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 3n6z_1_A DATA FIRST_RESID 29 DATA SEQUENCE DSYTRVPXXX XXXXXXXXXX XGDGAGGLFE KGNGTDSKPY XIXNATQIRN DATA SEQUENCE XRSVLKSGXK VYFQLGADID XAGIDDWQSL NGSGDFPYEI DFDGDSHVIK DATA SEQUENCE NFKCSAGDYP SFFGVLCGDC RNVGFVNASV SSARQGIGII TGYLGLKDKG DATA SEQUENCE NGNKTGRIVN CYTTGEVIGS GAAGGIAGVL ANSYDGQESY IKNCYSNATV DATA SEQUENCE SDRAASGGKA GGIAGRKVGV GGFIENCYAY GAVSATKGGV GGILGQIDKS DATA SEQUENCE CDIAIKNSAA WSNLTGVDAS STVGRIVGVS ASLGSYENCY ACESIVLKVN DATA SEQUENCE EKTITASDES SATGTTFHGV AKSAEELGNI IVAWNPNLWK KGTNGYPIFQ DATA SEQUENCE WSE 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.320 176.300 0.033 0.000 2.045 29 D CA 0.000 54.014 54.000 0.023 0.000 0.868 29 D CB 0.000 40.813 40.800 0.022 0.000 0.688 30 S N 1.873 117.579 115.700 0.010 0.000 2.560 30 S HA 0.099 4.571 4.470 0.003 0.000 0.284 30 S C 1.025 175.656 174.600 0.051 0.000 1.327 30 S CA -0.155 58.045 58.200 -0.001 0.000 1.055 30 S CB 0.172 63.319 63.200 -0.088 0.000 0.868 30 S HN 0.462 nan 8.310 nan 0.000 0.506 31 Y N 2.811 123.080 120.300 -0.052 0.000 2.544 31 Y HA 0.250 4.802 4.550 0.003 0.000 0.286 31 Y C 0.933 176.809 175.900 -0.040 0.000 1.141 31 Y CA 0.270 58.344 58.100 -0.042 0.000 1.299 31 Y CB -1.038 37.396 38.460 -0.043 0.000 1.030 31 Y HN 0.566 nan 8.280 nan 0.000 0.543 32 T N -1.047 113.208 114.554 -0.499 0.000 2.910 32 T HA 0.301 4.652 4.350 0.003 0.000 0.279 32 T C 0.993 175.564 174.700 -0.215 0.000 0.989 32 T CA -0.628 61.207 62.100 -0.441 0.000 0.968 32 T CB 1.511 70.053 68.868 -0.543 0.000 1.135 32 T HN 0.476 nan 8.240 nan 0.000 0.562 33 R N -0.307 120.093 120.500 -0.166 0.000 2.307 33 R HA 0.288 4.630 4.340 0.003 0.000 0.199 33 R C -0.121 176.116 176.300 -0.106 0.000 1.000 33 R CA -0.021 56.015 56.100 -0.106 0.000 1.023 33 R CB -0.358 29.896 30.300 -0.077 0.000 0.908 33 R HN 0.330 nan 8.270 nan 0.000 0.473 34 V N 3.734 123.562 119.914 -0.144 0.000 2.384 34 V HA 0.340 4.462 4.120 0.003 0.000 0.287 34 V C -2.049 173.950 176.094 -0.159 0.000 1.020 34 V CA -2.549 59.669 62.300 -0.137 0.000 0.850 34 V CB 1.930 33.662 31.823 -0.153 0.000 0.987 34 V HN 0.138 nan 8.190 nan 0.000 0.436 51 D N -0.035 120.404 120.400 0.065 0.000 2.378 51 D HA 0.446 5.088 4.640 0.003 0.000 0.238 51 D C 1.523 177.907 176.300 0.141 0.000 1.180 51 D CA 1.669 55.719 54.000 0.083 0.000 0.895 51 D CB 0.878 41.712 40.800 0.055 0.000 1.192 51 D HN 1.714 nan 8.370 nan 0.000 0.438 52 G N 1.797 110.726 108.800 0.216 0.000 2.221 52 G HA2 -0.007 3.955 3.960 0.003 0.000 0.265 52 G HA3 -0.007 3.955 3.960 0.003 0.000 0.265 52 G C 0.704 175.838 174.900 0.391 0.000 1.041 52 G CA 0.719 46.038 45.100 0.365 0.000 0.807 52 G HN 1.645 nan 8.290 nan 0.000 0.502 53 A N -1.420 121.624 122.820 0.374 0.000 2.610 53 A HA 0.387 4.709 4.320 0.003 0.000 0.299 53 A C 2.507 180.176 177.584 0.141 0.000 1.487 53 A CA 1.511 53.707 52.037 0.265 0.000 0.743 53 A CB -1.365 17.777 19.000 0.238 0.000 1.070 53 A HN 2.845 nan 8.150 nan 0.000 0.439 54 G N -1.803 107.066 108.800 0.114 0.000 2.221 54 G HA2 0.286 4.248 3.960 0.003 0.000 0.265 54 G HA3 0.286 4.248 3.960 0.003 0.000 0.265 54 G C 1.158 176.081 174.900 0.038 0.000 1.041 54 G CA 0.949 46.087 45.100 0.064 0.000 0.807 54 G HN 3.058 nan 8.290 nan 0.000 0.502 55 G N -1.647 107.184 108.800 0.053 0.000 2.176 55 G HA2 -0.247 3.715 3.960 0.003 0.000 0.232 55 G HA3 -0.247 3.715 3.960 0.003 0.000 0.232 55 G C 1.229 176.090 174.900 -0.064 0.000 0.986 55 G CA 0.714 45.821 45.100 0.012 0.000 0.643 55 G HN 1.221 nan 8.290 nan 0.000 0.522 56 L N -1.255 119.904 121.223 -0.108 0.000 2.191 56 L HA 0.239 4.581 4.340 0.003 0.000 0.212 56 L C 1.145 177.561 176.870 -0.756 0.000 1.103 56 L CA 0.989 55.594 54.840 -0.392 0.000 0.769 56 L CB -0.227 41.589 42.059 -0.406 0.000 0.908 56 L HN 0.274 nan 8.230 nan 0.000 0.438 57 F N -2.187 117.764 119.950 0.002 0.000 2.640 57 F HA 0.233 4.762 4.527 0.003 0.000 0.324 57 F C 1.210 177.045 175.800 0.058 0.000 1.077 57 F CA -0.887 57.142 58.000 0.050 0.000 0.965 57 F CB 1.157 40.227 39.000 0.116 0.000 1.351 57 F HN -0.410 nan 8.300 nan 0.000 0.487 58 E N 0.811 121.159 120.200 0.247 0.000 2.110 58 E HA -0.097 4.255 4.350 0.003 0.000 0.193 58 E C -0.263 176.421 176.600 0.140 0.000 0.988 58 E CA 1.535 58.018 56.400 0.139 0.000 0.804 58 E CB 0.173 29.935 29.700 0.103 0.000 0.745 58 E HN 0.547 nan 8.360 nan 0.000 0.458 59 K N -3.711 116.802 120.400 0.188 0.000 2.680 59 K HA 0.561 4.883 4.320 0.003 0.000 0.295 59 K C -0.466 176.226 176.600 0.154 0.000 1.052 59 K CA -0.777 55.593 56.287 0.138 0.000 0.863 59 K CB 0.821 33.361 32.500 0.065 0.000 1.549 59 K HN 0.144 nan 8.250 nan 0.000 0.391 60 G N 0.604 109.438 108.800 0.057 0.000 2.663 60 G HA2 -0.087 3.875 3.960 0.003 0.000 0.686 60 G HA3 -0.087 3.875 3.960 0.003 0.000 0.686 60 G C -0.714 174.082 174.900 -0.174 0.000 1.288 60 G CA -0.043 45.002 45.100 -0.091 0.000 0.836 60 G HN 1.229 nan 8.290 nan 0.000 0.584 61 N N -0.634 117.756 118.700 -0.516 0.000 2.184 61 N HA 0.480 5.222 4.740 0.003 0.000 0.234 61 N C 1.419 176.257 175.510 -1.120 0.000 1.282 61 N CA 1.078 53.765 53.050 -0.605 0.000 0.877 61 N CB 0.665 39.010 38.487 -0.237 0.000 1.184 61 N HN 2.532 nan 8.380 nan 0.000 0.510 62 G N 0.084 107.881 108.800 -1.672 0.000 2.143 62 G HA2 -0.288 3.674 3.960 0.003 0.000 0.248 62 G HA3 -0.288 3.674 3.960 0.003 0.000 0.248 62 G C 0.101 174.721 174.900 -0.466 0.000 0.991 62 G CA 0.706 45.084 45.100 -1.203 0.000 0.689 62 G HN 0.883 nan 8.290 nan 0.000 0.522 63 T N -3.390 110.886 114.554 -0.463 0.000 2.948 63 T HA 0.616 4.967 4.350 0.003 0.000 0.285 63 T C 0.914 175.136 174.700 -0.797 0.000 1.019 63 T CA 0.456 62.275 62.100 -0.469 0.000 1.013 63 T CB 2.022 70.680 68.868 -0.350 0.000 1.117 63 T HN 0.011 nan 8.240 nan 0.000 0.533 64 D N 0.505 120.177 120.400 -1.214 0.000 2.123 64 D HA -0.171 4.471 4.640 0.003 0.000 0.196 64 D C 2.218 178.220 176.300 -0.496 0.000 0.992 64 D CA 2.118 55.427 54.000 -1.153 0.000 0.833 64 D CB -0.264 40.054 40.800 -0.803 0.000 0.954 64 D HN 0.611 nan 8.370 nan 0.000 0.455 65 S N -1.382 114.097 115.700 -0.369 0.000 2.461 65 S HA 0.011 4.483 4.470 0.003 0.000 0.228 65 S C 0.813 175.289 174.600 -0.207 0.000 1.005 65 S CA 0.199 58.261 58.200 -0.230 0.000 0.942 65 S CB -0.014 63.080 63.200 -0.177 0.000 0.776 65 S HN 0.179 nan 8.310 nan 0.000 0.514 66 K N 2.507 122.752 120.400 -0.259 0.000 2.954 66 K HA 0.360 4.682 4.320 0.003 0.000 0.171 66 K C -3.087 173.326 176.600 -0.312 0.000 1.079 66 K CA -1.948 54.200 56.287 -0.232 0.000 0.908 66 K CB 1.585 33.960 32.500 -0.207 0.000 1.142 66 K HN 0.282 nan 8.250 nan 0.000 0.613 67 P HA -0.056 nan 4.420 nan 0.000 0.269 67 P C -0.320 176.820 177.300 -0.266 0.000 1.209 67 P CA 0.001 62.945 63.100 -0.259 0.000 0.776 67 P CB 0.506 32.143 31.700 -0.105 0.000 0.876 73 A N -0.740 122.080 122.820 0.001 0.000 2.066 73 A HA 0.040 4.362 4.320 0.003 0.000 0.218 73 A C 1.553 179.147 177.584 0.017 0.000 1.157 73 A CA 1.931 53.980 52.037 0.022 0.000 0.670 73 A CB -1.189 17.824 19.000 0.021 0.000 0.804 73 A HN 0.725 nan 8.150 nan 0.000 0.453 74 T N 0.153 114.689 114.554 -0.029 0.000 2.777 74 T HA -0.158 4.194 4.350 0.003 0.000 0.266 74 T C 2.023 176.646 174.700 -0.127 0.000 1.040 74 T CA 1.674 63.722 62.100 -0.086 0.000 1.141 74 T CB -0.223 68.581 68.868 -0.107 0.000 0.868 74 T HN 0.631 nan 8.240 nan 0.000 0.444 75 Q N 0.216 119.950 119.800 -0.110 0.000 2.084 75 Q HA 0.046 4.388 4.340 0.003 0.000 0.202 75 Q C 2.329 178.327 176.000 -0.003 0.000 0.978 75 Q CA 1.045 56.740 55.803 -0.179 0.000 0.844 75 Q CB -0.313 28.374 28.738 -0.085 0.000 0.898 75 Q HN 0.462 nan 8.270 nan 0.000 0.426 76 I N 0.646 121.292 120.570 0.127 0.000 2.361 76 I HA -0.271 3.901 4.170 0.003 0.000 0.251 76 I C 1.826 178.134 176.117 0.319 0.000 1.133 76 I CA 1.025 62.482 61.300 0.261 0.000 1.413 76 I CB 0.099 38.235 38.000 0.228 0.000 1.073 76 I HN 0.113 nan 8.210 nan 0.000 0.424 77 R N 0.502 121.132 120.500 0.217 0.000 2.280 77 R HA -0.014 4.328 4.340 0.003 0.000 0.207 77 R C 0.528 176.884 176.300 0.093 0.000 1.043 77 R CA 0.128 56.358 56.100 0.216 0.000 1.006 77 R CB -0.243 30.117 30.300 0.100 0.000 0.885 77 R HN 0.382 nan 8.270 nan 0.000 0.467 81 S N 1.155 116.867 115.700 0.021 0.000 2.522 81 S HA 0.015 4.487 4.470 0.003 0.000 0.227 81 S C 1.558 176.182 174.600 0.039 0.000 0.986 81 S CA 0.643 58.861 58.200 0.030 0.000 0.929 81 S CB 0.487 63.748 63.200 0.102 0.000 0.769 81 S HN 0.467 nan 8.310 nan 0.000 0.529 82 V N -1.525 118.439 119.914 0.082 0.000 3.380 82 V HA 0.501 4.623 4.120 0.003 0.000 0.307 82 V C 0.282 176.443 176.094 0.112 0.000 1.434 82 V CA -0.677 61.682 62.300 0.098 0.000 1.075 82 V CB -0.741 31.082 31.823 0.000 0.000 0.954 82 V HN 0.341 nan 8.190 nan 0.000 0.444 83 L N 1.721 122.934 121.223 -0.016 0.000 2.483 83 L HA 0.343 4.684 4.340 0.003 0.000 0.275 83 L C 0.283 177.085 176.870 -0.115 0.000 1.220 83 L CA 0.664 55.395 54.840 -0.181 0.000 0.833 83 L CB 0.321 41.906 42.059 -0.789 0.000 1.102 83 L HN 0.248 nan 8.230 nan 0.000 0.490 84 K N 1.492 121.957 120.400 0.109 0.000 2.471 84 K HA 0.263 4.585 4.320 0.003 0.000 0.252 84 K C -0.783 176.053 176.600 0.394 0.000 0.938 84 K CA -0.503 55.927 56.287 0.237 0.000 0.796 84 K CB 2.062 34.654 32.500 0.152 0.000 1.161 84 K HN 0.512 nan 8.250 nan 0.000 0.425 85 S N 1.947 117.869 115.700 0.370 0.000 2.549 85 S HA 0.429 4.901 4.470 0.003 0.000 0.286 85 S C 0.468 175.128 174.600 0.100 0.000 1.314 85 S CA 1.214 59.512 58.200 0.163 0.000 1.062 85 S CB -0.031 63.197 63.200 0.046 0.000 0.865 85 S HN 0.859 nan 8.310 nan 0.000 0.498 89 V N 4.102 124.027 119.914 0.018 0.000 2.513 89 V HA 0.498 4.620 4.120 0.003 0.000 0.299 89 V C -1.113 174.874 176.094 -0.179 0.000 1.035 89 V CA -0.663 61.623 62.300 -0.023 0.000 0.889 89 V CB 1.291 33.116 31.823 0.003 0.000 0.988 89 V HN 0.597 nan 8.190 nan 0.000 0.440 90 Y N 3.999 124.073 120.300 -0.377 0.000 2.341 90 Y HA 0.726 5.278 4.550 0.003 0.000 0.337 90 Y C -0.340 175.240 175.900 -0.533 0.000 1.014 90 Y CA -0.780 57.148 58.100 -0.287 0.000 1.111 90 Y CB 1.408 39.727 38.460 -0.236 0.000 1.194 90 Y HN 0.486 nan 8.280 nan 0.000 0.462 91 F N 1.132 121.138 119.950 0.093 0.000 2.588 91 F HA 0.584 5.112 4.527 0.003 0.000 0.314 91 F C -0.429 175.242 175.800 -0.213 0.000 1.069 91 F CA -1.006 56.991 58.000 -0.005 0.000 0.931 91 F CB 2.344 41.426 39.000 0.137 0.000 1.260 91 F HN 0.284 nan 8.300 nan 0.000 0.465 92 Q N 2.154 121.927 119.800 -0.044 0.000 2.315 92 Q HA 0.572 4.913 4.340 0.003 0.000 0.273 92 Q C -1.866 174.037 176.000 -0.162 0.000 1.053 92 Q CA -0.723 54.960 55.803 -0.200 0.000 0.817 92 Q CB 2.342 31.022 28.738 -0.098 0.000 1.326 92 Q HN 0.704 nan 8.270 nan 0.000 0.423 93 L N 2.170 123.254 121.223 -0.231 0.000 2.349 93 L HA 0.437 4.779 4.340 0.003 0.000 0.275 93 L C 1.115 177.905 176.870 -0.133 0.000 1.115 93 L CA 0.026 54.785 54.840 -0.134 0.000 0.820 93 L CB 0.908 42.900 42.059 -0.111 0.000 1.135 93 L HN 0.978 nan 8.230 nan 0.000 0.445 94 G N 1.646 110.327 108.800 -0.197 0.000 3.159 94 G HA2 0.549 4.511 3.960 0.003 0.000 0.232 94 G HA3 0.549 4.511 3.960 0.003 0.000 0.232 94 G C 0.168 174.788 174.900 -0.467 0.000 1.116 94 G CA 0.634 45.606 45.100 -0.213 0.000 0.767 94 G HN 0.711 nan 8.290 nan 0.000 0.547 95 A N -0.199 122.158 122.820 -0.772 0.000 2.601 95 A HA 0.564 4.886 4.320 0.003 0.000 0.291 95 A C -1.694 175.550 177.584 -0.567 0.000 1.075 95 A CA -0.722 50.911 52.037 -0.674 0.000 0.671 95 A CB 0.770 19.625 19.000 -0.243 0.000 1.277 95 A HN -0.035 nan 8.150 nan 0.000 0.417 96 D N 0.769 121.048 120.400 -0.201 0.000 2.423 96 D HA 0.405 5.047 4.640 0.003 0.000 0.238 96 D C -0.217 176.034 176.300 -0.081 0.000 1.142 96 D CA 0.621 54.593 54.000 -0.048 0.000 0.884 96 D CB 0.554 41.379 40.800 0.042 0.000 1.199 96 D HN 0.302 nan 8.370 nan 0.000 0.438 97 I N 2.015 122.535 120.570 -0.083 0.000 2.418 97 I HA 0.200 4.372 4.170 0.003 0.000 0.287 97 I C 0.294 176.371 176.117 -0.067 0.000 1.008 97 I CA -0.635 60.620 61.300 -0.074 0.000 1.104 97 I CB 1.476 39.427 38.000 -0.082 0.000 1.264 97 I HN 0.230 nan 8.210 nan 0.000 0.438 101 G N 0.180 108.991 108.800 0.018 0.000 2.179 101 G HA2 -0.178 3.784 3.960 0.003 0.000 0.260 101 G HA3 -0.178 3.784 3.960 0.003 0.000 0.260 101 G C 0.149 175.070 174.900 0.036 0.000 0.977 101 G CA 0.502 45.615 45.100 0.021 0.000 0.641 101 G HN 1.299 nan 8.290 nan 0.000 0.533 102 I N 2.150 122.751 120.570 0.052 0.000 2.312 102 I HA 0.298 4.470 4.170 0.003 0.000 0.291 102 I C 0.789 176.964 176.117 0.097 0.000 1.031 102 I CA -0.086 61.268 61.300 0.091 0.000 1.293 102 I CB 1.158 39.236 38.000 0.130 0.000 1.403 102 I HN 0.242 nan 8.210 nan 0.000 0.484 103 D N 3.748 124.206 120.400 0.098 0.000 2.433 103 D HA -0.072 4.570 4.640 0.003 0.000 0.211 103 D C 0.646 177.017 176.300 0.118 0.000 1.114 103 D CA 0.031 54.081 54.000 0.084 0.000 0.837 103 D CB 0.136 40.966 40.800 0.049 0.000 0.984 103 D HN 0.540 nan 8.370 nan 0.000 0.505 104 D N -0.889 119.612 120.400 0.169 0.000 2.388 104 D HA -0.057 4.585 4.640 0.003 0.000 0.221 104 D C -0.021 176.405 176.300 0.210 0.000 1.133 104 D CA -0.685 53.413 54.000 0.163 0.000 0.831 104 D CB -0.809 40.091 40.800 0.166 0.000 0.962 104 D HN 0.243 nan 8.370 nan 0.000 0.502 105 W N 1.960 123.305 121.300 0.074 0.000 2.253 105 W HA 0.255 4.917 4.660 0.003 0.000 0.322 105 W C -0.636 175.913 176.519 0.050 0.000 1.342 105 W CA 0.026 57.424 57.345 0.090 0.000 1.218 105 W CB 0.789 30.368 29.460 0.198 0.000 1.205 105 W HN -0.034 nan 8.180 nan 0.000 0.551 106 Q N 3.036 122.638 119.800 -0.329 0.000 2.413 106 Q HA 0.190 4.532 4.340 0.003 0.000 0.276 106 Q C -0.008 175.696 176.000 -0.492 0.000 1.099 106 Q CA -0.734 54.943 55.803 -0.211 0.000 0.814 106 Q CB 2.300 30.956 28.738 -0.136 0.000 1.379 106 Q HN 0.502 nan 8.270 nan 0.000 0.436 107 S N 0.685 116.338 115.700 -0.078 0.000 2.558 107 S HA 0.035 4.506 4.470 0.003 0.000 0.288 107 S C 1.066 175.582 174.600 -0.140 0.000 1.318 107 S CA -0.226 57.986 58.200 0.021 0.000 1.056 107 S CB 0.354 63.683 63.200 0.216 0.000 0.853 107 S HN 0.645 nan 8.310 nan 0.000 0.505 108 L N 1.328 122.461 121.223 -0.150 0.000 2.046 108 L HA -0.053 4.289 4.340 0.003 0.000 0.208 108 L C 1.993 178.920 176.870 0.095 0.000 1.077 108 L CA 1.553 56.306 54.840 -0.145 0.000 0.747 108 L CB -0.501 41.495 42.059 -0.104 0.000 0.896 108 L HN 0.797 nan 8.230 nan 0.000 0.432 109 N N -0.876 117.949 118.700 0.209 0.000 2.377 109 N HA 0.107 4.849 4.740 0.003 0.000 0.259 109 N C 0.966 176.683 175.510 0.345 0.000 1.332 109 N CA 0.302 53.541 53.050 0.316 0.000 0.877 109 N CB 0.724 39.402 38.487 0.319 0.000 1.299 109 N HN 0.043 nan 8.380 nan 0.000 0.501 110 G N -1.392 107.597 108.800 0.315 0.000 2.712 110 G HA2 0.066 4.028 3.960 0.003 0.000 0.212 110 G HA3 0.066 4.028 3.960 0.003 0.000 0.212 110 G C 0.450 175.664 174.900 0.524 0.000 1.142 110 G CA 0.144 45.520 45.100 0.461 0.000 0.789 110 G HN 0.260 nan 8.290 nan 0.000 0.535 111 S N -1.593 114.272 115.700 0.274 0.000 2.766 111 S HA 0.703 5.174 4.470 0.003 0.000 0.307 111 S C 0.931 175.430 174.600 -0.168 0.000 1.121 111 S CA 0.190 58.437 58.200 0.078 0.000 0.980 111 S CB 1.200 64.419 63.200 0.031 0.000 1.159 111 S HN 1.037 nan 8.310 nan 0.000 0.546 112 G N 1.963 110.612 108.800 -0.251 0.000 2.582 112 G HA2 -0.262 3.700 3.960 0.003 0.000 0.288 112 G HA3 -0.262 3.700 3.960 0.003 0.000 0.288 112 G C -0.322 174.153 174.900 -0.709 0.000 1.247 112 G CA 0.610 45.497 45.100 -0.356 0.000 0.972 112 G HN 0.872 nan 8.290 nan 0.000 0.557 113 D N -0.182 119.858 120.400 -0.599 0.000 2.460 113 D HA 0.375 5.017 4.640 0.003 0.000 0.229 113 D C 0.733 176.720 176.300 -0.522 0.000 1.170 113 D CA -0.105 53.481 54.000 -0.690 0.000 0.827 113 D CB -0.766 39.838 40.800 -0.326 0.000 0.973 113 D HN 0.849 nan 8.370 nan 0.000 0.496 114 F N -1.166 118.713 119.950 -0.119 0.000 3.039 114 F HA -0.172 4.357 4.527 0.003 0.000 0.287 114 F C -1.401 174.304 175.800 -0.158 0.000 0.956 114 F CA -0.019 57.917 58.000 -0.107 0.000 0.971 114 F CB -2.106 36.847 39.000 -0.079 0.000 0.943 114 F HN 0.215 nan 8.300 nan 0.000 0.766 115 P HA -0.077 nan 4.420 nan 0.000 0.241 115 P C -0.007 177.193 177.300 -0.166 0.000 1.191 115 P CA 1.009 63.947 63.100 -0.270 0.000 0.771 115 P CB 0.215 31.641 31.700 -0.456 0.000 0.929 116 Y N 1.272 121.625 120.300 0.088 0.000 2.404 116 Y HA 0.321 4.873 4.550 0.003 0.000 0.344 116 Y C 0.925 176.874 175.900 0.082 0.000 0.970 116 Y CA -1.333 56.821 58.100 0.090 0.000 1.180 116 Y CB 0.128 38.653 38.460 0.108 0.000 1.138 116 Y HN -0.105 nan 8.280 nan 0.000 0.510 117 E N 3.907 124.229 120.200 0.203 0.000 2.331 117 E HA 0.564 4.916 4.350 0.003 0.000 0.272 117 E C -0.795 175.862 176.600 0.095 0.000 1.036 117 E CA -0.308 56.150 56.400 0.098 0.000 0.864 117 E CB 1.308 31.035 29.700 0.044 0.000 1.035 117 E HN 0.504 nan 8.360 nan 0.000 0.408 118 I N 1.666 122.248 120.570 0.020 0.000 2.619 118 I HA 0.189 4.361 4.170 0.003 0.000 0.292 118 I C -0.877 175.188 176.117 -0.086 0.000 1.100 118 I CA -0.647 60.691 61.300 0.063 0.000 1.043 118 I CB 2.081 40.183 38.000 0.170 0.000 1.239 118 I HN 0.431 nan 8.210 nan 0.000 0.420 119 D N 6.190 126.501 120.400 -0.148 0.000 2.381 119 D HA 0.326 4.968 4.640 0.003 0.000 0.235 119 D C -1.776 174.612 176.300 0.145 0.000 1.068 119 D CA -0.237 53.643 54.000 -0.200 0.000 0.832 119 D CB 1.688 42.046 40.800 -0.737 0.000 1.101 119 D HN 0.282 nan 8.370 nan 0.000 0.515 120 F N 3.454 123.450 119.950 0.076 0.000 2.507 120 F HA 0.272 4.801 4.527 0.003 0.000 0.328 120 F C -0.944 174.944 175.800 0.146 0.000 1.136 120 F CA -0.826 57.312 58.000 0.230 0.000 0.930 120 F CB 1.492 40.732 39.000 0.400 0.000 1.166 120 F HN 0.103 nan 8.300 nan 0.000 0.436 121 D N 3.779 124.028 120.400 -0.251 0.000 2.440 121 D HA 0.280 4.922 4.640 0.003 0.000 0.239 121 D C 0.851 176.947 176.300 -0.341 0.000 1.084 121 D CA -0.176 53.729 54.000 -0.159 0.000 0.843 121 D CB 1.963 42.709 40.800 -0.090 0.000 1.097 121 D HN 0.797 nan 8.370 nan 0.000 0.531 122 G N 2.486 111.204 108.800 -0.138 0.000 2.598 122 G HA2 -0.175 3.787 3.960 0.003 0.000 0.215 122 G HA3 -0.175 3.787 3.960 0.003 0.000 0.215 122 G C 0.796 175.625 174.900 -0.119 0.000 1.131 122 G CA 0.290 45.331 45.100 -0.098 0.000 0.785 122 G HN 0.677 nan 8.290 nan 0.000 0.539 123 D N -0.650 119.625 120.400 -0.207 0.000 2.708 123 D HA -0.209 4.432 4.640 0.003 0.000 0.236 123 D C 0.908 176.836 176.300 -0.620 0.000 1.146 123 D CA 1.087 54.919 54.000 -0.279 0.000 0.662 123 D CB -1.510 39.235 40.800 -0.092 0.000 1.059 123 D HN 0.273 nan 8.370 nan 0.000 0.428 124 S N -1.436 113.708 115.700 -0.928 0.000 3.672 124 S HA -0.250 4.222 4.470 0.003 0.000 0.319 124 S C 0.242 174.265 174.600 -0.962 0.000 1.151 124 S CA 0.874 58.078 58.200 -1.659 0.000 0.911 124 S CB -1.276 60.962 63.200 -1.603 0.000 0.939 124 S HN 0.678 nan 8.310 nan 0.000 0.524 125 H N -0.307 118.545 119.070 -0.365 0.000 2.615 125 H HA 0.699 5.257 4.556 0.003 0.000 0.346 125 H C 0.556 175.863 175.328 -0.034 0.000 1.200 125 H CA -0.009 55.974 56.048 -0.110 0.000 1.264 125 H CB 1.447 31.140 29.762 -0.115 0.000 1.699 125 H HN 0.330 nan 8.280 nan 0.000 0.567 126 V N -0.488 119.497 119.914 0.118 0.000 2.715 126 V HA 0.529 4.651 4.120 0.003 0.000 0.310 126 V C -0.016 175.962 176.094 -0.193 0.000 1.054 126 V CA -0.936 61.328 62.300 -0.060 0.000 0.928 126 V CB 1.663 33.494 31.823 0.013 0.000 1.007 126 V HN 0.528 nan 8.190 nan 0.000 0.437 127 I N 3.430 123.737 120.570 -0.437 0.000 2.330 127 I HA 0.479 4.651 4.170 0.003 0.000 0.289 127 I C 0.155 176.100 176.117 -0.286 0.000 1.001 127 I CA -0.408 60.609 61.300 -0.471 0.000 1.193 127 I CB 1.294 38.729 38.000 -0.941 0.000 1.345 127 I HN 0.661 nan 8.210 nan 0.000 0.461 128 K N 5.552 125.875 120.400 -0.128 0.000 2.123 128 K HA 0.408 4.730 4.320 0.003 0.000 0.259 128 K C 0.025 176.633 176.600 0.013 0.000 0.960 128 K CA -0.781 55.484 56.287 -0.037 0.000 0.872 128 K CB 0.987 33.477 32.500 -0.015 0.000 1.079 128 K HN 0.510 nan 8.250 nan 0.000 0.440 129 N N 1.136 119.860 118.700 0.039 0.000 2.747 129 N HA -0.227 4.515 4.740 0.003 0.000 0.249 129 N C -0.650 174.900 175.510 0.067 0.000 1.107 129 N CA 0.676 53.747 53.050 0.035 0.000 0.707 129 N CB -1.490 37.007 38.487 0.016 0.000 1.054 129 N HN 0.516 nan 8.380 nan 0.000 0.555 130 F N 1.970 121.888 119.950 -0.054 0.000 2.504 130 F HA 0.273 4.802 4.527 0.003 0.000 0.369 130 F C 0.548 176.305 175.800 -0.073 0.000 1.082 130 F CA -0.101 57.849 58.000 -0.083 0.000 1.216 130 F CB 0.490 39.467 39.000 -0.038 0.000 1.108 130 F HN -0.093 nan 8.300 nan 0.000 0.554 131 K N 6.221 126.230 120.400 -0.652 0.000 2.378 131 K HA 0.638 4.960 4.320 0.003 0.000 0.252 131 K C -1.718 174.453 176.600 -0.716 0.000 0.931 131 K CA -0.868 55.045 56.287 -0.623 0.000 0.794 131 K CB 2.016 34.370 32.500 -0.243 0.000 1.181 131 K HN 0.713 nan 8.250 nan 0.000 0.425 132 C N 1.910 120.869 119.300 -0.568 0.000 2.832 132 C HA 0.416 4.877 4.460 0.003 0.000 0.383 132 C C -0.424 174.498 174.990 -0.112 0.000 1.046 132 C CA -0.347 58.539 59.018 -0.220 0.000 1.242 132 C CB 0.382 28.080 27.740 -0.069 0.000 1.693 132 C HN 0.942 nan 8.230 nan 0.000 0.497 133 S N 3.056 118.732 115.700 -0.040 0.000 3.025 133 S HA 0.690 5.162 4.470 0.003 0.000 0.251 133 S C -0.424 174.175 174.600 -0.003 0.000 0.954 133 S CA 0.308 58.492 58.200 -0.026 0.000 1.092 133 S CB 0.297 63.472 63.200 -0.041 0.000 1.079 133 S HN 1.864 nan 8.310 nan 0.000 0.543 134 A N 0.130 122.962 122.820 0.019 0.000 2.606 134 A HA 0.984 5.306 4.320 0.003 0.000 0.293 134 A C 0.438 178.036 177.584 0.023 0.000 1.082 134 A CA -0.179 51.866 52.037 0.014 0.000 0.685 134 A CB 0.731 19.739 19.000 0.014 0.000 1.284 134 A HN 1.926 nan 8.150 nan 0.000 0.408 135 G N 0.345 109.146 108.800 0.002 0.000 2.760 135 G HA2 0.030 3.992 3.960 0.003 0.000 0.246 135 G HA3 0.030 3.992 3.960 0.003 0.000 0.246 135 G C -0.780 174.118 174.900 -0.004 0.000 1.359 135 G CA -0.136 44.963 45.100 -0.002 0.000 0.861 135 G HN 0.945 nan 8.290 nan 0.000 0.541 136 D N 0.220 120.625 120.400 0.008 0.000 2.389 136 D HA 0.373 5.015 4.640 0.003 0.000 0.247 136 D C 0.399 176.759 176.300 0.100 0.000 1.128 136 D CA 0.635 54.624 54.000 -0.019 0.000 0.884 136 D CB 0.131 40.971 40.800 0.067 0.000 1.194 136 D HN 0.483 nan 8.370 nan 0.000 0.441 137 Y N -1.103 119.263 120.300 0.110 0.000 2.988 137 Y HA -0.198 4.353 4.550 0.003 0.000 0.193 137 Y C -2.044 173.928 175.900 0.120 0.000 1.388 137 Y CA -0.423 57.748 58.100 0.117 0.000 0.904 137 Y CB -1.967 36.576 38.460 0.138 0.000 1.297 137 Y HN 0.273 nan 8.280 nan 0.000 0.432 138 P HA 0.220 nan 4.420 nan 0.000 0.261 138 P C -0.029 177.392 177.300 0.202 0.000 1.183 138 P CA 1.251 64.456 63.100 0.174 0.000 0.761 138 P CB 1.155 32.904 31.700 0.081 0.000 0.785 139 S N 2.144 118.026 115.700 0.304 0.000 2.684 139 S HA 0.121 4.593 4.470 0.003 0.000 0.268 139 S C 0.051 174.970 174.600 0.533 0.000 0.982 139 S CA -0.758 57.647 58.200 0.341 0.000 0.949 139 S CB -0.412 62.921 63.200 0.221 0.000 1.213 139 S HN 0.192 nan 8.310 nan 0.000 0.468 140 F N 0.887 120.865 119.950 0.046 0.000 2.060 140 F HA 0.254 4.783 4.527 0.003 0.000 0.295 140 F C 1.624 177.373 175.800 -0.085 0.000 1.120 140 F CA 1.570 59.369 58.000 -0.336 0.000 1.205 140 F CB -0.323 38.033 39.000 -1.074 0.000 0.986 140 F HN 0.544 nan 8.300 nan 0.000 0.470 141 F N -0.412 119.649 119.950 0.186 0.000 2.530 141 F HA 0.287 4.816 4.527 0.003 0.000 0.292 141 F C 2.164 178.022 175.800 0.096 0.000 1.109 141 F CA 0.786 58.840 58.000 0.089 0.000 1.450 141 F CB -0.590 38.462 39.000 0.087 0.000 1.114 141 F HN 0.225 nan 8.300 nan 0.000 0.560 142 G N 0.182 109.152 108.800 0.284 0.000 5.155 142 G HA2 -0.300 3.662 3.960 0.003 0.000 0.239 142 G HA3 -0.300 3.662 3.960 0.003 0.000 0.239 142 G C -0.079 174.856 174.900 0.059 0.000 1.409 142 G CA 0.209 45.450 45.100 0.235 0.000 0.927 142 G HN 0.177 nan 8.290 nan 0.000 0.710 143 V N 1.276 121.215 119.914 0.042 0.000 2.482 143 V HA 0.646 4.768 4.120 0.003 0.000 0.295 143 V C -0.583 175.509 176.094 -0.003 0.000 1.026 143 V CA -0.447 61.785 62.300 -0.114 0.000 0.856 143 V CB 1.579 33.158 31.823 -0.407 0.000 1.001 143 V HN 0.779 nan 8.190 nan 0.000 0.424 144 L N 6.267 127.464 121.223 -0.042 0.000 2.255 144 L HA 0.587 4.929 4.340 0.003 0.000 0.289 144 L C -0.385 176.405 176.870 -0.132 0.000 1.046 144 L CA 0.238 54.993 54.840 -0.141 0.000 0.816 144 L CB 0.579 42.474 42.059 -0.273 0.000 1.197 144 L HN 0.760 nan 8.230 nan 0.000 0.427 145 C N 5.251 124.491 119.300 -0.100 0.000 2.264 145 C HA 0.946 5.407 4.460 0.003 0.000 0.322 145 C C 0.840 175.768 174.990 -0.104 0.000 1.210 145 C CA 0.170 59.143 59.018 -0.075 0.000 1.539 145 C CB -0.542 27.193 27.740 -0.010 0.000 2.167 145 C HN 1.155 nan 8.230 nan 0.000 0.463 146 G N 4.368 113.083 108.800 -0.142 0.000 2.250 146 G HA2 0.099 4.060 3.960 0.003 0.000 0.189 146 G HA3 0.099 4.060 3.960 0.003 0.000 0.189 146 G C -1.952 172.827 174.900 -0.201 0.000 1.298 146 G CA -0.543 44.459 45.100 -0.164 0.000 1.246 146 G HN 0.496 nan 8.290 nan 0.000 0.513 147 D N -1.123 119.160 120.400 -0.194 0.000 2.819 147 D HA 0.576 5.218 4.640 0.003 0.000 0.232 147 D C -0.968 175.266 176.300 -0.109 0.000 1.160 147 D CA 0.056 53.962 54.000 -0.156 0.000 0.858 147 D CB 2.342 43.086 40.800 -0.095 0.000 1.610 147 D HN 0.695 nan 8.370 nan 0.000 0.481 148 C N 2.721 121.985 119.300 -0.060 0.000 2.396 148 C HA 0.752 5.214 4.460 0.003 0.000 0.321 148 C C -1.140 173.947 174.990 0.161 0.000 1.233 148 C CA -0.401 58.691 59.018 0.124 0.000 1.440 148 C CB -0.182 27.631 27.740 0.123 0.000 2.110 148 C HN 0.663 nan 8.230 nan 0.000 0.473 149 R N 4.467 125.098 120.500 0.218 0.000 2.771 149 R HA 0.501 4.843 4.340 0.003 0.000 0.274 149 R C -0.392 176.002 176.300 0.156 0.000 0.987 149 R CA -0.672 55.524 56.100 0.161 0.000 0.908 149 R CB 1.194 31.549 30.300 0.092 0.000 1.213 149 R HN 0.845 nan 8.270 nan 0.000 0.468 150 N N -0.387 118.404 118.700 0.151 0.000 2.740 150 N HA -0.156 4.586 4.740 0.003 0.000 0.248 150 N C -1.063 174.415 175.510 -0.054 0.000 1.062 150 N CA 0.831 53.884 53.050 0.005 0.000 0.704 150 N CB -0.907 37.444 38.487 -0.228 0.000 0.968 150 N HN 0.309 nan 8.380 nan 0.000 0.547 151 V N -0.936 119.134 119.914 0.260 0.000 2.789 151 V HA 0.874 4.996 4.120 0.003 0.000 0.311 151 V C 0.206 176.428 176.094 0.214 0.000 1.073 151 V CA -0.194 62.205 62.300 0.164 0.000 0.921 151 V CB 2.042 33.911 31.823 0.076 0.000 1.009 151 V HN 0.311 nan 8.190 nan 0.000 0.426 152 G N 4.095 112.864 108.800 -0.051 0.000 2.416 152 G HA2 0.663 4.625 3.960 0.003 0.000 0.329 152 G HA3 0.663 4.625 3.960 0.003 0.000 0.329 152 G C -1.502 172.959 174.900 -0.732 0.000 1.173 152 G CA -0.443 44.183 45.100 -0.790 0.000 0.929 152 G HN 0.486 nan 8.290 nan 0.000 0.475 153 F N 1.563 121.123 119.950 -0.650 0.000 2.388 153 F HA 0.415 4.944 4.527 0.003 0.000 0.358 153 F C 0.226 175.845 175.800 -0.302 0.000 1.122 153 F CA -0.650 57.115 58.000 -0.391 0.000 1.056 153 F CB 2.233 41.053 39.000 -0.299 0.000 1.155 153 F HN 0.126 nan 8.300 nan 0.000 0.461 154 V N 4.487 124.364 119.914 -0.062 0.000 2.398 154 V HA 0.269 4.391 4.120 0.003 0.000 0.286 154 V C -0.144 175.972 176.094 0.035 0.000 1.026 154 V CA -1.105 61.203 62.300 0.014 0.000 0.868 154 V CB 1.192 33.038 31.823 0.038 0.000 0.982 154 V HN 0.830 nan 8.190 nan 0.000 0.443 155 N N 2.069 120.787 118.700 0.030 0.000 2.738 155 N HA -0.175 4.567 4.740 0.003 0.000 0.249 155 N C 0.141 175.662 175.510 0.019 0.000 1.047 155 N CA 1.046 54.104 53.050 0.013 0.000 0.707 155 N CB -0.715 37.778 38.487 0.011 0.000 0.937 155 N HN 0.981 nan 8.380 nan 0.000 0.545 156 A N -0.293 122.551 122.820 0.041 0.000 2.332 156 A HA 0.657 4.979 4.320 0.003 0.000 0.258 156 A C 0.413 177.958 177.584 -0.066 0.000 1.087 156 A CA 0.089 52.148 52.037 0.037 0.000 0.802 156 A CB 0.711 19.789 19.000 0.129 0.000 1.042 156 A HN 0.216 nan 8.150 nan 0.000 0.489 157 S N -0.039 115.563 115.700 -0.163 0.000 2.776 157 S HA 0.508 4.980 4.470 0.003 0.000 0.284 157 S C -0.996 173.461 174.600 -0.240 0.000 1.160 157 S CA -0.442 57.661 58.200 -0.163 0.000 1.051 157 S CB 1.335 64.457 63.200 -0.131 0.000 1.037 157 S HN 0.644 nan 8.310 nan 0.000 0.485 158 V N 2.985 122.795 119.914 -0.172 0.000 2.656 158 V HA 0.902 5.024 4.120 0.003 0.000 0.307 158 V C -0.312 175.734 176.094 -0.080 0.000 1.051 158 V CA -0.648 61.560 62.300 -0.153 0.000 0.893 158 V CB 2.009 33.765 31.823 -0.112 0.000 0.999 158 V HN 0.937 nan 8.190 nan 0.000 0.426 159 S N 2.099 117.764 115.700 -0.059 0.000 2.541 159 S HA 0.842 5.314 4.470 0.003 0.000 0.271 159 S C -0.908 173.682 174.600 -0.017 0.000 1.133 159 S CA -0.644 57.536 58.200 -0.034 0.000 0.876 159 S CB 2.036 65.212 63.200 -0.039 0.000 1.105 159 S HN 0.960 nan 8.310 nan 0.000 0.470 160 S N 0.502 116.197 115.700 -0.008 0.000 2.546 160 S HA 0.694 5.166 4.470 0.003 0.000 0.272 160 S C 0.324 174.918 174.600 -0.009 0.000 1.140 160 S CA -0.130 58.065 58.200 -0.008 0.000 0.920 160 S CB 1.404 64.604 63.200 0.000 0.000 1.083 160 S HN 1.634 nan 8.310 nan 0.000 0.476 161 A N 3.872 126.684 122.820 -0.013 0.000 2.275 161 A HA 0.301 4.623 4.320 0.003 0.000 0.212 161 A C 1.594 179.172 177.584 -0.010 0.000 1.201 161 A CA 0.090 52.121 52.037 -0.010 0.000 0.843 161 A CB -0.046 18.947 19.000 -0.012 0.000 0.873 161 A HN 0.676 nan 8.150 nan 0.000 0.492 162 R N -1.000 119.490 120.500 -0.017 0.000 2.507 162 R HA 0.259 4.601 4.340 0.003 0.000 0.230 162 R C -0.092 176.195 176.300 -0.022 0.000 0.897 162 R CA 0.343 56.430 56.100 -0.023 0.000 1.006 162 R CB 0.239 30.515 30.300 -0.041 0.000 1.341 162 R HN 0.562 nan 8.270 nan 0.000 0.604 163 Q N -0.376 119.411 119.800 -0.021 0.000 2.451 163 Q HA 0.591 4.933 4.340 0.003 0.000 0.281 163 Q C -0.471 175.573 176.000 0.072 0.000 1.099 163 Q CA -0.908 54.894 55.803 -0.001 0.000 0.806 163 Q CB 2.460 31.110 28.738 -0.148 0.000 1.419 163 Q HN 0.109 nan 8.270 nan 0.000 0.427 164 G N 1.352 110.242 108.800 0.150 0.000 2.339 164 G HA2 0.570 4.532 3.960 0.003 0.000 0.287 164 G HA3 0.570 4.532 3.960 0.003 0.000 0.287 164 G C -0.351 174.647 174.900 0.163 0.000 1.163 164 G CA -0.167 45.006 45.100 0.122 0.000 0.872 164 G HN 0.547 nan 8.290 nan 0.000 0.464 165 I N -0.107 120.517 120.570 0.089 0.000 3.191 165 I HA 0.988 5.160 4.170 0.003 0.000 0.313 165 I C 0.048 176.180 176.117 0.025 0.000 1.193 165 I CA -1.347 60.009 61.300 0.093 0.000 0.968 165 I CB 2.358 40.427 38.000 0.115 0.000 1.262 165 I HN 0.660 nan 8.210 nan 0.000 0.456 166 G N 1.433 110.243 108.800 0.016 0.000 2.725 166 G HA2 0.572 4.534 3.960 0.003 0.000 0.288 166 G HA3 0.572 4.534 3.960 0.003 0.000 0.288 166 G C -0.007 174.873 174.900 -0.033 0.000 1.399 166 G CA -0.835 44.253 45.100 -0.021 0.000 0.859 166 G HN 0.737 nan 8.290 nan 0.000 0.479 167 I N -0.091 120.420 120.570 -0.097 0.000 2.179 167 I HA -0.112 4.060 4.170 0.003 0.000 0.242 167 I C 2.378 178.317 176.117 -0.297 0.000 1.088 167 I CA 1.142 62.341 61.300 -0.168 0.000 1.357 167 I CB -0.064 37.786 38.000 -0.250 0.000 1.051 167 I HN 0.403 nan 8.210 nan 0.000 0.409 168 I N -1.145 119.217 120.570 -0.346 0.000 2.333 168 I HA -0.101 4.071 4.170 0.003 0.000 0.246 168 I C 1.095 177.231 176.117 0.032 0.000 1.106 168 I CA 0.871 61.966 61.300 -0.341 0.000 1.411 168 I CB -0.102 37.798 38.000 -0.165 0.000 1.082 168 I HN 0.229 nan 8.210 nan 0.000 0.420 169 T N -1.364 113.227 114.554 0.062 0.000 2.840 169 T HA 0.461 4.813 4.350 0.003 0.000 0.317 169 T C 0.413 175.147 174.700 0.058 0.000 1.401 169 T CA -0.080 62.100 62.100 0.134 0.000 1.028 169 T CB 1.570 70.540 68.868 0.171 0.000 1.317 169 T HN 0.184 nan 8.240 nan 0.000 0.495 170 G N 0.729 109.568 108.800 0.064 0.000 2.499 170 G HA2 0.123 4.085 3.960 0.003 0.000 0.213 170 G HA3 0.123 4.085 3.960 0.003 0.000 0.213 170 G C -0.337 174.463 174.900 -0.166 0.000 1.230 170 G CA 0.778 45.884 45.100 0.011 0.000 0.813 170 G HN 0.586 nan 8.290 nan 0.000 0.542 171 Y N -0.654 119.426 120.300 -0.367 0.000 2.342 171 Y HA 0.556 5.108 4.550 0.003 0.000 0.334 171 Y C -0.324 175.453 175.900 -0.206 0.000 1.067 171 Y CA -1.006 56.906 58.100 -0.314 0.000 1.128 171 Y CB 1.956 40.134 38.460 -0.470 0.000 1.200 171 Y HN 0.076 nan 8.280 nan 0.000 0.464 172 L N 4.055 125.235 121.223 -0.071 0.000 2.264 172 L HA 0.716 5.058 4.340 0.003 0.000 0.287 172 L C 0.207 177.047 176.870 -0.050 0.000 1.039 172 L CA 0.091 54.886 54.840 -0.074 0.000 0.829 172 L CB -0.102 41.898 42.059 -0.098 0.000 1.211 172 L HN 0.781 nan 8.230 nan 0.000 0.427 173 G N 3.923 112.691 108.800 -0.052 0.000 2.814 173 G HA2 -0.162 3.800 3.960 0.003 0.000 0.677 173 G HA3 -0.162 3.800 3.960 0.003 0.000 0.677 173 G C -1.122 173.807 174.900 0.047 0.000 1.429 173 G CA -0.332 44.758 45.100 -0.017 0.000 0.868 173 G HN 0.725 nan 8.290 nan 0.000 0.553 174 L N 0.032 121.298 121.223 0.072 0.000 2.330 174 L HA 0.613 4.955 4.340 0.003 0.000 0.271 174 L C 0.768 177.728 176.870 0.149 0.000 1.013 174 L CA -1.025 53.837 54.840 0.037 0.000 0.816 174 L CB 1.970 44.017 42.059 -0.021 0.000 1.287 174 L HN 0.717 nan 8.230 nan 0.000 0.435 175 K N 1.746 122.189 120.400 0.071 0.000 2.297 175 K HA 0.075 4.397 4.320 0.003 0.000 0.286 175 K C -0.737 175.807 176.600 -0.093 0.000 1.053 175 K CA -0.239 56.095 56.287 0.078 0.000 0.940 175 K CB 0.450 32.993 32.500 0.072 0.000 1.019 175 K HN 0.563 nan 8.250 nan 0.000 0.475 176 D N 3.450 123.711 120.400 -0.232 0.000 2.697 176 D HA -0.150 4.492 4.640 0.003 0.000 0.238 176 D C -0.002 175.953 176.300 -0.576 0.000 1.152 176 D CA 0.690 54.422 54.000 -0.446 0.000 0.666 176 D CB -0.164 40.537 40.800 -0.166 0.000 1.037 176 D HN 0.566 nan 8.370 nan 0.000 0.423 177 K N -0.859 118.946 120.400 -0.991 0.000 2.361 177 K HA 0.230 4.552 4.320 0.003 0.000 0.194 177 K C 1.891 178.297 176.600 -0.323 0.000 1.032 177 K CA 0.932 56.938 56.287 -0.469 0.000 1.048 177 K CB 0.622 33.002 32.500 -0.199 0.000 0.842 177 K HN 0.444 nan 8.250 nan 0.000 0.526 178 G N 1.766 110.315 108.800 -0.418 0.000 2.498 178 G HA2 -0.306 3.656 3.960 0.003 0.000 0.229 178 G HA3 -0.306 3.656 3.960 0.003 0.000 0.229 178 G C 0.257 175.204 174.900 0.078 0.000 1.156 178 G CA 0.321 45.365 45.100 -0.095 0.000 0.680 178 G HN 0.399 nan 8.290 nan 0.000 0.512 179 N N 2.121 120.889 118.700 0.113 0.000 2.426 179 N HA 0.513 5.255 4.740 0.003 0.000 0.257 179 N C 1.431 177.106 175.510 0.274 0.000 1.002 179 N CA 0.710 53.851 53.050 0.152 0.000 0.942 179 N CB 0.923 39.463 38.487 0.089 0.000 1.112 179 N HN 0.510 nan 8.380 nan 0.000 0.499 180 G N 2.931 111.852 108.800 0.202 0.000 2.498 180 G HA2 -0.243 3.719 3.960 0.003 0.000 0.219 180 G HA3 -0.243 3.719 3.960 0.003 0.000 0.219 180 G C 1.061 175.960 174.900 -0.002 0.000 1.119 180 G CA 0.239 45.373 45.100 0.056 0.000 0.766 180 G HN 0.615 nan 8.290 nan 0.000 0.552 181 N N 0.516 119.243 118.700 0.045 0.000 2.573 181 N HA -0.026 4.716 4.740 0.003 0.000 0.187 181 N C 1.595 177.119 175.510 0.024 0.000 1.107 181 N CA 0.563 53.623 53.050 0.018 0.000 0.918 181 N CB 0.104 38.609 38.487 0.030 0.000 0.966 181 N HN 0.181 nan 8.380 nan 0.000 0.448 182 K N 0.268 120.720 120.400 0.087 0.000 2.404 182 K HA 0.080 4.401 4.320 0.003 0.000 0.194 182 K C 0.789 177.430 176.600 0.069 0.000 1.023 182 K CA 0.068 56.419 56.287 0.106 0.000 1.094 182 K CB -0.338 32.270 32.500 0.181 0.000 0.841 182 K HN 0.298 nan 8.250 nan 0.000 0.523 183 T N -1.282 113.226 114.554 -0.076 0.000 2.813 183 T HA 0.538 4.890 4.350 0.003 0.000 0.297 183 T C 0.605 175.205 174.700 -0.166 0.000 1.036 183 T CA -0.559 61.424 62.100 -0.195 0.000 1.044 183 T CB 1.787 70.430 68.868 -0.375 0.000 0.993 183 T HN 0.132 nan 8.240 nan 0.000 0.535 184 G N 0.357 109.036 108.800 -0.202 0.000 2.667 184 G HA2 0.632 4.594 3.960 0.003 0.000 0.298 184 G HA3 0.632 4.594 3.960 0.003 0.000 0.298 184 G C -1.377 173.325 174.900 -0.330 0.000 1.377 184 G CA -1.210 43.752 45.100 -0.230 0.000 0.964 184 G HN 0.772 nan 8.290 nan 0.000 0.493 185 R N 0.377 120.656 120.500 -0.369 0.000 2.686 185 R HA 0.594 4.935 4.340 0.003 0.000 0.283 185 R C -1.006 175.134 176.300 -0.266 0.000 0.978 185 R CA -0.719 55.079 56.100 -0.504 0.000 0.897 185 R CB 2.748 32.575 30.300 -0.787 0.000 1.192 185 R HN 0.408 nan 8.270 nan 0.000 0.457 186 I N 3.327 123.796 120.570 -0.169 0.000 2.418 186 I HA 0.423 4.595 4.170 0.003 0.000 0.287 186 I C -0.683 175.482 176.117 0.080 0.000 1.008 186 I CA -1.045 60.248 61.300 -0.010 0.000 1.104 186 I CB 2.013 40.031 38.000 0.030 0.000 1.264 186 I HN 0.352 nan 8.210 nan 0.000 0.438 187 V N 3.230 123.222 119.914 0.129 0.000 2.760 187 V HA 0.584 4.706 4.120 0.003 0.000 0.309 187 V C -0.326 175.886 176.094 0.197 0.000 1.077 187 V CA -0.751 61.662 62.300 0.189 0.000 0.910 187 V CB 1.848 33.790 31.823 0.198 0.000 1.008 187 V HN 0.861 nan 8.190 nan 0.000 0.424 188 N N 1.004 119.823 118.700 0.197 0.000 2.738 188 N HA -0.156 4.586 4.740 0.003 0.000 0.249 188 N C -0.230 175.516 175.510 0.393 0.000 1.047 188 N CA 1.207 54.317 53.050 0.100 0.000 0.707 188 N CB -1.765 36.738 38.487 0.027 0.000 0.937 188 N HN 0.960 nan 8.380 nan 0.000 0.545 189 C N 0.252 119.851 119.300 0.499 0.000 2.848 189 C HA 0.876 5.338 4.460 0.003 0.000 0.317 189 C C 0.062 175.281 174.990 0.381 0.000 1.260 189 C CA -0.954 58.367 59.018 0.505 0.000 1.656 189 C CB 1.484 29.410 27.740 0.310 0.000 2.174 189 C HN 0.484 nan 8.230 nan 0.000 0.479 190 Y N -0.699 119.577 120.300 -0.041 0.000 2.597 190 Y HA 0.798 5.350 4.550 0.003 0.000 0.340 190 Y C -0.515 175.231 175.900 -0.256 0.000 1.097 190 Y CA -0.677 57.113 58.100 -0.516 0.000 1.037 190 Y CB 1.156 38.669 38.460 -1.579 0.000 1.305 190 Y HN 0.715 nan 8.280 nan 0.000 0.463 191 T N -0.340 114.122 114.554 -0.154 0.000 2.909 191 T HA 0.759 5.111 4.350 0.003 0.000 0.299 191 T C -0.710 173.959 174.700 -0.052 0.000 1.073 191 T CA -0.162 61.879 62.100 -0.099 0.000 0.999 191 T CB 1.570 70.371 68.868 -0.113 0.000 1.098 191 T HN 1.373 nan 8.240 nan 0.000 0.477 192 T N -1.174 113.368 114.554 -0.021 0.000 2.896 192 T HA 0.880 5.232 4.350 0.003 0.000 0.297 192 T C 0.555 175.230 174.700 -0.042 0.000 1.108 192 T CA 0.291 62.364 62.100 -0.044 0.000 1.004 192 T CB 1.302 70.174 68.868 0.008 0.000 1.159 192 T HN 2.179 nan 8.240 nan 0.000 0.499 193 G N 1.202 109.962 108.800 -0.067 0.000 2.390 193 G HA2 0.191 4.153 3.960 0.003 0.000 0.202 193 G HA3 0.191 4.153 3.960 0.003 0.000 0.202 193 G C -0.988 173.870 174.900 -0.070 0.000 1.210 193 G CA 0.050 45.116 45.100 -0.056 0.000 1.271 193 G HN 1.115 nan 8.290 nan 0.000 0.543 194 E N -1.121 119.039 120.200 -0.067 0.000 2.321 194 E HA 0.608 4.960 4.350 0.003 0.000 0.278 194 E C -1.440 175.120 176.600 -0.066 0.000 0.902 194 E CA -0.752 55.609 56.400 -0.064 0.000 0.758 194 E CB 2.410 32.076 29.700 -0.057 0.000 1.213 194 E HN 0.737 nan 8.360 nan 0.000 0.426 195 V N 5.333 125.214 119.914 -0.055 0.000 2.531 195 V HA 0.501 4.623 4.120 0.003 0.000 0.301 195 V C -0.492 175.582 176.094 -0.033 0.000 1.034 195 V CA -0.592 61.680 62.300 -0.046 0.000 0.865 195 V CB 1.595 33.393 31.823 -0.041 0.000 0.995 195 V HN 0.634 nan 8.190 nan 0.000 0.424 196 I N 3.990 124.543 120.570 -0.028 0.000 2.439 196 I HA 0.714 4.886 4.170 0.003 0.000 0.283 196 I C 0.586 176.699 176.117 -0.008 0.000 1.023 196 I CA -0.152 61.137 61.300 -0.017 0.000 1.100 196 I CB 1.862 39.850 38.000 -0.020 0.000 1.238 196 I HN 0.741 nan 8.210 nan 0.000 0.445 197 G N 2.750 111.550 108.800 0.001 0.000 2.788 197 G HA2 0.602 4.564 3.960 0.003 0.000 0.293 197 G HA3 0.602 4.564 3.960 0.003 0.000 0.293 197 G C -1.293 173.614 174.900 0.012 0.000 1.305 197 G CA -0.539 44.568 45.100 0.012 0.000 1.005 197 G HN 0.390 nan 8.290 nan 0.000 0.496 198 S N -1.087 114.624 115.700 0.019 0.000 2.652 198 S HA 0.541 5.013 4.470 0.003 0.000 0.252 198 S C 0.723 175.341 174.600 0.029 0.000 1.219 198 S CA 0.714 58.925 58.200 0.018 0.000 1.151 198 S CB 0.137 63.343 63.200 0.010 0.000 1.080 198 S HN 2.318 nan 8.310 nan 0.000 0.481 199 G N 2.884 111.701 108.800 0.029 0.000 2.284 199 G HA2 0.133 4.095 3.960 0.003 0.000 0.216 199 G HA3 0.133 4.095 3.960 0.003 0.000 0.216 199 G C 0.131 175.050 174.900 0.032 0.000 1.009 199 G CA -0.153 44.969 45.100 0.036 0.000 0.625 199 G HN 1.702 nan 8.290 nan 0.000 0.501 200 A N -0.899 121.938 122.820 0.028 0.000 2.604 200 A HA 1.065 5.387 4.320 0.003 0.000 0.295 200 A C -0.551 177.038 177.584 0.009 0.000 1.067 200 A CA 0.293 52.336 52.037 0.008 0.000 0.683 200 A CB 1.218 20.206 19.000 -0.020 0.000 1.281 200 A HN 2.225 nan 8.150 nan 0.000 0.407 201 A N 0.311 123.131 122.820 -0.000 0.000 2.465 201 A HA 0.843 5.165 4.320 0.003 0.000 0.292 201 A C -0.242 177.337 177.584 -0.008 0.000 1.041 201 A CA 0.187 52.222 52.037 -0.002 0.000 0.718 201 A CB 1.237 20.237 19.000 0.001 0.000 1.266 201 A HN 2.349 nan 8.150 nan 0.000 0.403 202 G N -0.064 108.726 108.800 -0.016 0.000 2.612 202 G HA2 0.541 4.503 3.960 0.003 0.000 0.298 202 G HA3 0.541 4.503 3.960 0.003 0.000 0.298 202 G C 0.684 175.568 174.900 -0.027 0.000 1.336 202 G CA 0.195 45.285 45.100 -0.016 0.000 0.953 202 G HN 1.341 nan 8.290 nan 0.000 0.482 203 G N -0.033 108.753 108.800 -0.025 0.000 2.432 203 G HA2 -0.054 3.908 3.960 0.003 0.000 0.219 203 G HA3 -0.054 3.908 3.960 0.003 0.000 0.219 203 G C 1.192 176.055 174.900 -0.061 0.000 1.135 203 G CA 1.095 46.166 45.100 -0.048 0.000 0.767 203 G HN 0.427 nan 8.290 nan 0.000 0.550 204 I N 0.399 120.946 120.570 -0.037 0.000 2.681 204 I HA 0.362 4.534 4.170 0.003 0.000 0.247 204 I C 1.252 177.341 176.117 -0.047 0.000 1.091 204 I CA 0.679 61.954 61.300 -0.041 0.000 1.442 204 I CB -0.799 37.206 38.000 0.009 0.000 1.219 204 I HN 0.160 nan 8.210 nan 0.000 0.451 205 A N -0.286 122.512 122.820 -0.037 0.000 2.475 205 A HA 0.651 4.973 4.320 0.003 0.000 0.301 205 A C 0.780 178.322 177.584 -0.070 0.000 1.059 205 A CA 0.069 52.074 52.037 -0.053 0.000 0.710 205 A CB 1.192 20.153 19.000 -0.065 0.000 1.288 205 A HN 0.307 nan 8.150 nan 0.000 0.408 206 G N 0.043 108.789 108.800 -0.088 0.000 2.414 206 G HA2 0.283 4.245 3.960 0.003 0.000 0.215 206 G HA3 0.283 4.245 3.960 0.003 0.000 0.215 206 G C 0.252 175.036 174.900 -0.194 0.000 1.188 206 G CA 1.592 46.629 45.100 -0.105 0.000 0.783 206 G HN 1.078 nan 8.290 nan 0.000 0.537 207 V N 0.673 120.369 119.914 -0.363 0.000 2.577 207 V HA 0.461 4.583 4.120 0.003 0.000 0.303 207 V C -1.077 174.788 176.094 -0.381 0.000 1.042 207 V CA -0.905 61.097 62.300 -0.496 0.000 0.872 207 V CB 1.965 33.128 31.823 -1.101 0.000 0.998 207 V HN 0.243 nan 8.190 nan 0.000 0.423 208 L N 4.923 126.023 121.223 -0.205 0.000 2.275 208 L HA 0.880 5.222 4.340 0.003 0.000 0.288 208 L C 0.477 177.307 176.870 -0.067 0.000 1.046 208 L CA 0.515 55.285 54.840 -0.116 0.000 0.805 208 L CB 0.981 43.001 42.059 -0.065 0.000 1.193 208 L HN 0.819 nan 8.230 nan 0.000 0.426 209 A N 4.537 127.349 122.820 -0.012 0.000 3.204 209 A HA 0.620 4.942 4.320 0.003 0.000 0.197 209 A C 0.034 177.652 177.584 0.056 0.000 1.915 209 A CA 0.140 52.218 52.037 0.070 0.000 0.878 209 A CB 0.133 19.224 19.000 0.151 0.000 1.868 209 A HN 0.885 nan 8.150 nan 0.000 0.685 210 N N -2.180 116.589 118.700 0.114 0.000 3.379 210 N HA 0.496 5.238 4.740 0.003 0.000 0.350 210 N C -1.295 174.226 175.510 0.019 0.000 1.553 210 N CA -0.364 52.752 53.050 0.110 0.000 0.712 210 N CB 1.088 39.673 38.487 0.163 0.000 1.880 210 N HN 0.359 nan 8.380 nan 0.000 0.648 211 S N -0.819 114.908 115.700 0.045 0.000 2.521 211 S HA 0.735 5.207 4.470 0.003 0.000 0.295 211 S C -1.543 173.059 174.600 0.003 0.000 1.098 211 S CA -0.573 57.554 58.200 -0.121 0.000 0.999 211 S CB 0.559 63.765 63.200 0.010 0.000 1.034 211 S HN 0.640 nan 8.310 nan 0.000 0.483 212 Y N -1.272 119.050 120.300 0.036 0.000 2.702 212 Y HA 0.555 5.107 4.550 0.003 0.000 0.336 212 Y C -0.486 175.430 175.900 0.026 0.000 1.203 212 Y CA -1.387 56.730 58.100 0.028 0.000 1.072 212 Y CB 0.013 38.485 38.460 0.019 0.000 1.327 212 Y HN 0.611 nan 8.280 nan 0.000 0.456 213 D N 0.943 121.470 120.400 0.212 0.000 2.708 213 D HA -0.062 4.580 4.640 0.003 0.000 0.236 213 D C 1.198 177.533 176.300 0.058 0.000 1.146 213 D CA 2.915 56.999 54.000 0.140 0.000 0.662 213 D CB -1.198 39.725 40.800 0.205 0.000 1.059 213 D HN 1.916 nan 8.370 nan 0.000 0.428 214 G N -0.934 107.888 108.800 0.037 0.000 2.184 214 G HA2 -0.334 3.628 3.960 0.003 0.000 0.264 214 G HA3 -0.334 3.628 3.960 0.003 0.000 0.264 214 G C 0.228 175.130 174.900 0.002 0.000 0.975 214 G CA 0.712 45.826 45.100 0.023 0.000 0.642 214 G HN 0.647 nan 8.290 nan 0.000 0.536 215 Q N -0.569 119.201 119.800 -0.051 0.000 2.458 215 Q HA 0.677 5.019 4.340 0.003 0.000 0.282 215 Q C -0.749 175.177 176.000 -0.125 0.000 1.106 215 Q CA -0.794 54.961 55.803 -0.080 0.000 0.814 215 Q CB 1.936 30.599 28.738 -0.125 0.000 1.425 215 Q HN 0.463 nan 8.270 nan 0.000 0.437 216 E N 0.294 120.460 120.200 -0.056 0.000 2.317 216 E HA 0.445 4.797 4.350 0.003 0.000 0.270 216 E C -1.334 175.192 176.600 -0.123 0.000 0.885 216 E CA -0.577 55.823 56.400 -0.000 0.000 0.760 216 E CB 2.303 32.174 29.700 0.285 0.000 1.227 216 E HN 0.317 nan 8.360 nan 0.000 0.434 217 S N 1.679 117.290 115.700 -0.147 0.000 2.480 217 S HA 0.562 5.034 4.470 0.003 0.000 0.286 217 S C -1.142 173.317 174.600 -0.234 0.000 1.180 217 S CA -0.593 57.465 58.200 -0.236 0.000 1.075 217 S CB 0.118 63.223 63.200 -0.159 0.000 0.996 217 S HN 0.480 nan 8.310 nan 0.000 0.487 218 Y N -0.294 119.766 120.300 -0.401 0.000 2.677 218 Y HA 0.704 5.256 4.550 0.003 0.000 0.334 218 Y C -1.766 173.932 175.900 -0.337 0.000 1.196 218 Y CA -1.515 56.210 58.100 -0.625 0.000 1.059 218 Y CB 0.633 38.177 38.460 -1.527 0.000 1.315 218 Y HN 0.429 nan 8.280 nan 0.000 0.455 219 I N 2.520 123.087 120.570 -0.006 0.000 2.418 219 I HA 0.537 4.709 4.170 0.003 0.000 0.287 219 I C -0.777 175.467 176.117 0.211 0.000 1.008 219 I CA -0.761 60.599 61.300 0.099 0.000 1.104 219 I CB 1.996 40.043 38.000 0.078 0.000 1.264 219 I HN 0.644 nan 8.210 nan 0.000 0.438 220 K N 5.422 125.996 120.400 0.289 0.000 2.501 220 K HA 0.371 4.693 4.320 0.003 0.000 0.252 220 K C -0.626 176.178 176.600 0.339 0.000 0.934 220 K CA -0.574 55.901 56.287 0.313 0.000 0.797 220 K CB 1.267 33.970 32.500 0.339 0.000 1.270 220 K HN 0.584 nan 8.250 nan 0.000 0.431 221 N N 1.466 120.416 118.700 0.417 0.000 2.727 221 N HA -0.168 4.574 4.740 0.003 0.000 0.251 221 N C -1.480 174.386 175.510 0.594 0.000 1.040 221 N CA 0.827 54.227 53.050 0.583 0.000 0.712 221 N CB -1.430 37.274 38.487 0.363 0.000 0.912 221 N HN 0.496 nan 8.380 nan 0.000 0.545 222 C N 0.776 120.486 119.300 0.683 0.000 2.802 222 C HA 0.812 5.274 4.460 0.003 0.000 0.307 222 C C 0.091 175.495 174.990 0.691 0.000 1.222 222 C CA -0.952 58.421 59.018 0.592 0.000 1.580 222 C CB 1.486 29.437 27.740 0.350 0.000 2.119 222 C HN 0.452 nan 8.230 nan 0.000 0.479 223 Y N -0.265 120.221 120.300 0.310 0.000 2.609 223 Y HA 0.854 5.406 4.550 0.003 0.000 0.342 223 Y C -0.492 175.394 175.900 -0.024 0.000 1.058 223 Y CA -0.845 57.316 58.100 0.101 0.000 1.055 223 Y CB 1.372 39.818 38.460 -0.023 0.000 1.292 223 Y HN 0.558 nan 8.280 nan 0.000 0.476 224 S N 1.033 116.724 115.700 -0.016 0.000 2.540 224 S HA 0.361 4.833 4.470 0.003 0.000 0.275 224 S C -1.110 173.320 174.600 -0.283 0.000 1.123 224 S CA -0.700 57.419 58.200 -0.135 0.000 0.907 224 S CB 0.889 64.029 63.200 -0.099 0.000 1.081 224 S HN 1.000 nan 8.310 nan 0.000 0.476 225 N N 2.566 121.004 118.700 -0.437 0.000 2.351 225 N HA 0.259 5.001 4.740 0.003 0.000 0.254 225 N C -0.096 175.174 175.510 -0.399 0.000 1.241 225 N CA -0.262 52.331 53.050 -0.762 0.000 0.883 225 N CB 0.536 38.021 38.487 -1.671 0.000 1.202 225 N HN 0.545 nan 8.380 nan 0.000 0.512 226 A N 0.530 123.207 122.820 -0.238 0.000 2.425 226 A HA 0.417 4.739 4.320 0.003 0.000 0.249 226 A C 0.330 177.837 177.584 -0.129 0.000 1.084 226 A CA -0.037 51.908 52.037 -0.153 0.000 0.781 226 A CB -0.101 18.833 19.000 -0.111 0.000 1.019 226 A HN 0.324 nan 8.150 nan 0.000 0.490 227 T N 1.842 116.337 114.554 -0.098 0.000 2.888 227 T HA 0.389 4.741 4.350 0.003 0.000 0.301 227 T C -0.071 174.599 174.700 -0.050 0.000 1.001 227 T CA 0.139 62.200 62.100 -0.065 0.000 1.147 227 T CB 0.188 69.025 68.868 -0.051 0.000 0.931 227 T HN 0.447 nan 8.240 nan 0.000 0.541 228 V N 3.513 123.407 119.914 -0.033 0.000 2.483 228 V HA 0.532 4.653 4.120 0.003 0.000 0.297 228 V C -0.272 175.816 176.094 -0.010 0.000 1.027 228 V CA -0.738 61.548 62.300 -0.023 0.000 0.855 228 V CB 2.026 33.839 31.823 -0.017 0.000 0.995 228 V HN 0.956 nan 8.190 nan 0.000 0.424 229 S N 2.935 118.629 115.700 -0.009 0.000 2.614 229 S HA 0.432 4.904 4.470 0.003 0.000 0.288 229 S C -1.143 173.458 174.600 0.001 0.000 1.137 229 S CA -0.641 57.557 58.200 -0.003 0.000 0.992 229 S CB 1.774 64.970 63.200 -0.005 0.000 1.026 229 S HN 0.813 nan 8.310 nan 0.000 0.486 230 D N 1.588 121.992 120.400 0.006 0.000 2.412 230 D HA 0.261 4.903 4.640 0.003 0.000 0.224 230 D C 0.391 176.697 176.300 0.009 0.000 1.093 230 D CA -0.492 53.514 54.000 0.009 0.000 0.850 230 D CB 0.640 41.447 40.800 0.013 0.000 1.046 230 D HN 0.397 nan 8.370 nan 0.000 0.507 231 R N 2.043 122.548 120.500 0.007 0.000 2.356 231 R HA 0.282 4.624 4.340 0.003 0.000 0.234 231 R C 0.684 176.989 176.300 0.008 0.000 0.929 231 R CA -0.405 55.699 56.100 0.006 0.000 1.084 231 R CB 0.508 30.809 30.300 0.002 0.000 1.105 231 R HN 0.337 nan 8.270 nan 0.000 0.515 232 A N 0.852 123.679 122.820 0.011 0.000 2.561 232 A HA 0.198 4.520 4.320 0.003 0.000 0.234 232 A C 1.475 179.066 177.584 0.012 0.000 1.055 232 A CA 0.567 52.612 52.037 0.013 0.000 0.756 232 A CB 0.308 19.318 19.000 0.017 0.000 0.986 232 A HN 0.419 nan 8.150 nan 0.000 0.505 233 A N 1.891 124.718 122.820 0.011 0.000 2.019 233 A HA 0.264 4.586 4.320 0.003 0.000 0.219 233 A C 1.318 178.909 177.584 0.012 0.000 1.164 233 A CA 1.895 53.939 52.037 0.010 0.000 0.644 233 A CB -0.252 18.753 19.000 0.009 0.000 0.805 233 A HN 1.460 nan 8.150 nan 0.000 0.449 234 S N -4.254 111.454 115.700 0.014 0.000 2.570 234 S HA 0.498 4.970 4.470 0.003 0.000 0.270 234 S C 0.294 174.905 174.600 0.019 0.000 1.149 234 S CA 0.545 58.755 58.200 0.016 0.000 0.837 234 S CB 1.086 64.295 63.200 0.016 0.000 1.124 234 S HN 1.924 nan 8.310 nan 0.000 0.465 235 G N 1.430 110.243 108.800 0.020 0.000 2.198 235 G HA2 -0.138 3.824 3.960 0.003 0.000 0.260 235 G HA3 -0.138 3.824 3.960 0.003 0.000 0.260 235 G C 0.659 175.573 174.900 0.024 0.000 1.025 235 G CA 0.272 45.386 45.100 0.023 0.000 0.769 235 G HN 1.284 nan 8.290 nan 0.000 0.507 236 G N -0.583 108.230 108.800 0.022 0.000 2.559 236 G HA2 0.461 4.423 3.960 0.003 0.000 0.235 236 G HA3 0.461 4.423 3.960 0.003 0.000 0.235 236 G C 0.120 175.033 174.900 0.022 0.000 1.266 236 G CA 0.087 45.200 45.100 0.021 0.000 0.847 236 G HN 0.591 nan 8.290 nan 0.000 0.583 237 K N 0.922 121.334 120.400 0.020 0.000 2.803 237 K HA 0.496 4.818 4.320 0.003 0.000 0.229 237 K C -0.617 175.992 176.600 0.016 0.000 1.084 237 K CA -0.406 55.892 56.287 0.019 0.000 1.063 237 K CB 1.807 34.316 32.500 0.015 0.000 1.254 237 K HN 0.581 nan 8.250 nan 0.000 0.551 238 A N 1.529 124.362 122.820 0.021 0.000 2.303 238 A HA 0.851 5.173 4.320 0.003 0.000 0.320 238 A C -0.128 177.473 177.584 0.028 0.000 1.192 238 A CA -0.645 51.404 52.037 0.020 0.000 0.821 238 A CB 1.267 20.279 19.000 0.020 0.000 1.188 238 A HN 0.635 nan 8.150 nan 0.000 0.492 239 G N 0.275 109.091 108.800 0.026 0.000 2.563 239 G HA2 0.490 4.452 3.960 0.003 0.000 0.302 239 G HA3 0.490 4.452 3.960 0.003 0.000 0.302 239 G C 0.708 175.632 174.900 0.039 0.000 1.301 239 G CA 0.106 45.230 45.100 0.041 0.000 0.965 239 G HN 1.099 nan 8.290 nan 0.000 0.480 240 G N 0.088 108.924 108.800 0.060 0.000 2.422 240 G HA2 -0.095 3.867 3.960 0.003 0.000 0.218 240 G HA3 -0.095 3.867 3.960 0.003 0.000 0.218 240 G C 1.176 176.104 174.900 0.048 0.000 1.146 240 G CA 1.119 46.253 45.100 0.057 0.000 0.769 240 G HN 0.435 nan 8.290 nan 0.000 0.547 241 I N 0.159 120.771 120.570 0.069 0.000 2.899 241 I HA 0.366 4.538 4.170 0.003 0.000 0.257 241 I C 1.186 177.324 176.117 0.035 0.000 1.115 241 I CA 0.665 62.005 61.300 0.067 0.000 1.451 241 I CB -0.543 37.525 38.000 0.113 0.000 1.251 241 I HN 0.163 nan 8.210 nan 0.000 0.456 242 A N -0.229 122.612 122.820 0.034 0.000 2.414 242 A HA 0.654 4.976 4.320 0.003 0.000 0.306 242 A C 0.738 178.323 177.584 0.002 0.000 1.054 242 A CA 0.075 52.113 52.037 0.003 0.000 0.724 242 A CB 1.273 20.273 19.000 -0.001 0.000 1.267 242 A HN 0.301 nan 8.150 nan 0.000 0.418 243 G N 0.262 109.048 108.800 -0.023 0.000 2.394 243 G HA2 0.209 4.171 3.960 0.003 0.000 0.214 243 G HA3 0.209 4.171 3.960 0.003 0.000 0.214 243 G C 0.774 175.665 174.900 -0.015 0.000 1.176 243 G CA 0.930 46.020 45.100 -0.016 0.000 0.786 243 G HN 0.841 nan 8.290 nan 0.000 0.533 244 R N -0.826 119.646 120.500 -0.046 0.000 2.698 244 R HA 0.559 4.901 4.340 0.003 0.000 0.275 244 R C -1.798 174.468 176.300 -0.056 0.000 1.001 244 R CA -0.793 55.281 56.100 -0.043 0.000 0.896 244 R CB 1.638 31.901 30.300 -0.061 0.000 1.218 244 R HN -0.004 nan 8.270 nan 0.000 0.462 245 K N 3.044 123.433 120.400 -0.018 0.000 2.323 245 K HA 0.397 4.719 4.320 0.003 0.000 0.259 245 K C -1.288 175.317 176.600 0.008 0.000 0.947 245 K CA -0.663 55.619 56.287 -0.008 0.000 0.819 245 K CB 1.788 34.302 32.500 0.023 0.000 1.109 245 K HN 0.400 nan 8.250 nan 0.000 0.429 246 V N 0.866 120.791 119.914 0.017 0.000 2.919 246 V HA 0.991 5.113 4.120 0.003 0.000 0.316 246 V C 0.332 176.465 176.094 0.065 0.000 1.077 246 V CA 0.020 62.351 62.300 0.051 0.000 0.977 246 V CB 0.806 32.682 31.823 0.089 0.000 1.039 246 V HN 1.075 nan 8.190 nan 0.000 0.441 247 G N 1.227 110.067 108.800 0.066 0.000 2.860 247 G HA2 0.002 3.964 3.960 0.003 0.000 0.553 247 G HA3 0.002 3.964 3.960 0.003 0.000 0.553 247 G C -0.639 174.299 174.900 0.064 0.000 1.439 247 G CA -0.307 44.836 45.100 0.072 0.000 0.879 247 G HN 1.726 nan 8.290 nan 0.000 0.545 248 V N 1.868 121.823 119.914 0.068 0.000 2.439 248 V HA 0.775 4.897 4.120 0.003 0.000 0.282 248 V C 1.163 177.304 176.094 0.079 0.000 1.039 248 V CA 1.340 63.675 62.300 0.058 0.000 0.913 248 V CB 0.520 32.370 31.823 0.044 0.000 0.983 248 V HN 2.791 nan 8.190 nan 0.000 0.460 249 G N 3.078 111.918 108.800 0.067 0.000 2.675 249 G HA2 0.503 4.465 3.960 0.003 0.000 0.686 249 G HA3 0.503 4.465 3.960 0.003 0.000 0.686 249 G C -0.047 174.911 174.900 0.097 0.000 1.215 249 G CA -0.408 44.743 45.100 0.086 0.000 0.777 249 G HN 2.302 nan 8.290 nan 0.000 0.638 250 G N -0.649 108.240 108.800 0.149 0.000 2.539 250 G HA2 0.610 4.572 3.960 0.003 0.000 0.686 250 G HA3 0.610 4.572 3.960 0.003 0.000 0.686 250 G C -0.545 174.484 174.900 0.216 0.000 1.258 250 G CA 0.185 45.364 45.100 0.132 0.000 0.846 250 G HN 2.516 nan 8.290 nan 0.000 0.647 251 F N -1.441 118.556 119.950 0.078 0.000 2.713 251 F HA 0.873 5.402 4.527 0.003 0.000 0.311 251 F C -0.961 174.892 175.800 0.089 0.000 1.141 251 F CA -1.797 56.231 58.000 0.046 0.000 0.939 251 F CB 1.231 40.219 39.000 -0.019 0.000 1.325 251 F HN 0.560 nan 8.300 nan 0.000 0.453 252 I N 1.467 122.215 120.570 0.296 0.000 2.466 252 I HA 0.494 4.666 4.170 0.003 0.000 0.289 252 I C -1.122 175.165 176.117 0.284 0.000 1.026 252 I CA -0.439 60.997 61.300 0.226 0.000 1.078 252 I CB 2.067 40.166 38.000 0.165 0.000 1.249 252 I HN 0.798 nan 8.210 nan 0.000 0.429 253 E N 5.437 125.789 120.200 0.254 0.000 2.331 253 E HA 0.357 4.709 4.350 0.003 0.000 0.275 253 E C -0.856 175.727 176.600 -0.027 0.000 0.895 253 E CA -0.579 55.876 56.400 0.091 0.000 0.753 253 E CB 1.230 31.004 29.700 0.123 0.000 1.216 253 E HN 0.578 nan 8.360 nan 0.000 0.434 254 N N 1.054 119.510 118.700 -0.406 0.000 2.740 254 N HA -0.159 4.583 4.740 0.003 0.000 0.248 254 N C -1.604 173.863 175.510 -0.072 0.000 1.062 254 N CA 0.919 53.548 53.050 -0.701 0.000 0.704 254 N CB -1.821 36.634 38.487 -0.053 0.000 0.968 254 N HN 0.366 nan 8.380 nan 0.000 0.547 255 C N 0.600 119.881 119.300 -0.030 0.000 2.614 255 C HA 0.831 5.293 4.460 0.003 0.000 0.320 255 C C 0.108 175.483 174.990 0.642 0.000 1.200 255 C CA -0.961 58.328 59.018 0.452 0.000 1.700 255 C CB 1.137 29.077 27.740 0.333 0.000 2.275 255 C HN 0.450 nan 8.230 nan 0.000 0.492 256 Y N 0.270 120.931 120.300 0.602 0.000 2.625 256 Y HA 0.864 5.416 4.550 0.003 0.000 0.338 256 Y C -0.751 175.436 175.900 0.479 0.000 1.123 256 Y CA -0.911 57.502 58.100 0.522 0.000 1.046 256 Y CB 0.981 39.757 38.460 0.527 0.000 1.299 256 Y HN 0.921 nan 8.280 nan 0.000 0.464 257 A N 1.978 124.947 122.820 0.248 0.000 2.539 257 A HA 0.644 4.966 4.320 0.003 0.000 0.296 257 A C -1.653 176.105 177.584 0.291 0.000 1.073 257 A CA -0.323 51.761 52.037 0.079 0.000 0.700 257 A CB 0.738 19.801 19.000 0.105 0.000 1.296 257 A HN 1.432 nan 8.150 nan 0.000 0.405 258 Y N -0.545 119.697 120.300 -0.096 0.000 2.666 258 Y HA 0.531 5.083 4.550 0.003 0.000 0.260 258 Y C 0.630 176.447 175.900 -0.138 0.000 1.089 258 Y CA -0.525 57.516 58.100 -0.099 0.000 1.246 258 Y CB -0.450 37.767 38.460 -0.406 0.000 1.353 258 Y HN 0.766 nan 8.280 nan 0.000 0.558 259 G N 1.651 110.302 108.800 -0.248 0.000 2.503 259 G HA2 0.468 4.430 3.960 0.003 0.000 0.257 259 G HA3 0.468 4.430 3.960 0.003 0.000 0.257 259 G C -0.185 174.688 174.900 -0.044 0.000 1.214 259 G CA -0.248 44.740 45.100 -0.187 0.000 0.839 259 G HN 0.676 nan 8.290 nan 0.000 0.559 260 A N 0.589 123.394 122.820 -0.026 0.000 2.520 260 A HA 0.461 4.783 4.320 0.003 0.000 0.245 260 A C 0.158 177.747 177.584 0.009 0.000 1.072 260 A CA 0.014 52.059 52.037 0.013 0.000 0.761 260 A CB 0.266 19.272 19.000 0.011 0.000 1.004 260 A HN 0.906 nan 8.150 nan 0.000 0.499 261 V N 2.885 122.816 119.914 0.029 0.000 2.495 261 V HA 0.712 4.834 4.120 0.003 0.000 0.298 261 V C 0.171 176.282 176.094 0.028 0.000 1.031 261 V CA 0.093 62.408 62.300 0.026 0.000 0.871 261 V CB 1.387 33.234 31.823 0.040 0.000 0.988 261 V HN 1.252 nan 8.190 nan 0.000 0.432 262 S N 2.841 118.553 115.700 0.020 0.000 2.579 262 S HA 0.964 5.436 4.470 0.003 0.000 0.272 262 S C -0.816 173.795 174.600 0.018 0.000 1.141 262 S CA -0.355 57.857 58.200 0.020 0.000 0.843 262 S CB 2.278 65.487 63.200 0.016 0.000 1.122 262 S HN 1.583 nan 8.310 nan 0.000 0.468 263 A N 0.837 123.668 122.820 0.019 0.000 2.449 263 A HA 0.742 5.063 4.320 0.003 0.000 0.302 263 A C 0.700 178.294 177.584 0.016 0.000 1.048 263 A CA -0.606 51.442 52.037 0.018 0.000 0.708 263 A CB 1.063 20.076 19.000 0.021 0.000 1.274 263 A HN 0.837 nan 8.150 nan 0.000 0.410 264 T N 0.411 114.973 114.554 0.014 0.000 2.746 264 T HA -0.032 4.320 4.350 0.003 0.000 0.267 264 T C 0.777 175.486 174.700 0.015 0.000 1.039 264 T CA 2.063 64.171 62.100 0.013 0.000 1.142 264 T CB -0.181 68.694 68.868 0.010 0.000 0.866 264 T HN 0.628 nan 8.240 nan 0.000 0.444 265 K N -0.038 120.372 120.400 0.016 0.000 2.739 265 K HA 0.461 4.783 4.320 0.003 0.000 0.288 265 K C -0.590 176.022 176.600 0.019 0.000 1.142 265 K CA -0.137 56.160 56.287 0.017 0.000 1.060 265 K CB 0.639 33.148 32.500 0.015 0.000 1.338 265 K HN 0.329 nan 8.250 nan 0.000 0.514 266 G N 1.293 110.106 108.800 0.022 0.000 2.404 266 G HA2 0.331 4.293 3.960 0.003 0.000 0.253 266 G HA3 0.331 4.293 3.960 0.003 0.000 0.253 266 G C -1.034 173.882 174.900 0.027 0.000 1.253 266 G CA -0.311 44.803 45.100 0.024 0.000 0.917 266 G HN 0.555 nan 8.290 nan 0.000 0.480 267 G N -1.023 107.794 108.800 0.028 0.000 2.367 267 G HA2 0.660 4.622 3.960 0.003 0.000 0.314 267 G HA3 0.660 4.622 3.960 0.003 0.000 0.314 267 G C -0.965 173.956 174.900 0.034 0.000 1.130 267 G CA -0.272 44.847 45.100 0.032 0.000 0.864 267 G HN 1.215 nan 8.290 nan 0.000 0.486 268 V N 0.960 120.898 119.914 0.040 0.000 2.577 268 V HA 0.840 4.962 4.120 0.003 0.000 0.303 268 V C 0.462 176.587 176.094 0.052 0.000 1.042 268 V CA -0.454 61.872 62.300 0.043 0.000 0.872 268 V CB 1.677 33.526 31.823 0.044 0.000 0.998 268 V HN 1.078 nan 8.190 nan 0.000 0.423 269 G N 1.792 110.625 108.800 0.055 0.000 2.571 269 G HA2 0.546 4.508 3.960 0.003 0.000 0.304 269 G HA3 0.546 4.508 3.960 0.003 0.000 0.304 269 G C 0.742 175.687 174.900 0.075 0.000 1.314 269 G CA 0.077 45.215 45.100 0.063 0.000 0.975 269 G HN 0.925 nan 8.290 nan 0.000 0.485 270 G N 0.255 109.106 108.800 0.084 0.000 2.432 270 G HA2 -0.064 3.898 3.960 0.003 0.000 0.219 270 G HA3 -0.064 3.898 3.960 0.003 0.000 0.219 270 G C 1.133 176.111 174.900 0.130 0.000 1.135 270 G CA 1.002 46.170 45.100 0.114 0.000 0.767 270 G HN 0.441 nan 8.290 nan 0.000 0.550 271 I N -1.082 119.560 120.570 0.120 0.000 3.132 271 I HA 0.356 4.528 4.170 0.003 0.000 0.255 271 I C 0.055 176.237 176.117 0.108 0.000 1.118 271 I CA 0.239 61.619 61.300 0.135 0.000 1.463 271 I CB -0.288 37.807 38.000 0.158 0.000 1.356 271 I HN 0.082 nan 8.210 nan 0.000 0.463 272 L N 0.089 121.372 121.223 0.101 0.000 2.410 272 L HA 0.648 4.990 4.340 0.003 0.000 0.270 272 L C 0.731 177.644 176.870 0.071 0.000 0.983 272 L CA -0.210 54.682 54.840 0.086 0.000 0.822 272 L CB 1.778 43.904 42.059 0.111 0.000 1.285 272 L HN 0.130 nan 8.230 nan 0.000 0.409 273 G N 2.937 111.767 108.800 0.050 0.000 2.434 273 G HA2 -0.065 3.897 3.960 0.003 0.000 0.214 273 G HA3 -0.065 3.897 3.960 0.003 0.000 0.214 273 G C 0.127 175.055 174.900 0.046 0.000 1.202 273 G CA 0.675 45.801 45.100 0.043 0.000 0.788 273 G HN 0.672 nan 8.290 nan 0.000 0.539 274 Q N -0.709 119.116 119.800 0.042 0.000 2.315 274 Q HA 0.540 4.882 4.340 0.003 0.000 0.273 274 Q C -1.581 174.446 176.000 0.045 0.000 1.053 274 Q CA -0.738 55.091 55.803 0.042 0.000 0.817 274 Q CB 1.921 30.678 28.738 0.031 0.000 1.326 274 Q HN 0.223 nan 8.270 nan 0.000 0.423 275 I N 3.104 123.706 120.570 0.053 0.000 2.331 275 I HA 0.236 4.408 4.170 0.003 0.000 0.292 275 I C -0.289 175.850 176.117 0.036 0.000 0.998 275 I CA -0.756 60.572 61.300 0.046 0.000 1.267 275 I CB 1.219 39.251 38.000 0.053 0.000 1.386 275 I HN 0.618 nan 8.210 nan 0.000 0.476 276 D N 6.436 126.855 120.400 0.032 0.000 2.400 276 D HA 0.060 4.702 4.640 0.003 0.000 0.238 276 D C 0.189 176.506 176.300 0.028 0.000 1.157 276 D CA 0.029 54.048 54.000 0.031 0.000 0.889 276 D CB 0.676 41.497 40.800 0.035 0.000 1.199 276 D HN 0.189 nan 8.370 nan 0.000 0.436 277 K N 0.871 121.287 120.400 0.026 0.000 2.485 277 K HA -0.000 4.322 4.320 0.003 0.000 0.277 277 K C 0.538 177.151 176.600 0.020 0.000 0.990 277 K CA 0.320 56.620 56.287 0.022 0.000 0.994 277 K CB 0.289 32.801 32.500 0.020 0.000 0.906 277 K HN 0.470 nan 8.250 nan 0.000 0.488 278 S N -0.949 114.760 115.700 0.015 0.000 3.382 278 S HA -0.173 4.299 4.470 0.003 0.000 0.293 278 S C 0.218 174.827 174.600 0.016 0.000 1.262 278 S CA 1.181 59.389 58.200 0.013 0.000 0.969 278 S CB -1.644 61.565 63.200 0.014 0.000 1.136 278 S HN 0.701 nan 8.310 nan 0.000 0.635 279 C N 1.486 120.796 119.300 0.017 0.000 2.967 279 C HA 0.915 5.377 4.460 0.003 0.000 0.372 279 C C 0.080 175.076 174.990 0.010 0.000 1.455 279 C CA -0.202 58.828 59.018 0.021 0.000 1.638 279 C CB 1.670 29.428 27.740 0.030 0.000 2.096 279 C HN 0.775 nan 8.230 nan 0.000 0.466 280 D N -0.703 119.704 120.400 0.011 0.000 2.677 280 D HA 0.737 5.379 4.640 0.003 0.000 0.298 280 D C -1.216 175.083 176.300 -0.001 0.000 1.250 280 D CA -0.379 53.614 54.000 -0.012 0.000 0.888 280 D CB 0.974 41.755 40.800 -0.030 0.000 1.397 280 D HN 0.613 nan 8.370 nan 0.000 0.461 281 I N -1.139 119.411 120.570 -0.033 0.000 2.984 281 I HA 0.658 4.830 4.170 0.003 0.000 0.303 281 I C -1.746 174.322 176.117 -0.082 0.000 1.381 281 I CA -0.931 60.367 61.300 -0.003 0.000 0.988 281 I CB 2.022 40.049 38.000 0.044 0.000 1.307 281 I HN 0.801 nan 8.210 nan 0.000 0.460 282 A N 6.708 129.527 122.820 -0.002 0.000 2.318 282 A HA 0.842 5.164 4.320 0.003 0.000 0.324 282 A C -1.164 176.464 177.584 0.074 0.000 1.170 282 A CA -0.453 51.549 52.037 -0.060 0.000 0.810 282 A CB 0.841 19.803 19.000 -0.064 0.000 1.198 282 A HN 0.523 nan 8.150 nan 0.000 0.484 283 I N 2.065 122.687 120.570 0.087 0.000 2.418 283 I HA 0.431 4.603 4.170 0.003 0.000 0.287 283 I C -0.202 176.012 176.117 0.161 0.000 1.008 283 I CA -0.411 61.018 61.300 0.216 0.000 1.104 283 I CB 1.911 40.131 38.000 0.366 0.000 1.264 283 I HN 0.729 nan 8.210 nan 0.000 0.438 284 K N 5.603 126.042 120.400 0.066 0.000 2.427 284 K HA 0.436 4.758 4.320 0.003 0.000 0.252 284 K C -0.542 175.999 176.600 -0.099 0.000 0.931 284 K CA -0.545 55.733 56.287 -0.016 0.000 0.793 284 K CB 1.343 33.791 32.500 -0.086 0.000 1.211 284 K HN 0.639 nan 8.250 nan 0.000 0.426 285 N N 1.415 120.061 118.700 -0.090 0.000 2.667 285 N HA -0.163 4.579 4.740 0.003 0.000 0.263 285 N C -1.633 173.581 175.510 -0.493 0.000 1.038 285 N CA 0.981 53.913 53.050 -0.196 0.000 0.749 285 N CB -0.593 37.638 38.487 -0.427 0.000 0.892 285 N HN 0.447 nan 8.380 nan 0.000 0.546 286 S N -0.334 115.352 115.700 -0.024 0.000 2.627 286 S HA 0.931 5.403 4.470 0.003 0.000 0.283 286 S C -0.776 174.073 174.600 0.414 0.000 1.127 286 S CA -0.321 57.954 58.200 0.125 0.000 0.863 286 S CB 2.360 65.615 63.200 0.092 0.000 1.121 286 S HN 0.511 nan 8.310 nan 0.000 0.479 287 A N 0.759 123.900 122.820 0.534 0.000 2.520 287 A HA 0.854 5.176 4.320 0.003 0.000 0.298 287 A C -0.972 176.867 177.584 0.426 0.000 1.051 287 A CA -0.619 51.683 52.037 0.442 0.000 0.690 287 A CB 1.266 20.516 19.000 0.415 0.000 1.281 287 A HN 1.128 nan 8.150 nan 0.000 0.402 288 A N 1.089 124.081 122.820 0.287 0.000 2.274 288 A HA 0.606 4.928 4.320 0.003 0.000 0.309 288 A C -0.476 177.326 177.584 0.363 0.000 1.226 288 A CA -0.225 51.989 52.037 0.295 0.000 0.853 288 A CB 0.198 19.294 19.000 0.161 0.000 1.146 288 A HN 1.285 nan 8.150 nan 0.000 0.518 289 W N 2.744 124.215 121.300 0.284 0.000 1.832 289 W HA 0.356 5.017 4.660 0.003 0.000 0.297 289 W C -0.632 176.050 176.519 0.272 0.000 0.891 289 W CA -0.635 56.886 57.345 0.294 0.000 2.000 289 W CB 0.267 29.981 29.460 0.422 0.000 1.081 289 W HN 0.538 nan 8.180 nan 0.000 0.499 290 S N 1.456 117.402 115.700 0.412 0.000 2.549 290 S HA 0.380 4.852 4.470 0.003 0.000 0.297 290 S C 0.000 174.720 174.600 0.199 0.000 1.115 290 S CA -0.438 57.919 58.200 0.261 0.000 1.059 290 S CB 1.355 64.658 63.200 0.172 0.000 1.046 290 S HN -0.019 nan 8.310 nan 0.000 0.506 291 N N 2.052 120.846 118.700 0.157 0.000 2.513 291 N HA 0.308 5.050 4.740 0.003 0.000 0.268 291 N C -0.974 174.585 175.510 0.081 0.000 1.180 291 N CA 0.153 53.269 53.050 0.109 0.000 0.948 291 N CB 0.271 38.814 38.487 0.092 0.000 1.083 291 N HN 0.456 nan 8.380 nan 0.000 0.455 292 L N 1.515 122.779 121.223 0.068 0.000 2.381 292 L HA 0.455 4.797 4.340 0.003 0.000 0.274 292 L C -0.295 176.602 176.870 0.045 0.000 0.988 292 L CA -0.603 54.272 54.840 0.058 0.000 0.824 292 L CB 1.949 44.047 42.059 0.064 0.000 1.263 292 L HN 0.308 nan 8.230 nan 0.000 0.410 293 T N 1.338 115.915 114.554 0.039 0.000 2.890 293 T HA 0.486 4.837 4.350 0.003 0.000 0.295 293 T C 0.093 174.810 174.700 0.029 0.000 0.993 293 T CA -0.613 61.506 62.100 0.032 0.000 0.979 293 T CB 1.787 70.671 68.868 0.027 0.000 0.967 293 T HN 0.724 nan 8.240 nan 0.000 0.441 294 G N 1.689 110.506 108.800 0.029 0.000 2.335 294 G HA2 0.485 4.447 3.960 0.003 0.000 0.314 294 G HA3 0.485 4.447 3.960 0.003 0.000 0.314 294 G C 0.826 175.739 174.900 0.022 0.000 1.129 294 G CA -0.563 44.553 45.100 0.027 0.000 0.912 294 G HN 0.606 nan 8.290 nan 0.000 0.443 295 V N 2.435 122.360 119.914 0.019 0.000 2.255 295 V HA -0.076 4.046 4.120 0.003 0.000 0.243 295 V C 1.530 177.633 176.094 0.016 0.000 1.038 295 V CA 1.151 63.461 62.300 0.016 0.000 1.008 295 V CB -0.347 31.484 31.823 0.014 0.000 0.645 295 V HN 0.672 nan 8.190 nan 0.000 0.449 296 D N -0.104 120.305 120.400 0.016 0.000 2.399 296 D HA 0.150 4.792 4.640 0.003 0.000 0.241 296 D C 1.136 177.446 176.300 0.017 0.000 1.133 296 D CA 0.564 54.573 54.000 0.015 0.000 0.890 296 D CB 1.832 42.641 40.800 0.015 0.000 1.201 296 D HN 0.179 nan 8.370 nan 0.000 0.432 297 A N 2.615 125.445 122.820 0.016 0.000 2.076 297 A HA -0.179 4.142 4.320 0.003 0.000 0.220 297 A C 2.016 179.611 177.584 0.019 0.000 1.160 297 A CA 1.837 53.884 52.037 0.017 0.000 0.653 297 A CB -0.395 18.614 19.000 0.015 0.000 0.801 297 A HN 0.597 nan 8.150 nan 0.000 0.455 298 S N -0.527 115.184 115.700 0.018 0.000 2.603 298 S HA 0.121 4.593 4.470 0.003 0.000 0.220 298 S C 0.814 175.427 174.600 0.022 0.000 0.967 298 S CA 0.358 58.570 58.200 0.019 0.000 0.920 298 S CB -0.419 62.792 63.200 0.018 0.000 0.773 298 S HN 0.317 nan 8.310 nan 0.000 0.529 299 S N 2.709 118.423 115.700 0.023 0.000 2.584 299 S HA 0.402 4.873 4.470 0.003 0.000 0.270 299 S C 0.408 175.027 174.600 0.032 0.000 1.346 299 S CA -0.020 58.196 58.200 0.027 0.000 1.018 299 S CB 0.764 63.980 63.200 0.027 0.000 0.899 299 S HN 0.721 nan 8.310 nan 0.000 0.542 300 T N -1.136 113.438 114.554 0.034 0.000 2.841 300 T HA 0.674 5.025 4.350 0.003 0.000 0.283 300 T C -0.817 173.912 174.700 0.048 0.000 1.000 300 T CA -0.763 61.361 62.100 0.040 0.000 0.977 300 T CB 1.017 69.905 68.868 0.034 0.000 0.979 300 T HN 0.256 nan 8.240 nan 0.000 0.446 301 V N 2.250 122.205 119.914 0.068 0.000 2.483 301 V HA 0.804 4.926 4.120 0.003 0.000 0.297 301 V C 0.529 176.707 176.094 0.140 0.000 1.027 301 V CA -0.637 61.714 62.300 0.085 0.000 0.855 301 V CB 1.659 33.528 31.823 0.077 0.000 0.995 301 V HN 1.279 nan 8.190 nan 0.000 0.424 302 G N 3.072 111.933 108.800 0.102 0.000 2.513 302 G HA2 0.504 4.466 3.960 0.003 0.000 0.317 302 G HA3 0.504 4.466 3.960 0.003 0.000 0.317 302 G C 0.382 175.362 174.900 0.133 0.000 1.277 302 G CA -0.661 44.489 45.100 0.085 0.000 0.955 302 G HN 0.648 nan 8.290 nan 0.000 0.484 303 R N 1.196 121.854 120.500 0.265 0.000 2.105 303 R HA -0.102 4.240 4.340 0.003 0.000 0.239 303 R C 1.632 177.936 176.300 0.007 0.000 1.135 303 R CA 1.156 57.307 56.100 0.084 0.000 0.967 303 R CB -0.060 30.250 30.300 0.017 0.000 0.861 303 R HN 0.479 nan 8.270 nan 0.000 0.442 304 I N -0.513 120.002 120.570 -0.092 0.000 2.900 304 I HA 0.071 4.243 4.170 0.003 0.000 0.251 304 I C 0.780 176.914 176.117 0.029 0.000 1.102 304 I CA 0.686 61.949 61.300 -0.061 0.000 1.457 304 I CB -0.240 37.644 38.000 -0.194 0.000 1.285 304 I HN -0.203 nan 8.210 nan 0.000 0.459 305 V N 0.626 120.552 119.914 0.020 0.000 2.656 305 V HA 0.614 4.736 4.120 0.003 0.000 0.307 305 V C 0.958 177.074 176.094 0.037 0.000 1.051 305 V CA -0.325 62.018 62.300 0.071 0.000 0.893 305 V CB 1.587 33.492 31.823 0.137 0.000 0.999 305 V HN 0.373 nan 8.190 nan 0.000 0.426 306 G N 2.909 111.737 108.800 0.047 0.000 2.595 306 G HA2 0.289 4.251 3.960 0.003 0.000 0.213 306 G HA3 0.289 4.251 3.960 0.003 0.000 0.213 306 G C 0.190 175.110 174.900 0.033 0.000 1.141 306 G CA 0.408 45.529 45.100 0.035 0.000 0.806 306 G HN 0.548 nan 8.290 nan 0.000 0.530 307 V N -0.396 119.544 119.914 0.044 0.000 2.808 307 V HA 0.502 4.624 4.120 0.003 0.000 0.308 307 V C 0.272 176.396 176.094 0.050 0.000 1.099 307 V CA -0.585 61.740 62.300 0.040 0.000 0.920 307 V CB 1.591 33.436 31.823 0.036 0.000 1.014 307 V HN 0.237 nan 8.190 nan 0.000 0.425 308 S N 1.609 117.335 115.700 0.043 0.000 3.581 308 S HA -0.251 4.221 4.470 0.003 0.000 0.354 308 S C 1.555 176.196 174.600 0.067 0.000 1.059 308 S CA 0.992 59.219 58.200 0.045 0.000 1.060 308 S CB -0.959 62.264 63.200 0.038 0.000 0.908 308 S HN 1.535 nan 8.310 nan 0.000 0.475 309 A N 1.129 124.001 122.820 0.085 0.000 2.019 309 A HA -0.061 4.261 4.320 0.003 0.000 0.219 309 A C 2.163 179.843 177.584 0.160 0.000 1.164 309 A CA 1.870 53.999 52.037 0.155 0.000 0.644 309 A CB -0.788 18.293 19.000 0.136 0.000 0.805 309 A HN 1.410 nan 8.150 nan 0.000 0.449 310 S N -0.187 115.561 115.700 0.079 0.000 2.500 310 S HA -0.015 4.457 4.470 0.003 0.000 0.239 310 S C 1.509 176.105 174.600 -0.006 0.000 0.989 310 S CA 1.168 59.391 58.200 0.039 0.000 0.951 310 S CB -0.615 62.599 63.200 0.023 0.000 0.759 310 S HN 0.498 nan 8.310 nan 0.000 0.523 311 L N 0.916 122.139 121.223 0.001 0.000 2.492 311 L HA 0.271 4.613 4.340 0.003 0.000 0.223 311 L C 1.538 178.345 176.870 -0.105 0.000 1.132 311 L CA 0.130 54.950 54.840 -0.035 0.000 0.850 311 L CB -0.766 41.289 42.059 -0.006 0.000 0.966 311 L HN 0.442 nan 8.230 nan 0.000 0.454 312 G N -0.789 107.911 108.800 -0.168 0.000 2.462 312 G HA2 0.361 4.323 3.960 0.003 0.000 0.319 312 G HA3 0.361 4.323 3.960 0.003 0.000 0.319 312 G C -0.867 173.493 174.900 -0.900 0.000 1.171 312 G CA -0.194 44.605 45.100 -0.502 0.000 0.920 312 G HN -0.029 nan 8.290 nan 0.000 0.499 313 S N -0.367 114.752 115.700 -0.968 0.000 2.478 313 S HA 0.709 5.181 4.470 0.003 0.000 0.312 313 S C -1.478 172.604 174.600 -0.864 0.000 1.094 313 S CA -0.667 57.077 58.200 -0.759 0.000 1.081 313 S CB 0.435 63.418 63.200 -0.362 0.000 1.007 313 S HN 0.385 nan 8.310 nan 0.000 0.475 314 Y N 1.841 122.005 120.300 -0.226 0.000 2.499 314 Y HA 0.659 5.211 4.550 0.003 0.000 0.347 314 Y C 0.084 175.918 175.900 -0.109 0.000 0.987 314 Y CA -1.018 56.963 58.100 -0.198 0.000 1.044 314 Y CB 1.790 39.974 38.460 -0.460 0.000 1.245 314 Y HN 0.724 nan 8.280 nan 0.000 0.461 315 E N 1.423 121.684 120.200 0.102 0.000 2.304 315 E HA 0.341 4.693 4.350 0.003 0.000 0.277 315 E C -1.315 175.298 176.600 0.022 0.000 0.898 315 E CA -0.666 55.761 56.400 0.046 0.000 0.764 315 E CB 0.859 30.559 29.700 0.001 0.000 1.216 315 E HN 0.826 nan 8.360 nan 0.000 0.419 316 N N 1.912 120.596 118.700 -0.026 0.000 2.696 316 N HA -0.189 4.553 4.740 0.003 0.000 0.256 316 N C -1.293 173.930 175.510 -0.478 0.000 1.031 316 N CA 0.421 53.381 53.050 -0.151 0.000 0.730 316 N CB -1.318 37.267 38.487 0.164 0.000 0.894 316 N HN 0.277 nan 8.380 nan 0.000 0.544 317 C N 1.596 120.548 119.300 -0.579 0.000 2.322 317 C HA 0.567 5.029 4.460 0.003 0.000 0.324 317 C C 0.091 174.629 174.990 -0.753 0.000 1.284 317 C CA -0.599 58.158 59.018 -0.434 0.000 1.606 317 C CB -0.461 27.278 27.740 -0.002 0.000 2.251 317 C HN 0.322 nan 8.230 nan 0.000 0.502 318 Y N 1.085 121.415 120.300 0.051 0.000 2.598 318 Y HA 0.768 5.320 4.550 0.003 0.000 0.340 318 Y C 0.284 176.152 175.900 -0.054 0.000 1.038 318 Y CA -0.899 57.186 58.100 -0.026 0.000 1.100 318 Y CB 1.302 39.741 38.460 -0.034 0.000 1.281 318 Y HN 0.746 nan 8.280 nan 0.000 0.488 319 A N 0.198 123.046 122.820 0.046 0.000 2.486 319 A HA 0.512 4.834 4.320 0.003 0.000 0.300 319 A C -1.128 176.365 177.584 -0.153 0.000 1.048 319 A CA -0.845 51.170 52.037 -0.036 0.000 0.696 319 A CB 0.719 19.689 19.000 -0.051 0.000 1.278 319 A HN 0.989 nan 8.150 nan 0.000 0.405 320 C N 2.953 122.081 119.300 -0.288 0.000 2.634 320 C HA 0.200 4.662 4.460 0.003 0.000 0.418 320 C C 1.823 176.680 174.990 -0.223 0.000 1.373 320 C CA 0.748 59.487 59.018 -0.464 0.000 1.756 320 C CB -0.753 26.510 27.740 -0.795 0.000 2.589 320 C HN 1.035 nan 8.230 nan 0.000 0.602 321 E N 2.985 123.063 120.200 -0.204 0.000 2.265 321 E HA -0.156 4.196 4.350 0.003 0.000 0.196 321 E C 1.467 178.021 176.600 -0.076 0.000 0.996 321 E CA 1.573 57.899 56.400 -0.123 0.000 0.832 321 E CB -0.124 29.505 29.700 -0.118 0.000 0.756 321 E HN 0.825 nan 8.360 nan 0.000 0.491 322 S N 1.115 116.781 115.700 -0.057 0.000 2.556 322 S HA 0.125 4.597 4.470 0.003 0.000 0.216 322 S C 1.172 175.807 174.600 0.058 0.000 0.970 322 S CA -0.481 57.725 58.200 0.009 0.000 0.912 322 S CB -0.817 62.407 63.200 0.040 0.000 0.790 322 S HN 0.442 nan 8.310 nan 0.000 0.504 323 I N -0.012 120.593 120.570 0.059 0.000 2.836 323 I HA 0.448 4.620 4.170 0.003 0.000 0.285 323 I C -0.589 175.561 176.117 0.054 0.000 1.174 323 I CA -0.845 60.517 61.300 0.102 0.000 1.405 323 I CB 0.649 38.724 38.000 0.125 0.000 1.385 323 I HN -0.145 nan 8.210 nan 0.000 0.594 324 V N 6.653 126.606 119.914 0.065 0.000 2.398 324 V HA 0.420 4.542 4.120 0.003 0.000 0.286 324 V C 0.171 176.286 176.094 0.035 0.000 1.026 324 V CA -0.541 61.782 62.300 0.039 0.000 0.868 324 V CB 1.214 33.063 31.823 0.043 0.000 0.982 324 V HN 0.541 nan 8.190 nan 0.000 0.443 325 L N 5.455 126.687 121.223 0.014 0.000 2.313 325 L HA 0.674 5.016 4.340 0.003 0.000 0.283 325 L C -0.200 176.678 176.870 0.014 0.000 1.013 325 L CA -0.543 54.306 54.840 0.014 0.000 0.816 325 L CB 1.401 43.455 42.059 -0.009 0.000 1.236 325 L HN 0.516 nan 8.230 nan 0.000 0.419 326 K N 2.803 123.217 120.400 0.023 0.000 2.468 326 K HA 0.732 5.054 4.320 0.003 0.000 0.252 326 K C -1.531 175.084 176.600 0.024 0.000 0.932 326 K CA -0.753 55.546 56.287 0.020 0.000 0.794 326 K CB 3.347 35.859 32.500 0.020 0.000 1.241 326 K HN 0.236 nan 8.250 nan 0.000 0.428 327 V N 2.919 122.846 119.914 0.022 0.000 2.525 327 V HA 0.180 4.302 4.120 0.003 0.000 0.299 327 V C -0.006 176.099 176.094 0.019 0.000 1.034 327 V CA -0.763 61.551 62.300 0.023 0.000 0.863 327 V CB 1.327 33.166 31.823 0.027 0.000 0.999 327 V HN 0.970 nan 8.190 nan 0.000 0.423 328 N N 3.860 122.571 118.700 0.017 0.000 2.727 328 N HA -0.223 4.518 4.740 0.003 0.000 0.249 328 N C 0.700 176.218 175.510 0.013 0.000 1.048 328 N CA 1.454 54.512 53.050 0.015 0.000 0.714 328 N CB -0.855 37.640 38.487 0.014 0.000 0.959 328 N HN 1.005 nan 8.380 nan 0.000 0.544 329 E N -4.817 115.392 120.200 0.014 0.000 3.799 329 E HA -0.285 4.067 4.350 0.003 0.000 0.320 329 E C 0.159 176.766 176.600 0.011 0.000 0.760 329 E CA 1.519 57.927 56.400 0.013 0.000 1.153 329 E CB -1.806 27.901 29.700 0.011 0.000 1.589 329 E HN 0.859 nan 8.360 nan 0.000 0.448 330 K N 1.654 122.061 120.400 0.012 0.000 2.183 330 K HA 0.455 4.776 4.320 0.003 0.000 0.274 330 K C 0.079 176.684 176.600 0.009 0.000 1.009 330 K CA 0.136 56.429 56.287 0.009 0.000 0.888 330 K CB 0.630 33.136 32.500 0.009 0.000 1.078 330 K HN 0.247 nan 8.250 nan 0.000 0.459 331 T N -0.421 114.137 114.554 0.006 0.000 2.901 331 T HA 0.519 4.871 4.350 0.003 0.000 0.301 331 T C 0.538 175.236 174.700 -0.003 0.000 1.012 331 T CA -0.362 61.740 62.100 0.002 0.000 1.135 331 T CB -0.558 68.310 68.868 -0.000 0.000 0.936 331 T HN 0.798 nan 8.240 nan 0.000 0.539 332 I N 0.062 120.626 120.570 -0.009 0.000 2.693 332 I HA 0.736 4.908 4.170 0.003 0.000 0.303 332 I C -0.268 175.821 176.117 -0.048 0.000 1.025 332 I CA -1.150 60.139 61.300 -0.018 0.000 1.086 332 I CB 2.507 40.505 38.000 -0.004 0.000 1.268 332 I HN 0.740 nan 8.210 nan 0.000 0.440 333 T N 1.952 116.469 114.554 -0.061 0.000 2.791 333 T HA 0.787 5.139 4.350 0.003 0.000 0.288 333 T C -0.196 174.414 174.700 -0.150 0.000 0.999 333 T CA -0.625 61.420 62.100 -0.092 0.000 0.952 333 T CB 1.236 70.068 68.868 -0.060 0.000 0.938 333 T HN 0.918 nan 8.240 nan 0.000 0.444 334 A N 3.375 126.034 122.820 -0.267 0.000 2.310 334 A HA 0.728 5.050 4.320 0.003 0.000 0.299 334 A C 0.638 178.057 177.584 -0.275 0.000 1.147 334 A CA -0.811 50.920 52.037 -0.510 0.000 0.818 334 A CB 0.369 18.792 19.000 -0.961 0.000 1.096 334 A HN 1.178 nan 8.150 nan 0.000 0.495 335 S N 2.005 117.614 115.700 -0.151 0.000 2.578 335 S HA 0.469 4.940 4.470 0.003 0.000 0.283 335 S C -0.596 174.002 174.600 -0.004 0.000 1.195 335 S CA -0.879 57.297 58.200 -0.039 0.000 1.050 335 S CB 0.962 64.172 63.200 0.017 0.000 1.012 335 S HN 0.593 nan 8.310 nan 0.000 0.511 336 D N 2.073 122.466 120.400 -0.011 0.000 2.455 336 D HA 0.288 4.929 4.640 0.003 0.000 0.241 336 D C 0.370 176.693 176.300 0.038 0.000 1.138 336 D CA 0.521 54.520 54.000 -0.002 0.000 0.877 336 D CB 0.420 41.221 40.800 0.002 0.000 1.187 336 D HN 0.809 nan 8.370 nan 0.000 0.451 337 E N -1.367 118.858 120.200 0.042 0.000 2.390 337 E HA 0.395 4.747 4.350 0.003 0.000 0.280 337 E C -0.700 176.037 176.600 0.230 0.000 0.992 337 E CA -0.792 55.687 56.400 0.131 0.000 0.790 337 E CB 0.933 30.740 29.700 0.179 0.000 1.248 337 E HN 0.172 nan 8.360 nan 0.000 0.447 338 S N 0.255 116.124 115.700 0.283 0.000 2.578 338 S HA 0.313 4.785 4.470 0.003 0.000 0.228 338 S C 0.179 174.927 174.600 0.247 0.000 1.022 338 S CA -0.217 58.175 58.200 0.320 0.000 0.967 338 S CB 0.297 63.590 63.200 0.156 0.000 0.914 338 S HN 0.338 nan 8.310 nan 0.000 0.515 339 S N 0.700 116.512 115.700 0.187 0.000 2.627 339 S HA 0.839 5.311 4.470 0.003 0.000 0.283 339 S C -0.960 173.651 174.600 0.018 0.000 1.127 339 S CA -0.611 57.573 58.200 -0.027 0.000 0.863 339 S CB 1.824 65.027 63.200 0.004 0.000 1.121 339 S HN 0.615 nan 8.310 nan 0.000 0.479 340 A N 0.776 123.560 122.820 -0.060 0.000 2.304 340 A HA 0.633 4.955 4.320 0.003 0.000 0.323 340 A C 0.863 178.472 177.584 0.043 0.000 1.195 340 A CA -0.240 51.829 52.037 0.054 0.000 0.826 340 A CB 0.823 19.863 19.000 0.066 0.000 1.184 340 A HN 0.844 nan 8.150 nan 0.000 0.496 341 T N 0.845 115.429 114.554 0.050 0.000 3.037 341 T HA 0.404 4.756 4.350 0.003 0.000 0.252 341 T C 0.883 175.601 174.700 0.029 0.000 1.073 341 T CA 1.488 63.609 62.100 0.034 0.000 1.091 341 T CB -0.161 68.728 68.868 0.036 0.000 0.935 341 T HN 1.074 nan 8.240 nan 0.000 0.488 342 G N -0.448 108.372 108.800 0.032 0.000 3.214 342 G HA2 0.385 4.347 3.960 0.003 0.000 0.188 342 G HA3 0.385 4.347 3.960 0.003 0.000 0.188 342 G C 0.599 175.513 174.900 0.024 0.000 1.126 342 G CA 0.543 45.658 45.100 0.025 0.000 0.796 342 G HN 0.010 nan 8.290 nan 0.000 0.631 343 T N 0.038 114.602 114.554 0.016 0.000 2.942 343 T HA 0.140 4.492 4.350 0.003 0.000 0.265 343 T C 1.307 176.010 174.700 0.006 0.000 1.062 343 T CA 1.881 63.991 62.100 0.017 0.000 1.139 343 T CB -0.506 68.374 68.868 0.019 0.000 0.883 343 T HN 0.791 nan 8.240 nan 0.000 0.468 344 T N -0.719 113.809 114.554 -0.043 0.000 2.945 344 T HA 0.643 4.995 4.350 0.003 0.000 0.286 344 T C -1.122 173.492 174.700 -0.143 0.000 1.025 344 T CA -0.917 61.108 62.100 -0.126 0.000 1.039 344 T CB 1.661 70.376 68.868 -0.256 0.000 1.068 344 T HN 0.038 nan 8.240 nan 0.000 0.497 345 F N 1.436 121.158 119.950 -0.380 0.000 2.539 345 F HA 0.493 5.022 4.527 0.003 0.000 0.318 345 F C 0.169 175.736 175.800 -0.387 0.000 1.135 345 F CA -1.362 56.386 58.000 -0.420 0.000 0.915 345 F CB 1.611 40.285 39.000 -0.543 0.000 1.176 345 F HN 0.754 nan 8.300 nan 0.000 0.440 346 H N 3.748 122.396 119.070 -0.703 0.000 2.740 346 H HA 0.338 4.895 4.556 0.003 0.000 0.265 346 H C 1.399 176.254 175.328 -0.788 0.000 0.978 346 H CA 0.515 56.217 56.048 -0.576 0.000 1.198 346 H CB 0.286 29.881 29.762 -0.278 0.000 1.467 346 H HN 0.855 nan 8.280 nan 0.000 0.511 347 G N 0.840 108.843 108.800 -1.328 0.000 2.641 347 G HA2 -0.280 3.682 3.960 0.003 0.000 0.254 347 G HA3 -0.280 3.682 3.960 0.003 0.000 0.254 347 G C -0.441 174.289 174.900 -0.283 0.000 1.315 347 G CA 0.065 44.699 45.100 -0.777 0.000 0.907 347 G HN 0.220 nan 8.290 nan 0.000 0.572 348 V N 0.914 120.740 119.914 -0.147 0.000 2.448 348 V HA 0.695 4.817 4.120 0.003 0.000 0.295 348 V C 1.012 177.140 176.094 0.057 0.000 1.025 348 V CA -0.042 62.262 62.300 0.006 0.000 0.859 348 V CB 1.097 32.990 31.823 0.116 0.000 0.988 348 V HN 1.915 nan 8.190 nan 0.000 0.431 349 A N 5.731 128.547 122.820 -0.006 0.000 2.462 349 A HA 0.612 4.933 4.320 0.003 0.000 0.243 349 A C 0.061 177.611 177.584 -0.055 0.000 1.076 349 A CA -0.006 52.004 52.037 -0.045 0.000 0.773 349 A CB 0.230 19.185 19.000 -0.074 0.000 1.010 349 A HN 0.678 nan 8.150 nan 0.000 0.493 350 K N 0.920 121.240 120.400 -0.132 0.000 2.482 350 K HA 0.459 4.781 4.320 0.003 0.000 0.257 350 K C -0.044 176.391 176.600 -0.274 0.000 0.969 350 K CA -0.441 55.719 56.287 -0.212 0.000 0.842 350 K CB 1.988 34.310 32.500 -0.296 0.000 1.359 350 K HN 0.874 nan 8.250 nan 0.000 0.441 351 S N -0.201 115.344 115.700 -0.258 0.000 2.600 351 S HA 0.253 4.725 4.470 0.003 0.000 0.265 351 S C 1.339 175.714 174.600 -0.375 0.000 1.325 351 S CA 0.146 58.191 58.200 -0.258 0.000 1.002 351 S CB 1.075 64.164 63.200 -0.186 0.000 0.921 351 S HN 0.626 nan 8.310 nan 0.000 0.554 352 A N 0.582 123.208 122.820 -0.324 0.000 1.908 352 A HA -0.146 4.176 4.320 0.003 0.000 0.218 352 A C 2.172 179.611 177.584 -0.241 0.000 1.181 352 A CA 1.830 53.676 52.037 -0.319 0.000 0.627 352 A CB -1.237 17.762 19.000 -0.002 0.000 0.818 352 A HN 1.013 nan 8.150 nan 0.000 0.445 353 E N -0.228 119.859 120.200 -0.188 0.000 2.077 353 E HA -0.230 4.122 4.350 0.003 0.000 0.193 353 E C 1.917 178.386 176.600 -0.219 0.000 0.989 353 E CA 1.381 57.680 56.400 -0.169 0.000 0.800 353 E CB -0.141 29.477 29.700 -0.135 0.000 0.746 353 E HN 0.754 nan 8.360 nan 0.000 0.452 354 E N 0.547 120.595 120.200 -0.253 0.000 2.058 354 E HA -0.191 4.161 4.350 0.003 0.000 0.194 354 E C 2.297 178.669 176.600 -0.380 0.000 0.997 354 E CA 1.146 57.370 56.400 -0.294 0.000 0.801 354 E CB -0.090 29.436 29.700 -0.291 0.000 0.746 354 E HN 0.309 nan 8.360 nan 0.000 0.450 355 L N 0.334 121.282 121.223 -0.457 0.000 2.083 355 L HA -0.130 4.212 4.340 0.003 0.000 0.209 355 L C 2.548 179.130 176.870 -0.480 0.000 1.083 355 L CA 1.142 55.654 54.840 -0.547 0.000 0.752 355 L CB -0.710 40.861 42.059 -0.814 0.000 0.899 355 L HN 0.282 nan 8.230 nan 0.000 0.433 356 G N -0.145 108.455 108.800 -0.333 0.000 2.446 356 G HA2 -0.280 3.681 3.960 0.003 0.000 0.217 356 G HA3 -0.280 3.681 3.960 0.003 0.000 0.217 356 G C 1.398 176.092 174.900 -0.343 0.000 1.168 356 G CA 0.733 45.663 45.100 -0.282 0.000 0.771 356 G HN 0.337 nan 8.290 nan 0.000 0.551 357 N N 0.518 119.034 118.700 -0.307 0.000 2.188 357 N HA -0.031 4.711 4.740 0.003 0.000 0.184 357 N C 2.299 177.586 175.510 -0.373 0.000 1.018 357 N CA 0.838 53.719 53.050 -0.282 0.000 0.858 357 N CB -0.114 38.244 38.487 -0.215 0.000 0.989 357 N HN 0.337 nan 8.380 nan 0.000 0.426 358 I N 1.257 121.547 120.570 -0.467 0.000 2.142 358 I HA -0.239 3.933 4.170 0.003 0.000 0.240 358 I C 2.154 177.665 176.117 -1.009 0.000 1.078 358 I CA 1.020 61.986 61.300 -0.557 0.000 1.343 358 I CB -0.196 37.478 38.000 -0.543 0.000 1.046 358 I HN 0.019 nan 8.210 nan 0.000 0.405 359 I N -0.108 119.702 120.570 -1.267 0.000 2.179 359 I HA -0.254 3.918 4.170 0.003 0.000 0.242 359 I C 2.493 177.781 176.117 -1.382 0.000 1.088 359 I CA 1.186 61.273 61.300 -2.022 0.000 1.357 359 I CB -0.338 36.699 38.000 -1.606 0.000 1.051 359 I HN 0.011 nan 8.210 nan 0.000 0.409 360 V N 1.075 120.554 119.914 -0.724 0.000 2.407 360 V HA -0.285 3.837 4.120 0.003 0.000 0.248 360 V C 2.643 178.640 176.094 -0.163 0.000 1.055 360 V CA 1.894 64.016 62.300 -0.295 0.000 1.049 360 V CB -1.006 30.734 31.823 -0.138 0.000 0.662 360 V HN 0.513 nan 8.190 nan 0.000 0.455 361 A N -0.890 121.786 122.820 -0.239 0.000 2.125 361 A HA -0.198 4.124 4.320 0.003 0.000 0.219 361 A C 1.858 179.517 177.584 0.125 0.000 1.156 361 A CA 1.286 53.288 52.037 -0.058 0.000 0.671 361 A CB -0.634 18.319 19.000 -0.078 0.000 0.794 361 A HN 0.671 nan 8.150 nan 0.000 0.459 362 W N -0.409 120.873 121.300 -0.031 0.000 2.325 362 W HA -0.046 4.616 4.660 0.003 0.000 0.299 362 W C 0.741 177.393 176.519 0.223 0.000 1.215 362 W CA 1.307 58.692 57.345 0.068 0.000 1.244 362 W CB -0.621 28.844 29.460 0.008 0.000 1.140 362 W HN 0.491 nan 8.180 nan 0.000 0.523 363 N N -1.865 117.174 118.700 0.564 0.000 3.112 363 N HA 0.116 4.858 4.740 0.003 0.000 0.231 363 N C -2.541 173.218 175.510 0.415 0.000 1.385 363 N CA -1.190 52.138 53.050 0.463 0.000 0.790 363 N CB 0.946 39.709 38.487 0.461 0.000 1.563 363 N HN -0.347 nan 8.380 nan 0.000 0.613 364 P HA 0.042 nan 4.420 nan 0.000 0.225 364 P C 0.652 178.053 177.300 0.168 0.000 1.148 364 P CA 0.747 63.962 63.100 0.192 0.000 0.779 364 P CB 0.355 32.126 31.700 0.118 0.000 0.780 365 N N -1.088 117.706 118.700 0.156 0.000 2.457 365 N HA -0.050 4.692 4.740 0.003 0.000 0.180 365 N C 1.370 176.946 175.510 0.110 0.000 1.050 365 N CA 0.633 53.754 53.050 0.119 0.000 0.906 365 N CB -0.287 38.259 38.487 0.098 0.000 0.968 365 N HN 0.202 nan 8.380 nan 0.000 0.445 366 L N -1.373 119.917 121.223 0.111 0.000 2.435 366 L HA 0.349 4.691 4.340 0.003 0.000 0.195 366 L C -0.216 176.648 176.870 -0.010 0.000 1.072 366 L CA 0.452 55.260 54.840 -0.053 0.000 0.833 366 L CB -0.115 41.780 42.059 -0.273 0.000 1.081 366 L HN -0.071 nan 8.230 nan 0.000 0.485 367 W N 1.772 123.164 121.300 0.153 0.000 2.303 367 W HA 0.507 5.169 4.660 0.003 0.000 0.334 367 W C 0.019 176.575 176.519 0.062 0.000 1.197 367 W CA -0.356 57.087 57.345 0.164 0.000 1.262 367 W CB 0.619 30.170 29.460 0.151 0.000 1.153 367 W HN 0.006 nan 8.180 nan 0.000 0.596 368 K N 0.484 121.055 120.400 0.286 0.000 2.536 368 K HA 0.551 4.873 4.320 0.003 0.000 0.269 368 K C -1.155 175.476 176.600 0.051 0.000 0.965 368 K CA -1.249 55.112 56.287 0.123 0.000 0.860 368 K CB 1.595 34.142 32.500 0.078 0.000 1.423 368 K HN 0.269 nan 8.250 nan 0.000 0.438 369 K N 0.729 121.123 120.400 -0.009 0.000 2.350 369 K HA 0.213 4.534 4.320 0.003 0.000 0.279 369 K C 0.251 176.817 176.600 -0.056 0.000 1.027 369 K CA -0.222 56.029 56.287 -0.060 0.000 0.969 369 K CB 1.065 33.520 32.500 -0.076 0.000 0.954 369 K HN 0.764 nan 8.250 nan 0.000 0.474 370 G N 0.177 108.925 108.800 -0.087 0.000 2.451 370 G HA2 0.090 4.051 3.960 0.003 0.000 0.303 370 G HA3 0.090 4.051 3.960 0.003 0.000 0.303 370 G C 1.078 175.931 174.900 -0.078 0.000 1.166 370 G CA -0.562 44.492 45.100 -0.076 0.000 0.884 370 G HN 0.670 nan 8.290 nan 0.000 0.514 371 T N -1.168 113.355 114.554 -0.052 0.000 2.881 371 T HA -0.178 4.174 4.350 0.003 0.000 0.270 371 T C 1.582 176.241 174.700 -0.067 0.000 1.068 371 T CA 1.454 63.525 62.100 -0.048 0.000 1.131 371 T CB -0.188 68.665 68.868 -0.025 0.000 0.871 371 T HN 0.539 nan 8.240 nan 0.000 0.479 372 N N 1.194 119.849 118.700 -0.076 0.000 2.314 372 N HA 0.298 5.040 4.740 0.003 0.000 0.200 372 N C 1.440 176.781 175.510 -0.280 0.000 1.135 372 N CA 0.469 53.451 53.050 -0.113 0.000 0.835 372 N CB -0.180 38.291 38.487 -0.025 0.000 0.989 372 N HN 0.636 nan 8.380 nan 0.000 0.478 373 G N -0.992 107.641 108.800 -0.277 0.000 2.258 373 G HA2 -0.276 3.686 3.960 0.003 0.000 0.233 373 G HA3 -0.276 3.686 3.960 0.003 0.000 0.233 373 G C -0.612 173.973 174.900 -0.525 0.000 1.006 373 G CA -0.056 44.824 45.100 -0.367 0.000 0.620 373 G HN 0.360 nan 8.290 nan 0.000 0.511 374 Y N 2.243 122.242 120.300 -0.502 0.000 2.365 374 Y HA 0.517 5.069 4.550 0.003 0.000 0.340 374 Y C -1.873 173.762 175.900 -0.441 0.000 1.016 374 Y CA -2.349 55.291 58.100 -0.766 0.000 1.196 374 Y CB 1.050 38.818 38.460 -1.154 0.000 1.167 374 Y HN 0.001 nan 8.280 nan 0.000 0.509 375 P HA 0.191 nan 4.420 nan 0.000 0.271 375 P C -0.376 176.851 177.300 -0.121 0.000 1.218 375 P CA 0.095 63.118 63.100 -0.129 0.000 0.780 375 P CB 0.733 32.294 31.700 -0.232 0.000 0.901 376 I N -2.458 118.037 120.570 -0.125 0.000 3.466 376 I HA 0.578 4.750 4.170 0.003 0.000 0.311 376 I C -0.805 175.232 176.117 -0.133 0.000 1.155 376 I CA -1.271 59.759 61.300 -0.450 0.000 0.959 376 I CB 1.140 38.901 38.000 -0.400 0.000 1.332 376 I HN -0.067 nan 8.210 nan 0.000 0.483 377 F N 0.898 120.626 119.950 -0.369 0.000 2.370 377 F HA 0.411 4.940 4.527 0.003 0.000 0.324 377 F C 1.623 177.217 175.800 -0.344 0.000 1.116 377 F CA -0.721 56.968 58.000 -0.518 0.000 1.123 377 F CB 0.489 38.805 39.000 -1.140 0.000 1.238 377 F HN 0.557 nan 8.300 nan 0.000 0.536 378 Q N 1.036 120.832 119.800 -0.007 0.000 2.226 378 Q HA -0.167 4.175 4.340 0.003 0.000 0.204 378 Q C 1.406 177.498 176.000 0.153 0.000 0.975 378 Q CA 1.652 57.504 55.803 0.081 0.000 0.866 378 Q CB -0.093 28.724 28.738 0.132 0.000 0.915 378 Q HN 0.829 nan 8.270 nan 0.000 0.440 379 W N -0.932 120.457 121.300 0.148 0.000 3.220 379 W HA 0.415 5.077 4.660 0.003 0.000 0.328 379 W C -0.383 176.252 176.519 0.193 0.000 1.205 379 W CA -0.504 56.918 57.345 0.128 0.000 1.773 379 W CB -0.109 29.396 29.460 0.075 0.000 1.086 379 W HN -0.213 nan 8.180 nan 0.000 0.622 380 S N 2.322 118.032 115.700 0.016 0.000 2.558 380 S HA -0.038 4.434 4.470 0.003 0.000 0.288 380 S C 0.470 175.171 174.600 0.168 0.000 1.318 380 S CA 0.096 58.310 58.200 0.023 0.000 1.056 380 S CB 1.359 64.339 63.200 -0.366 0.000 0.853 380 S HN 0.235 nan 8.310 nan 0.000 0.505 381 E N 0.000 120.366 120.200 0.277 0.000 2.725 381 E HA 0.000 4.352 4.350 0.003 0.000 0.291 381 E CA 0.000 56.521 56.400 0.201 0.000 0.976 381 E CB 0.000 29.826 29.700 0.210 0.000 0.812 381 E HN 0.000 nan 8.360 nan 0.000 0.440