 38.487 0.002 0.000 1.008 299 N HN 0.401 nan 8.380 nan 0.000 0.472 300 M N 1.404 120.995 119.600 -0.015 0.000 2.423 300 M HA 0.379 4.859 4.480 0.001 0.000 0.335 300 M C -2.289 173.992 176.300 -0.031 0.000 1.177 300 M CA -2.115 53.180 55.300 -0.009 0.000 1.038 300 M CB 1.670 34.276 32.600 0.009 0.000 1.641 300 M HN -0.143 nan 8.290 nan 0.000 0.455 301 P HA 0.017 nan 4.420 nan 0.000 0.267 301 P C 0.513 177.787 177.300 -0.043 0.000 1.205 301 P CA -0.119 62.963 63.100 -0.031 0.000 0.765 301 P CB 0.475 32.167 31.700 -0.013 0.000 0.828 302 V N 2.422 122.292 119.914 -0.073 0.000 2.944 302 V HA -0.252 3.868 4.120 0.001 0.000 0.265 302 V C 2.285 178.356 176.094 -0.039 0.000 1.125 302 V CA 2.397 64.637 62.300 -0.099 0.000 1.145 302 V CB -1.548 30.195 31.823 -0.133 0.000 0.725 302 V HN 0.688 nan 8.190 nan 0.000 0.510 303 A N -0.165 122.645 122.820 -0.016 0.000 1.943 303 A HA 0.286 4.607 4.320 0.001 0.000 0.213 303 A C 2.359 179.957 177.584 0.022 0.000 1.181 303 A CA 1.157 53.197 52.037 0.004 0.000 0.653 303 A CB -0.409 18.591 19.000 -0.001 0.000 0.833 303 A HN 0.511 nan 8.150 nan 0.000 0.451 304 A N 0.099 122.932 122.820 0.020 0.000 1.968 304 A HA -0.066 4.254 4.320 0.001 0.000 0.217 304 A C 2.201 179.817 177.584 0.052 0.000 1.169 304 A CA 1.170 53.228 52.037 0.035 0.000 0.638 304 A CB -0.374 18.644 19.000 0.030 0.000 0.812 304 A HN 0.503 nan 8.150 nan 0.000 0.446 305 R N -0.572 119.956 120.500 0.047 0.000 2.066 305 R HA -0.098 4.243 4.340 0.001 0.000 0.232 305 R C 2.205 178.575 176.300 0.117 0.000 1.131 305 R CA 1.169 57.317 56.100 0.081 0.000 0.955 305 R CB -0.338 29.997 30.300 0.058 0.000 0.851 305 R HN 0.567 nan 8.270 nan 0.000 0.432 306 E N 1.249 121.517 120.200 0.114 0.000 2.085 306 E HA -0.182 4.168 4.350 0.001 0.000 0.194 306 E C 1.613 178.325 176.600 0.188 0.000 0.994 306 E CA 1.670 58.158 56.400 0.148 0.000 0.801 306 E CB -0.001 29.772 29.700 0.121 0.000 0.743 306 E HN 0.321 nan 8.360 nan 0.000 0.453 307 A N 0.558 123.472 122.820 0.157 0.000 2.167 307 A HA -0.046 4.275 4.320 0.001 0.000 0.214 307 A C 2.245 179.949 177.584 0.200 0.000 1.151 307 A CA 1.238 53.403 52.037 0.213 0.000 0.735 307 A CB -0.386 18.673 19.000 0.097 0.000 0.802 307 A HN 0.394 nan 8.150 nan 0.000 0.467 308 S N 1.166 116.924 115.700 0.097 0.000 2.382 308 S HA -0.197 4.273 4.470 0.001 0.000 0.228 308 S C 1.897 176.482 174.600 -0.026 0.000 1.027 308 S CA 1.280 59.506 58.200 0.043 0.000 0.991 308 S CB -1.002 62.220 63.200 0.037 0.000 0.823 308 S HN 0.877 nan 8.310 nan 0.000 0.469 309 I N -2.120 118.334 120.570 -0.194 0.000 2.546 309 I HA -0.032 4.138 4.170 0.001 0.000 0.255 309 I C 2.035 177.953 176.117 -0.332 0.000 1.163 309 I CA 1.063 62.110 61.300 -0.422 0.000 1.457 309 I CB -0.592 36.806 38.000 -1.003 0.000 1.092 309 I HN 0.084 nan 8.210 nan 0.000 0.434 310 Y N 2.051 122.346 120.300 -0.009 0.000 2.286 310 Y HA -0.058 4.493 4.550 0.001 0.000 0.293 310 Y C 2.899 178.858 175.900 0.098 0.000 1.124 310 Y CA 1.673 59.824 58.100 0.085 0.000 1.178 310 Y CB -1.006 37.484 38.460 0.050 0.000 1.010 310 Y HN 0.100 nan 8.280 nan 0.000 0.536 311 T N -0.489 114.180 114.554 0.192 0.000 2.746 311 T HA -0.142 4.209 4.350 0.001 0.000 0.267 311 T C 2.288 177.053 174.700 0.108 0.000 1.039 311 T CA 1.440 63.611 62.100 0.118 0.000 1.142 311 T CB -0.910 67.992 68.868 0.057 0.000 0.866 311 T HN 0.575 nan 8.240 nan 0.000 0.444 312 G N 1.095 109.954 108.800 0.098 0.000 2.459 312 G HA2 -0.165 3.795 3.960 0.001 0.000 0.217 312 G HA3 -0.165 3.795 3.960 0.001 0.000 0.217 312 G C 1.556 176.540 174.900 0.140 0.000 1.183 312 G CA 0.529 45.696 45.100 0.112 0.000 0.776 312 G HN 0.496 nan 8.290 nan 0.000 0.552 313 I N 0.659 121.322 120.570 0.156 0.000 2.394 313 I HA -0.125 4.046 4.170 0.001 0.000 0.251 313 I C 2.821 179.023 176.117 0.142 0.000 1.136 313 I CA 1.387 62.774 61.300 0.144 0.000 1.425 313 I CB 0.001 38.087 38.000 0.143 0.000 1.079 313 I HN 0.134 nan 8.210 nan 0.000 0.425 314 T N 1.257 115.915 114.554 0.173 0.000 2.746 314 T HA -0.148 4.203 4.350 0.001 0.000 0.267 314 T C 1.827 176.614 174.700 0.145 0.000 1.039 314 T CA 1.637 63.834 62.100 0.162 0.000 1.142 314 T CB -0.244 68.755 68.868 0.220 0.000 0.866 314 T HN 0.315 nan 8.240 nan 0.000 0.444 315 I N 1.260 121.931 120.570 0.167 0.000 2.315 315 I HA -0.127 4.043 4.170 0.001 0.000 0.248 315 I C 2.934 179.260 176.117 0.349 0.000 1.117 315 I CA 0.872 62.315 61.300 0.238 0.000 1.404 315 I CB -0.552 37.597 38.000 0.248 0.000 1.071 315 I HN 0.190 nan 8.210 nan 0.000 0.419 316 A N 0.997 123.968 122.820 0.252 0.000 1.858 316 A HA -0.243 4.078 4.320 0.001 0.000 0.216 316 A C 2.205 179.897 177.584 0.180 0.000 1.190 316 A CA 1.830 53.998 52.037 0.218 0.000 0.617 316 A CB -0.705 18.367 19.000 0.120 0.000 0.827 316 A HN 0.424 nan 8.150 nan 0.000 0.443 317 E N -1.701 118.565 120.200 0.111 0.000 2.130 317 E HA -0.256 4.095 4.350 0.001 0.000 0.196 317 E C 1.845 178.462 176.600 0.029 0.000 0.998 317 E CA 1.597 58.023 56.400 0.042 0.000 0.806 317 E CB -0.353 29.352 29.700 0.008 0.000 0.738 317 E HN 0.790 nan 8.360 nan 0.000 0.459 318 Y N 0.230 120.482 120.300 -0.080 0.000 2.181 318 Y HA -0.243 4.308 4.550 0.001 0.000 0.288 318 Y C 1.742 177.517 175.900 -0.208 0.000 1.146 318 Y CA 1.531 59.518 58.100 -0.187 0.000 1.164 318 Y CB -0.307 38.014 38.460 -0.232 0.000 0.982 318 Y HN -0.052 nan 8.280 nan 0.000 0.515 319 F N 0.246 120.132 119.950 -0.107 0.000 2.206 319 F HA -0.070 4.458 4.527 0.001 0.000 0.298 319 F C 2.728 178.499 175.800 -0.049 0.000 1.090 319 F CA 1.643 59.569 58.000 -0.124 0.000 1.323 319 F CB -0.719 38.275 39.000 -0.010 0.000 1.028 319 F HN -0.064 nan 8.300 nan 0.000 0.492 320 R N 0.979 121.552 120.500 0.122 0.000 2.133 320 R HA -0.242 4.099 4.340 0.001 0.000 0.245 320 R C 1.597 177.841 176.300 -0.094 0.000 1.137 320 R CA 2.465 58.571 56.100 0.011 0.000 0.947 320 R CB -0.767 29.520 30.300 -0.020 0.000 0.865 320 R HN 0.164 nan 8.270 nan 0.000 0.437 321 D N 0.381 120.693 120.400 -0.146 0.000 2.271 321 D HA -0.185 4.455 4.640 0.001 0.000 0.207 321 D C 1.782 177.934 176.300 -0.247 0.000 0.983 321 D CA 1.492 55.376 54.000 -0.193 0.000 0.878 321 D CB -0.167 40.508 40.800 -0.209 0.000 0.920 321 D HN 0.483 nan 8.370 nan 0.000 0.479 322 M N -1.303 118.115 119.600 -0.304 0.000 2.595 322 M HA 0.157 4.638 4.480 0.001 0.000 0.248 322 M C 1.265 177.314 176.300 -0.418 0.000 1.119 322 M CA 0.816 55.897 55.300 -0.365 0.000 1.079 322 M CB 0.544 32.897 32.600 -0.413 0.000 1.472 322 M HN 0.087 nan 8.290 nan 0.000 0.501 323 G N -0.260 108.340 108.800 -0.333 0.000 2.148 323 G HA2 -0.210 3.751 3.960 0.001 0.000 0.203 323 G HA3 -0.210 3.751 3.960 0.001 0.000 0.203 323 G C -0.422 174.287 174.900 -0.319 0.000 0.993 323 G CA -0.679 44.227 45.100 -0.322 0.000 0.661 323 G HN 0.345 nan 8.290 nan 0.000 0.518 324 Y N 1.478 121.735 120.300 -0.071 0.000 2.335 324 Y HA 0.524 5.074 4.550 0.001 0.000 0.323 324 Y C 0.573 176.438 175.900 -0.059 0.000 1.224 324 Y CA -1.327 56.742 58.100 -0.052 0.000 1.241 324 Y CB 0.816 39.264 38.460 -0.020 0.000 1.235 324 Y HN 0.037 nan 8.280 nan 0.000 0.492 325 D N 1.830 122.317 120.400 0.146 0.000 2.277 325 D HA 0.320 4.961 4.640 0.001 0.000 0.249 325 D C -0.793 175.523 176.300 0.026 0.000 1.134 325 D CA 0.013 54.038 54.000 0.043 0.000 0.863 325 D CB 1.922 42.722 40.800 -0.000 0.000 1.143 325 D HN 0.332 nan 8.370 nan 0.000 0.458 326 V N 0.263 120.184 119.914 0.011 0.000 2.735 326 V HA 0.782 4.903 4.120 0.001 0.000 0.310 326 V C -1.322 174.772 176.094 -0.001 0.000 1.061 326 V CA -0.680 61.615 62.300 -0.008 0.000 0.913 326 V CB 1.864 33.699 31.823 0.020 0.000 1.005 326 V HN 0.575 nan 8.190 nan 0.000 0.428 327 A N 6.081 128.900 122.820 -0.001 0.000 2.303 327 A HA 0.822 5.143 4.320 0.001 0.000 0.320 327 A C -0.976 176.637 177.584 0.049 0.000 1.192 327 A CA -0.555 51.501 52.037 0.030 0.000 0.821 327 A CB 1.166 20.189 19.000 0.038 0.000 1.188 327 A HN 1.438 nan 8.150 nan 0.000 0.492 328 L N 3.537 124.798 121.223 0.063 0.000 2.287 328 L HA 0.684 5.025 4.340 0.001 0.000 0.287 328 L C -0.551 176.383 176.870 0.106 0.000 1.022 328 L CA -0.163 54.724 54.840 0.078 0.000 0.814 328 L CB 0.882 42.981 42.059 0.067 0.000 1.217 328 L HN 0.733 nan 8.230 nan 0.000 0.420 329 M N 5.674 125.330 119.600 0.094 0.000 2.125 329 M HA 0.620 5.101 4.480 0.001 0.000 0.321 329 M C -0.489 175.852 176.300 0.068 0.000 0.983 329 M CA -0.475 54.892 55.300 0.111 0.000 0.934 329 M CB 1.815 34.430 32.600 0.025 0.000 1.542 329 M HN 0.692 nan 8.290 nan 0.000 0.424 330 A N 2.593 125.535 122.820 0.204 0.000 2.291 330 A HA 0.554 4.875 4.320 0.001 0.000 0.311 330 A C -0.914 176.588 177.584 -0.136 0.000 1.224 330 A CA -0.652 51.393 52.037 0.012 0.000 0.821 330 A CB 0.700 19.683 19.000 -0.028 0.000 1.172 330 A HN 0.712 nan 8.150 nan 0.000 0.494 331 D N 0.847 121.067 120.400 -0.299 0.000 2.354 331 D HA 0.620 5.261 4.640 0.001 0.000 0.247 331 D C -0.133 175.891 176.300 -0.461 0.000 1.138 331 D CA 0.544 54.178 54.000 -0.610 0.000 0.958 331 D CB 1.412 42.040 40.800 -0.287 0.000 1.144 331 D HN 0.489 nan 8.370 nan 0.000 0.458 332 S N -0.241 115.159 115.700 -0.499 0.000 2.543 332 S HA 0.580 5.051 4.470 0.001 0.000 0.274 332 S C -0.783 173.547 174.600 -0.450 0.000 1.149 332 S CA -0.554 57.318 58.200 -0.548 0.000 0.866 332 S CB 1.073 63.940 63.200 -0.554 0.000 1.111 332 S HN 0.432 nan 8.310 nan 0.000 0.457 333 T N 1.832 116.034 114.554 -0.588 0.000 2.538 333 T HA 0.589 4.940 4.350 0.001 0.000 0.237 333 T C -0.674 173.925 174.700 -0.168 0.000 0.818 333 T CA -0.626 61.351 62.100 -0.205 0.000 1.193 333 T CB 0.614 69.571 68.868 0.148 0.000 1.497 333 T HN 0.567 nan 8.240 nan 0.000 0.503 334 S N 0.921 116.733 115.700 0.187 0.000 2.489 334 S HA 0.539 5.010 4.470 0.001 0.000 0.291 334 S C -0.014 174.813 174.600 0.379 0.000 1.151 334 S CA -0.720 57.584 58.200 0.174 0.000 1.082 334 S CB 0.771 64.030 63.200 0.099 0.000 1.019 334 S HN 0.625 nan 8.310 nan 0.000 0.492 335 R N 0.609 121.269 120.500 0.266 0.000 3.532 335 R HA -0.158 4.183 4.340 0.001 0.000 0.284 335 R C 0.538 177.029 176.300 0.318 0.000 1.140 335 R CA 0.348 56.587 56.100 0.231 0.000 0.768 335 R CB -1.701 28.673 30.300 0.124 0.000 1.252 335 R HN 0.853 nan 8.270 nan 0.000 0.454 336 W N 0.148 121.435 121.300 -0.022 0.000 2.317 336 W HA -0.129 4.532 4.660 0.001 0.000 0.318 336 W C 1.439 177.960 176.519 0.004 0.000 1.227 336 W CA 1.176 58.514 57.345 -0.012 0.000 1.269 336 W CB -0.017 29.430 29.460 -0.021 0.000 1.155 336 W HN 0.349 nan 8.180 nan 0.000 0.484 337 A N 1.203 124.173 122.820 0.249 0.000 3.016 337 A HA 0.114 4.434 4.320 0.001 0.000 0.303 337 A C 0.814 178.459 177.584 0.102 0.000 1.507 337 A CA -0.035 52.095 52.037 0.154 0.000 1.196 337 A CB -0.642 18.444 19.000 0.144 0.000 1.169 337 A HN 0.496 nan 8.150 nan 0.000 0.544 338 E N 1.060 121.305 120.200 0.075 0.000 2.490 338 E HA 0.244 4.595 4.350 0.001 0.000 0.209 338 E C 0.762 177.384 176.600 0.037 0.000 0.971 338 E CA 0.545 56.974 56.400 0.048 0.000 0.988 338 E CB 0.255 29.975 29.700 0.032 0.000 1.029 338 E HN 0.502 nan 8.360 nan 0.000 0.496 339 A N 2.451 125.294 122.820 0.037 0.000 3.074 339 A HA 0.190 4.511 4.320 0.001 0.000 0.251 339 A C 0.931 178.544 177.584 0.047 0.000 1.695 339 A CA -0.117 51.933 52.037 0.023 0.000 1.343 339 A CB -0.318 18.685 19.000 0.004 0.000 1.078 339 A HN 0.361 nan 8.150 nan 0.000 0.644 340 L N -0.255 121.001 121.223 0.055 0.000 2.590 340 L HA 0.354 4.695 4.340 0.001 0.000 0.181 340 L C 0.951 177.842 176.870 0.035 0.000 1.134 340 L CA 1.095 55.990 54.840 0.092 0.000 0.850 340 L CB -0.896 41.236 42.059 0.122 0.000 1.172 340 L HN 0.755 nan 8.230 nan 0.000 0.498 347 L N 3.232 124.477 121.223 0.037 0.000 3.271 347 L HA -0.147 4.193 4.340 0.001 0.000 0.625 347 L C -1.115 175.780 176.870 0.042 0.000 1.016 347 L CA 1.077 55.938 54.840 0.034 0.000 1.256 347 L CB -0.487 41.590 42.059 0.030 0.000 1.457 347 L HN 0.354 nan 8.230 nan 0.000 0.754 348 E N 2.656 122.874 120.200 0.029 0.000 2.373 348 E HA 0.214 4.565 4.350 0.001 0.000 0.251 348 E C 0.524 177.125 176.600 0.002 0.000 0.923 348 E CA -0.326 56.086 56.400 0.019 0.000 0.798 348 E CB 1.448 31.162 29.700 0.023 0.000 1.303 348 E HN 0.579 nan 8.360 nan 0.000 0.412 349 E N 2.630 122.828 120.200 -0.004 0.000 2.170 349 E HA 0.001 4.352 4.350 0.001 0.000 0.191 349 E C 0.981 177.574 176.600 -0.011 0.000 0.981 349 E CA 0.820 57.216 56.400 -0.007 0.000 0.830 349 E CB 0.390 30.085 29.700 -0.007 0.000 0.775 349 E HN 0.336 nan 8.360 nan 0.000 0.470 350 M N 0.526 120.115 119.600 -0.019 0.000 3.062 350 M HA 0.444 4.925 4.480 0.001 0.000 0.270 350 M C -2.849 173.438 176.300 -0.022 0.000 1.270 350 M CA -1.747 53.542 55.300 -0.019 0.000 0.702 350 M CB 0.157 32.744 32.600 -0.021 0.000 1.398 350 M HN -0.252 nan 8.290 nan 0.000 0.490 351 P HA 0.786 nan 4.420 nan 0.000 0.284 351 P C 0.138 177.431 177.300 -0.011 0.000 1.287 351 P CA 0.050 63.133 63.100 -0.028 0.000 0.824 351 P CB 1.857 33.536 31.700 -0.034 0.000 1.180 352 G N -0.015 108.777 108.800 -0.013 0.000 2.573 352 G HA2 0.110 4.070 3.960 0.001 0.000 0.178 352 G HA3 0.110 4.070 3.960 0.001 0.000 0.178 352 G C -0.205 174.688 174.900 -0.012 0.000 1.706 352 G CA -0.070 45.036 45.100 0.010 0.000 0.760 352 G HN 0.434 nan 8.290 nan 0.000 0.778 353 E N 1.199 121.391 120.200 -0.013 0.000 2.499 353 E HA 0.308 4.659 4.350 0.001 0.000 0.207 353 E C -0.729 175.806 176.600 -0.109 0.000 1.034 353 E CA -0.058 56.325 56.400 -0.027 0.000 1.098 353 E CB 0.527 30.236 29.700 0.015 0.000 1.148 353 E HN 0.704 nan 8.360 nan 0.000 0.447 354 E N -1.480 118.582 120.200 -0.230 0.000 3.711 354 E HA 0.273 4.623 4.350 0.001 0.000 0.267 354 E C -0.051 176.261 176.600 -0.481 0.000 1.198 354 E CA -0.703 55.385 56.400 -0.520 0.000 1.150 354 E CB 0.338 29.987 29.700 -0.085 0.000 1.297 354 E HN 0.068 nan 8.360 nan 0.000 0.399 355 G N 1.217 109.687 108.800 -0.551 0.000 2.469 355 G HA2 0.012 3.973 3.960 0.001 0.000 0.293 355 G HA3 0.012 3.973 3.960 0.001 0.000 0.293 355 G C -0.811 173.979 174.900 -0.182 0.000 0.982 355 G CA -0.127 44.833 45.100 -0.233 0.000 1.401 355 G HN 0.476 nan 8.290 nan 0.000 0.453 356 Y N 4.207 124.401 120.300 -0.176 0.000 2.845 356 Y HA 0.237 4.788 4.550 0.001 0.000 0.385 356 Y C -1.428 174.500 175.900 0.046 0.000 1.133 356 Y CA -1.870 56.201 58.100 -0.048 0.000 1.660 356 Y CB 1.000 39.423 38.460 -0.062 0.000 1.683 356 Y HN 0.498 nan 8.280 nan 0.000 0.503 357 P HA 0.099 nan 4.420 nan 0.000 0.200 357 P C -0.051 177.288 177.300 0.064 0.000 1.072 357 P CA 0.241 63.400 63.100 0.099 0.000 0.721 357 P CB 0.348 32.090 31.700 0.070 0.000 0.730 358 A N -1.406 121.438 122.820 0.040 0.000 3.202 358 A HA 0.146 4.467 4.320 0.001 0.000 0.258 358 A C 1.067 178.649 177.584 -0.002 0.000 1.572 358 A CA -0.363 51.676 52.037 0.004 0.000 1.241 358 A CB -1.979 17.022 19.000 0.002 0.000 1.127 358 A HN 0.371 nan 8.150 nan 0.000 0.648 359 Y N 0.561 120.754 120.300 -0.178 0.000 2.337 359 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 359 Y C 1.313 177.084 175.900 -0.214 0.000 1.123 359 Y CA 1.582 59.563 58.100 -0.198 0.000 1.201 359 Y CB -0.066 38.224 38.460 -0.282 0.000 1.011 359 Y HN 0.394 nan 8.280 nan 0.000 0.545 360 L N 1.006 122.040 121.223 -0.315 0.000 2.083 360 L HA -0.139 4.202 4.340 0.001 0.000 0.209 360 L C 2.825 179.583 176.870 -0.187 0.000 1.083 360 L CA 1.670 56.332 54.840 -0.297 0.000 0.752 360 L CB -1.424 40.530 42.059 -0.174 0.000 0.899 360 L HN 0.296 nan 8.230 nan 0.000 0.433 361 A N -0.030 122.717 122.820 -0.121 0.000 1.940 361 A HA -0.252 4.068 4.320 0.001 0.000 0.219 361 A C 2.582 180.126 177.584 -0.067 0.000 1.176 361 A CA 2.205 54.203 52.037 -0.066 0.000 0.631 361 A CB -0.868 18.106 19.000 -0.043 0.000 0.814 361 A HN 0.543 nan 8.150 nan 0.000 0.446 362 S N -0.945 114.679 115.700 -0.126 0.000 2.414 362 S HA -0.046 4.424 4.470 0.001 0.000 0.227 362 S C 1.800 176.320 174.600 -0.133 0.000 1.022 362 S CA 1.031 59.162 58.200 -0.115 0.000 0.958 362 S CB -0.148 62.979 63.200 -0.122 0.000 0.797 362 S HN 0.457 nan 8.310 nan 0.000 0.493 363 K N 0.706 120.960 120.400 -0.243 0.000 2.167 363 K HA 0.179 4.500 4.320 0.001 0.000 0.203 363 K C 1.972 178.596 176.600 0.040 0.000 1.052 363 K CA 0.538 56.724 56.287 -0.168 0.000 0.956 363 K CB -0.648 31.663 32.500 -0.315 0.000 0.735 363 K HN 0.375 nan 8.250 nan 0.000 0.451 364 L N 1.289 122.539 121.223 0.046 0.000 2.056 364 L HA -0.037 4.304 4.340 0.001 0.000 0.207 364 L C 2.210 179.255 176.870 0.292 0.000 1.078 364 L CA 1.604 56.546 54.840 0.170 0.000 0.749 364 L CB -0.736 41.409 42.059 0.143 0.000 0.901 364 L HN 0.105 nan 8.230 nan 0.000 0.433 365 A N -0.789 122.137 122.820 0.177 0.000 1.908 365 A HA -0.308 4.013 4.320 0.001 0.000 0.218 365 A C 2.316 179.999 177.584 0.165 0.000 1.181 365 A CA 2.001 54.135 52.037 0.163 0.000 0.627 365 A CB -0.774 18.267 19.000 0.067 0.000 0.818 365 A HN 0.597 nan 8.150 nan 0.000 0.445 366 E N -1.302 118.978 120.200 0.135 0.000 2.085 366 E HA -0.219 4.132 4.350 0.001 0.000 0.194 366 E C 1.745 178.450 176.600 0.175 0.000 0.994 366 E CA 1.493 57.973 56.400 0.134 0.000 0.801 366 E CB -0.286 29.481 29.700 0.111 0.000 0.743 366 E HN 0.642 nan 8.360 nan 0.000 0.453 367 F N 0.179 120.171 119.950 0.071 0.000 2.069 367 F HA -0.243 4.284 4.527 0.001 0.000 0.298 367 F C 1.734 177.481 175.800 -0.088 0.000 1.113 367 F CA 1.579 59.552 58.000 -0.046 0.000 1.214 367 F CB -0.638 38.202 39.000 -0.266 0.000 0.978 367 F HN 0.064 nan 8.300 nan 0.000 0.474 368 Y N 0.900 121.029 120.300 -0.285 0.000 2.352 368 Y HA -0.139 4.412 4.550 0.001 0.000 0.292 368 Y C 2.563 178.336 175.900 -0.213 0.000 1.136 368 Y CA 1.567 59.453 58.100 -0.356 0.000 1.227 368 Y CB -0.775 37.627 38.460 -0.096 0.000 0.991 368 Y HN 0.238 nan 8.280 nan 0.000 0.545 369 E N 1.170 121.393 120.200 0.038 0.000 2.333 369 E HA -0.184 4.166 4.350 0.001 0.000 0.198 369 E C 1.428 178.028 176.600 -0.001 0.000 1.007 369 E CA 0.766 57.187 56.400 0.036 0.000 0.845 369 E CB -0.057 29.684 29.700 0.068 0.000 0.766 369 E HN 0.452 nan 8.360 nan 0.000 0.507 370 R N 0.069 120.523 120.500 -0.076 0.000 2.299 370 R HA 0.194 4.535 4.340 0.001 0.000 0.197 370 R C 0.810 177.040 176.300 -0.117 0.000 0.971 370 R CA 0.337 56.400 56.100 -0.063 0.000 1.030 370 R CB 0.198 30.472 30.300 -0.042 0.000 0.932 370 R HN 0.014 nan 8.270 nan 0.000 0.477 371 A N 0.965 123.693 122.820 -0.153 0.000 2.425 371 A HA 0.556 4.876 4.320 0.001 0.000 0.249 371 A C 0.364 177.884 177.584 -0.107 0.000 1.084 371 A CA 0.528 52.493 52.037 -0.121 0.000 0.781 371 A CB 0.531 19.483 19.000 -0.079 0.000 1.019 371 A HN 0.340 nan 8.150 nan 0.000 0.490 372 G N 0.475 109.196 108.800 -0.133 0.000 2.340 372 G HA2 0.439 4.400 3.960 0.001 0.000 0.298 372 G HA3 0.439 4.400 3.960 0.001 0.000 0.298 372 G C -1.101 173.684 174.900 -0.192 0.000 1.498 372 G CA -0.975 44.027 45.100 -0.164 0.000 0.847 372 G HN 0.865 nan 8.290 nan 0.000 0.594 373 R N -0.334 120.057 120.500 -0.183 0.000 2.312 373 R HA 0.711 5.052 4.340 0.001 0.000 0.311 373 R C 0.014 176.183 176.300 -0.218 0.000 1.004 373 R CA -0.472 55.522 56.100 -0.176 0.000 0.902 373 R CB 1.386 31.601 30.300 -0.141 0.000 1.073 373 R HN 1.049 nan 8.270 nan 0.000 0.457 374 V N 1.160 120.932 119.914 -0.236 0.000 3.007 374 V HA 0.517 4.638 4.120 0.001 0.000 0.311 374 V C -0.560 175.415 176.094 -0.199 0.000 1.120 374 V CA -1.049 61.090 62.300 -0.268 0.000 0.980 374 V CB 2.024 33.567 31.823 -0.466 0.000 1.033 374 V HN 0.420 nan 8.190 nan 0.000 0.429 375 V N 3.588 123.404 119.914 -0.164 0.000 2.470 375 V HA 0.386 4.506 4.120 0.001 0.000 0.276 375 V C 1.162 177.176 176.094 -0.133 0.000 1.040 375 V CA 0.716 62.865 62.300 -0.252 0.000 1.008 375 V CB 0.746 32.425 31.823 -0.241 0.000 0.990 375 V HN 1.230 nan 8.190 nan 0.000 0.477 376 T N 3.752 118.203 114.554 -0.172 0.000 2.847 376 T HA 0.590 4.940 4.350 0.001 0.000 0.279 376 T C 0.055 174.713 174.700 -0.070 0.000 0.984 376 T CA -0.822 61.223 62.100 -0.092 0.000 0.988 376 T CB 0.729 69.517 68.868 -0.133 0.000 1.040 376 T HN 0.332 nan 8.240 nan 0.000 0.528 377 L N 1.486 122.683 121.223 -0.045 0.000 2.483 377 L HA 0.519 4.860 4.340 0.001 0.000 0.276 377 L C 1.212 178.045 176.870 -0.061 0.000 1.213 377 L CA 0.628 55.440 54.840 -0.047 0.000 0.843 377 L CB -0.333 41.697 42.059 -0.049 0.000 1.107 377 L HN 1.254 nan 8.230 nan 0.000 0.487 378 G N 0.599 109.373 108.800 -0.044 0.000 2.339 378 G HA2 0.005 3.965 3.960 0.001 0.000 0.381 378 G HA3 0.005 3.965 3.960 0.001 0.000 0.381 378 G C -0.004 174.883 174.900 -0.023 0.000 1.400 378 G CA -0.086 44.989 45.100 -0.041 0.000 1.002 378 G HN 0.669 nan 8.290 nan 0.000 0.633 379 S N -1.009 114.684 115.700 -0.013 0.000 2.503 379 S HA 0.196 4.667 4.470 0.001 0.000 0.215 379 S C 0.549 175.159 174.600 0.017 0.000 1.003 379 S CA 1.108 59.311 58.200 0.004 0.000 0.910 379 S CB -0.092 63.110 63.200 0.004 0.000 0.790 379 S HN 1.049 nan 8.310 nan 0.000 0.514 380 D N 0.846 121.250 120.400 0.007 0.000 2.304 380 D HA 0.068 4.709 4.640 0.001 0.000 0.247 380 D C -0.564 175.763 176.300 0.046 0.000 1.089 380 D CA -0.617 53.400 54.000 0.029 0.000 0.910 380 D CB 0.425 41.227 40.800 0.004 0.000 1.199 380 D HN 0.306 nan 8.370 nan 0.000 0.426 381 Y N 1.601 121.886 120.300 -0.026 0.000 2.569 381 Y HA 0.139 4.690 4.550 0.001 0.000 0.332 381 Y C 0.194 176.072 175.900 -0.037 0.000 1.120 381 Y CA 0.277 58.362 58.100 -0.025 0.000 1.416 381 Y CB 0.409 38.857 38.460 -0.019 0.000 1.210 381 Y HN 0.344 nan 8.280 nan 0.000 0.528 382 R N 5.002 125.240 120.500 -0.437 0.000 2.548 382 R HA 0.640 4.981 4.340 0.001 0.000 0.280 382 R C -2.252 173.812 176.300 -0.394 0.000 1.061 382 R CA -0.708 55.215 56.100 -0.294 0.000 0.915 382 R CB 1.577 31.759 30.300 -0.198 0.000 1.210 382 R HN 0.551 nan 8.270 nan 0.000 0.442 383 V N 2.461 122.209 119.914 -0.276 0.000 2.680 383 V HA 0.836 4.957 4.120 0.001 0.000 0.309 383 V C 0.299 176.293 176.094 -0.166 0.000 1.052 383 V CA -0.541 61.621 62.300 -0.230 0.000 0.908 383 V CB 1.861 33.590 31.823 -0.157 0.000 1.001 383 V HN 0.952 nan 8.190 nan 0.000 0.431 384 G N 1.918 110.626 108.800 -0.152 0.000 2.695 384 G HA2 0.816 4.777 3.960 0.001 0.000 0.290 384 G HA3 0.816 4.777 3.960 0.001 0.000 0.290 384 G C -1.017 173.817 174.900 -0.109 0.000 1.410 384 G CA -0.151 44.882 45.100 -0.112 0.000 0.844 384 G HN 1.040 nan 8.290 nan 0.000 0.478 385 S N -1.822 113.833 115.700 -0.074 0.000 2.579 385 S HA 0.758 5.228 4.470 0.001 0.000 0.272 385 S C -1.517 173.051 174.600 -0.054 0.000 1.141 385 S CA -0.781 57.365 58.200 -0.089 0.000 0.843 385 S CB 1.982 65.124 63.200 -0.097 0.000 1.122 385 S HN 0.998 nan 8.310 nan 0.000 0.468 386 V N 2.128 122.001 119.914 -0.068 0.000 2.409 386 V HA 0.573 4.694 4.120 0.001 0.000 0.290 386 V C -0.475 175.589 176.094 -0.049 0.000 1.017 386 V CA -0.481 61.794 62.300 -0.042 0.000 0.841 386 V CB 1.433 33.231 31.823 -0.041 0.000 1.003 386 V HN 0.982 nan 8.190 nan 0.000 0.426 387 S N 3.958 119.644 115.700 -0.023 0.000 2.489 387 S HA 0.681 5.152 4.470 0.001 0.000 0.291 387 S C -0.285 174.337 174.600 0.037 0.000 1.151 387 S CA -0.634 57.565 58.200 -0.001 0.000 1.082 387 S CB 1.904 65.109 63.200 0.008 0.000 1.019 387 S HN 0.431 nan 8.310 nan 0.000 0.492 388 V N 4.109 124.059 119.914 0.060 0.000 2.398 388 V HA 0.445 4.566 4.120 0.001 0.000 0.286 388 V C -0.435 175.771 176.094 0.186 0.000 1.026 388 V CA -0.543 61.818 62.300 0.103 0.000 0.868 388 V CB 0.988 32.838 31.823 0.047 0.000 0.982 388 V HN 0.790 nan 8.190 nan 0.000 0.443 389 I N 4.402 125.106 120.570 0.222 0.000 2.359 389 I HA 0.540 4.711 4.170 0.001 0.000 0.284 389 I C 0.771 177.107 176.117 0.365 0.000 1.018 389 I CA -0.160 61.313 61.300 0.288 0.000 1.173 389 I CB 1.549 39.748 38.000 0.332 0.000 1.326 389 I HN 0.702 nan 8.210 nan 0.000 0.462 390 G N 4.704 113.722 108.800 0.362 0.000 2.335 390 G HA2 0.642 4.602 3.960 0.001 0.000 0.316 390 G HA3 0.642 4.602 3.960 0.001 0.000 0.316 390 G C -0.067 174.960 174.900 0.211 0.000 1.129 390 G CA -0.448 44.842 45.100 0.316 0.000 0.899 390 G HN 0.728 nan 8.290 nan 0.000 0.448 391 A N 1.627 124.425 122.820 -0.037 0.000 2.462 391 A HA 0.536 4.856 4.320 0.001 0.000 0.243 391 A C -0.085 177.414 177.584 -0.141 0.000 1.076 391 A CA -0.066 51.819 52.037 -0.253 0.000 0.773 391 A CB 0.779 19.230 19.000 -0.914 0.000 1.010 391 A HN 0.937 nan 8.150 nan 0.000 0.493 392 V N 2.646 122.538 119.914 -0.036 0.000 2.447 392 V HA 0.395 4.516 4.120 0.001 0.000 0.292 392 V C -0.392 175.650 176.094 -0.086 0.000 1.021 392 V CA -0.319 61.954 62.300 -0.045 0.000 0.850 392 V CB 1.717 33.594 31.823 0.091 0.000 1.005 392 V HN 0.870 nan 8.190 nan 0.000 0.426 393 S N 6.864 122.428 115.700 -0.227 0.000 2.653 393 S HA 0.496 4.967 4.470 0.001 0.000 0.272 393 S C -2.761 171.645 174.600 -0.324 0.000 1.221 393 S CA -1.179 56.873 58.200 -0.248 0.000 1.149 393 S CB 1.438 64.534 63.200 -0.174 0.000 1.029 393 S HN 0.498 nan 8.310 nan 0.000 0.481 394 P HA 0.223 nan 4.420 nan 0.000 0.271 394 P C -1.869 175.299 177.300 -0.220 0.000 1.218 394 P CA -1.221 61.636 63.100 -0.405 0.000 0.780 394 P CB 0.115 31.432 31.700 -0.637 0.000 0.901 395 P HA -0.242 nan 4.420 nan 0.000 0.222 395 P C 1.186 178.467 177.300 -0.032 0.000 1.159 395 P CA 2.464 65.538 63.100 -0.043 0.000 0.920 395 P CB -0.317 31.369 31.700 -0.024 0.000 0.793 396 G N -3.723 105.049 108.800 -0.047 0.000 3.192 396 G HA2 0.369 4.330 3.960 0.001 0.000 0.239 396 G HA3 0.369 4.330 3.960 0.001 0.000 0.239 396 G C 0.812 175.711 174.900 -0.002 0.000 1.084 396 G CA 0.374 45.468 45.100 -0.011 0.000 0.784 396 G HN 0.469 nan 8.290 nan 0.000 0.540 397 G N 1.502 110.259 108.800 -0.071 0.000 2.198 397 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 397 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 397 G C 0.603 175.597 174.900 0.158 0.000 1.025 397 G CA 0.884 45.969 45.100 -0.024 0.000 0.769 397 G HN 0.777 nan 8.290 nan 0.000 0.507 398 D N -1.777 118.653 120.400 0.050 0.000 2.369 398 D HA 0.317 4.958 4.640 0.001 0.000 0.211 398 D C 1.245 177.681 176.300 0.227 0.000 1.077 398 D CA -0.341 53.755 54.000 0.161 0.000 0.842 398 D CB -0.301 40.543 40.800 0.072 0.000 0.947 398 D HN 0.475 nan 8.370 nan 0.000 0.509 399 F N -0.040 119.904 119.950 -0.010 0.000 3.105 399 F HA -0.301 4.226 4.527 0.001 0.000 0.280 399 F C 1.575 177.345 175.800 -0.050 0.000 0.894 399 F CA 0.870 58.852 58.000 -0.031 0.000 0.992 399 F CB -2.101 36.890 39.000 -0.015 0.000 1.047 399 F HN 0.288 nan 8.300 nan 0.000 0.607 400 S N -1.318 114.413 115.700 0.052 0.000 2.575 400 S HA 0.070 4.541 4.470 0.001 0.000 0.230 400 S C 0.957 175.546 174.600 -0.018 0.000 1.062 400 S CA 0.144 58.355 58.200 0.018 0.000 0.913 400 S CB 0.157 63.371 63.200 0.022 0.000 0.837 400 S HN 0.409 nan 8.310 nan 0.000 0.487 401 E N 2.359 122.535 120.200 -0.041 0.000 2.421 401 E HA 0.158 4.509 4.350 0.001 0.000 0.253 401 E C -1.741 174.824 176.600 -0.059 0.000 1.277 401 E CA -1.049 55.322 56.400 -0.048 0.000 0.968 401 E CB -0.511 29.153 29.700 -0.060 0.000 1.040 401 E HN 0.119 nan 8.360 nan 0.000 0.512 402 P HA -0.216 nan 4.420 nan 0.000 0.213 402 P C 1.868 179.130 177.300 -0.064 0.000 1.176 402 P CA 1.374 64.449 63.100 -0.042 0.000 0.919 402 P CB -0.285 31.403 31.700 -0.020 0.000 0.791 403 V N 0.232 120.096 119.914 -0.083 0.000 2.277 403 V HA -0.244 3.877 4.120 0.001 0.000 0.253 403 V C 2.768 178.794 176.094 -0.114 0.000 1.067 403 V CA 2.412 64.645 62.300 -0.111 0.000 1.047 403 V CB -1.586 30.137 31.823 -0.167 0.000 0.649 403 V HN 0.010 nan 8.190 nan 0.000 0.447 404 V N 0.383 120.217 119.914 -0.133 0.000 2.283 404 V HA -0.259 3.862 4.120 0.001 0.000 0.243 404 V C 2.701 178.727 176.094 -0.113 0.000 1.039 404 V CA 2.440 64.668 62.300 -0.120 0.000 1.016 404 V CB -0.360 31.408 31.823 -0.092 0.000 0.650 404 V HN 0.851 nan 8.190 nan 0.000 0.449 405 Q N -0.458 119.289 119.800 -0.090 0.000 2.135 405 Q HA -0.273 4.067 4.340 0.001 0.000 0.204 405 Q C 1.777 177.729 176.000 -0.080 0.000 0.981 405 Q CA 2.337 58.091 55.803 -0.083 0.000 0.856 405 Q CB -0.641 28.061 28.738 -0.059 0.000 0.902 405 Q HN 0.598 nan 8.270 nan 0.000 0.425 406 N N 0.289 118.949 118.700 -0.067 0.000 2.270 406 N HA -0.062 4.678 4.740 0.001 0.000 0.181 406 N C 1.585 177.060 175.510 -0.059 0.000 1.016 406 N CA 1.815 54.835 53.050 -0.051 0.000 0.870 406 N CB -0.410 38.058 38.487 -0.031 0.000 0.979 406 N HN 0.348 nan 8.380 nan 0.000 0.431 407 T N 1.265 115.772 114.554 -0.078 0.000 2.812 407 T HA 0.103 4.454 4.350 0.001 0.000 0.264 407 T C 1.854 176.432 174.700 -0.204 0.000 1.042 407 T CA 0.443 62.465 62.100 -0.129 0.000 1.140 407 T CB -0.095 68.722 68.868 -0.085 0.000 0.870 407 T HN 0.133 nan 8.240 nan 0.000 0.445 408 L N 0.618 121.735 121.223 -0.177 0.000 2.551 408 L HA 0.115 4.456 4.340 0.001 0.000 0.228 408 L C 2.577 179.372 176.870 -0.124 0.000 1.153 408 L CA 0.737 55.473 54.840 -0.173 0.000 0.851 408 L CB -0.364 41.561 42.059 -0.224 0.000 0.959 408 L HN 0.151 nan 8.230 nan 0.000 0.451 409 R N -0.699 119.728 120.500 -0.123 0.000 2.210 409 R HA -0.007 4.334 4.340 0.001 0.000 0.203 409 R C 1.810 178.047 176.300 -0.104 0.000 1.010 409 R CA 0.427 56.466 56.100 -0.101 0.000 1.008 409 R CB 0.420 30.673 30.300 -0.078 0.000 0.923 409 R HN 0.155 nan 8.270 nan 0.000 0.469 410 V N 0.344 120.170 119.914 -0.147 0.000 2.922 410 V HA 0.062 4.183 4.120 0.001 0.000 0.242 410 V C 0.842 176.806 176.094 -0.216 0.000 1.094 410 V CA 0.352 62.555 62.300 -0.162 0.000 1.106 410 V CB 0.667 32.384 31.823 -0.175 0.000 0.799 410 V HN 0.126 nan 8.190 nan 0.000 0.474 411 V N -0.739 118.992 119.914 -0.305 0.000 2.775 411 V HA 0.360 4.481 4.120 0.001 0.000 0.299 411 V C 1.073 177.087 176.094 -0.133 0.000 1.062 411 V CA -0.242 61.890 62.300 -0.280 0.000 1.063 411 V CB 0.848 32.462 31.823 -0.350 0.000 0.994 411 V HN 0.179 nan 8.190 nan 0.000 0.483 412 K N 2.220 122.523 120.400 -0.161 0.000 2.361 412 K HA 0.357 4.677 4.320 0.001 0.000 0.194 412 K C -0.107 176.358 176.600 -0.226 0.000 1.032 412 K CA 0.442 56.574 56.287 -0.259 0.000 1.048 412 K CB 0.799 32.881 32.500 -0.697 0.000 0.842 412 K HN 0.623 nan 8.250 nan 0.000 0.526 413 V N 1.634 121.379 119.914 -0.281 0.000 2.638 413 V HA 0.364 4.485 4.120 0.001 0.000 0.306 413 V C -1.352 174.311 176.094 -0.719 0.000 1.052 413 V CA -1.026 60.968 62.300 -0.509 0.000 0.885 413 V CB 1.936 33.464 31.823 -0.492 0.000 0.999 413 V HN -0.002 nan 8.190 nan 0.000 0.424 414 F N 4.863 124.065 119.950 -1.246 0.000 2.460 414 F HA 0.651 5.179 4.527 0.002 0.000 0.341 414 F C -1.076 174.282 175.800 -0.737 0.000 1.130 414 F CA -1.275 56.156 58.000 -0.949 0.000 0.962 414 F CB 1.415 39.894 39.000 -0.870 0.000 1.171 414 F HN 0.460 nan 8.300 nan 0.000 0.436 415 W N 6.550 127.372 121.300 -0.797 0.000 2.316 415 W HA 0.530 5.192 4.660 0.002 0.000 0.339 415 W C -0.182 175.694 176.519 -1.071 0.000 1.002 415 W CA -1.379 55.525 57.345 -0.735 0.000 1.465 415 W CB 0.795 30.072 29.460 -0.306 0.000 1.300 415 W HN 0.743 nan 8.180 nan 0.000 0.378 416 A N 4.666 126.937 122.820 -0.914 0.000 2.906 416 A HA 0.291 4.612 4.320 0.001 0.000 0.289 416 A C 0.028 177.399 177.584 -0.355 0.000 1.675 416 A CA -0.355 51.204 52.037 -0.797 0.000 1.372 416 A CB -0.485 18.254 19.000 -0.434 0.000 1.091 416 A HN 0.421 nan 8.150 nan 0.000 0.579 417 L N 2.014 123.090 121.223 -0.244 0.000 2.540 417 L HA 0.104 4.444 4.340 0.001 0.000 0.276 417 L C 0.443 177.253 176.870 -0.099 0.000 1.212 417 L CA 0.892 55.685 54.840 -0.077 0.000 0.893 417 L CB 0.178 42.252 42.059 0.025 0.000 1.138 417 L HN 0.618 nan 8.230 nan 0.000 0.491 418 D N 2.709 123.069 120.400 -0.067 0.000 2.476 418 D HA 0.316 4.957 4.640 0.001 0.000 0.251 418 D C 0.601 176.870 176.300 -0.053 0.000 1.291 418 D CA -0.150 53.787 54.000 -0.104 0.000 0.939 418 D CB 1.814 42.514 40.800 -0.167 0.000 1.221 418 D HN 0.568 nan 8.370 nan 0.000 0.567 419 A N 3.667 126.470 122.820 -0.029 0.000 1.986 419 A HA -0.232 4.089 4.320 0.001 0.000 0.220 419 A C 1.706 179.281 177.584 -0.014 0.000 1.171 419 A CA 1.925 53.968 52.037 0.010 0.000 0.640 419 A CB -0.203 18.813 19.000 0.027 0.000 0.811 419 A HN 0.626 nan 8.150 nan 0.000 0.451 420 D N -1.257 119.112 120.400 -0.052 0.000 2.183 420 D HA -0.076 4.565 4.640 0.001 0.000 0.203 420 D C 1.665 177.915 176.300 -0.083 0.000 0.969 420 D CA 0.622 54.584 54.000 -0.063 0.000 0.842 420 D CB -0.048 40.701 40.800 -0.084 0.000 0.957 420 D HN 0.217 nan 8.370 nan 0.000 0.484 421 L N 0.438 121.595 121.223 -0.111 0.000 2.072 421 L HA 0.119 4.460 4.340 0.001 0.000 0.205 421 L C 2.359 179.123 176.870 -0.178 0.000 1.079 421 L CA 1.499 56.263 54.840 -0.127 0.000 0.752 421 L CB -1.296 40.681 42.059 -0.137 0.000 0.906 421 L HN 0.062 nan 8.230 nan 0.000 0.436 422 A N -0.746 121.989 122.820 -0.141 0.000 1.908 422 A HA -0.251 4.069 4.320 0.001 0.000 0.218 422 A C 2.486 180.012 177.584 -0.097 0.000 1.181 422 A CA 1.811 53.753 52.037 -0.159 0.000 0.627 422 A CB -0.486 18.598 19.000 0.140 0.000 0.818 422 A HN 0.337 nan 8.150 nan 0.000 0.445 423 R N -0.318 120.167 120.500 -0.026 0.000 2.081 423 R HA -0.095 4.246 4.340 0.001 0.000 0.235 423 R C 1.811 178.103 176.300 -0.013 0.000 1.131 423 R CA 1.491 57.596 56.100 0.009 0.000 0.960 423 R CB -0.188 30.120 30.300 0.012 0.000 0.856 423 R HN 0.596 nan 8.270 nan 0.000 0.436 424 R N 0.966 121.437 120.500 -0.048 0.000 2.363 424 R HA 0.118 4.459 4.340 0.001 0.000 0.236 424 R C -0.281 175.974 176.300 -0.076 0.000 0.966 424 R CA 0.078 56.158 56.100 -0.033 0.000 1.100 424 R CB -0.167 30.129 30.300 -0.007 0.000 1.125 424 R HN 0.146 nan 8.270 nan 0.000 0.514 425 R N 0.993 121.369 120.500 -0.207 0.000 3.516 425 R HA -0.163 4.178 4.340 0.001 0.000 0.271 425 R C -0.373 175.655 176.300 -0.454 0.000 1.098 425 R CA 0.985 56.857 56.100 -0.381 0.000 0.732 425 R CB -2.344 28.006 30.300 0.083 0.000 1.152 425 R HN 0.503 nan 8.270 nan 0.000 0.455 426 H N 0.769 119.507 119.070 -0.553 0.000 2.846 426 H HA 0.297 4.854 4.556 0.001 0.000 0.278 426 H C -0.567 174.486 175.328 -0.459 0.000 1.117 426 H CA -0.026 55.840 56.048 -0.303 0.000 1.406 426 H CB -0.091 29.624 29.762 -0.078 0.000 1.445 426 H HN 0.095 nan 8.280 nan 0.000 0.469 427 F N 5.309 125.246 119.950 -0.021 0.000 2.523 427 F HA 0.317 4.845 4.527 0.001 0.000 0.329 427 F C -1.609 174.178 175.800 -0.021 0.000 1.061 427 F CA -2.363 55.673 58.000 0.061 0.000 0.967 427 F CB 1.200 40.259 39.000 0.099 0.000 1.218 427 F HN 0.483 nan 8.300 nan 0.000 0.480 428 P HA -0.226 nan 4.420 nan 0.000 0.259 428 P C -0.457 177.051 177.300 0.347 0.000 1.111 428 P CA 0.467 63.748 63.100 0.302 0.000 0.758 428 P CB -0.014 31.774 31.700 0.147 0.000 0.693 429 A N 4.671 127.691 122.820 0.333 0.000 2.916 429 A HA 0.181 4.502 4.320 0.001 0.000 0.254 429 A C 0.771 178.430 177.584 0.124 0.000 1.544 429 A CA -0.300 51.861 52.037 0.208 0.000 1.224 429 A CB -1.088 17.993 19.000 0.135 0.000 1.012 429 A HN 0.501 nan 8.150 nan 0.000 0.636 430 I N 1.250 121.925 120.570 0.175 0.000 2.312 430 I HA 0.061 4.232 4.170 0.001 0.000 0.291 430 I C 0.425 176.599 176.117 0.095 0.000 1.031 430 I CA -0.478 60.878 61.300 0.093 0.000 1.293 430 I CB 0.704 38.783 38.000 0.131 0.000 1.403 430 I HN 0.309 nan 8.210 nan 0.000 0.484 431 N N 6.755 125.380 118.700 -0.124 0.000 2.438 431 N HA -0.075 4.666 4.740 0.001 0.000 0.267 431 N C 0.452 175.844 175.510 -0.196 0.000 1.222 431 N CA -0.118 52.738 53.050 -0.323 0.000 0.930 431 N CB 0.636 38.900 38.487 -0.372 0.000 1.083 431 N HN 0.629 nan 8.380 nan 0.000 0.476 432 W N 4.308 125.591 121.300 -0.028 0.000 3.047 432 W HA 0.192 4.853 4.660 0.001 0.000 0.250 432 W C 0.434 177.029 176.519 0.127 0.000 1.314 432 W CA -0.384 57.052 57.345 0.152 0.000 1.540 432 W CB 0.115 29.594 29.460 0.031 0.000 1.127 432 W HN 0.298 nan 8.180 nan 0.000 0.679 433 L N 1.220 122.258 121.223 -0.309 0.000 2.408 433 L HA 0.135 4.476 4.340 0.001 0.000 0.215 433 L C 2.295 179.113 176.870 -0.086 0.000 1.081 433 L CA 1.901 56.641 54.840 -0.167 0.000 0.840 433 L CB -1.247 40.630 42.059 -0.303 0.000 1.002 433 L HN 0.303 nan 8.230 nan 0.000 0.468 434 T N -5.734 108.736 114.554 -0.141 0.000 3.023 434 T HA 0.204 4.554 4.350 0.001 0.000 0.253 434 T C 0.995 175.694 174.700 -0.002 0.000 1.038 434 T CA -0.101 61.970 62.100 -0.048 0.000 0.962 434 T CB 0.133 68.961 68.868 -0.066 0.000 1.018 434 T HN -0.009 nan 8.240 nan 0.000 0.521 435 S N 1.774 117.321 115.700 -0.255 0.000 2.632 435 S HA 0.644 5.115 4.470 0.001 0.000 0.267 435 S C -0.823 173.593 174.600 -0.307 0.000 1.276 435 S CA -0.698 57.149 58.200 -0.588 0.000 0.998 435 S CB 0.265 62.586 63.200 -1.465 0.000 0.953 435 S HN 0.716 nan 8.310 nan 0.000 0.547 436 Y N -1.711 118.466 120.300 -0.206 0.000 2.604 436 Y HA 0.714 5.266 4.550 0.003 0.000 0.331 436 Y C -0.836 175.201 175.900 0.228 0.000 1.158 436 Y CA -1.008 57.199 58.100 0.178 0.000 1.056 436 Y CB 0.933 39.451 38.460 0.097 0.000 1.330 436 Y HN 0.505 nan 8.280 nan 0.000 0.457 437 S N 2.181 118.182 115.700 0.501 0.000 2.538 437 S HA 0.564 5.034 4.470 0.001 0.000 0.288 437 S C -0.803 173.931 174.600 0.224 0.000 1.108 437 S CA -0.821 57.557 58.200 0.298 0.000 0.971 437 S CB 1.131 64.567 63.200 0.394 0.000 1.041 437 S HN 0.857 nan 8.310 nan 0.000 0.483 438 L N 4.037 125.247 121.223 -0.022 0.000 2.741 438 L HA 0.307 4.648 4.340 0.001 0.000 0.237 438 L C -0.087 176.720 176.870 -0.104 0.000 1.178 438 L CA 0.065 54.853 54.840 -0.086 0.000 0.973 438 L CB -0.183 41.771 42.059 -0.175 0.000 1.255 438 L HN 0.701 nan 8.230 nan 0.000 0.498 439 Y N -1.922 118.476 120.300 0.163 0.000 2.467 439 Y HA 0.113 4.664 4.550 0.002 0.000 0.250 439 Y C 1.963 177.973 175.900 0.183 0.000 1.155 439 Y CA -0.434 57.753 58.100 0.146 0.000 1.249 439 Y CB -0.249 38.290 38.460 0.131 0.000 1.146 439 Y HN -0.111 nan 8.280 nan 0.000 0.524 440 V N 0.053 120.166 119.914 0.332 0.000 2.287 440 V HA -0.290 3.831 4.120 0.001 0.000 0.248 440 V C 1.915 178.208 176.094 0.331 0.000 1.053 440 V CA 2.256 64.762 62.300 0.344 0.000 1.027 440 V CB -0.234 31.729 31.823 0.235 0.000 0.646 440 V HN 0.336 nan 8.190 nan 0.000 0.447 441 D N 0.064 120.610 120.400 0.243 0.000 2.178 441 D HA -0.083 4.557 4.640 0.001 0.000 0.202 441 D C 2.210 178.630 176.300 0.200 0.000 0.974 441 D CA 1.480 55.605 54.000 0.209 0.000 0.841 441 D CB -0.074 40.820 40.800 0.156 0.000 0.953 441 D HN 0.452 nan 8.370 nan 0.000 0.478 442 A N 0.795 123.745 122.820 0.216 0.000 1.933 442 A HA -0.127 4.194 4.320 0.001 0.000 0.218 442 A C 2.354 180.022 177.584 0.141 0.000 1.175 442 A CA 1.768 53.913 52.037 0.181 0.000 0.628 442 A CB -0.409 18.729 19.000 0.229 0.000 0.814 442 A HN 0.253 nan 8.150 nan 0.000 0.444 443 V N -1.612 118.401 119.914 0.165 0.000 3.590 443 V HA 0.006 4.127 4.120 0.001 0.000 0.265 443 V C 1.936 178.105 176.094 0.125 0.000 1.239 443 V CA 1.160 63.528 62.300 0.113 0.000 1.117 443 V CB -0.560 31.318 31.823 0.092 0.000 0.818 443 V HN 0.680 nan 8.190 nan 0.000 0.451 444 K N 1.291 121.769 120.400 0.130 0.000 2.063 444 K HA -0.293 4.028 4.320 0.001 0.000 0.208 444 K C 1.730 178.193 176.600 -0.228 0.000 1.048 444 K CA 2.438 58.720 56.287 -0.008 0.000 0.928 444 K CB -0.754 31.859 32.500 0.187 0.000 0.713 444 K HN 0.490 nan 8.250 nan 0.000 0.442 445 D N 0.058 120.469 120.400 0.018 0.000 2.178 445 D HA -0.179 4.462 4.640 0.001 0.000 0.201 445 D C 1.634 177.979 176.300 0.075 0.000 0.980 445 D CA 1.134 55.189 54.000 0.092 0.000 0.842 445 D CB -0.114 40.766 40.800 0.132 0.000 0.948 445 D HN 0.493 nan 8.370 nan 0.000 0.472 446 W N -0.388 120.838 121.300 -0.124 0.000 2.358 446 W HA -0.105 4.556 4.660 0.001 0.000 0.303 446 W C 1.438 177.771 176.519 -0.310 0.000 1.208 446 W CA 1.075 58.290 57.345 -0.218 0.000 1.274 446 W CB -0.462 28.821 29.460 -0.295 0.000 1.138 446 W HN 0.072 nan 8.180 nan 0.000 0.515 447 W N -0.603 120.607 121.300 -0.151 0.000 2.379 447 W HA -0.202 4.459 4.660 0.001 0.000 0.307 447 W C 2.715 179.133 176.519 -0.169 0.000 1.200 447 W CA 1.811 58.946 57.345 -0.350 0.000 1.297 447 W CB -1.069 27.876 29.460 -0.858 0.000 1.140 447 W HN -0.108 nan 8.180 nan 0.000 0.507 448 H N -0.088 119.081 119.070 0.166 0.000 2.353 448 H HA -0.120 4.437 4.556 0.001 0.000 0.300 448 H C 1.902 177.223 175.328 -0.013 0.000 1.090 448 H CA 1.761 57.879 56.048 0.118 0.000 1.327 448 H CB -0.728 29.118 29.762 0.139 0.000 1.383 448 H HN 0.209 nan 8.280 nan 0.000 0.508 449 K N 0.388 120.802 120.400 0.023 0.000 2.167 449 K HA -0.047 4.274 4.320 0.001 0.000 0.203 449 K C 1.154 177.615 176.600 -0.232 0.000 1.052 449 K CA 1.205 57.436 56.287 -0.093 0.000 0.956 449 K CB 0.261 32.695 32.500 -0.110 0.000 0.735 449 K HN 0.213 nan 8.250 nan 0.000 0.451 450 N N -0.584 117.847 118.700 -0.448 0.000 2.414 450 N HA 0.088 4.829 4.740 0.001 0.000 0.177 450 N C 1.012 176.262 175.510 -0.433 0.000 1.062 450 N CA 0.252 52.950 53.050 -0.585 0.000 0.890 450 N CB 0.592 38.370 38.487 -1.181 0.000 1.070 450 N HN 0.071 nan 8.380 nan 0.000 0.454 451 I N -1.066 119.312 120.570 -0.320 0.000 3.570 451 I HA 0.197 4.368 4.170 0.001 0.000 0.270 451 I C -0.268 175.885 176.117 0.060 0.000 1.162 451 I CA 0.764 61.992 61.300 -0.120 0.000 1.413 451 I CB -0.127 37.845 38.000 -0.047 0.000 1.437 451 I HN -0.067 nan 8.210 nan 0.000 0.457 452 D N 1.064 121.565 120.400 0.168 0.000 2.726 452 D HA 0.200 4.841 4.640 0.001 0.000 0.203 452 D C -2.452 174.017 176.300 0.280 0.000 1.297 452 D CA -1.114 53.009 54.000 0.204 0.000 0.863 452 D CB 2.768 43.721 40.800 0.256 0.000 1.669 452 D HN -0.189 nan 8.370 nan 0.000 0.561 453 P HA -0.000 nan 4.420 nan 0.000 0.228 453 P C 0.438 177.704 177.300 -0.057 0.000 1.151 453 P CA 0.796 63.928 63.100 0.054 0.000 0.770 453 P CB 0.446 32.136 31.700 -0.016 0.000 0.786 454 E N -2.819 117.437 120.200 0.093 0.000 2.548 454 E HA 0.024 4.374 4.350 0.001 0.000 0.206 454 E C 1.067 177.765 176.600 0.164 0.000 1.005 454 E CA -0.380 56.050 56.400 0.050 0.000 0.951 454 E CB -0.726 28.978 29.700 0.007 0.000 1.035 454 E HN 0.305 nan 8.360 nan 0.000 0.470 455 W N 2.845 124.260 121.300 0.191 0.000 2.301 455 W HA -0.342 4.319 4.660 0.001 0.000 0.325 455 W C 2.122 178.634 176.519 -0.012 0.000 1.250 455 W CA 2.768 60.153 57.345 0.067 0.000 1.261 455 W CB 0.027 29.535 29.460 0.081 0.000 1.157 455 W HN -0.002 nan 8.180 nan 0.000 0.473 456 K N 0.503 121.035 120.400 0.220 0.000 2.057 456 K HA -0.052 4.269 4.320 0.001 0.000 0.206 456 K C 2.095 178.577 176.600 -0.196 0.000 1.050 456 K CA 2.111 58.299 56.287 -0.164 0.000 0.935 456 K CB -1.070 31.620 32.500 0.317 0.000 0.715 456 K HN 0.134 nan 8.250 nan 0.000 0.439 457 A N 0.697 123.476 122.820 -0.069 0.000 1.902 457 A HA -0.154 4.167 4.320 0.001 0.000 0.217 457 A C 2.258 179.739 177.584 -0.170 0.000 1.181 457 A CA 1.974 53.952 52.037 -0.098 0.000 0.623 457 A CB -0.533 18.429 19.000 -0.063 0.000 0.818 457 A HN 0.396 nan 8.150 nan 0.000 0.443 458 M N -0.602 118.870 119.600 -0.214 0.000 2.086 458 M HA -0.196 4.285 4.480 0.001 0.000 0.261 458 M C 2.362 178.433 176.300 -0.382 0.000 1.067 458 M CA 2.146 57.285 55.300 -0.269 0.000 1.116 458 M CB -0.427 32.019 32.600 -0.258 0.000 1.348 458 M HN 0.613 nan 8.290 nan 0.000 0.407 459 R N 0.500 120.635 120.500 -0.607 0.000 2.105 459 R HA -0.125 4.216 4.340 0.001 0.000 0.239 459 R C 1.312 177.450 176.300 -0.270 0.000 1.135 459 R CA 1.973 57.694 56.100 -0.632 0.000 0.967 459 R CB -1.174 28.456 30.300 -1.116 0.000 0.861 459 R HN 0.247 nan 8.270 nan 0.000 0.442 460 D N 0.711 120.954 120.400 -0.263 0.000 2.117 460 D HA -0.144 4.497 4.640 0.001 0.000 0.197 460 D C 1.623 177.853 176.300 -0.116 0.000 0.987 460 D CA 1.452 55.369 54.000 -0.140 0.000 0.829 460 D CB -0.224 40.506 40.800 -0.117 0.000 0.961 460 D HN 0.419 nan 8.370 nan 0.000 0.460 461 K N 0.572 120.882 120.400 -0.150 0.000 2.026 461 K HA -0.109 4.212 4.320 0.001 0.000 0.208 461 K C 1.990 178.470 176.600 -0.199 0.000 1.048 461 K CA 1.379 57.564 56.287 -0.170 0.000 0.929 461 K CB -0.065 32.328 32.500 -0.177 0.000 0.713 461 K HN 0.038 nan 8.250 nan 0.000 0.439 462 A N 0.792 123.510 122.820 -0.169 0.000 1.902 462 A HA -0.182 4.139 4.320 0.001 0.000 0.217 462 A C 2.067 179.571 177.584 -0.132 0.000 1.181 462 A CA 1.702 53.653 52.037 -0.143 0.000 0.623 462 A CB -0.521 18.445 19.000 -0.056 0.000 0.818 462 A HN 0.455 nan 8.150 nan 0.000 0.443 463 M N 0.372 119.944 119.600 -0.047 0.000 2.117 463 M HA -0.007 4.474 4.480 0.001 0.000 0.262 463 M C 2.153 178.400 176.300 -0.089 0.000 1.065 463 M CA 1.635 56.867 55.300 -0.114 0.000 1.114 463 M CB -0.818 31.770 32.600 -0.021 0.000 1.361 463 M HN 0.372 nan 8.290 nan 0.000 0.408 464 A N -0.190 122.579 122.820 -0.086 0.000 1.940 464 A HA -0.159 4.161 4.320 0.001 0.000 0.219 464 A C 2.118 179.647 177.584 -0.093 0.000 1.176 464 A CA 1.821 53.812 52.037 -0.077 0.000 0.631 464 A CB -1.151 17.797 19.000 -0.086 0.000 0.814 464 A HN 0.544 nan 8.150 nan 0.000 0.446 465 L N -0.359 120.772 121.223 -0.154 0.000 2.093 465 L HA -0.043 4.298 4.340 0.001 0.000 0.208 465 L C 2.294 179.108 176.870 -0.094 0.000 1.085 465 L CA 1.466 56.210 54.840 -0.159 0.000 0.755 465 L CB -0.650 41.248 42.059 -0.268 0.000 0.904 465 L HN 0.417 nan 8.230 nan 0.000 0.435 466 L N -1.300 119.856 121.223 -0.111 0.000 2.046 466 L HA -0.252 4.089 4.340 0.001 0.000 0.208 466 L C 2.574 179.491 176.870 0.078 0.000 1.077 466 L CA 1.297 56.111 54.840 -0.044 0.000 0.747 466 L CB -0.449 41.526 42.059 -0.141 0.000 0.896 466 L HN 0.313 nan 8.230 nan 0.000 0.432 467 Q N -0.229 119.596 119.800 0.041 0.000 2.124 467 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 467 Q C 2.153 178.170 176.000 0.027 0.000 0.977 467 Q CA 1.552 57.380 55.803 0.042 0.000 0.850 467 Q CB 0.022 28.774 28.738 0.023 0.000 0.901 467 Q HN 0.137 nan 8.270 nan 0.000 0.429 468 K N 0.997 121.403 120.400 0.010 0.000 2.057 468 K HA -0.206 4.115 4.320 0.001 0.000 0.207 468 K C 1.745 178.362 176.600 0.029 0.000 1.049 468 K CA 1.695 57.991 56.287 0.014 0.000 0.931 468 K CB -0.132 32.372 32.500 0.007 0.000 0.714 468 K HN 0.255 nan 8.250 nan 0.000 0.440 469 E N -0.367 119.855 120.200 0.036 0.000 2.058 469 E HA -0.212 4.138 4.350 0.001 0.000 0.194 469 E C 1.885 178.523 176.600 0.062 0.000 0.997 469 E CA 1.549 57.980 56.400 0.053 0.000 0.801 469 E CB -0.320 29.416 29.700 0.061 0.000 0.746 469 E HN 0.326 nan 8.360 nan 0.000 0.450 470 S N 0.117 115.862 115.700 0.075 0.000 2.368 470 S HA -0.211 4.260 4.470 0.001 0.000 0.225 470 S C 1.738 176.352 174.600 0.023 0.000 1.030 470 S CA 1.674 59.906 58.200 0.053 0.000 0.999 470 S CB -0.275 62.954 63.200 0.048 0.000 0.844 470 S HN 0.370 nan 8.310 nan 0.000 0.459 471 E N 0.831 121.043 120.200 0.021 0.000 2.058 471 E HA -0.124 4.227 4.350 0.001 0.000 0.194 471 E C 2.189 178.798 176.600 0.015 0.000 0.997 471 E CA 1.523 57.930 56.400 0.012 0.000 0.801 471 E CB -0.366 29.341 29.700 0.012 0.000 0.746 471 E HN 0.471 nan 8.360 nan 0.000 0.450 472 L N 0.838 122.075 121.223 0.022 0.000 2.083 472 L HA -0.253 4.087 4.340 0.001 0.000 0.209 472 L C 2.536 179.420 176.870 0.022 0.000 1.083 472 L CA 1.313 56.167 54.840 0.023 0.000 0.752 472 L CB -0.297 41.780 42.059 0.031 0.000 0.899 472 L HN 0.190 nan 8.230 nan 0.000 0.433 473 Q N -0.856 118.959 119.800 0.025 0.000 2.172 473 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 473 Q C 2.133 178.139 176.000 0.011 0.000 0.964 473 Q CA 0.817 56.634 55.803 0.022 0.000 0.855 473 Q CB 0.036 28.791 28.738 0.029 0.000 0.918 473 Q HN 0.375 nan 8.270 nan 0.000 0.444 474 E N 0.954 121.158 120.200 0.006 0.000 2.031 474 E HA -0.172 4.178 4.350 0.001 0.000 0.193 474 E C 1.982 178.583 176.600 0.002 0.000 0.994 474 E CA 1.023 57.422 56.400 -0.001 0.000 0.800 474 E CB -0.128 29.569 29.700 -0.005 0.000 0.752 474 E HN 0.381 nan 8.360 nan 0.000 0.447 475 I N 0.532 121.105 120.570 0.005 0.000 2.264 475 I HA -0.255 3.916 4.170 0.001 0.000 0.248 475 I C 2.384 178.506 176.117 0.007 0.000 1.111 475 I CA 0.755 62.059 61.300 0.006 0.000 1.382 475 I CB -0.186 37.819 38.000 0.008 0.000 1.060 475 I HN -0.054 nan 8.210 nan 0.000 0.418 476 V N 0.429 120.349 119.914 0.010 0.000 3.041 476 V HA -0.133 3.988 4.120 0.001 0.000 0.260 476 V C 2.483 178.582 176.094 0.008 0.000 1.105 476 V CA 1.232 63.538 62.300 0.011 0.000 1.125 476 V CB -0.703 31.129 31.823 0.015 0.000 0.730 476 V HN 0.350 nan 8.190 nan 0.000 0.479 477 R N -0.297 120.206 120.500 0.006 0.000 2.115 477 R HA 0.007 4.347 4.340 0.001 0.000 0.226 477 R C 2.114 178.415 176.300 0.002 0.000 1.100 477 R CA 1.248 57.350 56.100 0.003 0.000 0.980 477 R CB -0.078 30.222 30.300 -0.001 0.000 0.875 477 R HN 0.458 nan 8.270 nan 0.000 0.445 478 I N -0.132 120.439 120.570 0.002 0.000 2.235 478 I HA -0.182 3.989 4.170 0.001 0.000 0.241 478 I C 2.066 178.185 176.117 0.003 0.000 1.085 478 I CA 0.965 62.266 61.300 0.002 0.000 1.378 478 I CB 0.006 38.007 38.000 0.001 0.000 1.076 478 I HN 0.006 nan 8.210 nan 0.000 0.415 479 V N -1.683 118.234 119.914 0.005 0.000 3.578 479 V HA 0.568 4.688 4.120 0.001 0.000 0.290 479 V C 0.863 176.961 176.094 0.007 0.000 1.376 479 V CA 0.099 62.402 62.300 0.005 0.000 1.083 479 V CB -0.817 31.009 31.823 0.005 0.000 0.911 479 V HN 0.523 nan 8.190 nan 0.000 0.433 480 G N 1.832 110.637 108.800 0.007 0.000 2.828 480 G HA2 -0.144 3.817 3.960 0.001 0.000 0.463 480 G HA3 -0.144 3.817 3.960 0.001 0.000 0.463 480 G C -1.402 173.504 174.900 0.011 0.000 1.394 480 G CA 0.005 45.111 45.100 0.009 0.000 0.862 480 G HN 0.412 nan 8.290 nan 0.000 0.540 481 P HA 0.202 nan 4.420 nan 0.000 0.261 481 P C 0.596 177.904 177.300 0.013 0.000 1.268 481 P CA 0.733 63.841 63.100 0.014 0.000 0.833 481 P CB 0.406 32.116 31.700 0.016 0.000 1.231 482 D N 0.993 121.400 120.400 0.011 0.000 2.224 482 D HA -0.029 4.612 4.640 0.001 0.000 0.205 482 D C 1.753 178.058 176.300 0.010 0.000 0.965 482 D CA 1.046 55.052 54.000 0.010 0.000 0.852 482 D CB -0.350 40.455 40.800 0.009 0.000 0.947 482 D HN 0.166 nan 8.370 nan 0.000 0.494 483 A N 0.161 122.987 122.820 0.009 0.000 2.307 483 A HA 0.099 4.420 4.320 0.001 0.000 0.218 483 A C 0.576 178.166 177.584 0.010 0.000 1.228 483 A CA -0.269 51.773 52.037 0.009 0.000 0.857 483 A CB -0.086 18.919 19.000 0.008 0.000 0.897 483 A HN 0.028 nan 8.150 nan 0.000 0.495 484 L N 1.526 122.756 121.223 0.012 0.000 2.513 484 L HA 0.240 4.581 4.340 0.001 0.000 0.272 484 L C -2.070 174.807 176.870 0.012 0.000 1.187 484 L CA -1.733 53.115 54.840 0.014 0.000 0.895 484 L CB -0.018 42.052 42.059 0.017 0.000 1.147 484 L HN 0.103 nan 8.230 nan 0.000 0.483 485 P HA 0.088 nan 4.420 nan 0.000 0.271 485 P C 0.690 177.995 177.300 0.009 0.000 1.233 485 P CA -0.404 62.701 63.100 0.008 0.000 0.789 485 P CB 0.638 32.342 31.700 0.007 0.000 0.951 486 E N 0.939 121.141 120.200 0.004 0.000 2.085 486 E HA -0.233 4.118 4.350 0.001 0.000 0.194 486 E C 1.890 178.494 176.600 0.006 0.000 0.994 486 E CA 1.219 57.620 56.400 0.002 0.000 0.801 486 E CB -0.159 29.535 29.700 -0.010 0.000 0.743 486 E HN 0.436 nan 8.360 nan 0.000 0.453 487 R N 1.111 121.614 120.500 0.004 0.000 2.091 487 R HA -0.188 4.153 4.340 0.001 0.000 0.238 487 R C 1.866 178.183 176.300 0.028 0.000 1.136 487 R CA 1.678 57.782 56.100 0.006 0.000 0.959 487 R CB 0.021 30.323 30.300 0.003 0.000 0.856 487 R HN -0.020 nan 8.270 nan 0.000 0.437 488 E N -0.140 120.078 120.200 0.029 0.000 2.158 488 E HA -0.054 4.297 4.350 0.001 0.000 0.191 488 E C 2.077 178.703 176.600 0.044 0.000 0.982 488 E CA 0.953 57.377 56.400 0.039 0.000 0.823 488 E CB 0.121 29.840 29.700 0.030 0.000 0.766 488 E HN 0.298 nan 8.360 nan 0.000 0.468 489 R N -0.047 120.475 120.500 0.036 0.000 2.096 489 R HA -0.049 4.292 4.340 0.001 0.000 0.235 489 R C 2.228 178.562 176.300 0.056 0.000 1.127 489 R CA 1.186 57.310 56.100 0.040 0.000 0.968 489 R CB -0.282 30.036 30.300 0.030 0.000 0.861 489 R HN 0.128 nan 8.270 nan 0.000 0.440 490 A N 1.102 123.955 122.820 0.056 0.000 1.930 490 A HA -0.122 4.199 4.320 0.001 0.000 0.217 490 A C 2.122 179.777 177.584 0.119 0.000 1.175 490 A CA 1.124 53.206 52.037 0.074 0.000 0.627 490 A CB -0.417 18.602 19.000 0.032 0.000 0.815 490 A HN 0.177 nan 8.150 nan 0.000 0.443 491 I N -0.308 120.336 120.570 0.123 0.000 2.226 491 I HA -0.263 3.907 4.170 0.001 0.000 0.245 491 I C 2.332 178.518 176.117 0.116 0.000 1.100 491 I CA 1.088 62.486 61.300 0.163 0.000 1.374 491 I CB -0.272 37.808 38.000 0.134 0.000 1.057 491 I HN 0.297 nan 8.210 nan 0.000 0.413 492 L N -0.074 121.200 121.223 0.084 0.000 2.093 492 L HA -0.212 4.129 4.340 0.001 0.000 0.208 492 L C 2.524 179.433 176.870 0.065 0.000 1.085 492 L CA 0.894 55.773 54.840 0.064 0.000 0.755 492 L CB -0.476 41.614 42.059 0.053 0.000 0.904 492 L HN 0.359 nan 8.230 nan 0.000 0.435 493 L N -0.165 121.108 121.223 0.083 0.000 1.994 493 L HA -0.183 4.158 4.340 0.001 0.000 0.208 493 L C 2.492 179.417 176.870 0.092 0.000 1.071 493 L CA 1.788 56.680 54.840 0.088 0.000 0.745 493 L CB -0.227 41.903 42.059 0.119 0.000 0.892 493 L HN 0.072 nan 8.230 nan 0.000 0.431 494 V N 0.443 120.448 119.914 0.151 0.000 2.427 494 V HA -0.193 3.928 4.120 0.001 0.000 0.248 494 V C 2.932 179.062 176.094 0.060 0.000 1.051 494 V CA 1.365 63.765 62.300 0.167 0.000 1.048 494 V CB -1.049 30.988 31.823 0.357 0.000 0.666 494 V HN 0.562 nan 8.190 nan 0.000 0.456 495 A N 0.361 123.203 122.820 0.036 0.000 1.902 495 A HA -0.246 4.075 4.320 0.001 0.000 0.217 495 A C 2.406 179.956 177.584 -0.058 0.000 1.181 495 A CA 2.000 54.015 52.037 -0.036 0.000 0.623 495 A CB -0.549 18.440 19.000 -0.018 0.000 0.818 495 A HN 0.498 nan 8.150 nan 0.000 0.443 496 R N -0.796 119.693 120.500 -0.017 0.000 2.091 496 R HA -0.123 4.218 4.340 0.001 0.000 0.238 496 R C 2.138 178.411 176.300 -0.045 0.000 1.136 496 R CA 1.970 58.057 56.100 -0.022 0.000 0.959 496 R CB -0.346 29.957 30.300 0.005 0.000 0.856 496 R HN 0.545 nan 8.270 nan 0.000 0.437 497 M N 0.353 119.924 119.600 -0.048 0.000 2.117 497 M HA -0.198 4.283 4.480 0.001 0.000 0.262 497 M C 2.307 178.566 176.300 -0.069 0.000 1.065 497 M CA 1.582 56.835 55.300 -0.078 0.000 1.114 497 M CB -0.273 32.251 32.600 -0.127 0.000 1.361 497 M HN 0.242 nan 8.290 nan 0.000 0.408 498 L N -0.349 120.830 121.223 -0.075 0.000 2.013 498 L HA -0.281 4.060 4.340 0.001 0.000 0.212 498 L C 2.697 179.512 176.870 -0.092 0.000 1.073 498 L CA 1.651 56.441 54.840 -0.084 0.000 0.753 498 L CB -0.467 41.499 42.059 -0.154 0.000 0.890 498 L HN 0.300 nan 8.230 nan 0.000 0.432 499 R N -0.356 120.042 120.500 -0.170 0.000 2.080 499 R HA -0.192 4.148 4.340 0.001 0.000 0.236 499 R C 2.161 178.393 176.300 -0.114 0.000 1.137 499 R CA 1.825 57.802 56.100 -0.205 0.000 0.943 499 R CB -0.214 29.959 30.300 -0.212 0.000 0.846 499 R HN 0.467 nan 8.270 nan 0.000 0.431 500 E N -0.271 119.880 120.200 -0.082 0.000 2.112 500 E HA -0.103 4.248 4.350 0.001 0.000 0.190 500 E C 0.996 177.546 176.600 -0.083 0.000 0.979 500 E CA 0.889 57.242 56.400 -0.078 0.000 0.814 500 E CB 0.186 29.860 29.700 -0.043 0.000 0.762 500 E HN 0.339 nan 8.360 nan 0.000 0.460 501 D N -1.213 119.150 120.400 -0.061 0.000 2.367 501 D HA -0.011 4.630 4.640 0.001 0.000 0.207 501 D C 0.827 177.106 176.300 -0.035 0.000 1.034 501 D CA 0.539 54.502 54.000 -0.061 0.000 0.861 501 D CB 0.314 41.085 40.800 -0.049 0.000 0.943 501 D HN 0.169 nan 8.370 nan 0.000 0.515 502 Y N -0.244 119.975 120.300 -0.135 0.000 2.921 502 Y HA 0.103 4.653 4.550 0.001 0.000 0.246 502 Y C 1.644 177.489 175.900 -0.092 0.000 1.030 502 Y CA -0.003 58.031 58.100 -0.109 0.000 1.338 502 Y CB -0.104 38.313 38.460 -0.073 0.000 1.493 502 Y HN -0.274 nan 8.280 nan 0.000 0.452 503 L N 1.322 122.585 121.223 0.067 0.000 2.017 503 L HA -0.119 4.221 4.340 0.001 0.000 0.208 503 L C 0.679 177.483 176.870 -0.110 0.000 1.073 503 L CA 1.521 56.373 54.840 0.020 0.000 0.745 503 L CB -1.008 41.048 42.059 -0.005 0.000 0.894 503 L HN 0.232 nan 8.230 nan 0.000 0.432 504 Q N 0.360 120.015 119.800 -0.242 0.000 2.337 504 Q HA 0.191 4.531 4.340 0.001 0.000 0.270 504 Q C -0.147 175.742 176.000 -0.186 0.000 1.002 504 Q CA 0.472 56.102 55.803 -0.289 0.000 0.888 504 Q CB 0.562 29.101 28.738 -0.332 0.000 1.222 504 Q HN 0.246 nan 8.270 nan 0.000 0.400 505 Q N 1.548 121.284 119.800 -0.107 0.000 2.345 505 Q HA 0.184 4.525 4.340 0.001 0.000 0.275 505 Q C -1.798 174.204 176.000 0.003 0.000 1.063 505 Q CA -0.648 55.084 55.803 -0.119 0.000 0.819 505 Q CB 1.774 30.419 28.738 -0.155 0.000 1.356 505 Q HN 0.453 nan 8.270 nan 0.000 0.418 506 D N 2.343 122.755 120.400 0.020 0.000 2.467 506 D HA 0.349 4.989 4.640 0.001 0.000 0.220 506 D C 0.270 176.646 176.300 0.125 0.000 1.103 506 D CA 0.050 54.154 54.000 0.173 0.000 0.886 506 D CB 1.401 42.402 40.800 0.336 0.000 1.025 506 D HN 0.677 nan 8.370 nan 0.000 0.514 507 A N 3.345 126.215 122.820 0.083 0.000 2.067 507 A HA -0.100 4.220 4.320 0.001 0.000 0.219 507 A C 1.382 178.846 177.584 -0.199 0.000 1.158 507 A CA 0.734 52.707 52.037 -0.106 0.000 0.661 507 A CB -0.462 18.380 19.000 -0.264 0.000 0.801 507 A HN 0.573 nan 8.150 nan 0.000 0.452 508 F N -0.307 119.661 119.950 0.030 0.000 2.765 508 F HA 0.189 4.717 4.527 0.001 0.000 0.302 508 F C 0.584 176.411 175.800 0.045 0.000 1.111 508 F CA -0.142 57.872 58.000 0.023 0.000 1.359 508 F CB 0.025 39.018 39.000 -0.011 0.000 1.097 508 F HN 0.182 nan 8.300 nan 0.000 0.577 509 D N 0.260 120.789 120.400 0.215 0.000 2.185 509 D HA 0.088 4.729 4.640 0.001 0.000 0.247 509 D C 1.208 177.592 176.300 0.140 0.000 1.027 509 D CA -0.328 53.785 54.000 0.189 0.000 0.861 509 D CB 1.071 42.055 40.800 0.306 0.000 1.202 509 D HN 0.303 nan 8.370 nan 0.000 0.453 510 E N 1.855 122.125 120.200 0.116 0.000 2.204 510 E HA -0.138 4.213 4.350 0.001 0.000 0.194 510 E C 1.064 177.718 176.600 0.090 0.000 0.989 510 E CA 0.815 57.275 56.400 0.099 0.000 0.824 510 E CB 0.042 29.789 29.700 0.077 0.000 0.756 510 E HN 0.305 nan 8.360 nan 0.000 0.477 511 V N 1.534 121.510 119.914 0.103 0.000 2.341 511 V HA -0.142 3.978 4.120 0.001 0.000 0.240 511 V C 1.848 177.943 176.094 0.002 0.000 1.035 511 V CA 1.848 64.189 62.300 0.068 0.000 1.033 511 V CB -0.373 31.512 31.823 0.103 0.000 0.678 511 V HN 0.203 nan 8.190 nan 0.000 0.464 512 D N -0.501 119.920 120.400 0.035 0.000 2.363 512 D HA -0.092 4.549 4.640 0.001 0.000 0.226 512 D C 2.036 178.255 176.300 -0.135 0.000 1.020 512 D CA 0.849 54.789 54.000 -0.099 0.000 0.892 512 D CB 0.077 40.771 40.800 -0.178 0.000 0.900 512 D HN 0.304 nan 8.370 nan 0.000 0.531 513 T N -1.216 113.281 114.554 -0.095 0.000 2.881 513 T HA -0.159 4.191 4.350 0.001 0.000 0.270 513 T C -0.095 174.321 174.700 -0.473 0.000 1.068 513 T CA 0.760 62.771 62.100 -0.149 0.000 1.131 513 T CB -0.140 68.749 68.868 0.035 0.000 0.871 513 T HN 0.189 nan 8.240 nan 0.000 0.479 514 Y N -0.123 119.737 120.300 -0.733 0.000 2.421 514 Y HA 0.509 5.060 4.550 0.001 0.000 0.339 514 Y C -1.248 174.357 175.900 -0.492 0.000 0.996 514 Y CA -1.950 55.587 58.100 -0.938 0.000 1.046 514 Y CB 1.522 39.016 38.460 -1.609 0.000 1.226 514 Y HN -0.032 nan 8.280 nan 0.000 0.445 515 C N 9.892 128.614 119.300 -0.963 0.000 2.335 515 C HA 0.596 5.056 4.460 0.001 0.000 0.318 515 C C -2.597 171.992 174.990 -0.668 0.000 1.150 515 C CA -2.482 56.169 59.018 -0.612 0.000 1.466 515 C CB -0.226 27.253 27.740 -0.436 0.000 2.024 515 C HN 0.684 nan 8.230 nan 0.000 0.429 516 P HA 0.142 nan 4.420 nan 0.000 0.267 516 P C -1.958 175.317 177.300 -0.043 0.000 1.200 516 P CA -0.645 62.363 63.100 -0.153 0.000 0.772 516 P CB 0.326 32.055 31.700 0.048 0.000 0.855 517 P HA -0.265 nan 4.420 nan 0.000 0.217 517 P C 1.435 178.878 177.300 0.238 0.000 1.158 517 P CA 1.647 64.883 63.100 0.226 0.000 0.887 517 P CB -0.114 31.583 31.700 -0.005 0.000 0.792 518 E N -0.313 119.955 120.200 0.114 0.000 2.110 518 E HA -0.239 4.111 4.350 0.001 0.000 0.193 518 E C 2.041 178.696 176.600 0.091 0.000 0.988 518 E CA 1.145 57.603 56.400 0.096 0.000 0.804 518 E CB -0.160 29.568 29.700 0.046 0.000 0.745 518 E HN 0.152 nan 8.360 nan 0.000 0.458 519 K N 0.202 120.636 120.400 0.056 0.000 2.103 519 K HA -0.142 4.179 4.320 0.001 0.000 0.204 519 K C 2.190 178.820 176.600 0.050 0.000 1.052 519 K CA 1.063 57.365 56.287 0.025 0.000 0.945 519 K CB 0.102 32.581 32.500 -0.034 0.000 0.722 519 K HN 0.117 nan 8.250 nan 0.000 0.443 520 Q N 0.294 120.141 119.800 0.079 0.000 2.020 520 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 520 Q C 2.186 178.325 176.000 0.230 0.000 0.982 520 Q CA 2.095 57.978 55.803 0.134 0.000 0.838 520 Q CB -0.207 28.624 28.738 0.155 0.000 0.899 520 Q HN 0.363 nan 8.270 nan 0.000 0.423 521 V N -2.108 117.940 119.914 0.222 0.000 2.515 521 V HA -0.161 3.960 4.120 0.001 0.000 0.250 521 V C 1.965 178.126 176.094 0.112 0.000 1.058 521 V CA 1.960 64.366 62.300 0.178 0.000 1.064 521 V CB -1.123 30.850 31.823 0.251 0.000 0.675 521 V HN 0.212 nan 8.190 nan 0.000 0.461 522 T N 0.744 115.363 114.554 0.107 0.000 2.737 522 T HA -0.072 4.279 4.350 0.001 0.000 0.265 522 T C 1.955 176.698 174.700 0.072 0.000 1.038 522 T CA 2.305 64.449 62.100 0.074 0.000 1.144 522 T CB -0.380 68.524 68.868 0.060 0.000 0.866 522 T HN 0.412 nan 8.240 nan 0.000 0.434 523 M N 0.192 119.851 119.600 0.100 0.000 2.149 523 M HA -0.088 4.393 4.480 0.001 0.000 0.261 523 M C 2.408 178.776 176.300 0.112 0.000 1.064 523 M CA 1.452 56.828 55.300 0.128 0.000 1.102 523 M CB -0.400 32.304 32.600 0.173 0.000 1.369 523 M HN 0.200 nan 8.290 nan 0.000 0.408 524 M N 0.202 119.838 119.600 0.061 0.000 2.132 524 M HA -0.128 4.353 4.480 0.001 0.000 0.263 524 M C 2.076 178.316 176.300 -0.101 0.000 1.065 524 M CA 1.814 57.001 55.300 -0.188 0.000 1.122 524 M CB -0.451 31.963 32.600 -0.309 0.000 1.365 524 M HN 0.062 nan 8.290 nan 0.000 0.411 525 R N -0.776 119.707 120.500 -0.028 0.000 2.091 525 R HA -0.119 4.222 4.340 0.001 0.000 0.238 525 R C 1.850 178.165 176.300 0.027 0.000 1.136 525 R CA 1.854 57.953 56.100 -0.002 0.000 0.959 525 R CB -0.481 29.831 30.300 0.020 0.000 0.856 525 R HN 0.345 nan 8.270 nan 0.000 0.437 526 V N 1.103 121.042 119.914 0.042 0.000 2.332 526 V HA -0.263 3.857 4.120 0.001 0.000 0.248 526 V C 2.293 178.446 176.094 0.098 0.000 1.055 526 V CA 1.800 64.143 62.300 0.071 0.000 1.038 526 V CB -0.348 31.512 31.823 0.062 0.000 0.651 526 V HN 0.341 nan 8.190 nan 0.000 0.450 527 L N -1.069 120.183 121.223 0.049 0.000 2.056 527 L HA -0.127 4.214 4.340 0.001 0.000 0.207 527 L C 2.312 179.252 176.870 0.116 0.000 1.078 527 L CA 1.383 56.256 54.840 0.054 0.000 0.749 527 L CB -0.373 41.665 42.059 -0.035 0.000 0.901 527 L HN 0.276 nan 8.230 nan 0.000 0.433 528 L N -0.583 120.668 121.223 0.046 0.000 2.156 528 L HA -0.164 4.177 4.340 0.001 0.000 0.208 528 L C 2.234 179.180 176.870 0.127 0.000 1.095 528 L CA 1.030 55.911 54.840 0.069 0.000 0.770 528 L CB -0.522 41.518 42.059 -0.031 0.000 0.914 528 L HN 0.353 nan 8.230 nan 0.000 0.439 529 N N 0.483 119.236 118.700 0.087 0.000 2.120 529 N HA -0.263 4.478 4.740 0.001 0.000 0.188 529 N C 1.791 177.325 175.510 0.041 0.000 1.024 529 N CA 1.290 54.371 53.050 0.051 0.000 0.852 529 N CB -0.214 38.298 38.487 0.041 0.000 1.003 529 N HN 0.204 nan 8.380 nan 0.000 0.424 530 F N -0.226 119.726 119.950 0.003 0.000 2.171 530 F HA -0.142 4.386 4.527 0.001 0.000 0.300 530 F C 2.075 177.864 175.800 -0.019 0.000 1.090 530 F CA 1.185 59.193 58.000 0.014 0.000 1.293 530 F CB -0.481 38.577 39.000 0.096 0.000 1.013 530 F HN 0.156 nan 8.300 nan 0.000 0.486 531 Y N 1.320 121.704 120.300 0.141 0.000 2.097 531 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 531 Y C 2.266 178.110 175.900 -0.093 0.000 1.152 531 Y CA 2.171 60.298 58.100 0.045 0.000 1.136 531 Y CB -0.849 37.629 38.460 0.030 0.000 0.975 531 Y HN 0.031 nan 8.280 nan 0.000 0.498 532 D N 0.327 120.644 120.400 -0.138 0.000 2.106 532 D HA -0.197 4.444 4.640 0.001 0.000 0.191 532 D C 2.008 178.063 176.300 -0.408 0.000 0.997 532 D CA 1.730 55.584 54.000 -0.243 0.000 0.834 532 D CB -0.258 40.488 40.800 -0.090 0.000 0.956 532 D HN 0.283 nan 8.370 nan 0.000 0.448 533 K N 0.371 120.443 120.400 -0.546 0.000 2.097 533 K HA -0.050 4.271 4.320 0.001 0.000 0.206 533 K C 2.210 178.211 176.600 -0.999 0.000 1.049 533 K CA 0.791 56.511 56.287 -0.945 0.000 0.933 533 K CB -1.053 30.444 32.500 -1.672 0.000 0.717 533 K HN 0.181 nan 8.250 nan 0.000 0.442 534 T N 1.709 115.796 114.554 -0.780 0.000 2.684 534 T HA -0.106 4.245 4.350 0.001 0.000 0.267 534 T C 1.831 176.373 174.700 -0.264 0.000 1.036 534 T CA 1.328 63.218 62.100 -0.350 0.000 1.148 534 T CB -0.044 68.707 68.868 -0.195 0.000 0.863 534 T HN 0.039 nan 8.240 nan 0.000 0.436 535 M N 1.271 120.625 119.600 -0.410 0.000 2.254 535 M HA 0.022 4.503 4.480 0.001 0.000 0.265 535 M C 2.285 178.464 176.300 -0.202 0.000 1.066 535 M CA 1.130 56.234 55.300 -0.327 0.000 1.123 535 M CB -1.111 31.203 32.600 -0.477 0.000 1.388 535 M HN 0.529 nan 8.290 nan 0.000 0.425 536 E N 0.196 120.273 120.200 -0.205 0.000 2.285 536 E HA -0.011 4.340 4.350 0.001 0.000 0.194 536 E C 1.859 178.436 176.600 -0.038 0.000 0.997 536 E CA 1.116 57.440 56.400 -0.126 0.000 0.845 536 E CB -0.090 29.535 29.700 -0.125 0.000 0.782 536 E HN 0.327 nan 8.360 nan 0.000 0.491 537 A N 1.497 124.361 122.820 0.073 0.000 1.874 537 A HA -0.031 4.289 4.320 0.001 0.000 0.214 537 A C 2.175 179.804 177.584 0.075 0.000 1.189 537 A CA 0.951 53.146 52.037 0.264 0.000 0.615 537 A CB -0.401 18.844 19.000 0.409 0.000 0.830 537 A HN 0.269 nan 8.150 nan 0.000 0.443 538 I N 1.322 121.897 120.570 0.007 0.000 2.113 538 I HA -0.285 3.886 4.170 0.001 0.000 0.242 538 I C 1.979 178.072 176.117 -0.039 0.000 1.064 538 I CA 1.453 62.735 61.300 -0.029 0.000 1.320 538 I CB -1.606 36.368 38.000 -0.044 0.000 1.028 538 I HN 0.422 nan 8.210 nan 0.000 0.406 539 N N 0.662 119.330 118.700 -0.054 0.000 2.635 539 N HA -0.127 4.614 4.740 0.001 0.000 0.191 539 N C 1.120 176.586 175.510 -0.073 0.000 1.155 539 N CA 0.556 53.566 53.050 -0.066 0.000 0.927 539 N CB 0.134 38.570 38.487 -0.085 0.000 0.976 539 N HN 0.424 nan 8.380 nan 0.000 0.448 540 R N -1.650 118.811 120.500 -0.064 0.000 2.566 540 R HA 0.156 4.496 4.340 0.001 0.000 0.388 540 R C 0.753 177.032 176.300 -0.036 0.000 0.989 540 R CA 0.401 56.453 56.100 -0.080 0.000 1.164 540 R CB 0.920 31.115 30.300 -0.175 0.000 1.459 540 R HN 0.091 nan 8.270 nan 0.000 0.553 541 G N 0.635 109.414 108.800 -0.036 0.000 2.175 541 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 541 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 541 G C 0.134 174.961 174.900 -0.122 0.000 0.982 541 G CA -0.018 45.056 45.100 -0.043 0.000 0.641 541 G HN 0.111 nan 8.290 nan 0.000 0.527 542 V N 3.738 123.571 119.914 -0.136 0.000 2.479 542 V HA 0.332 4.453 4.120 0.001 0.000 0.281 542 V C -0.990 174.931 176.094 -0.288 0.000 1.031 542 V CA -0.872 61.227 62.300 -0.335 0.000 1.038 542 V CB 0.929 32.679 31.823 -0.122 0.000 0.981 542 V HN 0.279 nan 8.190 nan 0.000 0.478 543 P HA 0.018 nan 4.420 nan 0.000 0.268 543 P C 0.716 177.940 177.300 -0.126 0.000 1.205 543 P CA -0.281 62.700 63.100 -0.199 0.000 0.771 543 P CB 1.023 32.621 31.700 -0.170 0.000 0.858 544 L N 3.041 124.229 121.223 -0.059 0.000 2.187 544 L HA -0.206 4.135 4.340 0.001 0.000 0.213 544 L C 1.915 178.780 176.870 -0.009 0.000 1.100 544 L CA 2.012 56.841 54.840 -0.018 0.000 0.765 544 L CB -0.968 41.095 42.059 0.006 0.000 0.904 544 L HN 0.223 nan 8.230 nan 0.000 0.437 545 E N -0.333 119.857 120.200 -0.017 0.000 2.118 545 E HA -0.247 4.104 4.350 0.001 0.000 0.195 545 E C 2.117 178.713 176.600 -0.007 0.000 0.992 545 E CA 1.314 57.713 56.400 -0.002 0.000 0.804 545 E CB -0.165 29.538 29.700 0.005 0.000 0.741 545 E HN 0.522 nan 8.360 nan 0.000 0.458 546 E N -0.061 120.118 120.200 -0.035 0.000 2.152 546 E HA -0.035 4.315 4.350 0.001 0.000 0.192 546 E C 1.682 178.231 176.600 -0.084 0.000 0.983 546 E CA 0.653 57.028 56.400 -0.042 0.000 0.818 546 E CB -0.008 29.650 29.700 -0.069 0.000 0.758 546 E HN 0.270 nan 8.360 nan 0.000 0.467 547 I N 0.011 120.532 120.570 -0.081 0.000 2.333 547 I HA -0.127 4.044 4.170 0.001 0.000 0.246 547 I C 2.234 178.392 176.117 0.069 0.000 1.106 547 I CA 0.888 62.142 61.300 -0.077 0.000 1.411 547 I CB -0.261 37.741 38.000 0.003 0.000 1.082 547 I HN 0.098 nan 8.210 nan 0.000 0.420 548 A N 1.439 124.301 122.820 0.071 0.000 2.076 548 A HA -0.217 4.103 4.320 0.001 0.000 0.220 548 A C 2.019 179.631 177.584 0.047 0.000 1.160 548 A CA 1.946 54.030 52.037 0.079 0.000 0.653 548 A CB -0.537 18.493 19.000 0.050 0.000 0.801 548 A HN 0.608 nan 8.150 nan 0.000 0.455 549 K N -1.316 119.096 120.400 0.021 0.000 2.478 549 K HA 0.385 4.706 4.320 0.001 0.000 0.205 549 K C -0.424 176.170 176.600 -0.011 0.000 1.033 549 K CA -0.630 55.660 56.287 0.006 0.000 1.091 549 K CB -0.068 32.434 32.500 0.003 0.000 0.844 549 K HN 0.117 nan 8.250 nan 0.000 0.507 550 L N 3.170 124.383 121.223 -0.017 0.000 2.559 550 L HA 0.086 4.426 4.340 0.001 0.000 0.274 550 L C -1.633 175.234 176.870 -0.005 0.000 1.205 550 L CA -1.568 53.241 54.840 -0.052 0.000 0.907 550 L CB 0.980 42.979 42.059 -0.100 0.000 1.153 550 L HN 0.044 nan 8.230 nan 0.000 0.490 551 P HA -0.169 nan 4.420 nan 0.000 0.216 551 P C 1.769 179.077 177.300 0.013 0.000 1.150 551 P CA 0.790 63.888 63.100 -0.004 0.000 0.837 551 P CB 0.189 31.883 31.700 -0.010 0.000 0.786 552 V N -0.021 119.914 119.914 0.036 0.000 2.568 552 V HA -0.286 3.835 4.120 0.001 0.000 0.253 552 V C 2.371 178.482 176.094 0.027 0.000 1.072 552 V CA 1.738 64.076 62.300 0.063 0.000 1.084 552 V CB -0.749 31.153 31.823 0.131 0.000 0.676 552 V HN 0.055 nan 8.190 nan 0.000 0.469 553 R N 0.171 120.671 120.500 -0.000 0.000 2.103 553 R HA -0.247 4.094 4.340 0.001 0.000 0.242 553 R C 2.179 178.421 176.300 -0.096 0.000 1.142 553 R CA 2.062 58.077 56.100 -0.141 0.000 0.960 553 R CB -0.301 29.925 30.300 -0.123 0.000 0.858 553 R HN 0.856 nan 8.270 nan 0.000 0.439 554 E N 0.612 120.788 120.200 -0.039 0.000 2.216 554 E HA -0.135 4.215 4.350 0.001 0.000 0.192 554 E C 1.302 177.899 176.600 -0.006 0.000 0.988 554 E CA 1.230 57.617 56.400 -0.021 0.000 0.834 554 E CB -0.103 29.593 29.700 -0.006 0.000 0.772 554 E HN 0.402 nan 8.360 nan 0.000 0.479 555 E N 0.833 121.031 120.200 -0.002 0.000 2.107 555 E HA -0.065 4.285 4.350 0.001 0.000 0.191 555 E C 2.147 178.748 176.600 0.001 0.000 0.982 555 E CA 1.159 57.566 56.400 0.012 0.000 0.809 555 E CB -0.224 29.489 29.700 0.021 0.000 0.756 555 E HN 0.369 nan 8.360 nan 0.000 0.459 556 I N 1.373 121.925 120.570 -0.030 0.000 2.208 556 I HA -0.185 3.986 4.170 0.001 0.000 0.245 556 I C 2.552 178.634 176.117 -0.059 0.000 1.097 556 I CA 1.276 62.541 61.300 -0.058 0.000 1.363 556 I CB -0.650 37.269 38.000 -0.134 0.000 1.051 556 I HN 0.160 nan 8.210 nan 0.000 0.413 557 G N 0.583 109.351 108.800 -0.054 0.000 2.498 557 G HA2 -0.177 3.783 3.960 0.001 0.000 0.219 557 G HA3 -0.177 3.783 3.960 0.001 0.000 0.219 557 G C 1.765 176.680 174.900 0.027 0.000 1.119 557 G CA 0.279 45.363 45.100 -0.026 0.000 0.766 557 G HN 0.371 nan 8.290 nan 0.000 0.552 558 R N -0.322 120.209 120.500 0.051 0.000 2.365 558 R HA 0.219 4.560 4.340 0.001 0.000 0.223 558 R C 2.473 178.816 176.300 0.072 0.000 0.899 558 R CA 0.299 56.493 56.100 0.155 0.000 1.059 558 R CB -0.122 30.277 30.300 0.165 0.000 1.086 558 R HN 0.554 nan 8.270 nan 0.000 0.522 559 M N 1.041 120.630 119.600 -0.019 0.000 2.279 559 M HA -0.142 4.339 4.480 0.001 0.000 0.264 559 M C 1.725 177.944 176.300 -0.135 0.000 1.062 559 M CA 1.807 57.082 55.300 -0.042 0.000 1.099 559 M CB -0.620 31.964 32.600 -0.028 0.000 1.394 559 M HN -0.108 nan 8.290 nan 0.000 0.426 560 K N 0.437 120.656 120.400 -0.300 0.000 2.281 560 K HA -0.109 4.212 4.320 0.001 0.000 0.203 560 K C 0.819 177.106 176.600 -0.522 0.000 1.046 560 K CA 1.566 57.563 56.287 -0.484 0.000 0.938 560 K CB -0.672 31.409 32.500 -0.699 0.000 0.737 560 K HN 0.405 nan 8.250 nan 0.000 0.458 561 F N 1.145 121.074 119.950 -0.035 0.000 2.749 561 F HA 0.237 4.765 4.527 0.001 0.000 0.300 561 F C 0.489 176.278 175.800 -0.018 0.000 1.103 561 F CA -0.535 57.450 58.000 -0.025 0.000 1.342 561 F CB 0.010 39.000 39.000 -0.017 0.000 1.098 561 F HN 0.015 nan 8.300 nan 0.000 0.586 562 E N 1.645 121.893 120.200 0.080 0.000 2.223 562 E HA 0.117 4.468 4.350 0.001 0.000 0.282 562 E C 1.309 177.924 176.600 0.025 0.000 1.046 562 E CA -0.179 56.254 56.400 0.054 0.000 0.857 562 E CB 0.599 30.320 29.700 0.035 0.000 1.055 562 E HN 0.421 nan 8.360 nan 0.000 0.409 563 R N 2.706 123.226 120.500 0.034 0.000 2.210 563 R HA 0.111 4.452 4.340 0.001 0.000 0.203 563 R C 0.047 176.359 176.300 0.020 0.000 1.010 563 R CA 0.109 56.223 56.100 0.023 0.000 1.008 563 R CB 0.093 30.412 30.300 0.032 0.000 0.923 563 R HN 0.295 nan 8.270 nan 0.000 0.469 564 D N 1.566 121.980 120.400 0.022 0.000 2.352 564 D HA 0.048 4.689 4.640 0.001 0.000 0.245 564 D C 1.071 177.382 176.300 0.018 0.000 1.224 564 D CA -0.174 53.838 54.000 0.021 0.000 0.879 564 D CB 1.722 42.535 40.800 0.022 0.000 1.057 564 D HN -0.089 nan 8.370 nan 0.000 0.491 565 V N 3.444 123.369 119.914 0.018 0.000 2.515 565 V HA -0.219 3.901 4.120 0.001 0.000 0.250 565 V C 2.496 178.603 176.094 0.022 0.000 1.058 565 V CA 1.891 64.203 62.300 0.019 0.000 1.064 565 V CB -0.639 31.197 31.823 0.021 0.000 0.675 565 V HN 0.675 nan 8.190 nan 0.000 0.461 566 S N 0.231 115.944 115.700 0.021 0.000 2.399 566 S HA -0.217 4.254 4.470 0.001 0.000 0.231 566 S C 1.909 176.522 174.600 0.023 0.000 1.022 566 S CA 1.291 59.504 58.200 0.021 0.000 0.983 566 S CB -0.379 62.832 63.200 0.018 0.000 0.803 566 S HN 0.640 nan 8.310 nan 0.000 0.480 567 K N 0.772 121.185 120.400 0.022 0.000 2.103 567 K HA 0.160 4.481 4.320 0.001 0.000 0.204 567 K C 2.052 178.668 176.600 0.026 0.000 1.052 567 K CA 1.292 57.593 56.287 0.024 0.000 0.945 567 K CB -0.366 32.148 32.500 0.024 0.000 0.722 567 K HN 0.444 nan 8.250 nan 0.000 0.443 568 I N 0.750 121.334 120.570 0.024 0.000 2.202 568 I HA -0.260 3.911 4.170 0.001 0.000 0.242 568 I C 2.648 178.784 176.117 0.032 0.000 1.091 568 I CA 1.100 62.415 61.300 0.025 0.000 1.368 568 I CB -0.244 37.766 38.000 0.018 0.000 1.058 568 I HN 0.121 nan 8.210 nan 0.000 0.410 569 R N 1.026 121.545 120.500 0.032 0.000 2.159 569 R HA -0.183 4.157 4.340 0.001 0.000 0.237 569 R C 2.449 178.770 176.300 0.036 0.000 1.131 569 R CA 1.755 57.876 56.100 0.035 0.000 0.982 569 R CB -0.151 30.167 30.300 0.031 0.000 0.868 569 R HN 0.488 nan 8.270 nan 0.000 0.453 570 S N 0.007 115.727 115.700 0.033 0.000 2.453 570 S HA -0.060 4.411 4.470 0.001 0.000 0.231 570 S C 1.911 176.537 174.600 0.042 0.000 1.005 570 S CA 0.594 58.814 58.200 0.034 0.000 0.949 570 S CB -0.265 62.952 63.200 0.029 0.000 0.774 570 S HN 0.357 nan 8.310 nan 0.000 0.510 571 L N 0.543 121.794 121.223 0.048 0.000 2.265 571 L HA -0.015 4.326 4.340 0.001 0.000 0.215 571 L C 2.348 179.268 176.870 0.083 0.000 1.117 571 L CA 0.856 55.735 54.840 0.064 0.000 0.782 571 L CB -0.715 41.382 42.059 0.063 0.000 0.914 571 L HN 0.339 nan 8.230 nan 0.000 0.441 572 I N -0.095 120.517 120.570 0.070 0.000 2.142 572 I HA -0.295 3.875 4.170 0.001 0.000 0.240 572 I C 2.146 178.302 176.117 0.064 0.000 1.078 572 I CA 1.390 62.731 61.300 0.070 0.000 1.343 572 I CB -0.351 37.679 38.000 0.050 0.000 1.046 572 I HN 0.244 nan 8.210 nan 0.000 0.405 573 D N 0.676 121.106 120.400 0.051 0.000 2.144 573 D HA -0.200 4.441 4.640 0.001 0.000 0.199 573 D C 2.067 178.399 176.300 0.052 0.000 0.984 573 D CA 1.159 55.186 54.000 0.045 0.000 0.834 573 D CB -0.196 40.625 40.800 0.034 0.000 0.955 573 D HN 0.272 nan 8.370 nan 0.000 0.465 574 K N 0.247 120.682 120.400 0.058 0.000 2.097 574 K HA -0.086 4.235 4.320 0.001 0.000 0.205 574 K C 1.870 178.522 176.600 0.086 0.000 1.050 574 K CA 1.166 57.489 56.287 0.059 0.000 0.938 574 K CB 0.094 32.626 32.500 0.054 0.000 0.718 574 K HN -0.040 nan 8.250 nan 0.000 0.442 575 T N 1.308 115.941 114.554 0.133 0.000 2.674 575 T HA -0.099 4.252 4.350 0.001 0.000 0.265 575 T C 1.489 176.315 174.700 0.209 0.000 1.039 575 T CA 1.465 63.700 62.100 0.224 0.000 1.150 575 T CB -0.371 68.666 68.868 0.283 0.000 0.864 575 T HN 0.291 nan 8.240 nan 0.000 0.427 576 N N 1.332 120.099 118.700 0.110 0.000 2.061 576 N HA -0.145 4.596 4.740 0.001 0.000 0.193 576 N C 1.979 177.525 175.510 0.059 0.000 1.030 576 N CA 1.810 54.898 53.050 0.063 0.000 0.856 576 N CB -0.479 38.030 38.487 0.036 0.000 1.023 576 N HN 0.673 nan 8.380 nan 0.000 0.424 577 E N 1.214 121.441 120.200 0.045 0.000 2.072 577 E HA -0.131 4.219 4.350 0.001 0.000 0.190 577 E C 1.726 178.315 176.600 -0.019 0.000 0.982 577 E CA 1.258 57.669 56.400 0.018 0.000 0.803 577 E CB -0.638 29.074 29.700 0.020 0.000 0.755 577 E HN 0.374 nan 8.360 nan 0.000 0.453 578 Q N -0.639 119.146 119.800 -0.026 0.000 2.135 578 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 578 Q C 1.982 177.833 176.000 -0.249 0.000 0.981 578 Q CA 1.651 57.386 55.803 -0.114 0.000 0.856 578 Q CB -0.331 28.337 28.738 -0.118 0.000 0.902 578 Q HN 0.353 nan 8.270 nan 0.000 0.425 579 F N 1.125 120.889 119.950 -0.309 0.000 2.186 579 F HA -0.162 4.366 4.527 0.001 0.000 0.299 579 F C 2.419 177.700 175.800 -0.865 0.000 1.090 579 F CA 0.892 58.514 58.000 -0.629 0.000 1.307 579 F CB 0.078 38.647 39.000 -0.718 0.000 1.019 579 F HN 0.010 nan 8.300 nan 0.000 0.489 580 E N 0.617 120.644 120.200 -0.289 0.000 2.070 580 E HA -0.227 4.124 4.350 0.001 0.000 0.197 580 E C 2.095 178.682 176.600 -0.020 0.000 1.004 580 E CA 1.418 57.777 56.400 -0.069 0.000 0.805 580 E CB -0.464 29.264 29.700 0.047 0.000 0.744 580 E HN 0.529 nan 8.360 nan 0.000 0.451 581 E N 0.135 120.297 120.200 -0.063 0.000 2.070 581 E HA -0.207 4.144 4.350 0.001 0.000 0.197 581 E C 2.154 178.750 176.600 -0.006 0.000 1.004 581 E CA 0.821 57.203 56.400 -0.031 0.000 0.805 581 E CB -0.157 29.512 29.700 -0.053 0.000 0.744 581 E HN 0.070 nan 8.360 nan 0.000 0.451 582 L N 0.141 121.317 121.223 -0.078 0.000 2.046 582 L HA -0.153 4.187 4.340 0.001 0.000 0.208 582 L C 2.093 179.103 176.870 0.232 0.000 1.077 582 L CA 1.601 56.459 54.840 0.029 0.000 0.747 582 L CB -0.659 41.306 42.059 -0.157 0.000 0.896 582 L HN 0.169 nan 8.230 nan 0.000 0.432 583 F N 0.056 120.070 119.950 0.107 0.000 2.171 583 F HA -0.284 4.244 4.527 0.001 0.000 0.300 583 F C 2.408 178.259 175.800 0.085 0.000 1.090 583 F CA 1.111 59.169 58.000 0.097 0.000 1.293 583 F CB -0.193 38.851 39.000 0.074 0.000 1.013 583 F HN 0.220 nan 8.300 nan 0.000 0.486 584 K N 1.169 121.717 120.400 0.246 0.000 2.166 584 K HA -0.101 4.220 4.320 0.001 0.000 0.201 584 K C 1.969 178.619 176.600 0.082 0.000 1.052 584 K CA 0.872 57.240 56.287 0.136 0.000 0.969 584 K CB -0.407 32.149 32.500 0.093 0.000 0.761 584 K HN 0.075 nan 8.250 nan 0.000 0.459 585 K N 0.483 120.923 120.400 0.066 0.000 2.044 585 K HA -0.190 4.130 4.320 0.001 0.000 0.210 585 K C 0.929 177.454 176.600 -0.125 0.000 1.049 585 K CA 1.588 57.851 56.287 -0.040 0.000 0.927 585 K CB -0.233 32.233 32.500 -0.056 0.000 0.713 585 K HN 0.275 nan 8.250 nan 0.000 0.443 586 Y N 0.519 120.851 120.300 0.053 0.000 2.470 586 Y HA 0.191 4.742 4.550 0.001 0.000 0.302 586 Y C 1.169 177.098 175.900 0.049 0.000 1.194 586 Y CA 0.428 58.558 58.100 0.051 0.000 1.271 586 Y CB 0.277 38.776 38.460 0.065 0.000 1.092 586 Y HN 0.412 nan 8.280 nan 0.000 0.513 587 G N 0.536 109.409 108.800 0.123 0.000 2.352 587 G HA2 -0.305 3.655 3.960 0.001 0.000 0.295 587 G HA3 -0.305 3.655 3.960 0.001 0.000 0.295 587 G C 0.622 175.576 174.900 0.091 0.000 0.991 587 G CA 0.327 45.477 45.100 0.085 0.000 0.796 587 G HN 0.632 nan 8.290 nan 0.000 0.511 588 A N 0.000 122.907 122.820 0.144 0.000 2.254 588 A HA 0.000 4.321 4.320 0.001 0.000 0.244 588 A CA 0.000 52.084 52.037 0.078 0.000 0.836 588 A CB 0.000 19.098 19.000 0.163 0.000 0.831 588 A HN 0.000 nan 8.150 nan 0.000 0.486