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 2wf2_1_A DATA FIRST_RESID 62 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGXXXX XXXXXXXASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.673 176.600 0.122 0.000 1.382 62 E CA 0.000 56.461 56.400 0.102 0.000 0.976 62 E CB 0.000 29.748 29.700 0.080 0.000 0.812 63 M N 0.929 120.586 119.600 0.096 0.000 2.567 63 M HA 0.309 4.791 4.480 0.004 0.000 0.261 63 M C -0.051 176.291 176.300 0.069 0.000 1.180 63 M CA 0.047 55.406 55.300 0.100 0.000 1.143 63 M CB 1.136 33.799 32.600 0.104 0.000 1.319 63 M HN -0.008 nan 8.290 nan 0.000 0.490 64 V N 2.753 122.700 119.914 0.055 0.000 2.644 64 V HA -0.139 3.984 4.120 0.004 0.000 0.305 64 V C 0.507 176.607 176.094 0.009 0.000 1.053 64 V CA 1.053 63.375 62.300 0.037 0.000 1.186 64 V CB 0.203 32.041 31.823 0.025 0.000 0.895 64 V HN 0.629 nan 8.190 nan 0.000 0.490 65 D N 3.087 123.491 120.400 0.007 0.000 2.947 65 D HA -0.172 4.470 4.640 0.004 0.000 0.224 65 D C 0.801 177.069 176.300 -0.053 0.000 1.132 65 D CA 1.071 55.060 54.000 -0.018 0.000 0.801 65 D CB -0.993 39.791 40.800 -0.027 0.000 1.097 65 D HN 0.875 nan 8.370 nan 0.000 0.431 66 N N 0.050 118.730 118.700 -0.033 0.000 2.322 66 N HA 0.073 4.815 4.740 0.004 0.000 0.194 66 N C 0.336 175.829 175.510 -0.028 0.000 1.126 66 N CA 0.081 53.102 53.050 -0.048 0.000 0.845 66 N CB -0.023 38.484 38.487 0.034 0.000 0.976 66 N HN 0.394 nan 8.380 nan 0.000 0.475 67 L N 0.164 121.365 121.223 -0.037 0.000 2.334 67 L HA 0.561 4.903 4.340 0.004 0.000 0.276 67 L C 0.369 177.155 176.870 -0.140 0.000 1.014 67 L CA -0.845 53.956 54.840 -0.066 0.000 0.815 67 L CB 1.775 43.837 42.059 0.005 0.000 1.268 67 L HN -0.074 nan 8.230 nan 0.000 0.428 68 R N 0.565 120.820 120.500 -0.409 0.000 2.905 68 R HA 0.910 5.252 4.340 0.004 0.000 0.260 68 R C -0.625 175.206 176.300 -0.781 0.000 1.086 68 R CA -0.952 54.836 56.100 -0.519 0.000 0.978 68 R CB 2.332 32.322 30.300 -0.515 0.000 1.215 68 R HN 0.813 nan 8.270 nan 0.000 0.480 69 G N 0.290 108.803 108.800 -0.478 0.000 2.349 69 G HA2 0.272 4.235 3.960 0.004 0.000 0.294 69 G HA3 0.272 4.235 3.960 0.004 0.000 0.294 69 G C -1.876 172.943 174.900 -0.135 0.000 1.380 69 G CA -0.853 44.063 45.100 -0.307 0.000 0.811 69 G HN 0.276 nan 8.290 nan 0.000 0.519 70 K N 0.259 120.618 120.400 -0.069 0.000 2.316 70 K HA 0.634 4.957 4.320 0.004 0.000 0.251 70 K C 0.059 176.592 176.600 -0.112 0.000 0.934 70 K CA -0.678 55.571 56.287 -0.063 0.000 0.802 70 K CB 2.229 34.729 32.500 -0.001 0.000 1.171 70 K HN 0.566 nan 8.250 nan 0.000 0.426 71 S N 0.664 116.310 115.700 -0.089 0.000 2.573 71 S HA 0.088 4.560 4.470 0.004 0.000 0.297 71 S C 1.254 175.836 174.600 -0.029 0.000 1.280 71 S CA 1.595 59.758 58.200 -0.061 0.000 1.061 71 S CB -0.369 62.824 63.200 -0.013 0.000 0.812 71 S HN 0.890 nan 8.310 nan 0.000 0.500 72 G N 3.837 112.632 108.800 -0.008 0.000 2.168 72 G HA2 -0.260 3.702 3.960 0.004 0.000 0.263 72 G HA3 -0.260 3.702 3.960 0.004 0.000 0.263 72 G C 0.372 175.292 174.900 0.034 0.000 0.977 72 G CA 0.798 45.912 45.100 0.023 0.000 0.659 72 G HN 0.770 nan 8.290 nan 0.000 0.533 73 Q N -0.556 119.262 119.800 0.029 0.000 2.139 73 Q HA 0.470 4.812 4.340 0.004 0.000 0.219 73 Q C 0.985 177.114 176.000 0.214 0.000 0.805 73 Q CA 0.199 56.078 55.803 0.128 0.000 1.024 73 Q CB 1.510 30.315 28.738 0.112 0.000 1.163 73 Q HN 1.666 nan 8.270 nan 0.000 0.485 74 G N 0.793 109.618 108.800 0.042 0.000 2.699 74 G HA2 -0.238 3.724 3.960 0.004 0.000 0.686 74 G HA3 -0.238 3.724 3.960 0.004 0.000 0.686 74 G C -1.331 173.511 174.900 -0.097 0.000 1.301 74 G CA -0.954 44.148 45.100 0.002 0.000 0.816 74 G HN 0.134 nan 8.290 nan 0.000 0.595 75 Y N 0.058 120.331 120.300 -0.044 0.000 2.360 75 Y HA 0.689 5.241 4.550 0.003 0.000 0.337 75 Y C 0.667 176.525 175.900 -0.069 0.000 1.039 75 Y CA -0.340 57.709 58.100 -0.084 0.000 1.109 75 Y CB 1.824 40.226 38.460 -0.096 0.000 1.201 75 Y HN 0.800 nan 8.280 nan 0.000 0.458 76 Y N 0.022 120.368 120.300 0.076 0.000 2.536 76 Y HA 0.832 5.384 4.550 0.003 0.000 0.347 76 Y C -1.524 174.405 175.900 0.048 0.000 1.000 76 Y CA -1.710 56.401 58.100 0.019 0.000 1.051 76 Y CB 0.937 39.435 38.460 0.063 0.000 1.259 76 Y HN 0.433 nan 8.280 nan 0.000 0.468 77 V N 1.635 121.677 119.914 0.212 0.000 2.815 77 V HA 0.400 4.523 4.120 0.004 0.000 0.314 77 V C -0.716 175.494 176.094 0.193 0.000 1.064 77 V CA -0.897 61.488 62.300 0.142 0.000 0.952 77 V CB 1.826 33.673 31.823 0.040 0.000 1.020 77 V HN 0.982 nan 8.190 nan 0.000 0.439 78 E N 4.859 125.173 120.200 0.189 0.000 2.289 78 E HA 0.482 4.834 4.350 0.004 0.000 0.278 78 E C -0.796 175.857 176.600 0.089 0.000 1.032 78 E CA -0.203 56.298 56.400 0.169 0.000 0.854 78 E CB 0.870 30.699 29.700 0.216 0.000 1.046 78 E HN 0.664 nan 8.360 nan 0.000 0.409 79 M N 1.893 121.528 119.600 0.059 0.000 2.667 79 M HA 0.350 4.832 4.480 0.004 0.000 0.286 79 M C -0.654 175.662 176.300 0.026 0.000 1.270 79 M CA -0.960 54.347 55.300 0.012 0.000 0.826 79 M CB 2.479 35.059 32.600 -0.034 0.000 1.743 79 M HN 0.551 nan 8.290 nan 0.000 0.460 80 T N -0.795 113.770 114.554 0.017 0.000 2.876 80 T HA 0.829 5.181 4.350 0.004 0.000 0.289 80 T C -0.989 173.729 174.700 0.030 0.000 1.014 80 T CA -0.723 61.391 62.100 0.024 0.000 0.986 80 T CB 1.540 70.421 68.868 0.022 0.000 1.021 80 T HN 0.420 nan 8.240 nan 0.000 0.458 81 V N 1.859 121.779 119.914 0.010 0.000 2.735 81 V HA 0.904 5.026 4.120 0.004 0.000 0.310 81 V C 0.917 177.053 176.094 0.071 0.000 1.061 81 V CA 0.342 62.629 62.300 -0.021 0.000 0.913 81 V CB 0.964 32.607 31.823 -0.300 0.000 1.005 81 V HN 1.681 nan 8.190 nan 0.000 0.428 82 G N 3.697 112.577 108.800 0.132 0.000 2.757 82 G HA2 0.000 3.963 3.960 0.004 0.000 0.638 82 G HA3 0.000 3.963 3.960 0.004 0.000 0.638 82 G C -0.471 174.507 174.900 0.129 0.000 1.344 82 G CA -0.255 44.967 45.100 0.204 0.000 0.855 82 G HN 1.090 nan 8.290 nan 0.000 0.537 83 S N 2.125 117.896 115.700 0.119 0.000 2.672 83 S HA 0.705 5.177 4.470 0.004 0.000 0.291 83 S C -2.285 172.352 174.600 0.062 0.000 1.145 83 S CA -0.538 57.708 58.200 0.078 0.000 1.013 83 S CB 2.772 66.015 63.200 0.070 0.000 1.017 83 S HN 0.818 nan 8.310 nan 0.000 0.487 84 P HA 0.272 nan 4.420 nan 0.000 0.271 84 P C -2.917 174.412 177.300 0.048 0.000 1.233 84 P CA -1.524 61.600 63.100 0.038 0.000 0.789 84 P CB -0.883 30.831 31.700 0.024 0.000 0.951 85 P HA 0.113 nan 4.420 nan 0.000 0.267 85 P C -0.517 176.806 177.300 0.039 0.000 1.209 85 P CA 0.561 63.687 63.100 0.043 0.000 0.763 85 P CB 0.109 31.826 31.700 0.028 0.000 0.816 86 Q N 1.588 121.420 119.800 0.054 0.000 2.278 86 Q HA 0.316 4.658 4.340 0.004 0.000 0.257 86 Q C -0.152 175.867 176.000 0.032 0.000 0.928 86 Q CA -0.418 55.411 55.803 0.044 0.000 0.932 86 Q CB 0.906 29.694 28.738 0.084 0.000 1.221 86 Q HN 0.347 nan 8.270 nan 0.000 0.434 87 T N 3.706 118.273 114.554 0.022 0.000 2.832 87 T HA 0.502 4.854 4.350 0.004 0.000 0.296 87 T C -0.247 174.470 174.700 0.028 0.000 0.968 87 T CA -0.187 61.929 62.100 0.027 0.000 1.107 87 T CB 0.283 69.169 68.868 0.030 0.000 0.916 87 T HN 0.335 nan 8.240 nan 0.000 0.517 88 L N 3.141 124.387 121.223 0.039 0.000 2.466 88 L HA 0.474 4.816 4.340 0.004 0.000 0.258 88 L C -0.535 176.375 176.870 0.066 0.000 0.973 88 L CA -1.245 53.620 54.840 0.043 0.000 0.826 88 L CB 2.219 44.300 42.059 0.036 0.000 1.372 88 L HN 0.446 nan 8.230 nan 0.000 0.409 89 N N 2.787 121.519 118.700 0.052 0.000 2.434 89 N HA 0.512 5.254 4.740 0.004 0.000 0.272 89 N C -1.009 174.571 175.510 0.117 0.000 1.040 89 N CA -0.330 52.763 53.050 0.072 0.000 0.956 89 N CB 1.862 40.261 38.487 -0.147 0.000 1.108 89 N HN 0.296 nan 8.380 nan 0.000 0.481 90 I N 2.518 123.179 120.570 0.152 0.000 2.418 90 I HA 0.267 4.439 4.170 0.004 0.000 0.287 90 I C 0.247 176.377 176.117 0.022 0.000 1.008 90 I CA -0.782 60.580 61.300 0.103 0.000 1.104 90 I CB 1.558 39.615 38.000 0.096 0.000 1.264 90 I HN 0.322 nan 8.210 nan 0.000 0.438 91 L N 7.802 128.904 121.223 -0.203 0.000 2.462 91 L HA 0.200 4.542 4.340 0.004 0.000 0.272 91 L C 0.124 176.861 176.870 -0.221 0.000 1.166 91 L CA -0.285 54.324 54.840 -0.385 0.000 0.880 91 L CB 0.781 42.219 42.059 -1.036 0.000 1.142 91 L HN 0.499 nan 8.230 nan 0.000 0.473 92 V N 1.758 121.586 119.914 -0.145 0.000 2.385 92 V HA 0.424 4.547 4.120 0.004 0.000 0.269 92 V C -0.500 175.504 176.094 -0.151 0.000 1.043 92 V CA -0.534 61.672 62.300 -0.155 0.000 0.906 92 V CB 1.208 32.940 31.823 -0.151 0.000 0.995 92 V HN 0.796 nan 8.190 nan 0.000 0.467 93 D N 3.786 124.096 120.400 -0.149 0.000 2.440 93 D HA 0.320 4.962 4.640 0.004 0.000 0.252 93 D C 1.079 177.339 176.300 -0.067 0.000 1.180 93 D CA 0.196 54.138 54.000 -0.098 0.000 0.894 93 D CB 1.983 42.736 40.800 -0.078 0.000 1.111 93 D HN 0.801 nan 8.370 nan 0.000 0.544 94 T N -0.110 114.406 114.554 -0.064 0.000 3.148 94 T HA 0.155 4.507 4.350 0.004 0.000 0.253 94 T C 1.440 176.261 174.700 0.201 0.000 1.134 94 T CA 0.307 62.414 62.100 0.011 0.000 1.051 94 T CB 0.192 68.926 68.868 -0.224 0.000 0.959 94 T HN 0.299 nan 8.240 nan 0.000 0.525 95 G N 0.790 109.677 108.800 0.145 0.000 3.337 95 G HA2 0.465 4.427 3.960 0.004 0.000 0.246 95 G HA3 0.465 4.427 3.960 0.004 0.000 0.246 95 G C 0.261 175.295 174.900 0.224 0.000 1.131 95 G CA 0.105 45.337 45.100 0.219 0.000 0.773 95 G HN 0.767 nan 8.290 nan 0.000 0.544 96 S N -2.027 113.757 115.700 0.140 0.000 2.752 96 S HA 0.656 5.129 4.470 0.004 0.000 0.284 96 S C -0.045 174.591 174.600 0.061 0.000 1.189 96 S CA -0.185 58.087 58.200 0.121 0.000 0.835 96 S CB 1.696 65.079 63.200 0.305 0.000 1.192 96 S HN -0.050 nan 8.310 nan 0.000 0.506 97 S N 0.010 115.749 115.700 0.064 0.000 2.893 97 S HA 0.379 4.851 4.470 0.004 0.000 0.258 97 S C -0.565 174.115 174.600 0.133 0.000 1.034 97 S CA -0.434 57.803 58.200 0.061 0.000 1.167 97 S CB -0.302 62.904 63.200 0.010 0.000 1.137 97 S HN 0.676 nan 8.310 nan 0.000 0.650 98 N N 1.319 120.135 118.700 0.193 0.000 2.456 98 N HA 0.442 5.184 4.740 0.004 0.000 0.288 98 N C -1.218 174.492 175.510 0.333 0.000 1.059 98 N CA -0.379 52.833 53.050 0.270 0.000 0.946 98 N CB 0.917 39.608 38.487 0.340 0.000 1.150 98 N HN 0.281 nan 8.380 nan 0.000 0.479 99 F N 2.111 122.132 119.950 0.119 0.000 2.404 99 F HA 0.631 5.160 4.527 0.003 0.000 0.358 99 F C -0.344 175.452 175.800 -0.006 0.000 1.120 99 F CA -0.659 57.363 58.000 0.036 0.000 1.144 99 F CB 0.352 39.366 39.000 0.024 0.000 1.133 99 F HN 0.442 nan 8.300 nan 0.000 0.495 100 A N 5.885 128.543 122.820 -0.271 0.000 2.486 100 A HA 0.732 5.054 4.320 0.004 0.000 0.300 100 A C -1.487 175.801 177.584 -0.493 0.000 1.048 100 A CA -0.547 51.159 52.037 -0.551 0.000 0.696 100 A CB 1.702 20.171 19.000 -0.886 0.000 1.278 100 A HN 0.953 nan 8.150 nan 0.000 0.405 101 V N -0.397 119.250 119.914 -0.445 0.000 2.841 101 V HA 0.903 5.026 4.120 0.004 0.000 0.310 101 V C 0.391 176.485 176.094 -0.000 0.000 1.090 101 V CA -0.248 61.944 62.300 -0.179 0.000 0.930 101 V CB 1.212 32.870 31.823 -0.274 0.000 1.014 101 V HN 1.783 nan 8.190 nan 0.000 0.425 102 G N 2.063 110.982 108.800 0.199 0.000 2.225 102 G HA2 0.490 4.452 3.960 0.004 0.000 0.245 102 G HA3 0.490 4.452 3.960 0.004 0.000 0.245 102 G C 0.561 175.551 174.900 0.149 0.000 1.249 102 G CA 0.255 45.461 45.100 0.175 0.000 0.919 102 G HN 2.016 nan 8.290 nan 0.000 0.486 103 A N 1.502 124.374 122.820 0.086 0.000 2.624 103 A HA 0.788 5.111 4.320 0.004 0.000 0.287 103 A C 0.672 178.182 177.584 -0.124 0.000 1.087 103 A CA 0.776 52.877 52.037 0.107 0.000 0.964 103 A CB 0.155 19.200 19.000 0.075 0.000 1.231 103 A HN 1.938 nan 8.150 nan 0.000 0.551 104 A N -0.053 122.521 122.820 -0.410 0.000 2.612 104 A HA 0.754 5.076 4.320 0.004 0.000 0.293 104 A C -3.310 173.751 177.584 -0.871 0.000 1.075 104 A CA -1.385 50.220 52.037 -0.721 0.000 0.680 104 A CB 0.467 19.294 19.000 -0.289 0.000 1.279 104 A HN 0.009 nan 8.150 nan 0.000 0.411 105 P HA 0.248 nan 4.420 nan 0.000 0.265 105 P C -0.779 176.411 177.300 -0.184 0.000 1.187 105 P CA 0.662 63.505 63.100 -0.429 0.000 0.766 105 P CB 0.189 31.754 31.700 -0.225 0.000 0.820 106 H N 2.758 121.691 119.070 -0.229 0.000 3.046 106 H HA 0.211 4.769 4.556 0.004 0.000 0.363 106 H C -2.180 173.027 175.328 -0.203 0.000 1.203 106 H CA -1.808 54.114 56.048 -0.210 0.000 1.169 106 H CB 1.984 31.606 29.762 -0.234 0.000 1.851 106 H HN 0.127 nan 8.280 nan 0.000 0.546 107 P HA -0.068 nan 4.420 nan 0.000 0.217 107 P C 0.860 178.211 177.300 0.085 0.000 1.148 107 P CA 1.409 64.346 63.100 -0.273 0.000 0.828 107 P CB -0.006 31.360 31.700 -0.555 0.000 0.783 108 F N -2.146 117.899 119.950 0.159 0.000 2.727 108 F HA 0.192 4.721 4.527 0.003 0.000 0.302 108 F C 0.856 176.453 175.800 -0.337 0.000 1.097 108 F CA -0.663 57.298 58.000 -0.066 0.000 1.330 108 F CB 0.257 39.230 39.000 -0.044 0.000 1.084 108 F HN -0.228 nan 8.300 nan 0.000 0.578 109 L N 0.899 122.041 121.223 -0.134 0.000 2.275 109 L HA 0.245 4.587 4.340 0.004 0.000 0.288 109 L C 1.095 177.893 176.870 -0.120 0.000 1.046 109 L CA -0.623 54.031 54.840 -0.311 0.000 0.805 109 L CB 0.918 42.776 42.059 -0.334 0.000 1.193 109 L HN 0.107 nan 8.230 nan 0.000 0.426 110 H N 3.140 122.165 119.070 -0.076 0.000 2.403 110 H HA 0.073 4.631 4.556 0.003 0.000 0.298 110 H C 0.342 175.651 175.328 -0.032 0.000 1.059 110 H CA 0.646 56.666 56.048 -0.047 0.000 1.363 110 H CB 0.209 29.929 29.762 -0.069 0.000 1.410 110 H HN 0.550 nan 8.280 nan 0.000 0.528 111 R N -0.903 119.639 120.500 0.070 0.000 2.734 111 R HA 0.470 4.812 4.340 0.004 0.000 0.271 111 R C -1.666 174.657 176.300 0.040 0.000 1.021 111 R CA -1.042 55.051 56.100 -0.010 0.000 0.893 111 R CB 1.901 32.176 30.300 -0.040 0.000 1.244 111 R HN 0.057 nan 8.270 nan 0.000 0.464 112 Y N -2.170 118.113 120.300 -0.029 0.000 2.656 112 Y HA 0.454 5.007 4.550 0.004 0.000 0.334 112 Y C -1.622 174.311 175.900 0.055 0.000 1.179 112 Y CA -1.765 56.324 58.100 -0.018 0.000 1.050 112 Y CB 0.660 39.087 38.460 -0.055 0.000 1.308 112 Y HN 0.615 nan 8.280 nan 0.000 0.456 113 Y N 3.032 123.399 120.300 0.112 0.000 2.569 113 Y HA 0.291 4.843 4.550 0.002 0.000 0.332 113 Y C -0.485 175.452 175.900 0.061 0.000 1.120 113 Y CA -0.474 57.636 58.100 0.018 0.000 1.416 113 Y CB 0.731 39.181 38.460 -0.018 0.000 1.210 113 Y HN 0.694 nan 8.280 nan 0.000 0.528 114 Q N 7.317 127.010 119.800 -0.178 0.000 2.466 114 Q HA 0.273 4.615 4.340 0.004 0.000 0.242 114 Q C 0.868 176.554 176.000 -0.523 0.000 1.046 114 Q CA -0.455 55.185 55.803 -0.272 0.000 0.841 114 Q CB 1.046 29.677 28.738 -0.178 0.000 1.193 114 Q HN 0.805 nan 8.270 nan 0.000 0.508 115 R N 1.155 121.177 120.500 -0.797 0.000 2.120 115 R HA -0.191 4.151 4.340 0.004 0.000 0.234 115 R C 2.176 178.186 176.300 -0.483 0.000 1.123 115 R CA 1.397 56.916 56.100 -0.970 0.000 0.975 115 R CB 0.121 29.648 30.300 -1.290 0.000 0.866 115 R HN 0.606 nan 8.270 nan 0.000 0.446 116 Q N 1.002 120.621 119.800 -0.301 0.000 2.291 116 Q HA -0.134 4.208 4.340 0.004 0.000 0.205 116 Q C 1.499 177.447 176.000 -0.088 0.000 0.970 116 Q CA 1.426 57.144 55.803 -0.143 0.000 0.876 116 Q CB -0.070 28.608 28.738 -0.099 0.000 0.935 116 Q HN 0.431 nan 8.270 nan 0.000 0.455 117 L N 0.957 122.117 121.223 -0.105 0.000 2.592 117 L HA 0.239 4.581 4.340 0.004 0.000 0.227 117 L C 0.912 177.776 176.870 -0.010 0.000 1.127 117 L CA -0.134 54.676 54.840 -0.050 0.000 0.884 117 L CB 0.313 42.339 42.059 -0.056 0.000 1.065 117 L HN -0.006 nan 8.230 nan 0.000 0.457 118 S N -0.333 115.365 115.700 -0.003 0.000 2.438 118 S HA 0.178 4.651 4.470 0.004 0.000 0.316 118 S C 1.193 175.859 174.600 0.110 0.000 1.084 118 S CA -0.419 57.830 58.200 0.081 0.000 1.107 118 S CB 1.308 64.606 63.200 0.164 0.000 0.981 118 S HN 0.309 nan 8.310 nan 0.000 0.466 119 S N 3.149 118.903 115.700 0.091 0.000 2.481 119 S HA -0.088 4.384 4.470 0.004 0.000 0.231 119 S C 1.415 176.075 174.600 0.100 0.000 0.996 119 S CA 1.209 59.459 58.200 0.083 0.000 0.942 119 S CB -0.683 62.551 63.200 0.056 0.000 0.768 119 S HN 0.839 nan 8.310 nan 0.000 0.520 120 T N -2.359 112.270 114.554 0.125 0.000 3.086 120 T HA 0.223 4.575 4.350 0.004 0.000 0.250 120 T C 0.327 175.117 174.700 0.151 0.000 1.074 120 T CA -0.556 61.613 62.100 0.114 0.000 0.988 120 T CB -0.699 68.229 68.868 0.100 0.000 0.988 120 T HN 0.456 nan 8.240 nan 0.000 0.530 121 Y N 3.090 123.441 120.300 0.084 0.000 2.597 121 Y HA 0.378 4.929 4.550 0.002 0.000 0.336 121 Y C 0.430 176.370 175.900 0.067 0.000 1.216 121 Y CA -0.939 57.221 58.100 0.100 0.000 1.463 121 Y CB 0.490 39.000 38.460 0.085 0.000 1.303 121 Y HN 0.029 nan 8.280 nan 0.000 0.576 122 R N 5.623 125.673 120.500 -0.751 0.000 2.502 122 R HA 0.175 4.517 4.340 0.004 0.000 0.300 122 R C -1.673 174.076 176.300 -0.918 0.000 0.984 122 R CA -0.725 54.964 56.100 -0.685 0.000 0.882 122 R CB 1.034 31.176 30.300 -0.264 0.000 1.180 122 R HN 0.879 nan 8.270 nan 0.000 0.444 123 D N 3.935 123.890 120.400 -0.742 0.000 2.389 123 D HA 0.059 4.701 4.640 0.004 0.000 0.247 123 D C 0.806 177.031 176.300 -0.125 0.000 1.128 123 D CA -0.080 53.746 54.000 -0.290 0.000 0.884 123 D CB 1.094 41.894 40.800 -0.000 0.000 1.194 123 D HN 0.590 nan 8.370 nan 0.000 0.441 124 L N 3.450 124.652 121.223 -0.035 0.000 2.607 124 L HA 0.222 4.564 4.340 0.004 0.000 0.228 124 L C 0.879 177.762 176.870 0.020 0.000 1.123 124 L CA -0.158 54.679 54.840 -0.005 0.000 0.890 124 L CB -0.118 41.954 42.059 0.021 0.000 1.103 124 L HN 0.475 nan 8.230 nan 0.000 0.468 125 R N 0.720 121.240 120.500 0.034 0.000 3.333 125 R HA -0.205 4.137 4.340 0.004 0.000 0.256 125 R C -0.259 176.066 176.300 0.043 0.000 1.010 125 R CA 0.466 56.590 56.100 0.040 0.000 0.680 125 R CB -1.506 28.809 30.300 0.025 0.000 1.102 125 R HN 0.110 nan 8.270 nan 0.000 0.440 126 K N -0.136 120.299 120.400 0.057 0.000 2.553 126 K HA 0.441 4.764 4.320 0.004 0.000 0.250 126 K C -0.160 176.486 176.600 0.078 0.000 0.953 126 K CA 0.006 56.328 56.287 0.058 0.000 0.800 126 K CB 1.869 34.402 32.500 0.054 0.000 1.243 126 K HN 0.178 nan 8.250 nan 0.000 0.435 127 G N 1.247 110.091 108.800 0.073 0.000 2.537 127 G HA2 0.572 4.534 3.960 0.004 0.000 0.273 127 G HA3 0.572 4.534 3.960 0.004 0.000 0.273 127 G C -1.201 173.760 174.900 0.103 0.000 1.189 127 G CA -0.412 44.743 45.100 0.092 0.000 0.881 127 G HN 0.553 nan 8.290 nan 0.000 0.535 128 V N 0.430 120.429 119.914 0.141 0.000 2.969 128 V HA 0.689 4.812 4.120 0.004 0.000 0.304 128 V C -2.086 174.077 176.094 0.116 0.000 1.192 128 V CA -0.969 61.407 62.300 0.126 0.000 0.962 128 V CB 1.911 33.840 31.823 0.176 0.000 1.045 128 V HN 0.883 nan 8.190 nan 0.000 0.428 129 Y N 5.349 125.535 120.300 -0.191 0.000 2.391 129 Y HA 0.809 5.362 4.550 0.004 0.000 0.341 129 Y C -1.366 174.157 175.900 -0.630 0.000 0.965 129 Y CA -0.830 57.054 58.100 -0.359 0.000 1.067 129 Y CB 2.217 40.546 38.460 -0.220 0.000 1.199 129 Y HN 0.475 nan 8.280 nan 0.000 0.450 130 V N 8.973 127.895 119.914 -1.653 0.000 2.409 130 V HA 0.451 4.573 4.120 0.004 0.000 0.290 130 V C -2.549 172.492 176.094 -1.755 0.000 1.017 130 V CA -1.641 59.615 62.300 -1.739 0.000 0.841 130 V CB 1.843 32.512 31.823 -1.924 0.000 1.003 130 V HN 0.683 nan 8.190 nan 0.000 0.426 131 P HA 0.452 nan 4.420 nan 0.000 0.297 131 P C -1.313 175.609 177.300 -0.629 0.000 1.331 131 P CA -0.324 62.282 63.100 -0.823 0.000 0.803 131 P CB 0.994 32.383 31.700 -0.517 0.000 0.929 132 Y N 0.480 120.643 120.300 -0.229 0.000 2.534 132 Y HA 0.244 4.796 4.550 0.003 0.000 0.338 132 Y C 2.471 178.343 175.900 -0.048 0.000 1.279 132 Y CA -0.249 57.793 58.100 -0.097 0.000 1.436 132 Y CB -0.411 38.044 38.460 -0.008 0.000 1.573 132 Y HN 0.203 nan 8.280 nan 0.000 0.567 133 T N -0.527 114.132 114.554 0.176 0.000 2.708 133 T HA -0.197 4.156 4.350 0.004 0.000 0.266 133 T C 0.422 175.180 174.700 0.098 0.000 1.037 133 T CA 1.328 63.479 62.100 0.085 0.000 1.146 133 T CB -0.192 68.706 68.868 0.049 0.000 0.865 133 T HN 0.478 nan 8.240 nan 0.000 0.435 134 Q N 0.236 120.120 119.800 0.140 0.000 2.322 134 Q HA 0.479 4.822 4.340 0.004 0.000 0.265 134 Q C -0.186 175.957 176.000 0.238 0.000 0.985 134 Q CA -0.215 55.676 55.803 0.147 0.000 0.849 134 Q CB 1.227 30.032 28.738 0.112 0.000 1.274 134 Q HN 0.467 nan 8.270 nan 0.000 0.449 135 G N 2.669 111.603 108.800 0.223 0.000 2.758 135 G HA2 -0.169 3.793 3.960 0.004 0.000 0.686 135 G HA3 -0.169 3.793 3.960 0.004 0.000 0.686 135 G C -1.411 173.633 174.900 0.240 0.000 1.389 135 G CA -0.204 45.074 45.100 0.298 0.000 0.845 135 G HN 0.874 nan 8.290 nan 0.000 0.572 136 K N -0.677 119.814 120.400 0.152 0.000 2.575 136 K HA 0.770 5.092 4.320 0.004 0.000 0.279 136 K C -0.533 176.017 176.600 -0.084 0.000 0.969 136 K CA -1.044 55.161 56.287 -0.136 0.000 0.868 136 K CB 1.918 34.355 32.500 -0.106 0.000 1.457 136 K HN 1.533 nan 8.250 nan 0.000 0.426 137 W N 0.807 121.933 121.300 -0.289 0.000 3.062 137 W HA 0.548 5.210 4.660 0.005 0.000 0.336 137 W C -1.477 175.007 176.519 -0.057 0.000 1.224 137 W CA -0.749 56.478 57.345 -0.197 0.000 1.159 137 W CB 1.117 30.326 29.460 -0.418 0.000 1.454 137 W HN 0.881 nan 8.180 nan 0.000 0.569 138 E N 1.212 121.696 120.200 0.473 0.000 2.343 138 E HA 0.827 5.180 4.350 0.004 0.000 0.270 138 E C -0.649 176.216 176.600 0.443 0.000 0.895 138 E CA -0.861 55.793 56.400 0.424 0.000 0.767 138 E CB 2.674 32.528 29.700 0.257 0.000 1.248 138 E HN 0.759 nan 8.360 nan 0.000 0.440 139 G N 0.694 109.728 108.800 0.390 0.000 2.619 139 G HA2 0.381 4.343 3.960 0.004 0.000 0.305 139 G HA3 0.381 4.343 3.960 0.004 0.000 0.305 139 G C -1.672 173.346 174.900 0.197 0.000 1.330 139 G CA -0.740 44.511 45.100 0.252 0.000 0.789 139 G HN 0.530 nan 8.290 nan 0.000 0.487 140 E N -0.312 119.978 120.200 0.149 0.000 2.171 140 E HA 0.621 4.973 4.350 0.004 0.000 0.271 140 E C -0.473 176.223 176.600 0.160 0.000 0.916 140 E CA -0.613 55.873 56.400 0.143 0.000 0.774 140 E CB 1.375 31.152 29.700 0.128 0.000 1.128 140 E HN 0.419 nan 8.360 nan 0.000 0.403 141 L N 3.379 124.692 121.223 0.150 0.000 2.371 141 L HA 0.728 5.070 4.340 0.004 0.000 0.272 141 L C 0.797 177.758 176.870 0.151 0.000 1.124 141 L CA 0.096 55.023 54.840 0.145 0.000 0.816 141 L CB 1.113 43.243 42.059 0.118 0.000 1.129 141 L HN 0.741 nan 8.230 nan 0.000 0.448 142 G N 0.440 109.337 108.800 0.162 0.000 2.619 142 G HA2 0.616 4.578 3.960 0.004 0.000 0.305 142 G HA3 0.616 4.578 3.960 0.004 0.000 0.305 142 G C -1.262 173.696 174.900 0.097 0.000 1.330 142 G CA -0.124 45.034 45.100 0.097 0.000 0.789 142 G HN 0.560 nan 8.290 nan 0.000 0.487 143 T N -2.043 112.523 114.554 0.020 0.000 2.906 143 T HA 0.766 5.119 4.350 0.004 0.000 0.295 143 T C -1.441 173.338 174.700 0.131 0.000 1.075 143 T CA -0.614 61.537 62.100 0.086 0.000 1.005 143 T CB 2.923 71.817 68.868 0.043 0.000 1.136 143 T HN 0.652 nan 8.240 nan 0.000 0.498 144 D N -0.130 120.375 120.400 0.174 0.000 2.713 144 D HA 0.366 5.008 4.640 0.004 0.000 0.306 144 D C -1.101 175.293 176.300 0.157 0.000 1.299 144 D CA -0.653 53.465 54.000 0.198 0.000 0.823 144 D CB 1.714 42.702 40.800 0.314 0.000 1.353 144 D HN 0.678 nan 8.370 nan 0.000 0.447 145 L N 0.864 122.171 121.223 0.139 0.000 2.326 145 L HA 0.589 4.931 4.340 0.004 0.000 0.278 145 L C -0.172 176.772 176.870 0.122 0.000 1.092 145 L CA -0.689 54.218 54.840 0.112 0.000 0.810 145 L CB 1.360 43.469 42.059 0.084 0.000 1.153 145 L HN 0.074 nan 8.230 nan 0.000 0.439 146 V N 1.749 121.744 119.914 0.136 0.000 2.789 146 V HA 0.589 4.711 4.120 0.004 0.000 0.311 146 V C -0.371 175.792 176.094 0.116 0.000 1.073 146 V CA -0.418 61.969 62.300 0.145 0.000 0.921 146 V CB 2.217 34.181 31.823 0.236 0.000 1.009 146 V HN 0.858 nan 8.190 nan 0.000 0.426 147 S N 3.544 119.283 115.700 0.065 0.000 2.595 147 S HA 0.727 5.199 4.470 0.004 0.000 0.281 147 S C -0.899 173.708 174.600 0.013 0.000 1.117 147 S CA -0.584 57.644 58.200 0.046 0.000 0.873 147 S CB 2.018 65.233 63.200 0.025 0.000 1.108 147 S HN 0.549 nan 8.310 nan 0.000 0.477 148 I N 2.636 123.216 120.570 0.016 0.000 2.437 148 I HA 0.280 4.452 4.170 0.004 0.000 0.279 148 I C -2.092 174.015 176.117 -0.018 0.000 1.028 148 I CA -2.296 59.005 61.300 0.001 0.000 1.142 148 I CB 1.873 39.886 38.000 0.022 0.000 1.266 148 I HN 0.373 nan 8.210 nan 0.000 0.461 149 P HA -0.167 nan 4.420 nan 0.000 0.216 149 P C 0.675 177.779 177.300 -0.327 0.000 1.150 149 P CA 1.551 64.525 63.100 -0.210 0.000 0.843 149 P CB 0.078 31.614 31.700 -0.274 0.000 0.787 150 H N -1.456 117.634 119.070 0.033 0.000 2.524 150 H HA 0.482 5.041 4.556 0.006 0.000 0.297 150 H C 1.018 176.369 175.328 0.038 0.000 1.115 150 H CA 0.066 56.135 56.048 0.035 0.000 1.027 150 H CB 0.062 29.845 29.762 0.036 0.000 1.591 150 H HN 0.110 nan 8.280 nan 0.000 0.543 151 G N 0.793 109.648 108.800 0.091 0.000 3.247 151 G HA2 0.341 4.303 3.960 0.004 0.000 0.226 151 G HA3 0.341 4.303 3.960 0.004 0.000 0.226 151 G C -2.672 172.266 174.900 0.063 0.000 1.220 151 G CA -1.417 43.735 45.100 0.087 0.000 0.875 151 G HN -0.080 nan 8.290 nan 0.000 0.606 152 P HA 0.169 nan 4.420 nan 0.000 0.266 152 P C -0.640 176.674 177.300 0.023 0.000 1.195 152 P CA 0.037 63.162 63.100 0.042 0.000 0.768 152 P CB 0.541 32.261 31.700 0.034 0.000 0.838 153 Q N 1.919 121.729 119.800 0.015 0.000 3.181 153 Q HA 0.215 4.558 4.340 0.004 0.000 0.293 153 Q C 0.016 176.015 176.000 -0.003 0.000 1.406 153 Q CA -0.070 55.735 55.803 0.003 0.000 1.026 153 Q CB -0.374 28.366 28.738 0.003 0.000 1.630 153 Q HN 0.305 nan 8.270 nan 0.000 0.553 154 V N -2.114 117.796 119.914 -0.006 0.000 3.074 154 V HA 0.815 4.937 4.120 0.004 0.000 0.314 154 V C -0.164 175.925 176.094 -0.009 0.000 1.117 154 V CA -0.806 61.482 62.300 -0.020 0.000 1.014 154 V CB 2.435 34.230 31.823 -0.046 0.000 1.057 154 V HN 0.188 nan 8.190 nan 0.000 0.438 155 T N 2.223 116.768 114.554 -0.016 0.000 2.841 155 T HA 0.726 5.078 4.350 0.004 0.000 0.285 155 T C -0.505 174.188 174.700 -0.012 0.000 0.991 155 T CA -0.333 61.769 62.100 0.004 0.000 0.966 155 T CB 1.345 70.219 68.868 0.010 0.000 0.962 155 T HN 1.479 nan 8.240 nan 0.000 0.438 156 V N 1.448 121.368 119.914 0.009 0.000 2.823 156 V HA 0.735 4.857 4.120 0.004 0.000 0.312 156 V C -0.334 175.778 176.094 0.031 0.000 1.072 156 V CA -1.483 60.801 62.300 -0.027 0.000 0.937 156 V CB 1.894 33.636 31.823 -0.134 0.000 1.013 156 V HN 0.839 nan 8.190 nan 0.000 0.430 157 R N 2.498 123.005 120.500 0.012 0.000 2.265 157 R HA 0.786 5.128 4.340 0.004 0.000 0.314 157 R C -0.271 176.065 176.300 0.060 0.000 1.053 157 R CA 0.418 56.548 56.100 0.050 0.000 0.931 157 R CB 0.965 31.282 30.300 0.029 0.000 1.024 157 R HN 1.268 nan 8.270 nan 0.000 0.457 158 A N 4.059 126.963 122.820 0.140 0.000 2.515 158 A HA 0.410 4.732 4.320 0.004 0.000 0.296 158 A C -1.156 176.563 177.584 0.224 0.000 1.094 158 A CA -1.071 51.083 52.037 0.195 0.000 0.718 158 A CB 1.387 20.609 19.000 0.370 0.000 1.307 158 A HN 0.783 nan 8.150 nan 0.000 0.408 159 N N 0.514 119.345 118.700 0.219 0.000 2.492 159 N HA 0.363 5.105 4.740 0.004 0.000 0.262 159 N C -0.852 174.814 175.510 0.261 0.000 1.202 159 N CA 0.716 53.887 53.050 0.202 0.000 0.926 159 N CB 0.518 39.109 38.487 0.173 0.000 1.078 159 N HN 0.522 nan 8.380 nan 0.000 0.454 160 I N 0.809 121.470 120.570 0.151 0.000 2.569 160 I HA 0.330 4.502 4.170 0.004 0.000 0.290 160 I C -0.291 175.825 176.117 -0.002 0.000 1.088 160 I CA -1.049 60.234 61.300 -0.029 0.000 1.047 160 I CB 1.985 39.905 38.000 -0.133 0.000 1.237 160 I HN 0.354 nan 8.210 nan 0.000 0.421 161 A N 4.842 127.602 122.820 -0.099 0.000 2.269 161 A HA 0.764 5.087 4.320 0.004 0.000 0.302 161 A C 0.210 177.698 177.584 -0.160 0.000 1.266 161 A CA -0.434 51.571 52.037 -0.054 0.000 0.894 161 A CB 0.535 19.529 19.000 -0.009 0.000 1.147 161 A HN 0.809 nan 8.150 nan 0.000 0.537 162 A N 4.079 126.903 122.820 0.006 0.000 2.343 162 A HA 0.532 4.855 4.320 0.004 0.000 0.305 162 A C 0.100 177.674 177.584 -0.017 0.000 1.308 162 A CA -0.304 51.754 52.037 0.035 0.000 0.949 162 A CB -0.450 18.613 19.000 0.106 0.000 1.148 162 A HN 0.766 nan 8.150 nan 0.000 0.545 163 I N 3.426 123.940 120.570 -0.094 0.000 2.452 163 I HA 0.079 4.252 4.170 0.004 0.000 0.287 163 I C 1.497 177.652 176.117 0.063 0.000 1.079 163 I CA 0.326 61.595 61.300 -0.052 0.000 1.387 163 I CB 1.083 39.008 38.000 -0.124 0.000 1.404 163 I HN 0.834 nan 8.210 nan 0.000 0.522 164 T N 0.844 115.458 114.554 0.101 0.000 2.971 164 T HA 0.201 4.553 4.350 0.004 0.000 0.252 164 T C 0.422 175.185 174.700 0.105 0.000 1.022 164 T CA -0.137 62.005 62.100 0.071 0.000 0.980 164 T CB 0.614 69.514 68.868 0.053 0.000 1.044 164 T HN 0.564 nan 8.240 nan 0.000 0.501 165 E N 1.226 121.527 120.200 0.168 0.000 2.372 165 E HA 0.525 4.878 4.350 0.004 0.000 0.279 165 E C -1.681 175.071 176.600 0.253 0.000 0.946 165 E CA -0.420 56.092 56.400 0.187 0.000 0.769 165 E CB 2.484 32.265 29.700 0.135 0.000 1.230 165 E HN 0.370 nan 8.360 nan 0.000 0.442 166 S N 2.076 117.940 115.700 0.274 0.000 2.570 166 S HA 0.585 5.057 4.470 0.004 0.000 0.270 166 S C -1.539 173.217 174.600 0.261 0.000 1.149 166 S CA -0.952 57.414 58.200 0.276 0.000 0.837 166 S CB 1.969 65.332 63.200 0.272 0.000 1.124 166 S HN 0.376 nan 8.310 nan 0.000 0.465 167 D N 0.469 121.012 120.400 0.237 0.000 2.476 167 D HA 0.387 5.029 4.640 0.004 0.000 0.251 167 D C -0.732 175.707 176.300 0.232 0.000 1.291 167 D CA -0.353 53.773 54.000 0.210 0.000 0.939 167 D CB 0.590 41.486 40.800 0.159 0.000 1.221 167 D HN 0.728 nan 8.370 nan 0.000 0.567 168 K N 2.065 122.612 120.400 0.245 0.000 3.129 168 K HA -0.252 4.070 4.320 0.004 0.000 0.273 168 K C 0.165 176.932 176.600 0.279 0.000 1.123 168 K CA 0.547 56.978 56.287 0.240 0.000 0.800 168 K CB -1.428 31.184 32.500 0.187 0.000 1.238 168 K HN 0.420 nan 8.250 nan 0.000 0.492 169 F N 0.384 120.387 119.950 0.089 0.000 2.287 169 F HA 0.261 4.790 4.527 0.003 0.000 0.276 169 F C 0.743 176.539 175.800 -0.007 0.000 1.047 169 F CA 0.044 58.054 58.000 0.017 0.000 1.194 169 F CB 0.157 39.094 39.000 -0.106 0.000 1.118 169 F HN -0.048 nan 8.300 nan 0.000 0.556 170 F N 2.022 121.910 119.950 -0.102 0.000 2.553 170 F HA 0.220 4.749 4.527 0.003 0.000 0.356 170 F C 0.131 175.821 175.800 -0.184 0.000 1.142 170 F CA 0.072 57.815 58.000 -0.428 0.000 1.322 170 F CB 0.176 38.910 39.000 -0.443 0.000 1.126 170 F HN -0.222 nan 8.300 nan 0.000 0.599 171 I N 2.168 122.551 120.570 -0.311 0.000 2.433 171 I HA 0.159 4.331 4.170 0.004 0.000 0.292 171 I C -0.247 175.524 176.117 -0.576 0.000 1.001 171 I CA -0.902 60.205 61.300 -0.323 0.000 1.119 171 I CB 1.767 39.578 38.000 -0.314 0.000 1.289 171 I HN 0.547 nan 8.210 nan 0.000 0.438 172 Q N 4.762 123.967 119.800 -0.991 0.000 2.244 172 Q HA 0.234 4.576 4.340 0.004 0.000 0.278 172 Q C 0.964 176.640 176.000 -0.540 0.000 1.093 172 Q CA 1.102 56.212 55.803 -1.155 0.000 0.916 172 Q CB 0.387 28.274 28.738 -1.418 0.000 1.159 172 Q HN 0.988 nan 8.270 nan 0.000 0.384 173 G N 2.492 111.055 108.800 -0.395 0.000 2.157 173 G HA2 -0.324 3.638 3.960 0.004 0.000 0.239 173 G HA3 -0.324 3.638 3.960 0.004 0.000 0.239 173 G C 0.670 175.446 174.900 -0.206 0.000 0.982 173 G CA 0.555 45.525 45.100 -0.217 0.000 0.650 173 G HN 0.840 nan 8.290 nan 0.000 0.527 174 S N -0.220 115.264 115.700 -0.360 0.000 2.436 174 S HA 0.054 4.526 4.470 0.004 0.000 0.228 174 S C 1.452 175.890 174.600 -0.271 0.000 1.014 174 S CA 1.229 59.225 58.200 -0.340 0.000 0.950 174 S CB -0.156 62.594 63.200 -0.750 0.000 0.784 174 S HN 1.027 nan 8.310 nan 0.000 0.504 175 N N 0.823 119.293 118.700 -0.383 0.000 2.878 175 N HA -0.101 4.641 4.740 0.004 0.000 0.247 175 N C -0.517 174.671 175.510 -0.536 0.000 1.021 175 N CA 1.358 54.214 53.050 -0.324 0.000 0.873 175 N CB -1.492 36.917 38.487 -0.129 0.000 1.128 175 N HN 0.874 nan 8.380 nan 0.000 0.571 176 W N -0.010 120.992 121.300 -0.497 0.000 2.647 176 W HA 0.653 5.315 4.660 0.003 0.000 0.353 176 W C 0.241 176.633 176.519 -0.212 0.000 1.080 176 W CA -0.516 56.574 57.345 -0.425 0.000 1.208 176 W CB 0.369 29.636 29.460 -0.322 0.000 1.396 176 W HN -0.166 nan 8.180 nan 0.000 0.573 177 E N 0.805 121.168 120.200 0.272 0.000 2.676 177 E HA 0.360 4.712 4.350 0.004 0.000 0.222 177 E C 0.409 177.265 176.600 0.427 0.000 0.968 177 E CA -0.012 56.490 56.400 0.170 0.000 1.090 177 E CB 1.456 31.157 29.700 0.001 0.000 1.066 177 E HN 0.664 nan 8.360 nan 0.000 0.496 178 G N 0.140 109.258 108.800 0.531 0.000 2.550 178 G HA2 0.585 4.547 3.960 0.004 0.000 0.293 178 G HA3 0.585 4.547 3.960 0.004 0.000 0.293 178 G C -1.855 173.145 174.900 0.167 0.000 1.402 178 G CA -0.704 44.597 45.100 0.335 0.000 0.784 178 G HN 0.051 nan 8.290 nan 0.000 0.482 179 I N -0.409 120.235 120.570 0.123 0.000 2.619 179 I HA 0.667 4.839 4.170 0.004 0.000 0.292 179 I C -1.652 174.576 176.117 0.184 0.000 1.100 179 I CA -1.192 60.139 61.300 0.051 0.000 1.043 179 I CB 2.138 40.217 38.000 0.131 0.000 1.239 179 I HN 0.496 nan 8.210 nan 0.000 0.420 180 L N 7.856 129.114 121.223 0.058 0.000 2.301 180 L HA 0.656 4.998 4.340 0.004 0.000 0.278 180 L C 0.004 176.865 176.870 -0.016 0.000 1.022 180 L CA -0.035 54.808 54.840 0.006 0.000 0.854 180 L CB 0.999 42.905 42.059 -0.255 0.000 1.226 180 L HN 0.637 nan 8.230 nan 0.000 0.429 181 G N 5.155 114.009 108.800 0.091 0.000 2.360 181 G HA2 0.356 4.318 3.960 0.004 0.000 0.279 181 G HA3 0.356 4.318 3.960 0.004 0.000 0.279 181 G C 0.396 175.307 174.900 0.018 0.000 1.189 181 G CA -0.361 44.783 45.100 0.074 0.000 0.941 181 G HN 0.732 nan 8.290 nan 0.000 0.445 182 L N 2.000 123.191 121.223 -0.054 0.000 2.667 182 L HA 0.278 4.620 4.340 0.004 0.000 0.232 182 L C 1.773 178.627 176.870 -0.025 0.000 1.138 182 L CA -0.182 54.583 54.840 -0.125 0.000 0.921 182 L CB -0.011 41.791 42.059 -0.428 0.000 1.180 182 L HN 0.596 nan 8.230 nan 0.000 0.487 183 A N -0.929 121.854 122.820 -0.061 0.000 2.388 183 A HA 0.471 4.794 4.320 0.004 0.000 0.280 183 A C -0.691 176.680 177.584 -0.356 0.000 1.377 183 A CA -0.175 51.647 52.037 -0.358 0.000 0.863 183 A CB 0.096 18.946 19.000 -0.250 0.000 1.416 183 A HN 0.089 nan 8.150 nan 0.000 0.517 184 Y N -1.890 118.307 120.300 -0.172 0.000 2.374 184 Y HA 0.435 4.987 4.550 0.004 0.000 0.322 184 Y C 1.616 177.503 175.900 -0.023 0.000 1.275 184 Y CA 0.180 58.245 58.100 -0.059 0.000 1.307 184 Y CB 1.013 39.443 38.460 -0.050 0.000 1.282 184 Y HN 0.633 nan 8.280 nan 0.000 0.509 185 A N 0.571 123.511 122.820 0.200 0.000 2.070 185 A HA -0.167 4.155 4.320 0.004 0.000 0.220 185 A C 1.740 179.376 177.584 0.088 0.000 1.159 185 A CA 1.549 53.656 52.037 0.116 0.000 0.656 185 A CB -0.581 18.483 19.000 0.107 0.000 0.800 185 A HN 0.901 nan 8.150 nan 0.000 0.453 186 E N -0.084 120.183 120.200 0.112 0.000 2.209 186 E HA -0.159 4.193 4.350 0.004 0.000 0.196 186 E C 1.554 178.201 176.600 0.078 0.000 0.993 186 E CA 1.475 57.932 56.400 0.095 0.000 0.819 186 E CB -0.317 29.460 29.700 0.129 0.000 0.745 186 E HN 0.919 nan 8.360 nan 0.000 0.477 187 I N -3.507 117.072 120.570 0.015 0.000 3.941 187 I HA 0.431 4.603 4.170 0.004 0.000 0.335 187 I C 0.473 176.546 176.117 -0.073 0.000 1.402 187 I CA -0.623 60.626 61.300 -0.084 0.000 1.112 187 I CB 0.298 38.079 38.000 -0.365 0.000 1.043 187 I HN -0.173 nan 8.210 nan 0.000 0.395 188 A N 2.235 125.046 122.820 -0.015 0.000 2.462 188 A HA 0.526 4.849 4.320 0.004 0.000 0.243 188 A C 0.167 177.742 177.584 -0.014 0.000 1.076 188 A CA -0.216 51.823 52.037 0.004 0.000 0.773 188 A CB 0.333 19.362 19.000 0.049 0.000 1.010 188 A HN 0.351 nan 8.150 nan 0.000 0.493 189 R N 2.071 122.551 120.500 -0.035 0.000 2.540 189 R HA 0.366 4.708 4.340 0.004 0.000 0.287 189 R C -2.248 174.056 176.300 0.008 0.000 0.980 189 R CA -2.275 53.794 56.100 -0.051 0.000 0.966 189 R CB 0.308 30.512 30.300 -0.160 0.000 1.106 189 R HN 0.408 nan 8.270 nan 0.000 0.480 190 P HA -0.087 nan 4.420 nan 0.000 0.221 190 P C -0.512 176.791 177.300 0.005 0.000 1.150 190 P CA 1.219 64.321 63.100 0.005 0.000 0.800 190 P CB 0.337 32.051 31.700 0.024 0.000 0.787 191 D N -3.289 117.121 120.400 0.017 0.000 2.768 191 D HA 0.074 4.716 4.640 0.004 0.000 0.327 191 D C -0.436 175.881 176.300 0.028 0.000 1.302 191 D CA -0.667 53.344 54.000 0.018 0.000 0.897 191 D CB -0.456 40.356 40.800 0.019 0.000 1.420 191 D HN -0.237 nan 8.370 nan 0.000 0.494 192 D N -1.184 119.233 120.400 0.029 0.000 2.363 192 D HA -0.027 4.615 4.640 0.004 0.000 0.226 192 D C 1.024 177.349 176.300 0.042 0.000 1.020 192 D CA 0.651 54.674 54.000 0.039 0.000 0.892 192 D CB -0.333 40.489 40.800 0.036 0.000 0.900 192 D HN 0.271 nan 8.370 nan 0.000 0.531 193 S N -0.741 114.981 115.700 0.037 0.000 2.558 193 S HA 0.052 4.524 4.470 0.004 0.000 0.217 193 S C 0.753 175.381 174.600 0.046 0.000 0.975 193 S CA -0.641 57.582 58.200 0.038 0.000 0.912 193 S CB -0.368 62.850 63.200 0.030 0.000 0.776 193 S HN 0.212 nan 8.310 nan 0.000 0.526 194 L N 3.421 124.676 121.223 0.055 0.000 2.385 194 L HA 0.349 4.692 4.340 0.004 0.000 0.285 194 L C 0.215 177.134 176.870 0.082 0.000 1.125 194 L CA -0.137 54.745 54.840 0.071 0.000 0.890 194 L CB 0.091 42.198 42.059 0.080 0.000 1.251 194 L HN 0.265 nan 8.230 nan 0.000 0.445 195 E N 6.604 126.850 120.200 0.077 0.000 2.415 195 E HA 0.126 4.478 4.350 0.004 0.000 0.260 195 E C -2.165 174.496 176.600 0.103 0.000 1.016 195 E CA -1.503 54.943 56.400 0.077 0.000 0.924 195 E CB 0.610 30.341 29.700 0.052 0.000 0.961 195 E HN 0.426 nan 8.360 nan 0.000 0.459 196 P HA -0.030 nan 4.420 nan 0.000 0.272 196 P C -0.035 177.354 177.300 0.148 0.000 1.230 196 P CA -0.167 63.023 63.100 0.149 0.000 0.788 196 P CB 0.384 32.161 31.700 0.128 0.000 0.949 197 F N 1.875 121.849 119.950 0.040 0.000 2.091 197 F HA -0.241 4.287 4.527 0.002 0.000 0.299 197 F C 1.959 177.740 175.800 -0.033 0.000 1.103 197 F CA 1.579 59.555 58.000 -0.041 0.000 1.228 197 F CB -0.696 38.181 39.000 -0.206 0.000 0.984 197 F HN 0.209 nan 8.300 nan 0.000 0.477 198 F N 1.358 121.251 119.950 -0.095 0.000 2.216 198 F HA -0.140 4.390 4.527 0.006 0.000 0.300 198 F C 1.957 177.647 175.800 -0.183 0.000 1.085 198 F CA 2.071 59.957 58.000 -0.190 0.000 1.326 198 F CB -0.693 38.276 39.000 -0.052 0.000 1.027 198 F HN 0.016 nan 8.300 nan 0.000 0.497 199 D N -0.947 119.468 120.400 0.026 0.000 2.117 199 D HA -0.173 4.469 4.640 0.004 0.000 0.197 199 D C 2.376 178.583 176.300 -0.154 0.000 0.987 199 D CA 1.660 55.654 54.000 -0.010 0.000 0.829 199 D CB -0.202 40.638 40.800 0.066 0.000 0.961 199 D HN 0.156 nan 8.370 nan 0.000 0.460 200 S N 0.109 115.671 115.700 -0.230 0.000 2.368 200 S HA -0.106 4.366 4.470 0.004 0.000 0.224 200 S C 1.773 176.131 174.600 -0.403 0.000 1.029 200 S CA 0.314 58.352 58.200 -0.269 0.000 0.988 200 S CB -0.255 62.793 63.200 -0.253 0.000 0.838 200 S HN 0.176 nan 8.310 nan 0.000 0.462 201 L N 1.872 122.688 121.223 -0.680 0.000 2.012 201 L HA -0.054 4.288 4.340 0.004 0.000 0.210 201 L C 2.157 178.741 176.870 -0.478 0.000 1.073 201 L CA 1.638 56.063 54.840 -0.691 0.000 0.748 201 L CB -0.633 40.837 42.059 -0.981 0.000 0.891 201 L HN 0.130 nan 8.230 nan 0.000 0.431 202 V N -0.548 119.080 119.914 -0.477 0.000 2.427 202 V HA -0.246 3.877 4.120 0.004 0.000 0.248 202 V C 2.563 178.564 176.094 -0.156 0.000 1.051 202 V CA 1.811 63.940 62.300 -0.285 0.000 1.048 202 V CB -0.615 31.090 31.823 -0.197 0.000 0.666 202 V HN 0.438 nan 8.190 nan 0.000 0.456 203 K N -0.352 119.959 120.400 -0.149 0.000 2.097 203 K HA -0.138 4.184 4.320 0.004 0.000 0.205 203 K C 2.091 178.625 176.600 -0.110 0.000 1.050 203 K CA 1.308 57.539 56.287 -0.093 0.000 0.938 203 K CB -0.074 32.381 32.500 -0.076 0.000 0.718 203 K HN 0.525 nan 8.250 nan 0.000 0.442 204 Q N -0.137 119.569 119.800 -0.156 0.000 2.384 204 Q HA 0.005 4.347 4.340 0.004 0.000 0.207 204 Q C 0.611 176.496 176.000 -0.193 0.000 0.904 204 Q CA 0.509 56.219 55.803 -0.154 0.000 0.933 204 Q CB 0.985 29.634 28.738 -0.147 0.000 1.077 204 Q HN 0.298 nan 8.270 nan 0.000 0.522 205 T N -4.005 110.423 114.554 -0.210 0.000 2.724 205 T HA 0.283 4.635 4.350 0.004 0.000 0.274 205 T C -0.064 174.514 174.700 -0.203 0.000 0.984 205 T CA -0.745 61.212 62.100 -0.240 0.000 1.024 205 T CB 0.873 69.638 68.868 -0.171 0.000 1.320 205 T HN 0.099 nan 8.240 nan 0.000 0.555 206 H N -0.905 118.133 119.070 -0.054 0.000 2.507 206 H HA 0.478 5.036 4.556 0.004 0.000 0.294 206 H C -0.060 175.250 175.328 -0.031 0.000 1.064 206 H CA -0.610 55.416 56.048 -0.036 0.000 1.138 206 H CB 0.280 30.032 29.762 -0.018 0.000 1.515 206 H HN 0.213 nan 8.280 nan 0.000 0.547 207 V N 3.235 123.169 119.914 0.034 0.000 2.529 207 V HA 0.007 4.129 4.120 0.004 0.000 0.292 207 V C -1.770 174.345 176.094 0.035 0.000 1.028 207 V CA -1.405 60.902 62.300 0.011 0.000 1.074 207 V CB 0.466 32.238 31.823 -0.086 0.000 0.958 207 V HN 0.243 nan 8.190 nan 0.000 0.481 208 P HA 0.032 nan 4.420 nan 0.000 0.267 208 P C -0.058 177.349 177.300 0.179 0.000 1.200 208 P CA -0.174 62.993 63.100 0.111 0.000 0.772 208 P CB 0.280 32.048 31.700 0.113 0.000 0.855 209 N N 2.918 121.735 118.700 0.194 0.000 3.103 209 N HA 0.187 4.929 4.740 0.004 0.000 0.305 209 N C -0.935 174.799 175.510 0.374 0.000 1.232 209 N CA 0.241 53.487 53.050 0.327 0.000 1.190 209 N CB -1.178 37.457 38.487 0.247 0.000 1.461 209 N HN 0.355 nan 8.380 nan 0.000 0.538 210 L N 1.536 123.030 121.223 0.451 0.000 2.612 210 L HA 0.600 4.942 4.340 0.004 0.000 0.256 210 L C -1.831 175.244 176.870 0.341 0.000 0.949 210 L CA -0.914 54.074 54.840 0.247 0.000 0.867 210 L CB 1.065 43.202 42.059 0.129 0.000 1.417 210 L HN 0.136 nan 8.230 nan 0.000 0.414 211 F N 1.224 121.165 119.950 -0.014 0.000 2.645 211 F HA 0.910 5.440 4.527 0.004 0.000 0.310 211 F C -1.085 174.679 175.800 -0.061 0.000 1.102 211 F CA -0.442 57.538 58.000 -0.033 0.000 0.952 211 F CB 1.681 40.580 39.000 -0.169 0.000 1.326 211 F HN 0.479 nan 8.300 nan 0.000 0.456 212 S N 1.693 117.441 115.700 0.080 0.000 2.570 212 S HA 0.864 5.336 4.470 0.004 0.000 0.286 212 S C -1.563 173.014 174.600 -0.038 0.000 1.099 212 S CA -0.845 57.248 58.200 -0.178 0.000 0.913 212 S CB 1.943 64.886 63.200 -0.429 0.000 1.085 212 S HN 0.867 nan 8.310 nan 0.000 0.480 213 L N 1.745 122.877 121.223 -0.151 0.000 2.381 213 L HA 0.551 4.893 4.340 0.004 0.000 0.274 213 L C -0.430 176.391 176.870 -0.081 0.000 0.988 213 L CA -0.378 54.434 54.840 -0.047 0.000 0.824 213 L CB 2.064 44.133 42.059 0.017 0.000 1.263 213 L HN 0.783 nan 8.230 nan 0.000 0.410 214 Q N 5.082 124.905 119.800 0.038 0.000 2.456 214 Q HA 0.471 4.813 4.340 0.004 0.000 0.252 214 Q C -1.601 174.370 176.000 -0.048 0.000 1.042 214 Q CA -0.531 55.335 55.803 0.105 0.000 0.766 214 Q CB 1.068 29.958 28.738 0.252 0.000 1.196 214 Q HN 0.620 nan 8.270 nan 0.000 0.504 215 L N 3.151 124.282 121.223 -0.153 0.000 2.289 215 L HA 0.530 4.872 4.340 0.004 0.000 0.285 215 L C -0.485 176.299 176.870 -0.144 0.000 1.049 215 L CA -0.784 53.815 54.840 -0.402 0.000 0.804 215 L CB 1.242 42.874 42.059 -0.710 0.000 1.195 215 L HN 0.630 nan 8.230 nan 0.000 0.428 216 c N 2.096 120.689 118.600 -0.012 0.000 2.493 216 c HA 0.768 5.341 4.570 0.004 0.000 0.326 216 c C 0.942 175.145 174.090 0.189 0.000 1.200 216 c CA -0.667 55.714 56.329 0.086 0.000 1.739 216 c CB 1.278 43.828 42.510 0.067 0.000 2.300 216 c HN 0.956 nan 8.230 nan 0.000 0.500 230 S N 1.241 116.930 115.700 -0.019 0.000 2.533 230 S HA 0.528 5.000 4.470 0.004 0.000 0.282 230 S C 0.259 174.838 174.600 -0.034 0.000 1.304 230 S CA 0.202 58.387 58.200 -0.025 0.000 1.063 230 S CB 0.754 63.949 63.200 -0.008 0.000 0.881 230 S HN 1.766 nan 8.310 nan 0.000 0.493 231 V N 0.252 120.123 119.914 -0.071 0.000 3.158 231 V HA 1.076 5.198 4.120 0.004 0.000 0.315 231 V C 0.402 176.492 176.094 -0.006 0.000 1.148 231 V CA -0.249 62.032 62.300 -0.032 0.000 1.042 231 V CB 1.324 33.096 31.823 -0.083 0.000 1.101 231 V HN 1.167 nan 8.190 nan 0.000 0.448 232 G N -1.637 107.234 108.800 0.118 0.000 2.749 232 G HA2 0.946 4.908 3.960 0.004 0.000 0.300 232 G HA3 0.946 4.908 3.960 0.004 0.000 0.300 232 G C -0.354 174.641 174.900 0.158 0.000 1.352 232 G CA -0.088 45.072 45.100 0.100 0.000 0.789 232 G HN 1.969 nan 8.290 nan 0.000 0.509 233 G N -1.682 107.156 108.800 0.064 0.000 2.345 233 G HA2 0.551 4.513 3.960 0.004 0.000 0.285 233 G HA3 0.551 4.513 3.960 0.004 0.000 0.285 233 G C -1.297 173.612 174.900 0.015 0.000 1.297 233 G CA 0.333 45.447 45.100 0.023 0.000 0.875 233 G HN 1.394 nan 8.290 nan 0.000 0.506 234 S N -0.344 115.371 115.700 0.024 0.000 2.547 234 S HA 0.679 5.151 4.470 0.004 0.000 0.281 234 S C -0.480 174.155 174.600 0.058 0.000 1.118 234 S CA -0.486 57.744 58.200 0.050 0.000 0.947 234 S CB 1.728 64.979 63.200 0.085 0.000 1.053 234 S HN 0.847 nan 8.310 nan 0.000 0.482 235 M N 4.494 124.127 119.600 0.056 0.000 2.072 235 M HA 0.494 4.976 4.480 0.004 0.000 0.331 235 M C -1.714 174.656 176.300 0.116 0.000 1.004 235 M CA -0.663 54.679 55.300 0.071 0.000 0.952 235 M CB 0.219 32.829 32.600 0.016 0.000 1.511 235 M HN 0.443 nan 8.290 nan 0.000 0.422 236 I N 7.080 127.747 120.570 0.162 0.000 2.297 236 I HA 0.306 4.478 4.170 0.004 0.000 0.291 236 I C -0.132 176.113 176.117 0.214 0.000 1.033 236 I CA -0.445 60.962 61.300 0.179 0.000 1.253 236 I CB 0.409 38.535 38.000 0.211 0.000 1.396 236 I HN 0.744 nan 8.210 nan 0.000 0.476 237 I N 5.318 126.012 120.570 0.206 0.000 2.371 237 I HA 0.369 4.541 4.170 0.004 0.000 0.290 237 I C 1.236 177.498 176.117 0.242 0.000 1.028 237 I CA 0.081 61.544 61.300 0.273 0.000 1.345 237 I CB 1.196 39.333 38.000 0.227 0.000 1.407 237 I HN 0.861 nan 8.210 nan 0.000 0.501 238 G N 4.050 113.034 108.800 0.306 0.000 2.175 238 G HA2 -0.110 3.852 3.960 0.004 0.000 0.244 238 G HA3 -0.110 3.852 3.960 0.004 0.000 0.244 238 G C 0.237 175.244 174.900 0.177 0.000 0.982 238 G CA -0.183 45.053 45.100 0.226 0.000 0.641 238 G HN 1.183 nan 8.290 nan 0.000 0.527 239 G N -1.278 107.626 108.800 0.174 0.000 2.489 239 G HA2 0.595 4.557 3.960 0.004 0.000 0.305 239 G HA3 0.595 4.557 3.960 0.004 0.000 0.305 239 G C -1.570 173.413 174.900 0.139 0.000 1.311 239 G CA -0.436 44.748 45.100 0.140 0.000 0.813 239 G HN 0.748 nan 8.290 nan 0.000 0.480 240 I N 1.096 121.740 120.570 0.124 0.000 2.418 240 I HA 0.290 4.462 4.170 0.004 0.000 0.287 240 I C -1.214 174.930 176.117 0.044 0.000 1.008 240 I CA -0.617 60.757 61.300 0.122 0.000 1.104 240 I CB 2.100 40.108 38.000 0.014 0.000 1.264 240 I HN 0.317 nan 8.210 nan 0.000 0.438 241 D N 5.779 126.236 120.400 0.095 0.000 2.428 241 D HA 0.138 4.780 4.640 0.004 0.000 0.221 241 D C 1.057 177.252 176.300 -0.174 0.000 1.123 241 D CA -0.067 53.932 54.000 -0.003 0.000 0.869 241 D CB 0.631 41.449 40.800 0.030 0.000 1.032 241 D HN 0.481 nan 8.370 nan 0.000 0.506 242 H N 1.514 120.535 119.070 -0.082 0.000 2.545 242 H HA -0.074 4.484 4.556 0.003 0.000 0.282 242 H C 1.655 176.708 175.328 -0.460 0.000 1.020 242 H CA 0.877 56.732 56.048 -0.322 0.000 1.243 242 H CB 0.379 29.996 29.762 -0.242 0.000 1.377 242 H HN 0.370 nan 8.280 nan 0.000 0.581 243 S N 0.378 115.973 115.700 -0.176 0.000 2.607 243 S HA 0.039 4.512 4.470 0.004 0.000 0.224 243 S C 1.729 176.204 174.600 -0.208 0.000 0.969 243 S CA 0.069 58.165 58.200 -0.173 0.000 0.927 243 S CB -0.319 62.827 63.200 -0.089 0.000 0.772 243 S HN 0.293 nan 8.310 nan 0.000 0.533 244 L N 0.112 121.148 121.223 -0.312 0.000 2.585 244 L HA 0.374 4.716 4.340 0.004 0.000 0.226 244 L C 0.225 176.936 176.870 -0.267 0.000 1.113 244 L CA -0.269 54.381 54.840 -0.316 0.000 0.876 244 L CB -0.137 41.630 42.059 -0.486 0.000 1.072 244 L HN 0.569 nan 8.230 nan 0.000 0.468 245 Y N -2.028 118.044 120.300 -0.380 0.000 2.615 245 Y HA 0.682 5.234 4.550 0.003 0.000 0.341 245 Y C -0.312 175.512 175.900 -0.127 0.000 1.089 245 Y CA -1.404 56.566 58.100 -0.216 0.000 1.049 245 Y CB 0.969 39.317 38.460 -0.187 0.000 1.296 245 Y HN -0.078 nan 8.280 nan 0.000 0.470 246 T N -0.885 113.683 114.554 0.023 0.000 2.940 246 T HA 0.819 5.171 4.350 0.004 0.000 0.288 246 T C 0.446 175.221 174.700 0.124 0.000 1.045 246 T CA -0.273 61.799 62.100 -0.047 0.000 1.018 246 T CB 1.072 69.879 68.868 -0.102 0.000 1.151 246 T HN 2.272 nan 8.240 nan 0.000 0.529 247 G N 1.203 110.045 108.800 0.070 0.000 2.598 247 G HA2 -0.076 3.886 3.960 0.004 0.000 0.244 247 G HA3 -0.076 3.886 3.960 0.004 0.000 0.244 247 G C -0.172 174.848 174.900 0.199 0.000 1.302 247 G CA -0.262 44.910 45.100 0.119 0.000 0.903 247 G HN 1.234 nan 8.290 nan 0.000 0.575 248 S N -0.616 115.180 115.700 0.160 0.000 2.616 248 S HA 0.644 5.116 4.470 0.004 0.000 0.277 248 S C 0.441 175.015 174.600 -0.043 0.000 1.234 248 S CA -0.532 57.690 58.200 0.037 0.000 1.028 248 S CB 1.397 64.522 63.200 -0.124 0.000 0.988 248 S HN 0.635 nan 8.310 nan 0.000 0.522 249 L N 1.999 123.072 121.223 -0.250 0.000 2.276 249 L HA 0.378 4.721 4.340 0.004 0.000 0.286 249 L C -1.118 175.332 176.870 -0.700 0.000 1.061 249 L CA -0.296 54.258 54.840 -0.477 0.000 0.807 249 L CB 0.571 42.277 42.059 -0.587 0.000 1.177 249 L HN 0.654 nan 8.230 nan 0.000 0.429 250 W N 2.843 123.738 121.300 -0.675 0.000 2.478 250 W HA 0.443 5.105 4.660 0.004 0.000 0.318 250 W C -0.672 175.247 176.519 -0.999 0.000 1.062 250 W CA -0.232 56.562 57.345 -0.918 0.000 1.210 250 W CB 0.983 29.537 29.460 -1.510 0.000 1.325 250 W HN 0.224 nan 8.180 nan 0.000 0.496 251 Y N 1.575 121.726 120.300 -0.249 0.000 2.360 251 Y HA 0.505 5.057 4.550 0.003 0.000 0.337 251 Y C 0.570 176.631 175.900 0.268 0.000 1.039 251 Y CA -0.716 57.380 58.100 -0.008 0.000 1.109 251 Y CB 2.130 40.566 38.460 -0.040 0.000 1.201 251 Y HN 0.169 nan 8.280 nan 0.000 0.458 252 T N 4.926 119.796 114.554 0.526 0.000 2.856 252 T HA 0.505 4.857 4.350 0.004 0.000 0.283 252 T C -2.895 171.987 174.700 0.305 0.000 1.008 252 T CA -2.728 59.653 62.100 0.470 0.000 0.997 252 T CB 1.116 70.244 68.868 0.433 0.000 0.992 252 T HN 0.230 nan 8.240 nan 0.000 0.454 253 P HA 0.288 nan 4.420 nan 0.000 0.271 253 P C -0.487 176.927 177.300 0.190 0.000 1.216 253 P CA -0.221 62.988 63.100 0.182 0.000 0.776 253 P CB 0.285 32.073 31.700 0.147 0.000 0.881 254 I N 3.610 124.294 120.570 0.191 0.000 2.363 254 I HA 0.130 4.302 4.170 0.004 0.000 0.292 254 I C 1.962 178.186 176.117 0.178 0.000 1.075 254 I CA 0.011 61.448 61.300 0.228 0.000 1.333 254 I CB 0.474 38.643 38.000 0.281 0.000 1.415 254 I HN 0.432 nan 8.210 nan 0.000 0.502 255 R N 5.964 126.581 120.500 0.194 0.000 2.092 255 R HA 0.051 4.393 4.340 0.004 0.000 0.231 255 R C 0.731 177.104 176.300 0.122 0.000 1.119 255 R CA 1.052 57.245 56.100 0.154 0.000 0.970 255 R CB 0.327 30.732 30.300 0.175 0.000 0.864 255 R HN 0.610 nan 8.270 nan 0.000 0.440 256 R N 0.201 120.806 120.500 0.175 0.000 2.566 256 R HA 0.109 4.451 4.340 0.004 0.000 0.271 256 R C -1.614 174.782 176.300 0.160 0.000 1.071 256 R CA -0.450 55.704 56.100 0.089 0.000 0.915 256 R CB 1.591 31.884 30.300 -0.012 0.000 1.228 256 R HN 0.023 nan 8.270 nan 0.000 0.449 257 E N 4.888 125.024 120.200 -0.106 0.000 1.856 257 E HA 0.096 4.448 4.350 0.004 0.000 0.263 257 E C -0.241 176.303 176.600 -0.093 0.000 1.137 257 E CA -0.062 56.045 56.400 -0.488 0.000 1.007 257 E CB 0.285 29.386 29.700 -0.999 0.000 1.117 257 E HN 0.491 nan 8.360 nan 0.000 0.438 258 W N 1.592 122.851 121.300 -0.070 0.000 4.559 258 W HA 0.180 4.842 4.660 0.003 0.000 0.172 258 W C -0.169 176.318 176.519 -0.053 0.000 3.305 258 W CA -0.320 57.011 57.345 -0.024 0.000 1.529 258 W CB -0.722 28.695 29.460 -0.071 0.000 1.951 258 W HN 0.042 nan 8.180 nan 0.000 0.514 259 Y N 0.996 121.066 120.300 -0.384 0.000 2.279 259 Y HA 0.163 4.715 4.550 0.004 0.000 0.350 259 Y C 0.124 175.968 175.900 -0.094 0.000 1.288 259 Y CA 0.045 57.935 58.100 -0.349 0.000 1.547 259 Y CB -0.135 37.972 38.460 -0.587 0.000 1.381 259 Y HN -0.137 nan 8.280 nan 0.000 0.630 260 Y N 0.844 121.347 120.300 0.338 0.000 2.568 260 Y HA 0.090 4.642 4.550 0.003 0.000 0.338 260 Y C 0.478 176.542 175.900 0.274 0.000 1.245 260 Y CA -0.268 58.050 58.100 0.363 0.000 1.667 260 Y CB -0.376 38.315 38.460 0.384 0.000 1.568 260 Y HN 0.425 nan 8.280 nan 0.000 0.471 261 E N 2.996 123.422 120.200 0.377 0.000 2.259 261 E HA 0.446 4.799 4.350 0.004 0.000 0.281 261 E C -0.689 176.077 176.600 0.276 0.000 1.027 261 E CA -0.541 56.044 56.400 0.309 0.000 0.838 261 E CB 0.842 30.811 29.700 0.450 0.000 1.066 261 E HN 0.434 nan 8.360 nan 0.000 0.401 262 V N 1.636 121.674 119.914 0.207 0.000 3.164 262 V HA 0.614 4.736 4.120 0.004 0.000 0.313 262 V C -0.712 175.458 176.094 0.128 0.000 1.188 262 V CA -1.032 61.370 62.300 0.170 0.000 1.058 262 V CB 1.829 33.742 31.823 0.151 0.000 1.110 262 V HN 0.523 nan 8.190 nan 0.000 0.453 263 I N 1.778 122.405 120.570 0.094 0.000 2.418 263 I HA 0.507 4.679 4.170 0.004 0.000 0.287 263 I C -0.427 175.701 176.117 0.019 0.000 1.008 263 I CA -0.559 60.788 61.300 0.079 0.000 1.104 263 I CB 1.506 39.563 38.000 0.095 0.000 1.264 263 I HN 0.590 nan 8.210 nan 0.000 0.438 264 I N 6.426 127.011 120.570 0.025 0.000 2.342 264 I HA 0.165 4.337 4.170 0.004 0.000 0.291 264 I C 1.218 177.367 176.117 0.054 0.000 1.010 264 I CA -0.258 61.022 61.300 -0.033 0.000 1.308 264 I CB 1.659 39.617 38.000 -0.069 0.000 1.400 264 I HN 0.494 nan 8.210 nan 0.000 0.488 265 V N 2.776 122.690 119.914 0.000 0.000 3.661 265 V HA 0.401 4.523 4.120 0.004 0.000 0.271 265 V C 0.546 176.658 176.094 0.031 0.000 1.315 265 V CA 0.080 62.414 62.300 0.057 0.000 1.072 265 V CB -0.039 31.792 31.823 0.013 0.000 0.830 265 V HN 0.862 nan 8.190 nan 0.000 0.443 266 R N -0.332 120.089 120.500 -0.131 0.000 2.604 266 R HA 0.676 5.018 4.340 0.004 0.000 0.261 266 R C -2.434 173.639 176.300 -0.379 0.000 1.080 266 R CA -0.365 55.571 56.100 -0.274 0.000 0.917 266 R CB 2.658 32.610 30.300 -0.579 0.000 1.252 266 R HN 0.071 nan 8.270 nan 0.000 0.456 267 V N 2.946 122.572 119.914 -0.480 0.000 2.638 267 V HA 0.466 4.588 4.120 0.004 0.000 0.306 267 V C -0.768 175.238 176.094 -0.147 0.000 1.052 267 V CA -0.737 61.351 62.300 -0.353 0.000 0.885 267 V CB 1.952 33.428 31.823 -0.577 0.000 0.999 267 V HN 0.776 nan 8.190 nan 0.000 0.424 268 E N 4.446 124.616 120.200 -0.049 0.000 2.238 268 E HA 0.612 4.964 4.350 0.004 0.000 0.267 268 E C -1.459 175.135 176.600 -0.010 0.000 0.887 268 E CA -0.863 55.528 56.400 -0.014 0.000 0.769 268 E CB 2.691 32.416 29.700 0.042 0.000 1.187 268 E HN 0.379 nan 8.360 nan 0.000 0.416 269 I N 2.868 123.438 120.570 -0.001 0.000 2.382 269 I HA 0.193 4.365 4.170 0.004 0.000 0.286 269 I C -0.077 176.062 176.117 0.036 0.000 1.002 269 I CA -0.820 60.491 61.300 0.019 0.000 1.135 269 I CB 0.806 38.811 38.000 0.009 0.000 1.288 269 I HN 0.581 nan 8.210 nan 0.000 0.448 270 N N 5.140 123.876 118.700 0.061 0.000 2.699 270 N HA -0.213 4.529 4.740 0.004 0.000 0.256 270 N C 1.229 176.764 175.510 0.042 0.000 0.993 270 N CA 1.361 54.447 53.050 0.061 0.000 0.759 270 N CB -0.704 37.821 38.487 0.063 0.000 0.906 270 N HN 1.122 nan 8.380 nan 0.000 0.541 271 G N -1.582 107.241 108.800 0.038 0.000 2.245 271 G HA2 -0.340 3.622 3.960 0.004 0.000 0.264 271 G HA3 -0.340 3.622 3.960 0.004 0.000 0.264 271 G C -0.211 174.698 174.900 0.014 0.000 0.985 271 G CA 0.536 45.656 45.100 0.032 0.000 0.625 271 G HN 0.465 nan 8.290 nan 0.000 0.536 272 Q N 1.283 121.088 119.800 0.009 0.000 2.322 272 Q HA 0.392 4.735 4.340 0.004 0.000 0.256 272 Q C -0.178 175.813 176.000 -0.014 0.000 0.960 272 Q CA -0.550 55.251 55.803 -0.003 0.000 0.934 272 Q CB 1.421 30.159 28.738 -0.001 0.000 1.200 272 Q HN 0.456 nan 8.270 nan 0.000 0.435 273 D N 2.254 122.636 120.400 -0.030 0.000 2.525 273 D HA -0.085 4.557 4.640 0.004 0.000 0.235 273 D C 0.818 177.114 176.300 -0.006 0.000 1.137 273 D CA 0.264 54.240 54.000 -0.040 0.000 0.868 273 D CB 0.860 41.626 40.800 -0.057 0.000 1.180 273 D HN 0.510 nan 8.370 nan 0.000 0.465 274 L N 2.952 124.189 121.223 0.023 0.000 2.376 274 L HA -0.037 4.306 4.340 0.004 0.000 0.219 274 L C 0.966 177.877 176.870 0.069 0.000 1.133 274 L CA 0.415 55.293 54.840 0.062 0.000 0.816 274 L CB -0.356 41.779 42.059 0.128 0.000 0.933 274 L HN 0.631 nan 8.230 nan 0.000 0.449 275 K N 0.796 121.237 120.400 0.069 0.000 3.372 275 K HA -0.165 4.157 4.320 0.004 0.000 0.272 275 K C -0.445 176.158 176.600 0.006 0.000 1.037 275 K CA 0.579 56.882 56.287 0.027 0.000 0.777 275 K CB -1.284 31.217 32.500 0.001 0.000 1.347 275 K HN 0.308 nan 8.250 nan 0.000 0.460 276 M N 0.223 119.820 119.600 -0.005 0.000 2.664 276 M HA 0.217 4.699 4.480 0.004 0.000 0.314 276 M C 0.243 176.414 176.300 -0.214 0.000 1.200 276 M CA -0.968 54.239 55.300 -0.155 0.000 0.916 276 M CB 1.307 33.710 32.600 -0.328 0.000 1.717 276 M HN 0.046 nan 8.290 nan 0.000 0.470 277 D N 1.400 121.683 120.400 -0.194 0.000 2.487 277 D HA -0.021 4.622 4.640 0.004 0.000 0.243 277 D C 1.065 177.189 176.300 -0.293 0.000 1.154 277 D CA -0.011 53.888 54.000 -0.167 0.000 0.876 277 D CB 0.999 41.730 40.800 -0.115 0.000 1.161 277 D HN 0.852 nan 8.370 nan 0.000 0.478 278 c N 3.646 122.133 118.600 -0.187 0.000 2.449 278 c HA 0.059 4.631 4.570 0.004 0.000 0.283 278 c C 1.972 176.002 174.090 -0.099 0.000 1.453 278 c CA -0.234 55.993 56.329 -0.169 0.000 1.779 278 c CB -0.646 41.918 42.510 0.090 0.000 1.779 278 c HN 0.583 nan 8.230 nan 0.000 0.546 279 K N 0.975 121.343 120.400 -0.054 0.000 2.283 279 K HA -0.069 4.253 4.320 0.004 0.000 0.202 279 K C 2.041 178.693 176.600 0.086 0.000 1.048 279 K CA 1.146 57.482 56.287 0.081 0.000 0.948 279 K CB -0.136 32.431 32.500 0.113 0.000 0.742 279 K HN 0.557 nan 8.250 nan 0.000 0.458 280 E N 0.252 120.382 120.200 -0.117 0.000 2.153 280 E HA -0.178 4.174 4.350 0.004 0.000 0.194 280 E C 1.684 178.269 176.600 -0.025 0.000 0.988 280 E CA 1.269 57.602 56.400 -0.113 0.000 0.811 280 E CB -0.201 29.344 29.700 -0.258 0.000 0.746 280 E HN 0.551 nan 8.360 nan 0.000 0.466 281 Y N 0.591 120.934 120.300 0.071 0.000 2.509 281 Y HA -0.008 4.544 4.550 0.004 0.000 0.293 281 Y C 1.402 177.327 175.900 0.042 0.000 1.133 281 Y CA 0.286 58.412 58.100 0.042 0.000 1.283 281 Y CB 0.224 38.694 38.460 0.016 0.000 1.001 281 Y HN 0.007 nan 8.280 nan 0.000 0.555 282 N N -0.942 117.877 118.700 0.197 0.000 2.351 282 N HA 0.000 4.742 4.740 0.004 0.000 0.254 282 N C -1.104 174.460 175.510 0.089 0.000 1.241 282 N CA -0.140 52.998 53.050 0.147 0.000 0.883 282 N CB 0.245 38.843 38.487 0.184 0.000 1.202 282 N HN 0.298 nan 8.380 nan 0.000 0.512 283 Y N 2.879 123.093 120.300 -0.143 0.000 2.383 283 Y HA 0.105 4.657 4.550 0.004 0.000 0.344 283 Y C 0.821 176.529 175.900 -0.320 0.000 0.986 283 Y CA -0.403 57.393 58.100 -0.507 0.000 1.175 283 Y CB 0.674 38.794 38.460 -0.567 0.000 1.152 283 Y HN 0.015 nan 8.280 nan 0.000 0.511 284 D N 4.516 124.408 120.400 -0.847 0.000 2.369 284 D HA 0.067 4.709 4.640 0.004 0.000 0.211 284 D C -0.579 175.684 176.300 -0.060 0.000 1.077 284 D CA 0.057 53.748 54.000 -0.515 0.000 0.842 284 D CB 0.247 40.826 40.800 -0.368 0.000 0.947 284 D HN 0.664 nan 8.370 nan 0.000 0.509 285 K N -1.653 118.699 120.400 -0.080 0.000 2.607 285 K HA 0.547 4.870 4.320 0.004 0.000 0.287 285 K C -1.583 175.000 176.600 -0.027 0.000 0.996 285 K CA -0.824 55.491 56.287 0.047 0.000 0.876 285 K CB 1.281 33.839 32.500 0.095 0.000 1.496 285 K HN -0.186 nan 8.250 nan 0.000 0.415 286 S N 1.111 116.826 115.700 0.026 0.000 2.502 286 S HA 0.681 5.153 4.470 0.004 0.000 0.304 286 S C -0.480 174.123 174.600 0.005 0.000 1.097 286 S CA -0.862 57.337 58.200 -0.002 0.000 1.045 286 S CB 0.624 63.847 63.200 0.037 0.000 1.019 286 S HN 0.588 nan 8.310 nan 0.000 0.481 287 I N -0.843 119.704 120.570 -0.037 0.000 2.934 287 I HA 0.804 4.976 4.170 0.004 0.000 0.306 287 I C -1.336 174.834 176.117 0.088 0.000 1.110 287 I CA -1.264 60.045 61.300 0.015 0.000 1.019 287 I CB 1.892 39.804 38.000 -0.147 0.000 1.227 287 I HN 0.266 nan 8.210 nan 0.000 0.434 288 V N 2.759 122.796 119.914 0.205 0.000 2.347 288 V HA 0.433 4.555 4.120 0.004 0.000 0.280 288 V C -0.978 175.272 176.094 0.260 0.000 1.021 288 V CA 0.042 62.481 62.300 0.231 0.000 0.847 288 V CB 1.012 32.989 31.823 0.255 0.000 0.990 288 V HN 0.761 nan 8.190 nan 0.000 0.444 289 D N 2.920 123.422 120.400 0.171 0.000 2.358 289 D HA 0.201 4.844 4.640 0.004 0.000 0.253 289 D C 1.044 177.397 176.300 0.088 0.000 1.288 289 D CA -0.050 54.026 54.000 0.127 0.000 0.950 289 D CB 1.898 42.745 40.800 0.077 0.000 1.197 289 D HN 0.472 nan 8.370 nan 0.000 0.550 290 S N 1.223 116.960 115.700 0.062 0.000 2.474 290 S HA 0.004 4.476 4.470 0.004 0.000 0.235 290 S C 1.793 176.413 174.600 0.033 0.000 0.997 290 S CA 0.745 58.967 58.200 0.036 0.000 0.949 290 S CB 0.111 63.294 63.200 -0.028 0.000 0.766 290 S HN 0.387 nan 8.310 nan 0.000 0.517 291 G N 0.342 109.146 108.800 0.005 0.000 2.880 291 G HA2 0.255 4.217 3.960 0.004 0.000 0.209 291 G HA3 0.255 4.217 3.960 0.004 0.000 0.209 291 G C 0.215 175.102 174.900 -0.022 0.000 1.157 291 G CA 0.063 45.139 45.100 -0.040 0.000 0.779 291 G HN 0.482 nan 8.290 nan 0.000 0.539 292 T N 0.197 114.762 114.554 0.017 0.000 2.824 292 T HA 0.387 4.739 4.350 0.004 0.000 0.280 292 T C 1.285 176.012 174.700 0.045 0.000 0.995 292 T CA -0.342 61.771 62.100 0.022 0.000 1.009 292 T CB 1.967 70.845 68.868 0.016 0.000 0.955 292 T HN -0.045 nan 8.240 nan 0.000 0.452 293 T N 2.975 117.556 114.554 0.045 0.000 2.732 293 T HA 0.005 4.357 4.350 0.004 0.000 0.261 293 T C 1.073 175.806 174.700 0.056 0.000 1.040 293 T CA 0.828 62.966 62.100 0.063 0.000 1.145 293 T CB -0.064 68.836 68.868 0.053 0.000 0.866 293 T HN 0.401 nan 8.240 nan 0.000 0.427 294 N N 1.181 119.897 118.700 0.027 0.000 2.408 294 N HA 0.354 5.097 4.740 0.004 0.000 0.260 294 N C -0.701 174.813 175.510 0.007 0.000 1.242 294 N CA -0.730 52.324 53.050 0.005 0.000 0.959 294 N CB 0.307 38.777 38.487 -0.028 0.000 1.201 294 N HN 0.096 nan 8.380 nan 0.000 0.511 295 L N 1.259 122.477 121.223 -0.008 0.000 2.369 295 L HA 0.233 4.575 4.340 0.004 0.000 0.279 295 L C -0.151 176.706 176.870 -0.022 0.000 1.108 295 L CA 0.195 55.028 54.840 -0.012 0.000 0.852 295 L CB -0.119 41.927 42.059 -0.021 0.000 1.169 295 L HN 0.337 nan 8.230 nan 0.000 0.452 296 R N 6.187 126.675 120.500 -0.020 0.000 2.393 296 R HA 0.678 5.020 4.340 0.004 0.000 0.310 296 R C -1.229 175.068 176.300 -0.006 0.000 0.968 296 R CA -0.766 55.316 56.100 -0.030 0.000 0.867 296 R CB 1.375 31.640 30.300 -0.059 0.000 1.124 296 R HN 0.612 nan 8.270 nan 0.000 0.450 297 L N 3.626 124.872 121.223 0.037 0.000 2.370 297 L HA 0.508 4.850 4.340 0.004 0.000 0.266 297 L C -2.350 174.564 176.870 0.074 0.000 1.002 297 L CA -2.737 52.157 54.840 0.090 0.000 0.818 297 L CB 2.427 44.603 42.059 0.194 0.000 1.325 297 L HN 0.278 nan 8.230 nan 0.000 0.418 298 P HA -0.011 nan 4.420 nan 0.000 0.267 298 P C 0.209 177.595 177.300 0.144 0.000 1.200 298 P CA -0.122 63.024 63.100 0.076 0.000 0.772 298 P CB 0.695 32.467 31.700 0.119 0.000 0.855 299 K N 3.652 124.124 120.400 0.121 0.000 2.059 299 K HA -0.279 4.044 4.320 0.004 0.000 0.212 299 K C 1.802 178.520 176.600 0.196 0.000 1.050 299 K CA 2.032 58.410 56.287 0.151 0.000 0.927 299 K CB -0.182 32.380 32.500 0.104 0.000 0.714 299 K HN 0.258 nan 8.250 nan 0.000 0.447 300 K N 0.141 120.626 120.400 0.142 0.000 2.057 300 K HA -0.114 4.208 4.320 0.004 0.000 0.207 300 K C 1.839 178.508 176.600 0.116 0.000 1.049 300 K CA 1.522 57.871 56.287 0.102 0.000 0.931 300 K CB 0.100 32.632 32.500 0.053 0.000 0.714 300 K HN 0.064 nan 8.250 nan 0.000 0.440 301 V N 0.937 120.943 119.914 0.152 0.000 2.453 301 V HA -0.182 3.940 4.120 0.004 0.000 0.247 301 V C 2.005 178.195 176.094 0.159 0.000 1.048 301 V CA 1.596 64.000 62.300 0.173 0.000 1.049 301 V CB -0.630 31.334 31.823 0.235 0.000 0.672 301 V HN 0.327 nan 8.190 nan 0.000 0.457 302 F N 1.507 121.493 119.950 0.060 0.000 2.126 302 F HA -0.167 4.362 4.527 0.004 0.000 0.299 302 F C 2.476 178.310 175.800 0.057 0.000 1.096 302 F CA 1.888 59.922 58.000 0.057 0.000 1.255 302 F CB -0.122 38.911 39.000 0.055 0.000 0.997 302 F HN 0.115 nan 8.300 nan 0.000 0.479 303 E N 0.663 120.916 120.200 0.089 0.000 2.072 303 E HA -0.161 4.191 4.350 0.004 0.000 0.191 303 E C 2.444 178.975 176.600 -0.116 0.000 0.985 303 E CA 1.163 57.542 56.400 -0.035 0.000 0.801 303 E CB -0.925 28.824 29.700 0.081 0.000 0.750 303 E HN 0.506 nan 8.360 nan 0.000 0.452 304 A N 1.491 124.282 122.820 -0.049 0.000 1.933 304 A HA -0.051 4.271 4.320 0.004 0.000 0.218 304 A C 2.401 179.930 177.584 -0.091 0.000 1.175 304 A CA 1.911 53.918 52.037 -0.050 0.000 0.628 304 A CB -0.462 18.543 19.000 0.008 0.000 0.814 304 A HN 0.260 nan 8.150 nan 0.000 0.444 305 A N -0.588 122.164 122.820 -0.114 0.000 1.873 305 A HA 0.039 4.361 4.320 0.004 0.000 0.215 305 A C 2.209 179.675 177.584 -0.196 0.000 1.186 305 A CA 1.635 53.595 52.037 -0.128 0.000 0.616 305 A CB -0.920 18.012 19.000 -0.112 0.000 0.823 305 A HN 0.361 nan 8.150 nan 0.000 0.442 306 V N 0.620 120.323 119.914 -0.352 0.000 2.332 306 V HA -0.297 3.825 4.120 0.004 0.000 0.248 306 V C 2.578 178.399 176.094 -0.455 0.000 1.055 306 V CA 2.459 64.488 62.300 -0.451 0.000 1.038 306 V CB -0.681 30.783 31.823 -0.599 0.000 0.651 306 V HN 0.743 nan 8.190 nan 0.000 0.450 307 K N -0.087 120.124 120.400 -0.315 0.000 2.057 307 K HA -0.212 4.110 4.320 0.004 0.000 0.207 307 K C 2.441 178.924 176.600 -0.195 0.000 1.049 307 K CA 1.934 58.072 56.287 -0.249 0.000 0.931 307 K CB -0.346 32.060 32.500 -0.157 0.000 0.714 307 K HN 0.389 nan 8.250 nan 0.000 0.440 308 S N 0.283 115.898 115.700 -0.142 0.000 2.402 308 S HA -0.042 4.431 4.470 0.004 0.000 0.229 308 S C 1.865 176.429 174.600 -0.059 0.000 1.021 308 S CA 0.944 59.095 58.200 -0.082 0.000 0.974 308 S CB -0.201 62.969 63.200 -0.050 0.000 0.800 308 S HN 0.373 nan 8.310 nan 0.000 0.484 309 I N 0.724 121.248 120.570 -0.077 0.000 2.406 309 I HA -0.083 4.090 4.170 0.004 0.000 0.249 309 I C 2.552 178.675 176.117 0.009 0.000 1.122 309 I CA 0.868 62.195 61.300 0.045 0.000 1.431 309 I CB -0.231 37.867 38.000 0.163 0.000 1.087 309 I HN 0.215 nan 8.210 nan 0.000 0.424 310 K N 1.045 121.278 120.400 -0.278 0.000 2.063 310 K HA -0.174 4.148 4.320 0.004 0.000 0.208 310 K C 2.240 178.799 176.600 -0.068 0.000 1.048 310 K CA 1.673 57.806 56.287 -0.257 0.000 0.928 310 K CB -0.222 31.983 32.500 -0.493 0.000 0.713 310 K HN 0.307 nan 8.250 nan 0.000 0.442 311 A N 1.106 123.874 122.820 -0.086 0.000 1.969 311 A HA -0.046 4.276 4.320 0.004 0.000 0.218 311 A C 2.273 179.844 177.584 -0.022 0.000 1.169 311 A CA 1.630 53.636 52.037 -0.051 0.000 0.635 311 A CB -0.456 18.511 19.000 -0.055 0.000 0.810 311 A HN 0.340 nan 8.150 nan 0.000 0.445 312 A N 0.154 122.974 122.820 -0.001 0.000 1.969 312 A HA -0.000 4.322 4.320 0.004 0.000 0.218 312 A C 2.185 179.760 177.584 -0.014 0.000 1.169 312 A CA 1.886 53.931 52.037 0.013 0.000 0.635 312 A CB -0.596 18.439 19.000 0.060 0.000 0.810 312 A HN 0.993 nan 8.150 nan 0.000 0.445 313 S N -0.133 115.563 115.700 -0.007 0.000 2.582 313 S HA 0.073 4.545 4.470 0.004 0.000 0.234 313 S C 1.357 175.941 174.600 -0.026 0.000 0.961 313 S CA 0.621 58.770 58.200 -0.085 0.000 0.953 313 S CB -0.454 62.672 63.200 -0.123 0.000 0.800 313 S HN 0.723 nan 8.310 nan 0.000 0.471 314 S N 0.704 116.391 115.700 -0.022 0.000 2.500 314 S HA -0.119 4.353 4.470 0.004 0.000 0.239 314 S C 1.632 176.192 174.600 -0.067 0.000 0.989 314 S CA 1.289 59.470 58.200 -0.031 0.000 0.951 314 S CB -1.136 62.044 63.200 -0.033 0.000 0.759 314 S HN 0.540 nan 8.310 nan 0.000 0.523 315 T N 1.290 115.798 114.554 -0.076 0.000 3.007 315 T HA 0.035 4.387 4.350 0.004 0.000 0.270 315 T C 0.220 174.850 174.700 -0.117 0.000 1.107 315 T CA 0.734 62.784 62.100 -0.082 0.000 1.118 315 T CB -0.255 68.569 68.868 -0.073 0.000 0.889 315 T HN 0.668 nan 8.240 nan 0.000 0.506 316 E N 0.865 120.958 120.200 -0.179 0.000 2.293 316 E HA 0.392 4.744 4.350 0.004 0.000 0.270 316 E C -1.081 175.171 176.600 -0.580 0.000 0.879 316 E CA -0.978 55.208 56.400 -0.357 0.000 0.756 316 E CB 1.533 31.016 29.700 -0.362 0.000 1.208 316 E HN -0.032 nan 8.360 nan 0.000 0.428 317 K N 2.557 122.616 120.400 -0.569 0.000 2.274 317 K HA 0.453 4.775 4.320 0.004 0.000 0.262 317 K C -0.922 175.363 176.600 -0.525 0.000 0.961 317 K CA -0.401 55.648 56.287 -0.396 0.000 0.833 317 K CB 0.836 33.245 32.500 -0.153 0.000 1.102 317 K HN 0.364 nan 8.250 nan 0.000 0.436 318 F N 3.062 123.100 119.950 0.146 0.000 2.492 318 F HA 0.370 4.899 4.527 0.004 0.000 0.327 318 F C -1.479 174.402 175.800 0.135 0.000 1.079 318 F CA -2.260 55.744 58.000 0.008 0.000 0.967 318 F CB 0.806 39.645 39.000 -0.268 0.000 1.169 318 F HN 0.332 nan 8.300 nan 0.000 0.472 319 P HA -0.006 nan 4.420 nan 0.000 0.266 319 P C 0.049 177.548 177.300 0.330 0.000 1.195 319 P CA 0.042 63.272 63.100 0.217 0.000 0.768 319 P CB 0.890 32.670 31.700 0.133 0.000 0.838 320 D N 2.402 123.001 120.400 0.332 0.000 2.228 320 D HA -0.126 4.517 4.640 0.004 0.000 0.203 320 D C 2.077 178.574 176.300 0.329 0.000 0.988 320 D CA 1.740 55.984 54.000 0.407 0.000 0.864 320 D CB -0.485 40.469 40.800 0.257 0.000 0.928 320 D HN 0.626 nan 8.370 nan 0.000 0.469 321 G N 0.306 109.241 108.800 0.225 0.000 2.432 321 G HA2 -0.274 3.688 3.960 0.004 0.000 0.219 321 G HA3 -0.274 3.688 3.960 0.004 0.000 0.219 321 G C 1.413 176.407 174.900 0.156 0.000 1.135 321 G CA 0.222 45.425 45.100 0.171 0.000 0.767 321 G HN 0.259 nan 8.290 nan 0.000 0.550 322 F N 0.550 120.476 119.950 -0.041 0.000 2.102 322 F HA -0.041 4.488 4.527 0.004 0.000 0.298 322 F C 2.223 177.911 175.800 -0.187 0.000 1.105 322 F CA 1.202 59.072 58.000 -0.216 0.000 1.239 322 F CB -0.403 38.294 39.000 -0.504 0.000 0.991 322 F HN 0.233 nan 8.300 nan 0.000 0.474 323 W N 0.449 121.667 121.300 -0.137 0.000 2.465 323 W HA -0.029 4.633 4.660 0.004 0.000 0.268 323 W C 1.858 178.451 176.519 0.124 0.000 1.242 323 W CA 0.501 57.682 57.345 -0.274 0.000 1.248 323 W CB -0.423 28.977 29.460 -0.102 0.000 1.118 323 W HN 0.013 nan 8.180 nan 0.000 0.587 324 L N 0.069 121.472 121.223 0.300 0.000 2.592 324 L HA 0.290 4.632 4.340 0.004 0.000 0.227 324 L C 1.828 178.801 176.870 0.172 0.000 1.127 324 L CA 0.669 55.672 54.840 0.272 0.000 0.884 324 L CB -0.747 41.432 42.059 0.200 0.000 1.065 324 L HN 0.225 nan 8.230 nan 0.000 0.457 325 G N 0.599 109.466 108.800 0.112 0.000 2.136 325 G HA2 -0.281 3.681 3.960 0.004 0.000 0.242 325 G HA3 -0.281 3.681 3.960 0.004 0.000 0.242 325 G C 0.499 175.436 174.900 0.061 0.000 0.989 325 G CA 0.316 45.456 45.100 0.067 0.000 0.682 325 G HN 0.515 nan 8.290 nan 0.000 0.522 326 E N -0.639 119.604 120.200 0.072 0.000 2.476 326 E HA 0.245 4.598 4.350 0.004 0.000 0.196 326 E C 0.679 177.322 176.600 0.072 0.000 1.029 326 E CA 0.214 56.655 56.400 0.070 0.000 0.896 326 E CB 0.511 30.256 29.700 0.075 0.000 1.012 326 E HN 0.583 nan 8.360 nan 0.000 0.475 327 Q N 0.751 120.604 119.800 0.089 0.000 2.386 327 Q HA 0.292 4.634 4.340 0.004 0.000 0.274 327 Q C -1.502 174.585 176.000 0.146 0.000 1.011 327 Q CA -0.500 55.361 55.803 0.097 0.000 0.867 327 Q CB 1.455 30.254 28.738 0.102 0.000 1.409 327 Q HN 0.072 nan 8.270 nan 0.000 0.395 328 L N 2.096 123.369 121.223 0.083 0.000 2.436 328 L HA 0.526 4.868 4.340 0.004 0.000 0.265 328 L C 0.006 176.854 176.870 -0.036 0.000 1.168 328 L CA -0.696 54.186 54.840 0.070 0.000 0.815 328 L CB 1.187 43.245 42.059 -0.001 0.000 1.109 328 L HN 0.405 nan 8.230 nan 0.000 0.462 329 V N 2.132 121.955 119.914 -0.152 0.000 2.483 329 V HA 0.497 4.619 4.120 0.004 0.000 0.295 329 V C -0.552 175.247 176.094 -0.491 0.000 1.035 329 V CA -0.294 61.681 62.300 -0.541 0.000 0.896 329 V CB 1.484 32.627 31.823 -1.135 0.000 0.986 329 V HN 0.907 nan 8.190 nan 0.000 0.447 330 c N 6.062 124.298 118.600 -0.608 0.000 2.634 330 c HA 0.731 5.303 4.570 0.004 0.000 0.313 330 c C -0.778 172.986 174.090 -0.543 0.000 1.198 330 c CA -1.075 55.023 56.329 -0.385 0.000 1.605 330 c CB 1.489 43.878 42.510 -0.201 0.000 2.196 330 c HN 0.928 nan 8.230 nan 0.000 0.486 331 W N 0.624 121.930 121.300 0.010 0.000 2.962 331 W HA 0.431 5.093 4.660 0.003 0.000 0.341 331 W C -0.172 176.341 176.519 -0.010 0.000 1.155 331 W CA -0.482 56.860 57.345 -0.004 0.000 1.165 331 W CB 1.097 30.544 29.460 -0.021 0.000 1.435 331 W HN 0.716 nan 8.180 nan 0.000 0.546 332 Q N 1.529 121.461 119.800 0.220 0.000 2.333 332 Q HA 0.262 4.604 4.340 0.004 0.000 0.299 332 Q C 0.335 176.406 176.000 0.118 0.000 1.067 332 Q CA 0.164 56.040 55.803 0.121 0.000 0.943 332 Q CB 0.862 29.654 28.738 0.091 0.000 1.233 332 Q HN 0.455 nan 8.270 nan 0.000 0.401 333 A N 3.202 126.069 122.820 0.078 0.000 2.591 333 A HA 0.276 4.598 4.320 0.004 0.000 0.244 333 A C 1.222 178.848 177.584 0.070 0.000 1.031 333 A CA 0.877 52.955 52.037 0.069 0.000 0.767 333 A CB -0.893 18.133 19.000 0.043 0.000 0.942 333 A HN 1.432 nan 8.150 nan 0.000 0.514 334 G N 1.649 110.499 108.800 0.083 0.000 2.179 334 G HA2 -0.219 3.743 3.960 0.004 0.000 0.260 334 G HA3 -0.219 3.743 3.960 0.004 0.000 0.260 334 G C 0.747 175.671 174.900 0.040 0.000 0.977 334 G CA 1.218 46.363 45.100 0.075 0.000 0.641 334 G HN 2.255 nan 8.290 nan 0.000 0.533 335 T N -1.825 112.735 114.554 0.010 0.000 3.182 335 T HA 0.447 4.799 4.350 0.004 0.000 0.277 335 T C 0.724 175.252 174.700 -0.287 0.000 1.013 335 T CA 0.835 62.896 62.100 -0.065 0.000 0.900 335 T CB 0.418 69.287 68.868 0.001 0.000 1.098 335 T HN 0.336 nan 8.240 nan 0.000 0.543 336 T N 5.984 120.277 114.554 -0.435 0.000 2.866 336 T HA 0.167 4.519 4.350 0.004 0.000 0.293 336 T C -2.113 171.873 174.700 -1.189 0.000 1.005 336 T CA -0.467 60.967 62.100 -1.110 0.000 1.162 336 T CB 0.683 68.707 68.868 -1.408 0.000 0.968 336 T HN 0.246 nan 8.240 nan 0.000 0.530 337 P HA 0.119 nan 4.420 nan 0.000 0.220 337 P C 0.262 177.378 177.300 -0.306 0.000 1.806 337 P CA -0.337 62.404 63.100 -0.599 0.000 0.976 337 P CB -0.361 31.049 31.700 -0.483 0.000 1.952 338 W N 1.291 122.498 121.300 -0.154 0.000 2.313 338 W HA -0.181 4.482 4.660 0.004 0.000 0.293 338 W C 1.792 178.356 176.519 0.076 0.000 1.216 338 W CA 0.863 58.181 57.345 -0.044 0.000 1.223 338 W CB -1.352 28.061 29.460 -0.078 0.000 1.138 338 W HN 0.271 nan 8.180 nan 0.000 0.535 339 N N 0.498 119.330 118.700 0.221 0.000 2.512 339 N HA -0.051 4.691 4.740 0.004 0.000 0.183 339 N C 1.623 177.170 175.510 0.062 0.000 1.073 339 N CA 1.060 54.180 53.050 0.118 0.000 0.911 339 N CB -0.308 38.179 38.487 0.000 0.000 0.964 339 N HN 0.299 nan 8.380 nan 0.000 0.447 340 I N -2.615 117.968 120.570 0.023 0.000 3.578 340 I HA 0.154 4.326 4.170 0.004 0.000 0.295 340 I C -0.485 175.541 176.117 -0.151 0.000 1.280 340 I CA 0.171 61.408 61.300 -0.105 0.000 1.347 340 I CB -0.016 37.853 38.000 -0.219 0.000 1.051 340 I HN -0.217 nan 8.210 nan 0.000 0.460 341 F N 3.775 123.820 119.950 0.158 0.000 2.404 341 F HA 0.565 5.094 4.527 0.004 0.000 0.339 341 F C -2.045 173.909 175.800 0.258 0.000 1.105 341 F CA -2.685 55.471 58.000 0.261 0.000 1.087 341 F CB 0.629 39.802 39.000 0.287 0.000 1.143 341 F HN -0.141 nan 8.300 nan 0.000 0.491 342 P HA 0.216 nan 4.420 nan 0.000 0.276 342 P C -0.944 176.584 177.300 0.380 0.000 1.252 342 P CA -0.350 62.941 63.100 0.318 0.000 0.802 342 P CB 1.500 33.338 31.700 0.230 0.000 1.035 343 V N -0.863 119.202 119.914 0.251 0.000 2.509 343 V HA 0.478 4.601 4.120 0.004 0.000 0.284 343 V C 0.141 176.336 176.094 0.169 0.000 1.047 343 V CA -0.671 61.771 62.300 0.236 0.000 0.952 343 V CB 0.426 32.341 31.823 0.154 0.000 0.988 343 V HN 0.274 nan 8.190 nan 0.000 0.469 344 I N 3.753 124.420 120.570 0.162 0.000 2.336 344 I HA 0.400 4.572 4.170 0.004 0.000 0.292 344 I C 0.305 176.423 176.117 0.002 0.000 0.991 344 I CA 0.042 61.372 61.300 0.050 0.000 1.227 344 I CB 1.732 39.731 38.000 -0.002 0.000 1.366 344 I HN 0.696 nan 8.210 nan 0.000 0.466 345 S N 7.300 122.969 115.700 -0.052 0.000 2.433 345 S HA 0.574 5.046 4.470 0.004 0.000 0.310 345 S C -0.336 174.143 174.600 -0.201 0.000 1.097 345 S CA -0.596 57.507 58.200 -0.161 0.000 1.103 345 S CB 0.895 63.985 63.200 -0.183 0.000 0.992 345 S HN 0.348 nan 8.310 nan 0.000 0.469 346 L N 4.009 125.044 121.223 -0.314 0.000 2.280 346 L HA 0.462 4.804 4.340 0.004 0.000 0.287 346 L C -1.200 175.379 176.870 -0.486 0.000 1.023 346 L CA -0.745 53.898 54.840 -0.329 0.000 0.819 346 L CB 0.529 42.391 42.059 -0.328 0.000 1.212 346 L HN 0.602 nan 8.230 nan 0.000 0.420 347 Y N 4.092 124.118 120.300 -0.456 0.000 2.350 347 Y HA 0.438 4.990 4.550 0.004 0.000 0.340 347 Y C 0.149 175.742 175.900 -0.511 0.000 1.006 347 Y CA -0.283 57.517 58.100 -0.501 0.000 1.166 347 Y CB 0.956 39.165 38.460 -0.418 0.000 1.168 347 Y HN 0.376 nan 8.280 nan 0.000 0.502 348 L N 4.408 125.235 121.223 -0.661 0.000 2.325 348 L HA 0.449 4.791 4.340 0.004 0.000 0.278 348 L C 0.200 176.852 176.870 -0.363 0.000 1.023 348 L CA -1.046 53.437 54.840 -0.595 0.000 0.811 348 L CB 1.550 43.059 42.059 -0.917 0.000 1.249 348 L HN 0.639 nan 8.230 nan 0.000 0.431 349 M N 1.630 121.167 119.600 -0.104 0.000 2.248 349 M HA 0.140 4.622 4.480 0.004 0.000 0.343 349 M C 0.532 176.940 176.300 0.179 0.000 1.243 349 M CA 0.438 55.767 55.300 0.048 0.000 1.025 349 M CB 0.592 33.240 32.600 0.080 0.000 1.759 349 M HN 0.699 nan 8.290 nan 0.000 0.452 350 G N 2.988 111.932 108.800 0.242 0.000 2.532 350 G HA2 0.228 4.190 3.960 0.004 0.000 0.291 350 G HA3 0.228 4.190 3.960 0.004 0.000 0.291 350 G C 0.069 175.133 174.900 0.273 0.000 1.349 350 G CA -0.450 44.873 45.100 0.372 0.000 1.038 350 G HN 0.833 nan 8.290 nan 0.000 0.518 351 E N -1.354 119.003 120.200 0.262 0.000 2.489 351 E HA 0.103 4.455 4.350 0.004 0.000 0.193 351 E C 0.144 176.823 176.600 0.132 0.000 1.057 351 E CA 0.190 56.695 56.400 0.175 0.000 0.866 351 E CB 0.719 30.505 29.700 0.143 0.000 0.916 351 E HN 0.056 nan 8.360 nan 0.000 0.500 352 V N 1.135 121.137 119.914 0.147 0.000 2.769 352 V HA 0.144 4.266 4.120 0.004 0.000 0.312 352 V C 0.245 176.404 176.094 0.109 0.000 1.061 352 V CA -0.822 61.546 62.300 0.113 0.000 0.931 352 V CB 2.048 33.938 31.823 0.112 0.000 1.010 352 V HN -0.043 nan 8.190 nan 0.000 0.433 353 T N 4.473 119.077 114.554 0.083 0.000 2.849 353 T HA 0.009 4.361 4.350 0.004 0.000 0.289 353 T C 0.681 175.428 174.700 0.078 0.000 1.010 353 T CA 0.494 62.637 62.100 0.073 0.000 1.161 353 T CB 0.000 68.901 68.868 0.055 0.000 0.989 353 T HN 0.780 nan 8.240 nan 0.000 0.523 354 Q N -0.125 119.721 119.800 0.076 0.000 2.439 354 Q HA -0.197 4.145 4.340 0.004 0.000 0.247 354 Q C 0.038 176.096 176.000 0.096 0.000 0.899 354 Q CA 1.265 57.112 55.803 0.073 0.000 1.201 354 Q CB -1.192 27.580 28.738 0.056 0.000 1.608 354 Q HN 0.794 nan 8.270 nan 0.000 0.563 355 Q N 0.064 119.939 119.800 0.125 0.000 2.226 355 Q HA 0.662 5.005 4.340 0.004 0.000 0.256 355 Q C 0.200 176.320 176.000 0.200 0.000 0.962 355 Q CA -0.007 55.897 55.803 0.168 0.000 0.887 355 Q CB 2.034 30.886 28.738 0.190 0.000 1.282 355 Q HN 0.299 nan 8.270 nan 0.000 0.449 356 S N 0.424 116.270 115.700 0.243 0.000 2.656 356 S HA 0.813 5.285 4.470 0.004 0.000 0.273 356 S C -1.114 173.671 174.600 0.309 0.000 1.168 356 S CA -0.887 57.452 58.200 0.232 0.000 0.817 356 S CB 1.100 64.384 63.200 0.141 0.000 1.146 356 S HN 0.568 nan 8.310 nan 0.000 0.475 357 F N -0.937 119.019 119.950 0.010 0.000 2.629 357 F HA 0.900 5.429 4.527 0.004 0.000 0.316 357 F C -0.557 175.049 175.800 -0.322 0.000 1.081 357 F CA -1.294 56.583 58.000 -0.205 0.000 0.954 357 F CB 1.477 40.108 39.000 -0.614 0.000 1.337 357 F HN 0.941 nan 8.300 nan 0.000 0.474 358 R N 2.401 122.651 120.500 -0.416 0.000 2.711 358 R HA 0.845 5.187 4.340 0.004 0.000 0.284 358 R C -1.287 174.728 176.300 -0.474 0.000 0.968 358 R CA -0.909 54.698 56.100 -0.822 0.000 0.924 358 R CB 2.306 31.716 30.300 -1.483 0.000 1.162 358 R HN 0.977 nan 8.270 nan 0.000 0.465 359 I N -0.926 119.320 120.570 -0.540 0.000 2.493 359 I HA 0.515 4.687 4.170 0.004 0.000 0.298 359 I C -0.939 175.053 176.117 -0.208 0.000 0.998 359 I CA -0.803 60.268 61.300 -0.383 0.000 1.137 359 I CB 2.514 40.053 38.000 -0.768 0.000 1.310 359 I HN 0.507 nan 8.210 nan 0.000 0.445 360 T N 6.695 121.285 114.554 0.059 0.000 2.797 360 T HA 0.580 4.932 4.350 0.004 0.000 0.279 360 T C -0.182 174.658 174.700 0.232 0.000 0.991 360 T CA -0.360 61.792 62.100 0.088 0.000 0.979 360 T CB 1.400 70.312 68.868 0.073 0.000 0.943 360 T HN 0.332 nan 8.240 nan 0.000 0.444 361 I N 4.248 124.926 120.570 0.181 0.000 2.355 361 I HA 0.371 4.543 4.170 0.004 0.000 0.288 361 I C -0.338 175.919 176.117 0.233 0.000 0.999 361 I CA -0.947 60.494 61.300 0.234 0.000 1.163 361 I CB 0.973 39.118 38.000 0.243 0.000 1.316 361 I HN 0.387 nan 8.210 nan 0.000 0.454 362 L N 9.094 130.391 121.223 0.124 0.000 2.439 362 L HA 0.441 4.783 4.340 0.004 0.000 0.259 362 L C -1.093 175.677 176.870 -0.167 0.000 1.129 362 L CA -1.493 53.368 54.840 0.035 0.000 0.803 362 L CB 0.105 42.119 42.059 -0.074 0.000 1.161 362 L HN 0.312 nan 8.230 nan 0.000 0.462 363 P HA -0.159 nan 4.420 nan 0.000 0.222 363 P C 0.873 177.838 177.300 -0.559 0.000 1.147 363 P CA 0.957 63.501 63.100 -0.928 0.000 0.790 363 P CB 0.321 31.810 31.700 -0.352 0.000 0.780 364 Q N -0.322 119.149 119.800 -0.548 0.000 2.364 364 Q HA -0.137 4.205 4.340 0.004 0.000 0.209 364 Q C 2.329 178.172 176.000 -0.261 0.000 0.977 364 Q CA 1.440 56.868 55.803 -0.625 0.000 0.885 364 Q CB -0.467 27.800 28.738 -0.786 0.000 0.941 364 Q HN 0.464 nan 8.270 nan 0.000 0.464 365 Q N -1.461 118.219 119.800 -0.200 0.000 2.200 365 Q HA -0.053 4.289 4.340 0.004 0.000 0.197 365 Q C 1.245 177.271 176.000 0.042 0.000 0.953 365 Q CA 0.976 56.759 55.803 -0.034 0.000 0.851 365 Q CB 0.131 28.896 28.738 0.046 0.000 0.938 365 Q HN 0.657 nan 8.270 nan 0.000 0.488 366 Y N -1.032 119.298 120.300 0.049 0.000 2.466 366 Y HA 0.356 4.908 4.550 0.004 0.000 0.272 366 Y C 0.124 176.054 175.900 0.051 0.000 1.169 366 Y CA -0.209 57.904 58.100 0.023 0.000 1.285 366 Y CB -0.043 38.421 38.460 0.008 0.000 1.078 366 Y HN -0.164 nan 8.280 nan 0.000 0.523 367 L N 3.330 124.532 121.223 -0.035 0.000 2.272 367 L HA 0.427 4.769 4.340 0.004 0.000 0.284 367 L C 0.082 177.102 176.870 0.250 0.000 1.045 367 L CA -0.524 54.376 54.840 0.099 0.000 0.842 367 L CB 1.007 42.953 42.059 -0.188 0.000 1.224 367 L HN 0.116 nan 8.230 nan 0.000 0.430 368 R N 5.087 125.755 120.500 0.280 0.000 2.234 368 R HA 0.367 4.709 4.340 0.004 0.000 0.324 368 R C -2.452 174.027 176.300 0.300 0.000 1.054 368 R CA -1.524 54.727 56.100 0.252 0.000 0.912 368 R CB 1.086 31.476 30.300 0.151 0.000 1.030 368 R HN 0.201 nan 8.270 nan 0.000 0.455 369 P HA -0.001 nan 4.420 nan 0.000 0.271 369 P C -1.070 176.209 177.300 -0.035 0.000 1.220 369 P CA -0.171 62.928 63.100 -0.002 0.000 0.768 369 P CB 0.955 32.669 31.700 0.024 0.000 0.848 370 V N 4.166 124.013 119.914 -0.111 0.000 2.311 370 V HA 0.171 4.293 4.120 0.004 0.000 0.275 370 V C 0.369 176.411 176.094 -0.087 0.000 1.022 370 V CA -0.513 61.748 62.300 -0.065 0.000 0.830 370 V CB 0.655 32.453 31.823 -0.042 0.000 1.012 370 V HN 0.426 nan 8.190 nan 0.000 0.452 371 E N 3.509 123.672 120.200 -0.062 0.000 2.324 371 E HA 0.412 4.764 4.350 0.004 0.000 0.271 371 E C -0.379 176.191 176.600 -0.050 0.000 1.028 371 E CA 0.293 56.659 56.400 -0.057 0.000 0.890 371 E CB 0.522 30.198 29.700 -0.040 0.000 1.004 371 E HN 0.655 nan 8.360 nan 0.000 0.431 372 D N 2.442 122.812 120.400 -0.050 0.000 2.738 372 D HA 0.067 4.709 4.640 0.004 0.000 0.218 372 D C 0.391 176.669 176.300 -0.037 0.000 1.345 372 D CA -0.473 53.502 54.000 -0.042 0.000 0.943 372 D CB 1.204 41.978 40.800 -0.042 0.000 1.514 372 D HN 0.166 nan 8.370 nan 0.000 0.585 373 V N 3.208 123.104 119.914 -0.030 0.000 2.380 373 V HA -0.238 3.884 4.120 0.004 0.000 0.251 373 V C 2.519 178.598 176.094 -0.024 0.000 1.063 373 V CA 2.504 64.789 62.300 -0.025 0.000 1.055 373 V CB -0.766 31.045 31.823 -0.021 0.000 0.657 373 V HN 0.709 nan 8.190 nan 0.000 0.455 374 A N 0.468 123.273 122.820 -0.024 0.000 2.019 374 A HA -0.172 4.150 4.320 0.004 0.000 0.219 374 A C 2.248 179.817 177.584 -0.025 0.000 1.164 374 A CA 2.120 54.144 52.037 -0.022 0.000 0.644 374 A CB -0.663 18.324 19.000 -0.021 0.000 0.805 374 A HN 0.655 nan 8.150 nan 0.000 0.449 375 T N -2.441 112.094 114.554 -0.032 0.000 3.145 375 T HA 0.130 4.482 4.350 0.004 0.000 0.255 375 T C 1.257 175.935 174.700 -0.037 0.000 1.039 375 T CA 0.744 62.822 62.100 -0.038 0.000 0.928 375 T CB -0.322 68.515 68.868 -0.052 0.000 1.029 375 T HN 0.506 nan 8.240 nan 0.000 0.554 376 S N 1.391 117.073 115.700 -0.029 0.000 2.607 376 S HA -0.120 4.352 4.470 0.004 0.000 0.224 376 S C 1.957 176.549 174.600 -0.014 0.000 0.969 376 S CA 0.236 58.421 58.200 -0.026 0.000 0.927 376 S CB -0.510 62.677 63.200 -0.022 0.000 0.772 376 S HN 0.821 nan 8.310 nan 0.000 0.533 377 Q N 0.564 120.357 119.800 -0.011 0.000 2.291 377 Q HA 0.001 4.344 4.340 0.004 0.000 0.205 377 Q C -0.320 175.684 176.000 0.006 0.000 0.970 377 Q CA 0.990 56.792 55.803 -0.001 0.000 0.876 377 Q CB -0.247 28.489 28.738 -0.002 0.000 0.935 377 Q HN 0.418 nan 8.270 nan 0.000 0.455 378 D N 0.530 120.928 120.400 -0.003 0.000 2.392 378 D HA 0.318 4.960 4.640 0.004 0.000 0.246 378 D C -1.139 175.156 176.300 -0.008 0.000 1.013 378 D CA -0.642 53.364 54.000 0.010 0.000 0.993 378 D CB 1.276 42.071 40.800 -0.009 0.000 1.219 378 D HN 0.021 nan 8.370 nan 0.000 0.538 379 D N 0.281 120.696 120.400 0.024 0.000 2.280 379 D HA 0.335 4.977 4.640 0.004 0.000 0.236 379 D C -0.472 175.718 176.300 -0.182 0.000 1.082 379 D CA -0.102 53.849 54.000 -0.081 0.000 0.834 379 D CB 1.014 41.840 40.800 0.044 0.000 1.100 379 D HN 0.166 nan 8.370 nan 0.000 0.486 380 c N 2.470 120.827 118.600 -0.406 0.000 2.529 380 c HA 0.639 5.211 4.570 0.004 0.000 0.329 380 c C -0.690 173.056 174.090 -0.573 0.000 1.194 380 c CA -0.738 55.392 56.329 -0.333 0.000 1.779 380 c CB 0.236 42.641 42.510 -0.174 0.000 2.322 380 c HN 0.531 nan 8.230 nan 0.000 0.500 381 Y N 0.066 120.384 120.300 0.029 0.000 2.553 381 Y HA 0.507 5.059 4.550 0.004 0.000 0.347 381 Y C 0.159 176.142 175.900 0.138 0.000 1.019 381 Y CA -0.886 57.272 58.100 0.096 0.000 1.032 381 Y CB 1.196 39.737 38.460 0.136 0.000 1.284 381 Y HN 0.418 nan 8.280 nan 0.000 0.466 382 K N 1.460 122.034 120.400 0.291 0.000 2.123 382 K HA 0.317 4.639 4.320 0.004 0.000 0.259 382 K C -1.234 175.516 176.600 0.250 0.000 0.960 382 K CA -0.913 55.515 56.287 0.234 0.000 0.872 382 K CB 1.421 33.997 32.500 0.127 0.000 1.079 382 K HN 0.572 nan 8.250 nan 0.000 0.440 383 F N 2.053 121.913 119.950 -0.151 0.000 2.494 383 F HA 0.123 4.652 4.527 0.004 0.000 0.369 383 F C 0.439 176.216 175.800 -0.037 0.000 1.098 383 F CA -0.576 57.269 58.000 -0.259 0.000 1.154 383 F CB 0.312 38.786 39.000 -0.877 0.000 1.103 383 F HN 0.572 nan 8.300 nan 0.000 0.549 384 A N 7.987 130.686 122.820 -0.202 0.000 2.797 384 A HA 0.414 4.737 4.320 0.004 0.000 0.287 384 A C 0.057 177.465 177.584 -0.293 0.000 1.369 384 A CA -0.236 51.710 52.037 -0.153 0.000 0.968 384 A CB -1.068 17.936 19.000 0.008 0.000 1.069 384 A HN 0.614 nan 8.150 nan 0.000 0.571 385 I N 1.095 121.257 120.570 -0.680 0.000 2.465 385 I HA 0.428 4.600 4.170 0.004 0.000 0.291 385 I C -0.069 175.990 176.117 -0.097 0.000 1.014 385 I CA -0.377 60.656 61.300 -0.446 0.000 1.093 385 I CB 2.302 39.903 38.000 -0.665 0.000 1.267 385 I HN 0.320 nan 8.210 nan 0.000 0.431 386 S N 4.208 119.924 115.700 0.027 0.000 2.638 386 S HA 0.455 4.928 4.470 0.004 0.000 0.274 386 S C -0.979 173.386 174.600 -0.392 0.000 1.157 386 S CA -0.926 57.202 58.200 -0.121 0.000 0.826 386 S CB 2.022 65.149 63.200 -0.121 0.000 1.139 386 S HN 0.648 nan 8.310 nan 0.000 0.474 387 Q N 0.523 119.818 119.800 -0.841 0.000 2.293 387 Q HA 0.592 4.934 4.340 0.004 0.000 0.251 387 Q C -0.691 175.131 176.000 -0.296 0.000 0.930 387 Q CA -0.266 55.112 55.803 -0.709 0.000 0.893 387 Q CB 1.089 29.331 28.738 -0.827 0.000 1.215 387 Q HN 0.764 nan 8.270 nan 0.000 0.425 388 S N 0.935 116.529 115.700 -0.177 0.000 2.548 388 S HA 0.401 4.873 4.470 0.004 0.000 0.286 388 S C -0.169 174.364 174.600 -0.112 0.000 1.098 388 S CA -0.227 57.895 58.200 -0.130 0.000 0.930 388 S CB 1.576 64.705 63.200 -0.119 0.000 1.070 388 S HN 0.720 nan 8.310 nan 0.000 0.480 389 S N 1.072 116.703 115.700 -0.114 0.000 2.578 389 S HA 0.135 4.607 4.470 0.004 0.000 0.231 389 S C 0.796 175.274 174.600 -0.204 0.000 0.994 389 S CA 0.399 58.529 58.200 -0.116 0.000 0.956 389 S CB -0.147 63.017 63.200 -0.059 0.000 0.870 389 S HN 0.884 nan 8.310 nan 0.000 0.494 390 T N -2.033 112.391 114.554 -0.217 0.000 3.252 390 T HA 0.621 4.973 4.350 0.004 0.000 0.286 390 T C 0.846 175.364 174.700 -0.303 0.000 1.013 390 T CA 0.099 62.049 62.100 -0.251 0.000 0.914 390 T CB 0.104 68.864 68.868 -0.179 0.000 1.131 390 T HN 1.258 nan 8.240 nan 0.000 0.529 391 G N 0.938 109.543 108.800 -0.325 0.000 2.566 391 G HA2 0.020 3.982 3.960 0.004 0.000 0.599 391 G HA3 0.020 3.982 3.960 0.004 0.000 0.599 391 G C -0.542 174.259 174.900 -0.165 0.000 1.292 391 G CA -0.657 44.278 45.100 -0.275 0.000 0.922 391 G HN 0.422 nan 8.290 nan 0.000 0.514 392 T N 0.073 114.564 114.554 -0.106 0.000 2.884 392 T HA 0.500 4.852 4.350 0.004 0.000 0.298 392 T C 0.310 174.961 174.700 -0.082 0.000 0.998 392 T CA 0.114 62.178 62.100 -0.059 0.000 1.124 392 T CB 1.312 70.173 68.868 -0.013 0.000 0.931 392 T HN 1.111 nan 8.240 nan 0.000 0.531 393 V N 5.142 125.018 119.914 -0.063 0.000 2.376 393 V HA 0.312 4.434 4.120 0.004 0.000 0.287 393 V C 0.000 176.087 176.094 -0.012 0.000 1.015 393 V CA -0.706 61.562 62.300 -0.053 0.000 0.834 393 V CB 1.402 33.187 31.823 -0.063 0.000 1.001 393 V HN 0.902 nan 8.190 nan 0.000 0.428 394 M N 4.679 124.287 119.600 0.013 0.000 2.497 394 M HA 0.361 4.843 4.480 0.004 0.000 0.336 394 M C 0.998 177.341 176.300 0.072 0.000 1.378 394 M CA 0.182 55.506 55.300 0.040 0.000 1.375 394 M CB 0.381 33.012 32.600 0.051 0.000 1.337 394 M HN 0.794 nan 8.290 nan 0.000 0.461 395 G N 0.938 109.775 108.800 0.061 0.000 2.509 395 G HA2 0.487 4.449 3.960 0.004 0.000 0.269 395 G HA3 0.487 4.449 3.960 0.004 0.000 0.269 395 G C 0.890 175.852 174.900 0.102 0.000 1.416 395 G CA -0.003 45.141 45.100 0.073 0.000 1.052 395 G HN 0.695 nan 8.290 nan 0.000 0.542 396 A N -1.083 121.804 122.820 0.112 0.000 1.908 396 A HA -0.064 4.259 4.320 0.004 0.000 0.218 396 A C 2.570 180.246 177.584 0.153 0.000 1.181 396 A CA 3.076 55.200 52.037 0.145 0.000 0.627 396 A CB -1.025 18.115 19.000 0.232 0.000 0.818 396 A HN 1.331 nan 8.150 nan 0.000 0.445 397 V N -2.430 117.568 119.914 0.141 0.000 2.759 397 V HA -0.141 3.982 4.120 0.004 0.000 0.256 397 V C 2.001 178.190 176.094 0.160 0.000 1.080 397 V CA 1.509 63.893 62.300 0.139 0.000 1.101 397 V CB -0.839 31.056 31.823 0.120 0.000 0.698 397 V HN 0.405 nan 8.190 nan 0.000 0.477 398 I N -0.023 120.646 120.570 0.165 0.000 2.400 398 I HA -0.024 4.148 4.170 0.004 0.000 0.248 398 I C 2.602 178.920 176.117 0.335 0.000 1.109 398 I CA 1.661 63.091 61.300 0.216 0.000 1.425 398 I CB -0.893 37.189 38.000 0.136 0.000 1.094 398 I HN 0.323 nan 8.210 nan 0.000 0.425 399 M N 0.167 119.922 119.600 0.259 0.000 2.296 399 M HA -0.114 4.368 4.480 0.004 0.000 0.265 399 M C 0.510 176.970 176.300 0.267 0.000 1.064 399 M CA 0.839 56.307 55.300 0.280 0.000 1.109 399 M CB -0.416 32.264 32.600 0.134 0.000 1.396 399 M HN 0.119 nan 8.290 nan 0.000 0.430 400 E N 0.436 120.736 120.200 0.165 0.000 2.452 400 E HA 0.101 4.453 4.350 0.004 0.000 0.261 400 E C 1.023 177.616 176.600 -0.012 0.000 0.987 400 E CA 0.546 56.989 56.400 0.071 0.000 0.926 400 E CB 0.206 29.955 29.700 0.082 0.000 0.934 400 E HN 0.496 nan 8.360 nan 0.000 0.452 401 G N 2.613 111.378 108.800 -0.058 0.000 2.184 401 G HA2 -0.305 3.657 3.960 0.004 0.000 0.264 401 G HA3 -0.305 3.657 3.960 0.004 0.000 0.264 401 G C -0.150 174.543 174.900 -0.346 0.000 0.975 401 G CA -0.031 44.956 45.100 -0.189 0.000 0.642 401 G HN 0.430 nan 8.290 nan 0.000 0.536 402 F N -1.130 118.892 119.950 0.119 0.000 2.538 402 F HA 0.651 5.180 4.527 0.003 0.000 0.325 402 F C 0.061 175.928 175.800 0.111 0.000 1.066 402 F CA -1.573 56.508 58.000 0.134 0.000 0.946 402 F CB 1.400 40.509 39.000 0.181 0.000 1.199 402 F HN 0.011 nan 8.300 nan 0.000 0.473 403 Y N 2.662 123.052 120.300 0.150 0.000 2.367 403 Y HA 0.595 5.147 4.550 0.003 0.000 0.342 403 Y C -0.948 174.827 175.900 -0.209 0.000 0.979 403 Y CA -1.054 57.030 58.100 -0.026 0.000 1.161 403 Y CB 0.735 39.174 38.460 -0.035 0.000 1.155 403 Y HN 0.273 nan 8.280 nan 0.000 0.503 404 V N 7.420 126.957 119.914 -0.628 0.000 2.357 404 V HA 0.361 4.483 4.120 0.004 0.000 0.284 404 V C -0.655 174.858 176.094 -0.969 0.000 1.018 404 V CA -1.013 60.756 62.300 -0.884 0.000 0.841 404 V CB 1.302 32.648 31.823 -0.794 0.000 0.991 404 V HN 0.529 nan 8.190 nan 0.000 0.437 405 V N 5.542 124.860 119.914 -0.994 0.000 2.350 405 V HA 0.420 4.542 4.120 0.004 0.000 0.276 405 V C -0.401 175.200 176.094 -0.821 0.000 1.028 405 V CA -0.295 61.559 62.300 -0.743 0.000 0.860 405 V CB 1.084 32.623 31.823 -0.473 0.000 0.990 405 V HN 0.712 nan 8.190 nan 0.000 0.453 406 F N 2.954 122.395 119.950 -0.848 0.000 2.384 406 F HA 0.287 4.816 4.527 0.004 0.000 0.359 406 F C 0.737 176.194 175.800 -0.571 0.000 1.143 406 F CA -0.429 57.015 58.000 -0.928 0.000 1.216 406 F CB 0.514 38.421 39.000 -1.822 0.000 1.512 406 F HN 0.433 nan 8.300 nan 0.000 0.573 407 D N 3.040 123.339 120.400 -0.169 0.000 2.517 407 D HA 0.126 4.768 4.640 0.004 0.000 0.220 407 D C 1.358 177.701 176.300 0.072 0.000 1.158 407 D CA 0.023 54.001 54.000 -0.036 0.000 0.992 407 D CB 0.307 41.091 40.800 -0.027 0.000 1.058 407 D HN 0.430 nan 8.370 nan 0.000 0.516 408 R N 1.716 122.301 120.500 0.142 0.000 2.096 408 R HA -0.075 4.267 4.340 0.004 0.000 0.235 408 R C 2.102 178.528 176.300 0.210 0.000 1.127 408 R CA 1.348 57.618 56.100 0.283 0.000 0.968 408 R CB -0.029 30.488 30.300 0.361 0.000 0.861 408 R HN 0.369 nan 8.270 nan 0.000 0.440 409 A N 1.191 124.103 122.820 0.153 0.000 1.940 409 A HA -0.151 4.171 4.320 0.004 0.000 0.219 409 A C 1.644 179.266 177.584 0.064 0.000 1.176 409 A CA 1.310 53.412 52.037 0.108 0.000 0.631 409 A CB -0.158 18.893 19.000 0.085 0.000 0.814 409 A HN 0.227 nan 8.150 nan 0.000 0.446 410 R N -1.309 119.213 120.500 0.036 0.000 2.613 410 R HA 0.208 4.550 4.340 0.004 0.000 0.361 410 R C -0.545 175.767 176.300 0.020 0.000 1.072 410 R CA -0.177 55.920 56.100 -0.004 0.000 1.089 410 R CB 0.210 30.461 30.300 -0.082 0.000 1.343 410 R HN 0.396 nan 8.270 nan 0.000 0.571 411 K N 1.837 122.285 120.400 0.080 0.000 3.156 411 K HA -0.247 4.076 4.320 0.004 0.000 0.266 411 K C -0.587 176.084 176.600 0.118 0.000 0.966 411 K CA 1.050 57.408 56.287 0.117 0.000 0.719 411 K CB -1.185 31.362 32.500 0.078 0.000 1.333 411 K HN 0.493 nan 8.250 nan 0.000 0.468 412 R N -0.658 119.908 120.500 0.109 0.000 2.707 412 R HA 0.662 5.004 4.340 0.004 0.000 0.272 412 R C -0.935 175.434 176.300 0.115 0.000 1.011 412 R CA -1.103 55.074 56.100 0.129 0.000 0.893 412 R CB 1.381 31.724 30.300 0.072 0.000 1.233 412 R HN 0.054 nan 8.270 nan 0.000 0.464 413 I N 1.488 122.130 120.570 0.120 0.000 2.389 413 I HA 0.413 4.585 4.170 0.004 0.000 0.288 413 I C 0.125 176.175 176.117 -0.111 0.000 0.999 413 I CA -0.901 60.310 61.300 -0.149 0.000 1.129 413 I CB 2.180 40.008 38.000 -0.286 0.000 1.288 413 I HN 0.882 nan 8.210 nan 0.000 0.444 414 G N 5.524 114.054 108.800 -0.449 0.000 2.367 414 G HA2 0.680 4.642 3.960 0.004 0.000 0.314 414 G HA3 0.680 4.642 3.960 0.004 0.000 0.314 414 G C -1.243 173.178 174.900 -0.798 0.000 1.130 414 G CA -0.209 44.380 45.100 -0.851 0.000 0.864 414 G HN 0.332 nan 8.290 nan 0.000 0.486 415 F N 0.651 120.302 119.950 -0.498 0.000 2.507 415 F HA 0.728 5.258 4.527 0.004 0.000 0.325 415 F C 0.471 176.136 175.800 -0.225 0.000 1.116 415 F CA -0.510 57.310 58.000 -0.299 0.000 0.930 415 F CB 2.623 41.522 39.000 -0.169 0.000 1.146 415 F HN 0.706 nan 8.300 nan 0.000 0.447 416 A N 1.594 124.450 122.820 0.061 0.000 2.566 416 A HA 0.784 5.106 4.320 0.004 0.000 0.292 416 A C -1.378 176.412 177.584 0.343 0.000 1.112 416 A CA -0.855 51.260 52.037 0.129 0.000 0.707 416 A CB 1.125 20.030 19.000 -0.158 0.000 1.302 416 A HN 0.439 nan 8.150 nan 0.000 0.409 417 V N 1.678 121.770 119.914 0.296 0.000 2.585 417 V HA 0.315 4.437 4.120 0.004 0.000 0.296 417 V C 1.144 177.323 176.094 0.141 0.000 1.035 417 V CA 0.515 62.928 62.300 0.189 0.000 1.084 417 V CB 1.044 32.865 31.823 -0.002 0.000 0.953 417 V HN 0.951 nan 8.190 nan 0.000 0.483 418 S N 4.076 119.838 115.700 0.103 0.000 2.632 418 S HA 0.502 4.974 4.470 0.004 0.000 0.271 418 S C 1.366 176.019 174.600 0.088 0.000 1.260 418 S CA -0.069 58.207 58.200 0.127 0.000 1.010 418 S CB 1.582 64.859 63.200 0.130 0.000 0.965 418 S HN 0.983 nan 8.310 nan 0.000 0.534 419 A N 1.749 124.609 122.820 0.066 0.000 2.024 419 A HA -0.077 4.245 4.320 0.004 0.000 0.220 419 A C 1.871 179.544 177.584 0.149 0.000 1.164 419 A CA 1.572 53.651 52.037 0.069 0.000 0.643 419 A CB -1.371 17.634 19.000 0.008 0.000 0.806 419 A HN 1.348 nan 8.150 nan 0.000 0.451 420 c N -0.029 118.644 118.600 0.120 0.000 2.336 420 c HA 0.458 5.030 4.570 0.004 0.000 0.332 420 c C 0.787 174.911 174.090 0.056 0.000 1.375 420 c CA -0.743 55.633 56.329 0.077 0.000 1.785 420 c CB -2.300 40.234 42.510 0.039 0.000 2.407 420 c HN 0.629 nan 8.230 nan 0.000 0.562 421 H N -0.232 118.822 119.070 -0.027 0.000 2.757 421 H HA 0.473 5.031 4.556 0.004 0.000 0.370 421 H C -0.510 174.841 175.328 0.037 0.000 1.172 421 H CA -0.095 55.906 56.048 -0.078 0.000 1.426 421 H CB 0.476 30.160 29.762 -0.131 0.000 1.438 421 H HN 0.215 nan 8.280 nan 0.000 0.612 422 V N 4.182 124.035 119.914 -0.102 0.000 2.567 422 V HA 0.286 4.408 4.120 0.004 0.000 0.289 422 V C 0.280 176.370 176.094 -0.007 0.000 1.049 422 V CA -0.088 62.122 62.300 -0.149 0.000 0.969 422 V CB 0.778 32.487 31.823 -0.191 0.000 0.995 422 V HN 1.139 nan 8.190 nan 0.000 0.471 423 H N 1.696 120.579 119.070 -0.312 0.000 2.961 423 H HA 0.361 4.919 4.556 0.004 0.000 0.278 423 H C -1.623 173.563 175.328 -0.236 0.000 1.338 423 H CA -1.024 54.891 56.048 -0.221 0.000 1.373 423 H CB 1.200 30.873 29.762 -0.147 0.000 1.915 423 H HN 0.681 nan 8.280 nan 0.000 0.500 424 D N 0.262 120.558 120.400 -0.173 0.000 2.624 424 D HA 0.128 4.770 4.640 0.004 0.000 0.257 424 D C 1.274 177.519 176.300 -0.092 0.000 1.167 424 D CA -0.411 53.474 54.000 -0.193 0.000 1.086 424 D CB 0.715 41.435 40.800 -0.135 0.000 1.210 424 D HN 0.577 nan 8.370 nan 0.000 0.631 425 E N -0.470 119.607 120.200 -0.205 0.000 2.481 425 E HA -0.021 4.332 4.350 0.004 0.000 0.195 425 E C 1.057 177.410 176.600 -0.413 0.000 1.047 425 E CA 0.569 56.774 56.400 -0.325 0.000 0.867 425 E CB -0.362 29.048 29.700 -0.484 0.000 0.858 425 E HN 0.519 nan 8.360 nan 0.000 0.513 426 F N 0.908 120.877 119.950 0.031 0.000 2.500 426 F HA 0.312 4.842 4.527 0.004 0.000 0.285 426 F C 1.411 177.237 175.800 0.043 0.000 1.088 426 F CA -0.089 57.933 58.000 0.037 0.000 1.432 426 F CB 0.504 39.527 39.000 0.038 0.000 1.131 426 F HN -0.223 nan 8.300 nan 0.000 0.582 427 R N -0.864 119.758 120.500 0.203 0.000 2.837 427 R HA 0.615 4.957 4.340 0.004 0.000 0.271 427 R C -1.046 175.327 176.300 0.120 0.000 0.993 427 R CA -0.665 55.523 56.100 0.146 0.000 0.931 427 R CB 2.127 32.508 30.300 0.135 0.000 1.206 427 R HN -0.204 nan 8.270 nan 0.000 0.474 428 T N -0.279 114.341 114.554 0.110 0.000 2.894 428 T HA 0.568 4.920 4.350 0.004 0.000 0.309 428 T C -1.152 173.608 174.700 0.099 0.000 1.208 428 T CA -0.450 61.726 62.100 0.127 0.000 1.016 428 T CB 1.559 70.492 68.868 0.110 0.000 1.192 428 T HN 0.688 nan 8.240 nan 0.000 0.491 429 A N 1.996 124.867 122.820 0.086 0.000 2.498 429 A HA 0.697 5.019 4.320 0.004 0.000 0.239 429 A C 0.451 178.097 177.584 0.102 0.000 1.068 429 A CA 0.292 52.360 52.037 0.052 0.000 0.766 429 A CB -0.418 18.476 19.000 -0.177 0.000 1.003 429 A HN 1.431 nan 8.150 nan 0.000 0.497 430 A N 1.322 124.270 122.820 0.213 0.000 2.587 430 A HA 0.673 4.995 4.320 0.004 0.000 0.293 430 A C -1.141 176.611 177.584 0.279 0.000 1.087 430 A CA -0.449 51.707 52.037 0.198 0.000 0.692 430 A CB 1.552 20.616 19.000 0.106 0.000 1.291 430 A HN 1.323 nan 8.150 nan 0.000 0.407 431 V N 2.417 122.460 119.914 0.215 0.000 2.443 431 V HA 0.581 4.703 4.120 0.004 0.000 0.293 431 V C -0.503 175.598 176.094 0.011 0.000 1.021 431 V CA -0.317 62.059 62.300 0.125 0.000 0.848 431 V CB 1.097 33.052 31.823 0.219 0.000 0.998 431 V HN 1.016 nan 8.190 nan 0.000 0.424 432 E N 3.654 123.765 120.200 -0.148 0.000 2.383 432 E HA 0.900 5.252 4.350 0.004 0.000 0.275 432 E C -0.363 175.920 176.600 -0.527 0.000 0.918 432 E CA -0.921 55.325 56.400 -0.257 0.000 0.764 432 E CB 3.122 32.798 29.700 -0.039 0.000 1.252 432 E HN 0.763 nan 8.360 nan 0.000 0.449 433 G N 0.897 109.214 108.800 -0.805 0.000 2.430 433 G HA2 0.450 4.413 3.960 0.004 0.000 0.300 433 G HA3 0.450 4.413 3.960 0.004 0.000 0.300 433 G C -3.037 171.537 174.900 -0.545 0.000 1.330 433 G CA -0.810 43.695 45.100 -0.991 0.000 0.813 433 G HN 0.505 nan 8.290 nan 0.000 0.487 434 P HA 0.686 nan 4.420 nan 0.000 0.281 434 P C -1.430 175.626 177.300 -0.407 0.000 1.249 434 P CA -0.365 62.600 63.100 -0.225 0.000 0.810 434 P CB 1.172 32.955 31.700 0.139 0.000 1.008 435 F N -0.268 119.691 119.950 0.016 0.000 2.522 435 F HA 0.420 4.949 4.527 0.004 0.000 0.324 435 F C 0.317 176.149 175.800 0.054 0.000 1.077 435 F CA -0.872 57.160 58.000 0.053 0.000 0.944 435 F CB 1.932 41.003 39.000 0.118 0.000 1.175 435 F HN -0.037 nan 8.300 nan 0.000 0.468 436 V N 1.275 121.313 119.914 0.206 0.000 2.581 436 V HA 0.595 4.718 4.120 0.004 0.000 0.303 436 V C -0.349 175.800 176.094 0.091 0.000 1.041 436 V CA -0.565 61.810 62.300 0.126 0.000 0.907 436 V CB 2.090 33.964 31.823 0.085 0.000 0.994 436 V HN 0.810 nan 8.190 nan 0.000 0.442 437 T N 2.923 117.513 114.554 0.060 0.000 2.841 437 T HA 0.548 4.900 4.350 0.004 0.000 0.283 437 T C 0.790 175.504 174.700 0.024 0.000 1.000 437 T CA 0.085 62.199 62.100 0.024 0.000 0.977 437 T CB 1.616 70.486 68.868 0.004 0.000 0.979 437 T HN 0.636 nan 8.240 nan 0.000 0.446 438 L N 0.956 122.187 121.223 0.013 0.000 2.249 438 L HA 0.321 4.663 4.340 0.004 0.000 0.207 438 L C 1.191 178.067 176.870 0.009 0.000 1.090 438 L CA 0.887 55.735 54.840 0.013 0.000 0.802 438 L CB -0.810 41.254 42.059 0.009 0.000 0.947 438 L HN 0.779 nan 8.230 nan 0.000 0.453 439 D N 0.122 120.524 120.400 0.002 0.000 2.363 439 D HA 0.135 4.777 4.640 0.004 0.000 0.263 439 D C 0.838 177.143 176.300 0.007 0.000 1.258 439 D CA 0.041 54.041 54.000 0.001 0.000 0.907 439 D CB 0.769 41.565 40.800 -0.007 0.000 1.107 439 D HN 0.529 nan 8.370 nan 0.000 0.495 440 M N 2.255 121.860 119.600 0.009 0.000 2.568 440 M HA 0.043 4.525 4.480 0.004 0.000 0.226 440 M C 0.874 177.181 176.300 0.012 0.000 1.148 440 M CA -0.113 55.195 55.300 0.014 0.000 1.007 440 M CB 0.020 32.628 32.600 0.013 0.000 1.651 440 M HN 0.408 nan 8.290 nan 0.000 0.488 441 E N 2.107 122.311 120.200 0.008 0.000 2.415 441 E HA -0.076 4.276 4.350 0.004 0.000 0.262 441 E C -0.718 175.892 176.600 0.016 0.000 1.038 441 E CA 0.057 56.461 56.400 0.006 0.000 0.921 441 E CB 0.683 30.382 29.700 -0.002 0.000 0.950 441 E HN 0.119 nan 8.360 nan 0.000 0.438 442 D N 2.496 122.905 120.400 0.016 0.000 2.277 442 D HA 0.078 4.721 4.640 0.004 0.000 0.249 442 D C -0.155 176.168 176.300 0.038 0.000 1.134 442 D CA -0.509 53.508 54.000 0.029 0.000 0.863 442 D CB 0.756 41.571 40.800 0.024 0.000 1.143 442 D HN 0.375 nan 8.370 nan 0.000 0.458 443 c N 3.433 122.069 118.600 0.060 0.000 2.618 443 c HA 0.354 4.926 4.570 0.004 0.000 0.264 443 c C 1.403 175.562 174.090 0.116 0.000 1.334 443 c CA -0.102 56.276 56.329 0.082 0.000 1.731 443 c CB -1.033 41.536 42.510 0.100 0.000 1.852 443 c HN 0.706 nan 8.230 nan 0.000 0.566 444 G N -1.139 107.726 108.800 0.108 0.000 2.406 444 G HA2 0.208 4.170 3.960 0.004 0.000 0.251 444 G HA3 0.208 4.170 3.960 0.004 0.000 0.251 444 G C 0.183 175.179 174.900 0.161 0.000 1.271 444 G CA -0.008 45.178 45.100 0.142 0.000 0.859 444 G HN 0.436 nan 8.290 nan 0.000 0.540 445 Y N 2.301 122.659 120.300 0.095 0.000 2.263 445 Y HA 0.018 4.571 4.550 0.004 0.000 0.292 445 Y C 1.381 177.331 175.900 0.083 0.000 1.130 445 Y CA 0.907 59.069 58.100 0.103 0.000 1.179 445 Y CB 0.244 38.806 38.460 0.169 0.000 0.998 445 Y HN 0.458 nan 8.280 nan 0.000 0.532 446 N N -0.216 118.549 118.700 0.108 0.000 2.530 446 N HA 0.594 5.336 4.740 0.004 0.000 0.283 446 N C -0.309 175.192 175.510 -0.014 0.000 1.238 446 N CA 0.716 53.769 53.050 0.004 0.000 0.971 446 N CB 1.300 39.835 38.487 0.079 0.000 1.195 446 N HN 0.129 nan 8.380 nan 0.000 0.583 447 I N 0.000 120.552 120.570 -0.031 0.000 2.984 447 I HA 0.000 4.172 4.170 0.004 0.000 0.288 447 I CA 0.000 nan 61.300 nan 0.000 1.566 447 I CB 0.000 nan 38.000 nan 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494