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 1jgl_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVRI ScKASDYXXM TSGMQWVQQM PGKGLKWIGW DATA SEQUENCE LTQSGVPEYA EDFKGRFAFS LEXXXTTAYL QLKNEDTATY FcATWGGNSX DATA SEQUENCE AYWGQGTTLT VSSAKTTPPS VYPLAPGXXX XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.946 176.000 -0.091 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 2 I N 2.279 122.717 120.570 -0.220 0.000 2.662 2 I HA -0.000 4.169 4.170 -0.001 0.000 0.285 2 I C -0.099 175.898 176.117 -0.199 0.000 1.161 2 I CA 0.734 61.808 61.300 -0.377 0.000 1.415 2 I CB 0.273 37.690 38.000 -0.971 0.000 1.385 2 I HN 0.476 nan 8.210 nan 0.000 0.552 3 Q N 7.039 126.775 119.800 -0.108 0.000 2.337 3 Q HA 0.584 4.924 4.340 -0.001 0.000 0.270 3 Q C -1.219 174.771 176.000 -0.016 0.000 1.043 3 Q CA -0.792 55.003 55.803 -0.013 0.000 0.794 3 Q CB 3.096 31.837 28.738 0.006 0.000 1.281 3 Q HN 0.566 nan 8.270 nan 0.000 0.446 4 L N 2.679 123.916 121.223 0.024 0.000 2.287 4 L HA 0.555 4.895 4.340 -0.001 0.000 0.287 4 L C -0.711 176.172 176.870 0.022 0.000 1.022 4 L CA -0.925 53.914 54.840 -0.002 0.000 0.814 4 L CB 1.488 43.538 42.059 -0.014 0.000 1.217 4 L HN 0.294 nan 8.230 nan 0.000 0.420 5 V N 3.566 123.481 119.914 0.003 0.000 2.459 5 V HA 0.386 4.506 4.120 -0.001 0.000 0.295 5 V C -0.111 175.991 176.094 0.013 0.000 1.029 5 V CA -0.648 61.664 62.300 0.019 0.000 0.874 5 V CB 1.769 33.600 31.823 0.013 0.000 0.985 5 V HN 0.743 nan 8.190 nan 0.000 0.438 6 Q N 1.682 121.506 119.800 0.040 0.000 2.248 6 Q HA 0.560 4.900 4.340 -0.001 0.000 0.263 6 Q C -0.001 176.028 176.000 0.047 0.000 1.007 6 Q CA -0.680 55.156 55.803 0.055 0.000 0.877 6 Q CB 2.067 30.864 28.738 0.099 0.000 1.315 6 Q HN 0.873 nan 8.270 nan 0.000 0.454 7 S N -0.152 115.579 115.700 0.050 0.000 2.589 7 S HA 0.372 4.841 4.470 -0.001 0.000 0.265 7 S C 0.596 175.218 174.600 0.037 0.000 1.342 7 S CA -0.535 57.689 58.200 0.039 0.000 1.005 7 S CB 0.506 63.732 63.200 0.043 0.000 0.909 7 S HN 0.723 nan 8.310 nan 0.000 0.555 8 G N 0.866 109.681 108.800 0.024 0.000 2.712 8 G HA2 0.419 4.379 3.960 -0.001 0.000 0.258 8 G HA3 0.419 4.379 3.960 -0.001 0.000 0.258 8 G C -2.355 172.553 174.900 0.013 0.000 1.241 8 G CA -1.336 43.773 45.100 0.015 0.000 0.923 8 G HN 0.683 nan 8.290 nan 0.000 0.548 9 P HA 0.092 nan 4.420 nan 0.000 0.266 9 P C -0.649 176.648 177.300 -0.004 0.000 1.193 9 P CA 0.449 63.546 63.100 -0.004 0.000 0.770 9 P CB 0.896 32.580 31.700 -0.026 0.000 0.836 10 E N 1.368 121.571 120.200 0.005 0.000 2.238 10 E HA 0.484 4.833 4.350 -0.001 0.000 0.267 10 E C -0.913 175.693 176.600 0.009 0.000 0.887 10 E CA -0.910 55.492 56.400 0.004 0.000 0.769 10 E CB 2.277 31.978 29.700 0.001 0.000 1.187 10 E HN 0.281 nan 8.360 nan 0.000 0.416 11 L N 2.740 123.970 121.223 0.011 0.000 2.404 11 L HA 0.435 4.775 4.340 -0.001 0.000 0.272 11 L C -1.237 175.665 176.870 0.053 0.000 0.980 11 L CA -0.286 54.576 54.840 0.036 0.000 0.836 11 L CB 0.823 42.895 42.059 0.022 0.000 1.238 11 L HN 0.261 nan 8.230 nan 0.000 0.408 12 K N 3.789 124.232 120.400 0.072 0.000 2.433 12 K HA 0.574 4.894 4.320 -0.001 0.000 0.252 12 K C -1.102 175.544 176.600 0.075 0.000 1.015 12 K CA -0.921 55.398 56.287 0.053 0.000 0.860 12 K CB 2.369 34.877 32.500 0.014 0.000 1.359 12 K HN 0.476 nan 8.250 nan 0.000 0.452 13 K N 1.349 121.776 120.400 0.046 0.000 2.118 13 K HA 0.405 4.724 4.320 -0.001 0.000 0.254 13 K C -2.507 174.105 176.600 0.019 0.000 0.961 13 K CA -1.980 54.331 56.287 0.040 0.000 0.876 13 K CB 0.982 33.497 32.500 0.025 0.000 1.077 13 K HN 0.165 nan 8.250 nan 0.000 0.440 14 P HA -0.128 nan 4.420 nan 0.000 0.261 14 P C 0.514 177.808 177.300 -0.009 0.000 1.173 14 P CA 1.314 64.418 63.100 0.007 0.000 0.760 14 P CB 0.365 32.069 31.700 0.006 0.000 0.783 15 G N 1.824 110.611 108.800 -0.022 0.000 2.213 15 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.236 15 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.236 15 G C 0.265 175.137 174.900 -0.047 0.000 0.991 15 G CA -0.228 44.851 45.100 -0.034 0.000 0.629 15 G HN 0.530 nan 8.290 nan 0.000 0.517 16 E N 0.178 120.352 120.200 -0.044 0.000 2.622 16 E HA 0.580 4.930 4.350 -0.001 0.000 0.255 16 E C -0.142 176.406 176.600 -0.086 0.000 1.313 16 E CA 0.117 56.484 56.400 -0.054 0.000 1.011 16 E CB 0.560 30.238 29.700 -0.037 0.000 1.173 16 E HN 0.153 nan 8.360 nan 0.000 0.601 17 T N 0.450 114.948 114.554 -0.092 0.000 2.863 17 T HA 0.472 4.822 4.350 -0.001 0.000 0.285 17 T C -1.202 173.425 174.700 -0.122 0.000 1.009 17 T CA -0.612 61.412 62.100 -0.127 0.000 0.989 17 T CB 1.681 70.477 68.868 -0.121 0.000 1.004 17 T HN 0.178 nan 8.240 nan 0.000 0.455 18 V N 2.839 122.657 119.914 -0.161 0.000 2.841 18 V HA 0.695 4.815 4.120 -0.001 0.000 0.310 18 V C -1.538 174.459 176.094 -0.162 0.000 1.090 18 V CA -0.900 61.314 62.300 -0.142 0.000 0.930 18 V CB 2.127 33.863 31.823 -0.146 0.000 1.014 18 V HN 0.825 nan 8.190 nan 0.000 0.425 19 R N 5.790 126.230 120.500 -0.099 0.000 2.439 19 R HA 0.669 5.009 4.340 -0.001 0.000 0.310 19 R C -1.212 175.094 176.300 0.009 0.000 0.955 19 R CA -0.480 55.590 56.100 -0.051 0.000 0.853 19 R CB 2.034 32.326 30.300 -0.013 0.000 1.171 19 R HN 0.647 nan 8.270 nan 0.000 0.449 20 I N 2.386 122.941 120.570 -0.025 0.000 2.362 20 I HA 0.235 4.405 4.170 -0.001 0.000 0.289 20 I C 0.251 176.425 176.117 0.095 0.000 0.994 20 I CA -0.531 60.777 61.300 0.013 0.000 1.158 20 I CB 1.937 39.900 38.000 -0.063 0.000 1.315 20 I HN 0.619 nan 8.210 nan 0.000 0.451 21 S N 4.582 120.316 115.700 0.055 0.000 2.617 21 S HA 0.555 5.025 4.470 -0.001 0.000 0.283 21 S C -0.552 174.043 174.600 -0.008 0.000 1.189 21 S CA -0.713 57.377 58.200 -0.183 0.000 1.036 21 S CB 1.923 64.928 63.200 -0.324 0.000 1.014 21 S HN 0.741 nan 8.310 nan 0.000 0.522 22 c N 2.851 121.394 118.600 -0.094 0.000 2.478 22 c HA 0.626 5.196 4.570 -0.001 0.000 0.334 22 c C -0.568 173.437 174.090 -0.140 0.000 1.106 22 c CA -0.593 55.687 56.329 -0.082 0.000 1.363 22 c CB -0.326 42.081 42.510 -0.171 0.000 1.941 22 c HN 1.070 nan 8.230 nan 0.000 0.436 23 K N 4.602 124.942 120.400 -0.100 0.000 2.265 23 K HA 0.737 5.057 4.320 -0.001 0.000 0.267 23 K C -0.098 176.470 176.600 -0.052 0.000 0.994 23 K CA -0.137 56.101 56.287 -0.081 0.000 0.860 23 K CB 1.332 33.798 32.500 -0.056 0.000 1.099 23 K HN 0.828 nan 8.250 nan 0.000 0.448 24 A N 2.657 125.452 122.820 -0.041 0.000 2.310 24 A HA 0.223 4.543 4.320 -0.001 0.000 0.299 24 A C 1.096 178.681 177.584 0.001 0.000 1.147 24 A CA -0.241 51.776 52.037 -0.032 0.000 0.818 24 A CB 0.817 19.793 19.000 -0.040 0.000 1.096 24 A HN 0.977 nan 8.150 nan 0.000 0.495 25 S N 1.875 117.556 115.700 -0.033 0.000 2.370 25 S HA -0.134 4.336 4.470 -0.001 0.000 0.226 25 S C 0.511 175.085 174.600 -0.044 0.000 1.033 25 S CA 1.661 59.841 58.200 -0.034 0.000 1.011 25 S CB -0.450 62.715 63.200 -0.058 0.000 0.852 25 S HN 0.746 nan 8.310 nan 0.000 0.457 26 D N -0.047 120.303 120.400 -0.083 0.000 2.535 26 D HA 0.668 5.308 4.640 -0.001 0.000 0.240 26 D C -0.178 176.092 176.300 -0.049 0.000 1.200 26 D CA -0.076 53.817 54.000 -0.178 0.000 1.088 26 D CB 0.301 40.968 40.800 -0.222 0.000 1.197 26 D HN 0.502 nan 8.370 nan 0.000 0.620 31 T N 1.140 115.682 114.554 -0.020 0.000 2.833 31 T HA -0.038 4.311 4.350 -0.001 0.000 0.269 31 T C 1.424 176.085 174.700 -0.065 0.000 1.054 31 T CA 2.163 64.242 62.100 -0.036 0.000 1.135 31 T CB -0.065 68.769 68.868 -0.056 0.000 0.869 31 T HN 0.557 nan 8.240 nan 0.000 0.466 32 S N -1.520 114.092 115.700 -0.146 0.000 2.631 32 S HA 0.492 4.962 4.470 -0.001 0.000 0.248 32 S C 0.602 175.049 174.600 -0.255 0.000 0.949 32 S CA 0.067 58.159 58.200 -0.181 0.000 1.470 32 S CB 0.234 63.256 63.200 -0.296 0.000 1.248 32 S HN 0.958 nan 8.310 nan 0.000 0.662 33 G N 1.584 110.222 108.800 -0.270 0.000 2.662 33 G HA2 0.325 4.284 3.960 -0.001 0.000 0.686 33 G HA3 0.325 4.284 3.960 -0.001 0.000 0.686 33 G C -0.895 173.652 174.900 -0.589 0.000 1.271 33 G CA -0.354 44.662 45.100 -0.141 0.000 0.816 33 G HN 1.342 nan 8.290 nan 0.000 0.608 34 M N -0.950 118.538 119.600 -0.188 0.000 2.755 34 M HA 0.916 5.396 4.480 -0.001 0.000 0.273 34 M C -0.613 175.755 176.300 0.113 0.000 1.278 34 M CA -0.910 54.243 55.300 -0.245 0.000 0.819 34 M CB 2.067 34.454 32.600 -0.355 0.000 1.694 34 M HN 1.256 nan 8.290 nan 0.000 0.460 35 Q N -0.422 119.345 119.800 -0.054 0.000 2.501 35 Q HA 0.718 5.057 4.340 -0.001 0.000 0.288 35 Q C -2.205 173.475 176.000 -0.534 0.000 1.051 35 Q CA -0.760 54.980 55.803 -0.105 0.000 0.788 35 Q CB 2.126 31.039 28.738 0.291 0.000 1.469 35 Q HN 0.818 nan 8.270 nan 0.000 0.416 36 W N 0.588 121.604 121.300 -0.473 0.000 2.736 36 W HA 0.686 5.345 4.660 -0.000 0.000 0.335 36 W C -1.143 175.222 176.519 -0.256 0.000 1.059 36 W CA -0.554 56.593 57.345 -0.329 0.000 1.226 36 W CB 2.344 31.638 29.460 -0.276 0.000 1.416 36 W HN 0.439 nan 8.180 nan 0.000 0.505 37 V N 2.214 122.234 119.914 0.177 0.000 2.789 37 V HA 0.400 4.519 4.120 -0.001 0.000 0.311 37 V C -0.599 175.663 176.094 0.281 0.000 1.073 37 V CA -1.165 61.252 62.300 0.195 0.000 0.921 37 V CB 1.788 33.761 31.823 0.251 0.000 1.009 37 V HN 0.534 nan 8.190 nan 0.000 0.426 38 Q N 3.028 122.914 119.800 0.142 0.000 2.274 38 Q HA 0.667 5.007 4.340 -0.001 0.000 0.260 38 Q C -1.043 175.015 176.000 0.096 0.000 0.974 38 Q CA -0.618 55.165 55.803 -0.033 0.000 0.876 38 Q CB 2.047 30.764 28.738 -0.036 0.000 1.297 38 Q HN 0.770 nan 8.270 nan 0.000 0.446 39 Q N 4.409 124.212 119.800 0.007 0.000 2.444 39 Q HA 0.336 4.675 4.340 -0.001 0.000 0.251 39 Q C -1.354 174.667 176.000 0.035 0.000 0.939 39 Q CA -0.242 55.633 55.803 0.121 0.000 0.740 39 Q CB 1.316 30.235 28.738 0.303 0.000 1.308 39 Q HN 0.727 nan 8.270 nan 0.000 0.461 40 M N 4.598 124.235 119.600 0.061 0.000 2.240 40 M HA 0.309 4.788 4.480 -0.001 0.000 0.333 40 M C -1.956 174.391 176.300 0.078 0.000 1.110 40 M CA -1.620 53.718 55.300 0.064 0.000 1.173 40 M CB 0.459 33.112 32.600 0.089 0.000 1.458 40 M HN 0.447 nan 8.290 nan 0.000 0.458 41 P HA -0.098 nan 4.420 nan 0.000 0.257 41 P C 0.690 178.041 177.300 0.086 0.000 1.162 41 P CA 1.059 64.211 63.100 0.086 0.000 0.762 41 P CB 0.046 31.807 31.700 0.101 0.000 0.753 42 G N 2.114 110.963 108.800 0.082 0.000 2.196 42 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.268 42 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.268 42 G C 0.293 175.235 174.900 0.071 0.000 0.975 42 G CA 0.324 45.468 45.100 0.074 0.000 0.648 42 G HN 0.547 nan 8.290 nan 0.000 0.538 43 K N 0.378 120.825 120.400 0.079 0.000 2.267 43 K HA 0.678 4.998 4.320 -0.001 0.000 0.236 43 K C 1.108 177.759 176.600 0.085 0.000 1.030 43 K CA -0.006 56.328 56.287 0.079 0.000 0.930 43 K CB 0.380 32.931 32.500 0.086 0.000 1.182 43 K HN 0.300 nan 8.250 nan 0.000 0.474 44 G N 0.020 108.871 108.800 0.085 0.000 2.588 44 G HA2 0.398 4.358 3.960 -0.001 0.000 0.281 44 G HA3 0.398 4.358 3.960 -0.001 0.000 0.281 44 G C -0.267 174.708 174.900 0.124 0.000 1.236 44 G CA -0.718 44.434 45.100 0.087 0.000 0.969 44 G HN 0.312 nan 8.290 nan 0.000 0.504 45 L N -0.165 121.136 121.223 0.129 0.000 2.397 45 L HA 0.404 4.743 4.340 -0.001 0.000 0.271 45 L C 0.462 177.461 176.870 0.215 0.000 1.148 45 L CA -0.097 54.858 54.840 0.191 0.000 0.825 45 L CB 0.995 43.165 42.059 0.184 0.000 1.117 45 L HN 0.405 nan 8.230 nan 0.000 0.456 46 K N 2.543 123.100 120.400 0.262 0.000 2.541 46 K HA 0.196 4.515 4.320 -0.001 0.000 0.250 46 K C -1.478 175.323 176.600 0.336 0.000 0.950 46 K CA -0.676 55.794 56.287 0.305 0.000 0.805 46 K CB 1.341 34.034 32.500 0.322 0.000 1.166 46 K HN 0.461 nan 8.250 nan 0.000 0.430 47 W N 6.780 128.178 121.300 0.164 0.000 2.303 47 W HA 0.168 4.828 4.660 -0.001 0.000 0.318 47 W C 0.333 176.884 176.519 0.053 0.000 1.362 47 W CA -0.126 57.292 57.345 0.121 0.000 1.234 47 W CB 0.395 29.934 29.460 0.132 0.000 1.248 47 W HN 0.667 nan 8.180 nan 0.000 0.546 48 I N 4.638 124.904 120.570 -0.507 0.000 2.494 48 I HA 0.267 4.436 4.170 -0.001 0.000 0.250 48 I C 1.485 177.264 176.117 -0.564 0.000 1.112 48 I CA 1.048 61.803 61.300 -0.909 0.000 1.438 48 I CB -0.542 37.001 38.000 -0.762 0.000 1.111 48 I HN 0.570 nan 8.210 nan 0.000 0.431 49 G N -0.214 107.916 108.800 -1.116 0.000 2.324 49 G HA2 0.215 4.174 3.960 -0.001 0.000 0.293 49 G HA3 0.215 4.174 3.960 -0.001 0.000 0.293 49 G C -2.342 172.172 174.900 -0.643 0.000 1.297 49 G CA -0.491 43.874 45.100 -1.225 0.000 0.853 49 G HN 0.183 nan 8.290 nan 0.000 0.535 50 W N 0.115 121.315 121.300 -0.167 0.000 3.031 50 W HA 0.831 5.491 4.660 -0.001 0.000 0.337 50 W C -1.724 174.869 176.519 0.123 0.000 1.187 50 W CA -1.106 56.262 57.345 0.039 0.000 1.166 50 W CB 1.175 30.909 29.460 0.457 0.000 1.437 50 W HN 0.945 nan 8.180 nan 0.000 0.551 51 L N 1.222 122.340 121.223 -0.175 0.000 2.867 51 L HA 0.719 5.059 4.340 -0.001 0.000 0.235 51 L C 1.167 177.720 176.870 -0.527 0.000 2.007 51 L CA 0.954 55.578 54.840 -0.361 0.000 2.313 51 L CB 1.030 43.050 42.059 -0.065 0.000 2.475 51 L HN 0.708 nan 8.230 nan 0.000 0.585 52 T N -4.610 109.898 114.554 -0.077 0.000 3.123 52 T HA 0.071 4.421 4.350 -0.001 0.000 0.266 52 T C 1.144 175.830 174.700 -0.022 0.000 0.873 52 T CA 0.372 62.444 62.100 -0.048 0.000 0.854 52 T CB -0.346 68.491 68.868 -0.050 0.000 1.254 52 T HN 0.495 nan 8.240 nan 0.000 0.570 53 Q N 2.502 122.305 119.800 0.004 0.000 2.008 53 Q HA -0.035 4.304 4.340 -0.001 0.000 0.196 53 Q C 2.306 178.311 176.000 0.008 0.000 0.973 53 Q CA 2.243 58.059 55.803 0.021 0.000 0.826 53 Q CB -0.297 28.476 28.738 0.058 0.000 0.894 53 Q HN 0.627 nan 8.270 nan 0.000 0.439 54 S N -1.411 114.288 115.700 -0.002 0.000 2.558 54 S HA 0.189 4.659 4.470 -0.001 0.000 0.217 54 S C 1.393 175.975 174.600 -0.030 0.000 0.975 54 S CA 0.825 59.020 58.200 -0.009 0.000 0.912 54 S CB 0.219 63.417 63.200 -0.003 0.000 0.776 54 S HN 0.696 nan 8.310 nan 0.000 0.526 55 G N 0.528 109.297 108.800 -0.050 0.000 2.189 55 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.267 55 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.267 55 G C 0.082 174.938 174.900 -0.073 0.000 0.975 55 G CA 0.248 45.319 45.100 -0.049 0.000 0.644 55 G HN 0.745 nan 8.290 nan 0.000 0.537 56 V N 3.137 122.984 119.914 -0.112 0.000 2.461 56 V HA 0.534 4.653 4.120 -0.001 0.000 0.275 56 V C -1.151 174.784 176.094 -0.266 0.000 1.047 56 V CA -0.949 61.268 62.300 -0.138 0.000 0.955 56 V CB 1.528 33.290 31.823 -0.103 0.000 0.988 56 V HN 0.296 nan 8.190 nan 0.000 0.471 57 P HA 0.559 nan 4.420 nan 0.000 0.289 57 P C -1.123 175.883 177.300 -0.489 0.000 1.293 57 P CA -0.860 62.003 63.100 -0.395 0.000 0.897 57 P CB 2.083 33.582 31.700 -0.336 0.000 1.166 58 E N 0.902 120.775 120.200 -0.545 0.000 2.246 58 E HA 0.379 4.729 4.350 -0.001 0.000 0.266 58 E C -1.161 175.263 176.600 -0.295 0.000 0.880 58 E CA -0.442 55.818 56.400 -0.234 0.000 0.762 58 E CB 1.475 31.295 29.700 0.200 0.000 1.180 58 E HN 0.403 nan 8.360 nan 0.000 0.416 59 Y N 0.318 120.688 120.300 0.115 0.000 2.487 59 Y HA 0.542 5.092 4.550 -0.001 0.000 0.337 59 Y C 0.413 176.449 175.900 0.227 0.000 1.076 59 Y CA -0.997 57.137 58.100 0.057 0.000 1.115 59 Y CB 1.547 39.977 38.460 -0.049 0.000 1.235 59 Y HN 0.545 nan 8.280 nan 0.000 0.468 60 A N 1.296 124.389 122.820 0.454 0.000 2.354 60 A HA 0.275 4.595 4.320 -0.001 0.000 0.269 60 A C 1.379 179.178 177.584 0.358 0.000 1.109 60 A CA -0.335 52.012 52.037 0.517 0.000 0.800 60 A CB 0.403 19.803 19.000 0.667 0.000 1.045 60 A HN 0.929 nan 8.150 nan 0.000 0.489 61 E N 1.336 121.680 120.200 0.240 0.000 2.132 61 E HA -0.263 4.087 4.350 -0.001 0.000 0.218 61 E C 0.863 177.467 176.600 0.007 0.000 1.058 61 E CA 2.631 59.102 56.400 0.118 0.000 0.882 61 E CB -0.176 29.576 29.700 0.087 0.000 0.774 61 E HN 0.732 nan 8.360 nan 0.000 0.467 62 D N -1.516 118.811 120.400 -0.122 0.000 2.378 62 D HA -0.112 4.528 4.640 -0.001 0.000 0.222 62 D C 0.865 176.764 176.300 -0.669 0.000 0.980 62 D CA 0.640 54.394 54.000 -0.410 0.000 0.907 62 D CB -0.136 40.302 40.800 -0.604 0.000 0.899 62 D HN 0.314 nan 8.370 nan 0.000 0.527 63 F N 0.327 120.201 119.950 -0.127 0.000 2.706 63 F HA 0.219 4.746 4.527 -0.000 0.000 0.308 63 F C 0.835 176.553 175.800 -0.137 0.000 1.095 63 F CA -0.425 57.390 58.000 -0.309 0.000 1.244 63 F CB 0.217 38.876 39.000 -0.570 0.000 1.063 63 F HN -0.384 nan 8.300 nan 0.000 0.582 64 K N 0.665 121.085 120.400 0.032 0.000 2.451 64 K HA 0.365 4.685 4.320 -0.001 0.000 0.280 64 K C 1.116 177.681 176.600 -0.059 0.000 1.020 64 K CA 0.996 57.246 56.287 -0.061 0.000 1.008 64 K CB 0.308 32.828 32.500 0.034 0.000 0.917 64 K HN 0.330 nan 8.250 nan 0.000 0.478 65 G N 2.930 111.645 108.800 -0.142 0.000 2.611 65 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.208 65 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.208 65 G C 0.958 175.795 174.900 -0.104 0.000 1.201 65 G CA -0.101 44.942 45.100 -0.094 0.000 0.739 65 G HN 0.595 nan 8.290 nan 0.000 0.528 66 R N -0.391 120.095 120.500 -0.023 0.000 2.334 66 R HA 0.443 4.783 4.340 -0.001 0.000 0.212 66 R C -0.317 175.778 176.300 -0.340 0.000 0.897 66 R CA 0.059 56.076 56.100 -0.138 0.000 1.056 66 R CB 0.253 30.485 30.300 -0.114 0.000 1.046 66 R HN 0.278 nan 8.270 nan 0.000 0.513 67 F N 0.404 120.174 119.950 -0.301 0.000 2.482 67 F HA 0.615 5.141 4.527 -0.001 0.000 0.331 67 F C -0.042 175.353 175.800 -0.674 0.000 1.115 67 F CA -1.308 56.467 58.000 -0.375 0.000 0.955 67 F CB 1.885 40.742 39.000 -0.238 0.000 1.136 67 F HN -0.181 nan 8.300 nan 0.000 0.452 68 A N 3.224 125.838 122.820 -0.343 0.000 2.422 68 A HA 0.837 5.157 4.320 -0.001 0.000 0.302 68 A C -1.693 175.864 177.584 -0.045 0.000 1.041 68 A CA -0.532 51.319 52.037 -0.309 0.000 0.708 68 A CB 0.808 19.690 19.000 -0.197 0.000 1.257 68 A HN 0.431 nan 8.150 nan 0.000 0.414 69 F N 1.451 121.516 119.950 0.193 0.000 2.422 69 F HA 0.749 5.276 4.527 -0.000 0.000 0.333 69 F C 0.990 176.854 175.800 0.107 0.000 1.095 69 F CA -0.819 57.253 58.000 0.121 0.000 1.038 69 F CB 1.849 40.950 39.000 0.169 0.000 1.156 69 F HN 0.675 nan 8.300 nan 0.000 0.483 70 S N 2.071 117.974 115.700 0.338 0.000 2.671 70 S HA 0.894 5.363 4.470 -0.001 0.000 0.277 70 S C -1.736 173.022 174.600 0.262 0.000 1.165 70 S CA -0.821 57.515 58.200 0.226 0.000 0.822 70 S CB 2.297 65.578 63.200 0.135 0.000 1.150 70 S HN 0.650 nan 8.310 nan 0.000 0.479 71 L N 0.395 121.731 121.223 0.189 0.000 2.543 71 L HA 0.689 5.028 4.340 -0.001 0.000 0.265 71 L C -1.168 175.773 176.870 0.119 0.000 0.945 71 L CA -0.084 54.848 54.840 0.154 0.000 0.869 71 L CB 1.634 43.730 42.059 0.061 0.000 1.294 71 L HN 1.004 nan 8.230 nan 0.000 0.405 77 T N 1.753 116.238 114.554 -0.115 0.000 2.856 77 T HA 0.826 5.176 4.350 -0.001 0.000 0.283 77 T C 0.011 174.608 174.700 -0.172 0.000 1.008 77 T CA -0.426 61.572 62.100 -0.170 0.000 0.997 77 T CB 1.498 70.230 68.868 -0.227 0.000 0.992 77 T HN 1.171 nan 8.240 nan 0.000 0.454 78 A N 2.614 125.314 122.820 -0.201 0.000 2.312 78 A HA 0.831 5.151 4.320 -0.001 0.000 0.328 78 A C -1.499 176.050 177.584 -0.059 0.000 1.158 78 A CA -0.549 51.477 52.037 -0.019 0.000 0.821 78 A CB 0.553 19.566 19.000 0.020 0.000 1.170 78 A HN 0.814 nan 8.150 nan 0.000 0.490 79 Y N 0.036 120.501 120.300 0.275 0.000 2.536 79 Y HA 0.610 5.160 4.550 -0.001 0.000 0.347 79 Y C -0.265 175.624 175.900 -0.018 0.000 1.000 79 Y CA -0.765 57.431 58.100 0.161 0.000 1.051 79 Y CB 2.248 40.733 38.460 0.042 0.000 1.259 79 Y HN 0.587 nan 8.280 nan 0.000 0.468 80 L N 3.378 124.452 121.223 -0.249 0.000 2.406 80 L HA 0.482 4.822 4.340 -0.001 0.000 0.270 80 L C -1.329 175.331 176.870 -0.351 0.000 0.982 80 L CA -0.405 54.040 54.840 -0.659 0.000 0.843 80 L CB 1.613 42.650 42.059 -1.704 0.000 1.225 80 L HN 0.771 nan 8.230 nan 0.000 0.412 81 Q N 4.377 124.035 119.800 -0.237 0.000 2.266 81 Q HA 0.798 5.138 4.340 -0.001 0.000 0.261 81 Q C -1.846 173.940 176.000 -0.358 0.000 0.985 81 Q CA -0.650 55.005 55.803 -0.246 0.000 0.873 81 Q CB 2.387 31.019 28.738 -0.177 0.000 1.306 81 Q HN 0.697 nan 8.270 nan 0.000 0.447 82 L N 2.132 123.293 121.223 -0.102 0.000 2.592 82 L HA 0.506 4.846 4.340 -0.001 0.000 0.258 82 L C -1.261 175.600 176.870 -0.014 0.000 0.926 82 L CA -0.680 54.117 54.840 -0.073 0.000 0.885 82 L CB 2.449 44.469 42.059 -0.066 0.000 1.380 82 L HN 0.581 nan 8.230 nan 0.000 0.415 83 K N 0.924 121.339 120.400 0.025 0.000 2.281 83 K HA 0.437 4.756 4.320 -0.001 0.000 0.242 83 K C 0.172 176.818 176.600 0.077 0.000 0.971 83 K CA -0.944 55.371 56.287 0.046 0.000 0.834 83 K CB 1.786 34.320 32.500 0.056 0.000 1.181 83 K HN 0.377 nan 8.250 nan 0.000 0.435 84 N N 1.362 120.105 118.700 0.072 0.000 2.137 84 N HA -0.184 4.556 4.740 -0.001 0.000 0.190 84 N C 0.669 176.250 175.510 0.119 0.000 1.017 84 N CA 1.422 54.527 53.050 0.093 0.000 0.859 84 N CB -0.003 38.526 38.487 0.071 0.000 1.002 84 N HN 0.479 nan 8.380 nan 0.000 0.428 85 E N 0.291 120.558 120.200 0.111 0.000 2.463 85 E HA -0.097 4.253 4.350 -0.001 0.000 0.201 85 E C 0.442 177.159 176.600 0.195 0.000 1.045 85 E CA 0.623 57.102 56.400 0.130 0.000 0.872 85 E CB -0.094 29.667 29.700 0.103 0.000 0.797 85 E HN 0.399 nan 8.360 nan 0.000 0.538 86 D N -0.108 120.429 120.400 0.229 0.000 2.340 86 D HA -0.021 4.619 4.640 -0.001 0.000 0.220 86 D C -0.077 176.440 176.300 0.363 0.000 1.039 86 D CA 0.376 54.592 54.000 0.361 0.000 0.866 86 D CB 0.010 40.990 40.800 0.300 0.000 0.913 86 D HN 0.019 nan 8.370 nan 0.000 0.523 87 T N 1.675 116.376 114.554 0.245 0.000 2.765 87 T HA 0.396 4.746 4.350 -0.001 0.000 0.284 87 T C 0.283 175.090 174.700 0.179 0.000 0.946 87 T CA 0.120 62.349 62.100 0.216 0.000 1.185 87 T CB 0.507 69.486 68.868 0.185 0.000 0.887 87 T HN 0.175 nan 8.240 nan 0.000 0.532 88 A N 3.600 126.516 122.820 0.160 0.000 2.410 88 A HA 0.668 4.988 4.320 -0.001 0.000 0.300 88 A C -0.525 177.004 177.584 -0.092 0.000 1.077 88 A CA -0.974 51.052 52.037 -0.017 0.000 0.610 88 A CB 0.777 19.675 19.000 -0.170 0.000 1.371 88 A HN 0.510 nan 8.150 nan 0.000 0.510 89 T N 0.831 115.243 114.554 -0.237 0.000 2.824 89 T HA 0.648 4.998 4.350 -0.001 0.000 0.280 89 T C -1.513 172.875 174.700 -0.521 0.000 0.995 89 T CA 0.298 62.235 62.100 -0.272 0.000 1.009 89 T CB 0.358 69.056 68.868 -0.283 0.000 0.955 89 T HN 0.352 nan 8.240 nan 0.000 0.452 90 Y N 1.837 122.022 120.300 -0.192 0.000 2.352 90 Y HA 0.626 5.176 4.550 -0.001 0.000 0.339 90 Y C -0.471 175.368 175.900 -0.102 0.000 0.992 90 Y CA -1.186 56.906 58.100 -0.014 0.000 1.100 90 Y CB 1.109 39.653 38.460 0.139 0.000 1.192 90 Y HN 0.533 nan 8.280 nan 0.000 0.458 91 F N 2.011 122.178 119.950 0.362 0.000 2.508 91 F HA 0.633 5.159 4.527 -0.001 0.000 0.325 91 F C -0.122 175.607 175.800 -0.119 0.000 1.090 91 F CA -1.208 56.902 58.000 0.183 0.000 0.945 91 F CB 1.318 40.465 39.000 0.244 0.000 1.156 91 F HN 0.531 nan 8.300 nan 0.000 0.463 92 c N 1.091 119.518 118.600 -0.287 0.000 2.435 92 c HA 1.020 5.590 4.570 -0.001 0.000 0.333 92 c C -0.309 173.360 174.090 -0.701 0.000 1.202 92 c CA -0.801 54.913 56.329 -1.024 0.000 1.830 92 c CB 0.487 42.063 42.510 -1.556 0.000 2.326 92 c HN 1.124 nan 8.230 nan 0.000 0.507 93 A N 1.483 123.841 122.820 -0.770 0.000 2.574 93 A HA 0.901 5.220 4.320 -0.001 0.000 0.297 93 A C -0.548 176.873 177.584 -0.272 0.000 1.062 93 A CA -0.053 51.604 52.037 -0.633 0.000 0.686 93 A CB 1.664 19.804 19.000 -1.432 0.000 1.285 93 A HN 1.423 nan 8.150 nan 0.000 0.403 94 T N -0.452 114.071 114.554 -0.052 0.000 2.716 94 T HA 0.849 5.199 4.350 -0.001 0.000 0.286 94 T C -1.812 173.070 174.700 0.303 0.000 1.052 94 T CA 0.041 62.066 62.100 -0.125 0.000 1.024 94 T CB 0.992 69.691 68.868 -0.281 0.000 1.349 94 T HN 1.631 nan 8.240 nan 0.000 0.525 95 W N -0.815 120.583 121.300 0.164 0.000 3.025 95 W HA 0.803 5.463 4.660 -0.001 0.000 0.343 95 W C -0.487 176.164 176.519 0.219 0.000 1.246 95 W CA -0.658 56.797 57.345 0.182 0.000 1.178 95 W CB 0.537 30.026 29.460 0.048 0.000 1.463 95 W HN 1.039 nan 8.180 nan 0.000 0.578 96 G N -0.319 108.741 108.800 0.434 0.000 2.328 96 G HA2 0.564 4.524 3.960 -0.001 0.000 0.299 96 G HA3 0.564 4.524 3.960 -0.001 0.000 0.299 96 G C 0.155 175.211 174.900 0.259 0.000 1.435 96 G CA 0.217 45.488 45.100 0.286 0.000 0.865 96 G HN 2.205 nan 8.290 nan 0.000 0.601 97 G N 0.691 109.593 108.800 0.170 0.000 2.651 97 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.315 97 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.315 97 G C 0.701 175.664 174.900 0.104 0.000 1.258 97 G CA 1.270 46.448 45.100 0.129 0.000 1.002 97 G HN 1.976 nan 8.290 nan 0.000 0.551 98 N N 0.950 119.698 118.700 0.080 0.000 2.538 98 N HA 0.485 5.225 4.740 -0.001 0.000 0.291 98 N C -0.138 175.367 175.510 -0.008 0.000 1.323 98 N CA 0.901 53.971 53.050 0.033 0.000 0.934 98 N CB 0.079 38.578 38.487 0.020 0.000 1.255 98 N HN 1.198 nan 8.380 nan 0.000 0.509 102 Y N -0.351 120.122 120.300 0.288 0.000 2.326 102 Y HA 0.608 5.157 4.550 -0.001 0.000 0.329 102 Y C -0.783 175.275 175.900 0.264 0.000 0.973 102 Y CA -0.421 57.816 58.100 0.228 0.000 1.162 102 Y CB 1.417 39.933 38.460 0.094 0.000 1.147 102 Y HN 0.694 nan 8.280 nan 0.000 0.456 103 W N 1.592 122.945 121.300 0.088 0.000 2.570 103 W HA 0.704 5.364 4.660 -0.001 0.000 0.337 103 W C 0.594 177.161 176.519 0.080 0.000 1.067 103 W CA -1.060 56.313 57.345 0.047 0.000 1.229 103 W CB 1.589 31.027 29.460 -0.037 0.000 1.355 103 W HN 0.685 nan 8.180 nan 0.000 0.555 104 G N 1.315 110.279 108.800 0.274 0.000 2.616 104 G HA2 0.165 4.125 3.960 -0.001 0.000 0.268 104 G HA3 0.165 4.125 3.960 -0.001 0.000 0.268 104 G C 0.660 175.774 174.900 0.357 0.000 1.213 104 G CA -0.384 44.849 45.100 0.222 0.000 0.926 104 G HN 0.537 nan 8.290 nan 0.000 0.523 105 Q N -0.201 119.753 119.800 0.257 0.000 2.435 105 Q HA 0.223 4.562 4.340 -0.001 0.000 0.207 105 Q C 0.835 177.020 176.000 0.308 0.000 0.956 105 Q CA 1.016 56.981 55.803 0.269 0.000 0.917 105 Q CB -0.324 28.506 28.738 0.153 0.000 0.997 105 Q HN 1.782 nan 8.270 nan 0.000 0.497 106 G N 0.097 109.034 108.800 0.227 0.000 2.692 106 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.686 106 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.686 106 G C -0.929 173.916 174.900 -0.091 0.000 1.243 106 G CA -0.268 44.716 45.100 -0.194 0.000 0.782 106 G HN 0.218 nan 8.290 nan 0.000 0.625 107 T N 1.298 115.790 114.554 -0.102 0.000 2.879 107 T HA 0.701 5.051 4.350 -0.001 0.000 0.290 107 T C 0.506 175.230 174.700 0.040 0.000 0.993 107 T CA 0.224 62.336 62.100 0.021 0.000 0.975 107 T CB 1.506 70.438 68.868 0.106 0.000 0.981 107 T HN 1.505 nan 8.240 nan 0.000 0.439 108 T N 1.627 116.196 114.554 0.026 0.000 2.856 108 T HA 0.700 5.050 4.350 -0.001 0.000 0.292 108 T C -0.421 174.337 174.700 0.097 0.000 0.980 108 T CA -0.801 61.328 62.100 0.048 0.000 1.091 108 T CB 0.846 69.719 68.868 0.008 0.000 0.936 108 T HN 0.353 nan 8.240 nan 0.000 0.503 109 L N 2.637 123.960 121.223 0.167 0.000 2.385 109 L HA 0.728 5.068 4.340 -0.001 0.000 0.273 109 L C -0.640 176.318 176.870 0.147 0.000 0.990 109 L CA -0.164 54.772 54.840 0.161 0.000 0.821 109 L CB 2.382 44.583 42.059 0.237 0.000 1.279 109 L HN 0.902 nan 8.230 nan 0.000 0.412 110 T N 4.320 118.938 114.554 0.107 0.000 2.841 110 T HA 0.621 4.970 4.350 -0.001 0.000 0.285 110 T C -1.061 173.733 174.700 0.157 0.000 0.991 110 T CA -0.365 61.814 62.100 0.132 0.000 0.966 110 T CB 1.508 70.419 68.868 0.071 0.000 0.962 110 T HN 0.354 nan 8.240 nan 0.000 0.438 111 V N 3.207 123.229 119.914 0.180 0.000 2.350 111 V HA 0.797 4.916 4.120 -0.001 0.000 0.285 111 V C -0.092 176.109 176.094 0.178 0.000 1.014 111 V CA -0.363 62.028 62.300 0.152 0.000 0.831 111 V CB 1.292 33.182 31.823 0.111 0.000 1.000 111 V HN 0.922 nan 8.190 nan 0.000 0.433 112 S N 2.889 118.703 115.700 0.189 0.000 2.588 112 S HA 0.434 4.903 4.470 -0.001 0.000 0.269 112 S C 0.687 175.309 174.600 0.036 0.000 1.157 112 S CA 0.003 58.279 58.200 0.126 0.000 0.824 112 S CB 2.280 65.607 63.200 0.211 0.000 1.126 112 S HN 0.519 nan 8.310 nan 0.000 0.464 113 S N 1.223 116.886 115.700 -0.062 0.000 2.478 113 S HA 0.331 4.801 4.470 -0.001 0.000 0.222 113 S C 0.973 175.476 174.600 -0.162 0.000 1.008 113 S CA 0.389 58.541 58.200 -0.080 0.000 0.928 113 S CB -0.294 62.861 63.200 -0.076 0.000 0.781 113 S HN 1.034 nan 8.310 nan 0.000 0.518 114 A N 2.385 124.981 122.820 -0.374 0.000 2.555 114 A HA 0.167 4.486 4.320 -0.001 0.000 0.233 114 A C 0.391 177.758 177.584 -0.361 0.000 1.060 114 A CA 0.224 51.884 52.037 -0.627 0.000 0.759 114 A CB 0.035 18.099 19.000 -1.561 0.000 0.995 114 A HN 0.355 nan 8.150 nan 0.000 0.506 115 K N 1.631 121.931 120.400 -0.167 0.000 2.172 115 K HA 0.288 4.608 4.320 -0.001 0.000 0.276 115 K C -0.358 176.392 176.600 0.250 0.000 1.013 115 K CA -0.314 56.007 56.287 0.056 0.000 0.913 115 K CB 0.605 33.127 32.500 0.036 0.000 1.055 115 K HN 0.665 nan 8.250 nan 0.000 0.461 116 T N 3.295 118.055 114.554 0.344 0.000 2.822 116 T HA 0.005 4.355 4.350 -0.001 0.000 0.288 116 T C -0.547 174.341 174.700 0.312 0.000 0.991 116 T CA 0.558 62.900 62.100 0.403 0.000 1.176 116 T CB 0.123 69.137 68.868 0.243 0.000 0.951 116 T HN 0.523 nan 8.240 nan 0.000 0.526 117 T N 7.091 121.867 114.554 0.371 0.000 2.879 117 T HA 0.439 4.788 4.350 -0.001 0.000 0.290 117 T C -2.493 172.315 174.700 0.180 0.000 0.993 117 T CA -1.249 60.991 62.100 0.234 0.000 0.975 117 T CB 1.976 70.953 68.868 0.181 0.000 0.981 117 T HN 0.309 nan 8.240 nan 0.000 0.439 118 P HA 0.278 nan 4.420 nan 0.000 0.272 118 P C -2.729 174.547 177.300 -0.040 0.000 1.230 118 P CA -1.467 61.649 63.100 0.027 0.000 0.788 118 P CB -0.083 31.658 31.700 0.070 0.000 0.949 119 P HA 0.165 nan 4.420 nan 0.000 0.279 119 P C -0.639 176.594 177.300 -0.113 0.000 1.252 119 P CA -0.343 62.716 63.100 -0.069 0.000 0.811 119 P CB 0.735 32.322 31.700 -0.188 0.000 1.035 120 S N 0.623 116.236 115.700 -0.145 0.000 2.422 120 S HA 0.340 4.809 4.470 -0.001 0.000 0.308 120 S C 0.021 174.285 174.600 -0.560 0.000 1.097 120 S CA -0.571 57.428 58.200 -0.337 0.000 1.099 120 S CB 0.467 63.477 63.200 -0.316 0.000 0.976 120 S HN 0.179 nan 8.310 nan 0.000 0.471 121 V N 4.943 124.543 119.914 -0.524 0.000 2.394 121 V HA 0.440 4.560 4.120 -0.001 0.000 0.282 121 V C -0.988 174.827 176.094 -0.464 0.000 1.031 121 V CA -0.562 61.489 62.300 -0.415 0.000 0.881 121 V CB 0.344 32.029 31.823 -0.231 0.000 0.982 121 V HN 0.820 nan 8.190 nan 0.000 0.451 122 Y N 5.515 125.826 120.300 0.017 0.000 2.409 122 Y HA 0.516 5.066 4.550 -0.001 0.000 0.343 122 Y C -2.199 173.726 175.900 0.042 0.000 0.973 122 Y CA -2.790 55.329 58.100 0.031 0.000 1.064 122 Y CB 2.629 41.112 38.460 0.038 0.000 1.207 122 Y HN 0.433 nan 8.280 nan 0.000 0.452 123 P HA 0.191 nan 4.420 nan 0.000 0.279 123 P C -1.029 176.363 177.300 0.154 0.000 1.239 123 P CA -0.127 63.073 63.100 0.168 0.000 0.789 123 P CB 1.498 33.293 31.700 0.157 0.000 0.933 124 L N 2.605 123.911 121.223 0.139 0.000 2.301 124 L HA 0.606 4.945 4.340 -0.001 0.000 0.278 124 L C 0.402 177.292 176.870 0.033 0.000 1.022 124 L CA -0.583 54.313 54.840 0.093 0.000 0.854 124 L CB 1.184 43.303 42.059 0.100 0.000 1.226 124 L HN 0.397 nan 8.230 nan 0.000 0.429 125 A N 4.302 127.149 122.820 0.045 0.000 2.356 125 A HA 0.912 5.232 4.320 -0.001 0.000 0.323 125 A C -2.497 175.113 177.584 0.044 0.000 1.119 125 A CA -1.578 50.474 52.037 0.025 0.000 0.790 125 A CB 0.817 19.914 19.000 0.163 0.000 1.273 125 A HN 0.417 nan 8.150 nan 0.000 0.452 126 P HA 0.222 nan 4.420 nan 0.000 0.266 126 P C 0.828 178.178 177.300 0.082 0.000 1.193 126 P CA 0.626 63.762 63.100 0.060 0.000 0.770 126 P CB 0.431 32.186 31.700 0.091 0.000 0.836 134 S N -0.403 115.310 115.700 0.022 0.000 2.461 134 S HA 0.130 4.599 4.470 -0.001 0.000 0.228 134 S C 0.500 175.113 174.600 0.022 0.000 1.005 134 S CA 0.679 58.892 58.200 0.021 0.000 0.942 134 S CB 0.043 63.252 63.200 0.014 0.000 0.776 134 S HN 0.388 nan 8.310 nan 0.000 0.514 135 M N 1.454 121.063 119.600 0.015 0.000 2.602 135 M HA 0.652 5.131 4.480 -0.001 0.000 0.312 135 M C -0.957 175.344 176.300 0.001 0.000 1.181 135 M CA -1.033 54.269 55.300 0.002 0.000 0.910 135 M CB 1.689 34.281 32.600 -0.013 0.000 1.723 135 M HN 0.040 nan 8.290 nan 0.000 0.459 136 V N 1.343 121.243 119.914 -0.024 0.000 2.760 136 V HA 0.645 4.765 4.120 -0.001 0.000 0.309 136 V C -1.003 175.002 176.094 -0.149 0.000 1.077 136 V CA -0.150 62.120 62.300 -0.050 0.000 0.910 136 V CB 2.413 34.242 31.823 0.010 0.000 1.008 136 V HN 0.936 nan 8.190 nan 0.000 0.424 137 T N 8.148 122.607 114.554 -0.157 0.000 2.767 137 T HA 0.667 5.016 4.350 -0.001 0.000 0.284 137 T C -0.280 174.255 174.700 -0.276 0.000 0.973 137 T CA -0.096 61.877 62.100 -0.211 0.000 0.996 137 T CB 0.817 69.611 68.868 -0.124 0.000 0.927 137 T HN 0.555 nan 8.240 nan 0.000 0.456 138 L N 1.752 122.736 121.223 -0.397 0.000 2.260 138 L HA 0.998 5.338 4.340 -0.001 0.000 0.265 138 L C 0.710 177.423 176.870 -0.262 0.000 1.015 138 L CA -1.022 53.581 54.840 -0.396 0.000 0.826 138 L CB 1.870 43.561 42.059 -0.614 0.000 1.373 138 L HN 0.796 nan 8.230 nan 0.000 0.450 139 G N -1.200 107.590 108.800 -0.018 0.000 2.550 139 G HA2 0.527 4.486 3.960 -0.001 0.000 0.293 139 G HA3 0.527 4.486 3.960 -0.001 0.000 0.293 139 G C -2.341 172.815 174.900 0.427 0.000 1.402 139 G CA -0.335 44.922 45.100 0.262 0.000 0.784 139 G HN 0.580 nan 8.290 nan 0.000 0.482 140 c N -0.354 118.472 118.600 0.375 0.000 2.608 140 c HA 0.664 5.234 4.570 -0.001 0.000 0.325 140 c C -0.593 173.588 174.090 0.153 0.000 1.147 140 c CA -0.604 55.833 56.329 0.179 0.000 1.359 140 c CB 0.789 43.271 42.510 -0.046 0.000 1.912 140 c HN 0.825 nan 8.230 nan 0.000 0.466 141 L N 4.812 126.123 121.223 0.147 0.000 2.264 141 L HA 0.726 5.066 4.340 -0.001 0.000 0.289 141 L C -0.594 176.329 176.870 0.089 0.000 1.044 141 L CA 0.224 55.162 54.840 0.162 0.000 0.807 141 L CB 1.202 43.403 42.059 0.236 0.000 1.192 141 L HN 0.502 nan 8.230 nan 0.000 0.425 142 V N 5.928 125.899 119.914 0.095 0.000 2.293 142 V HA 0.443 4.562 4.120 -0.001 0.000 0.275 142 V C -0.025 176.181 176.094 0.187 0.000 1.021 142 V CA -0.672 61.657 62.300 0.048 0.000 0.815 142 V CB 0.794 32.612 31.823 -0.007 0.000 1.025 142 V HN 0.784 nan 8.190 nan 0.000 0.448 143 K N 3.148 123.622 120.400 0.123 0.000 2.259 143 K HA 0.663 4.982 4.320 -0.001 0.000 0.249 143 K C 0.755 177.448 176.600 0.155 0.000 0.942 143 K CA 0.116 56.505 56.287 0.169 0.000 0.816 143 K CB 1.748 34.358 32.500 0.183 0.000 1.155 143 K HN 0.878 nan 8.250 nan 0.000 0.428 144 G N 3.028 111.893 108.800 0.108 0.000 2.314 144 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.292 144 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.292 144 G C -0.727 174.230 174.900 0.095 0.000 1.059 144 G CA 1.049 46.184 45.100 0.059 0.000 0.982 144 G HN 0.654 nan 8.290 nan 0.000 0.505 145 Y N -2.187 118.142 120.300 0.048 0.000 2.567 145 Y HA 0.885 5.435 4.550 -0.001 0.000 0.333 145 Y C -0.427 175.616 175.900 0.238 0.000 1.106 145 Y CA -2.968 55.118 58.100 -0.023 0.000 1.157 145 Y CB 1.550 39.809 38.460 -0.334 0.000 1.277 145 Y HN 0.495 nan 8.280 nan 0.000 0.490 146 F N 3.282 123.366 119.950 0.223 0.000 2.654 146 F HA 0.623 5.150 4.527 -0.001 0.000 0.314 146 F C -3.097 172.974 175.800 0.453 0.000 1.116 146 F CA -2.021 56.179 58.000 0.333 0.000 1.017 146 F CB 2.318 41.444 39.000 0.209 0.000 1.285 146 F HN 0.463 nan 8.300 nan 0.000 0.448 147 P HA 0.263 nan 4.420 nan 0.000 0.321 147 P C -1.070 176.116 177.300 -0.190 0.000 1.304 147 P CA -0.247 62.257 63.100 -0.994 0.000 0.759 147 P CB 1.352 32.365 31.700 -1.145 0.000 1.385 148 E N 0.079 120.041 120.200 -0.397 0.000 2.349 148 E HA 0.323 4.673 4.350 -0.001 0.000 0.265 148 E C -1.724 174.798 176.600 -0.130 0.000 1.064 148 E CA -0.991 55.271 56.400 -0.230 0.000 0.886 148 E CB 0.354 29.803 29.700 -0.417 0.000 1.036 148 E HN 0.454 nan 8.360 nan 0.000 0.413 149 P HA 0.421 nan 4.420 nan 0.000 0.332 149 P C -1.146 176.149 177.300 -0.008 0.000 1.233 149 P CA -0.543 62.550 63.100 -0.013 0.000 0.836 149 P CB 1.345 33.021 31.700 -0.039 0.000 1.369 150 V N -3.624 116.231 119.914 -0.098 0.000 2.962 150 V HA 0.839 4.959 4.120 -0.001 0.000 0.313 150 V C -0.390 175.631 176.094 -0.122 0.000 1.099 150 V CA -0.709 61.483 62.300 -0.180 0.000 0.971 150 V CB 1.115 32.655 31.823 -0.473 0.000 1.028 150 V HN 0.788 nan 8.190 nan 0.000 0.430 151 T N 0.187 114.673 114.554 -0.113 0.000 2.823 151 T HA 0.824 5.174 4.350 -0.001 0.000 0.279 151 T C -0.635 173.995 174.700 -0.118 0.000 0.998 151 T CA -0.696 61.352 62.100 -0.087 0.000 0.994 151 T CB 1.490 70.318 68.868 -0.068 0.000 0.960 151 T HN 0.917 nan 8.240 nan 0.000 0.448 152 V N 3.402 123.252 119.914 -0.108 0.000 2.540 152 V HA 0.805 4.924 4.120 -0.001 0.000 0.302 152 V C 0.404 176.404 176.094 -0.158 0.000 1.035 152 V CA -0.663 61.532 62.300 -0.174 0.000 0.873 152 V CB 1.762 33.487 31.823 -0.163 0.000 0.992 152 V HN 1.313 nan 8.190 nan 0.000 0.428 153 T N -0.015 114.388 114.554 -0.251 0.000 2.887 153 T HA 0.745 5.095 4.350 -0.001 0.000 0.292 153 T C -1.559 172.946 174.700 -0.326 0.000 1.087 153 T CA -0.754 61.260 62.100 -0.144 0.000 1.009 153 T CB 1.954 70.785 68.868 -0.062 0.000 1.203 153 T HN 0.449 nan 8.240 nan 0.000 0.518 154 W N 0.658 121.940 121.300 -0.031 0.000 2.656 154 W HA 0.568 5.228 4.660 -0.001 0.000 0.327 154 W C -0.188 176.322 176.519 -0.015 0.000 1.041 154 W CA -0.377 56.951 57.345 -0.028 0.000 1.229 154 W CB 1.042 30.476 29.460 -0.043 0.000 1.397 154 W HN 0.826 nan 8.180 nan 0.000 0.479 155 N N 1.966 120.780 118.700 0.191 0.000 2.705 155 N HA -0.234 4.505 4.740 -0.001 0.000 0.255 155 N C 0.214 175.769 175.510 0.075 0.000 1.008 155 N CA 1.574 54.699 53.050 0.124 0.000 0.742 155 N CB -1.558 37.015 38.487 0.143 0.000 0.906 155 N HN 0.528 nan 8.380 nan 0.000 0.541 156 S N -2.543 113.176 115.700 0.033 0.000 3.477 156 S HA -0.172 4.298 4.470 -0.001 0.000 0.357 156 S C 1.488 176.104 174.600 0.027 0.000 1.083 156 S CA 1.893 60.101 58.200 0.012 0.000 1.042 156 S CB -1.552 61.655 63.200 0.012 0.000 0.911 156 S HN 1.616 nan 8.310 nan 0.000 0.490 157 G N -0.761 108.070 108.800 0.051 0.000 2.217 157 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.246 157 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.246 157 G C 0.892 175.828 174.900 0.060 0.000 0.990 157 G CA 0.638 45.772 45.100 0.056 0.000 0.627 157 G HN 0.848 nan 8.290 nan 0.000 0.522 158 S N -0.700 115.037 115.700 0.062 0.000 2.419 158 S HA 0.090 4.560 4.470 -0.001 0.000 0.233 158 S C 0.853 175.487 174.600 0.057 0.000 1.016 158 S CA 1.103 59.335 58.200 0.053 0.000 0.974 158 S CB 0.039 63.271 63.200 0.053 0.000 0.786 158 S HN 0.470 nan 8.310 nan 0.000 0.492 159 L N 2.243 123.518 121.223 0.086 0.000 2.297 159 L HA 0.356 4.695 4.340 -0.001 0.000 0.277 159 L C 0.837 177.749 176.870 0.071 0.000 1.040 159 L CA -0.123 54.758 54.840 0.068 0.000 0.867 159 L CB 0.659 42.775 42.059 0.095 0.000 1.244 159 L HN 0.107 nan 8.230 nan 0.000 0.433 160 S N 0.018 115.737 115.700 0.032 0.000 2.575 160 S HA 0.203 4.672 4.470 -0.001 0.000 0.230 160 S C 0.898 175.495 174.600 -0.005 0.000 1.062 160 S CA -0.026 58.192 58.200 0.031 0.000 0.913 160 S CB 0.093 63.312 63.200 0.031 0.000 0.837 160 S HN 0.472 nan 8.310 nan 0.000 0.487 161 S N 0.813 116.500 115.700 -0.022 0.000 2.601 161 S HA 0.508 4.978 4.470 -0.001 0.000 0.271 161 S C 1.118 175.673 174.600 -0.076 0.000 1.305 161 S CA 0.517 58.696 58.200 -0.035 0.000 1.022 161 S CB 0.233 63.417 63.200 -0.026 0.000 0.940 161 S HN 1.542 nan 8.310 nan 0.000 0.525 162 G N 1.670 110.428 108.800 -0.070 0.000 2.221 162 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.265 162 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.265 162 G C -0.232 174.552 174.900 -0.193 0.000 1.041 162 G CA 0.274 45.310 45.100 -0.106 0.000 0.807 162 G HN 0.940 nan 8.290 nan 0.000 0.502 163 V N 2.185 122.009 119.914 -0.150 0.000 2.735 163 V HA 0.861 4.980 4.120 -0.001 0.000 0.310 163 V C 0.061 176.093 176.094 -0.104 0.000 1.061 163 V CA -0.428 61.746 62.300 -0.209 0.000 0.913 163 V CB 2.072 33.832 31.823 -0.105 0.000 1.005 163 V HN 0.727 nan 8.190 nan 0.000 0.428 164 H N 0.425 119.421 119.070 -0.123 0.000 3.086 164 H HA 0.495 5.051 4.556 -0.001 0.000 0.353 164 H C -1.585 173.586 175.328 -0.262 0.000 1.134 164 H CA -0.643 55.288 56.048 -0.196 0.000 1.248 164 H CB 1.920 31.510 29.762 -0.287 0.000 1.878 164 H HN 0.443 nan 8.280 nan 0.000 0.527 165 T N 3.929 118.450 114.554 -0.055 0.000 2.779 165 T HA 0.332 4.682 4.350 -0.001 0.000 0.280 165 T C -0.098 174.562 174.700 -0.067 0.000 0.987 165 T CA -0.476 61.608 62.100 -0.026 0.000 0.966 165 T CB 0.312 69.217 68.868 0.062 0.000 0.933 165 T HN 0.271 nan 8.240 nan 0.000 0.442 166 F N 3.545 123.603 119.950 0.180 0.000 2.418 166 F HA 0.356 4.883 4.527 -0.001 0.000 0.341 166 F C -1.676 174.196 175.800 0.120 0.000 1.120 166 F CA -2.207 55.878 58.000 0.141 0.000 1.232 166 F CB -0.134 38.949 39.000 0.138 0.000 1.175 166 F HN 0.328 nan 8.300 nan 0.000 0.569 167 P HA 0.162 nan 4.420 nan 0.000 0.268 167 P C -0.917 176.521 177.300 0.229 0.000 1.205 167 P CA -0.239 62.986 63.100 0.208 0.000 0.771 167 P CB 0.541 32.342 31.700 0.169 0.000 0.858 168 A N 2.639 125.592 122.820 0.222 0.000 2.386 168 A HA 0.476 4.796 4.320 -0.001 0.000 0.248 168 A C 0.116 177.848 177.584 0.247 0.000 1.082 168 A CA -0.240 51.953 52.037 0.259 0.000 0.789 168 A CB -0.046 19.138 19.000 0.307 0.000 1.025 168 A HN 0.454 nan 8.150 nan 0.000 0.490 169 V N 0.251 120.285 119.914 0.201 0.000 2.667 169 V HA 0.718 4.838 4.120 -0.001 0.000 0.308 169 V C -0.390 175.740 176.094 0.059 0.000 1.048 169 V CA -1.020 61.358 62.300 0.131 0.000 0.928 169 V CB 1.362 33.226 31.823 0.069 0.000 1.004 169 V HN 0.876 nan 8.190 nan 0.000 0.444 170 L N 3.303 124.495 121.223 -0.052 0.000 2.255 170 L HA 0.551 4.891 4.340 -0.001 0.000 0.289 170 L C -0.094 176.657 176.870 -0.199 0.000 1.046 170 L CA 0.240 54.892 54.840 -0.314 0.000 0.816 170 L CB 0.914 42.730 42.059 -0.405 0.000 1.197 170 L HN 0.996 nan 8.230 nan 0.000 0.427 171 Q N 3.692 123.373 119.800 -0.197 0.000 2.454 171 Q HA 0.414 4.753 4.340 -0.001 0.000 0.255 171 Q C -0.580 175.341 176.000 -0.132 0.000 1.034 171 Q CA -0.316 55.413 55.803 -0.122 0.000 0.736 171 Q CB 0.817 29.512 28.738 -0.071 0.000 1.210 171 Q HN 0.815 nan 8.270 nan 0.000 0.500 172 S N 4.502 120.127 115.700 -0.126 0.000 3.766 172 S HA -0.141 4.328 4.470 -0.001 0.000 0.416 172 S C -0.236 174.269 174.600 -0.158 0.000 0.902 172 S CA 0.864 58.994 58.200 -0.117 0.000 1.283 172 S CB -1.101 62.050 63.200 -0.083 0.000 0.891 172 S HN 1.071 nan 8.310 nan 0.000 0.556 173 D N -1.751 118.526 120.400 -0.205 0.000 2.880 173 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 173 D C 0.052 176.185 176.300 -0.278 0.000 1.059 173 D CA 2.014 55.852 54.000 -0.269 0.000 1.019 173 D CB -0.837 39.800 40.800 -0.272 0.000 1.112 173 D HN 0.678 nan 8.370 nan 0.000 0.424 174 L N -0.301 120.774 121.223 -0.248 0.000 2.342 174 L HA 0.515 4.855 4.340 -0.001 0.000 0.271 174 L C -0.172 176.493 176.870 -0.342 0.000 1.008 174 L CA -1.049 53.679 54.840 -0.185 0.000 0.818 174 L CB 1.358 43.364 42.059 -0.089 0.000 1.296 174 L HN -0.196 nan 8.230 nan 0.000 0.427 175 Y N 0.002 120.094 120.300 -0.347 0.000 2.387 175 Y HA 0.544 5.094 4.550 -0.001 0.000 0.330 175 Y C 0.318 175.894 175.900 -0.541 0.000 1.133 175 Y CA -0.393 57.390 58.100 -0.529 0.000 1.152 175 Y CB 2.151 40.108 38.460 -0.839 0.000 1.215 175 Y HN 0.396 nan 8.280 nan 0.000 0.466 176 T N 4.772 119.321 114.554 -0.009 0.000 2.912 176 T HA 0.689 5.039 4.350 -0.001 0.000 0.299 176 T C -1.383 173.458 174.700 0.234 0.000 1.052 176 T CA -0.766 61.421 62.100 0.144 0.000 0.996 176 T CB 1.324 70.250 68.868 0.096 0.000 1.070 176 T HN 0.647 nan 8.240 nan 0.000 0.465 177 L N 0.879 122.275 121.223 0.289 0.000 2.720 177 L HA 0.937 5.277 4.340 -0.001 0.000 0.261 177 L C -1.539 175.473 176.870 0.236 0.000 1.046 177 L CA -0.782 54.219 54.840 0.268 0.000 0.886 177 L CB 2.078 44.322 42.059 0.309 0.000 1.493 177 L HN 0.798 nan 8.230 nan 0.000 0.407 178 S N 0.482 116.353 115.700 0.286 0.000 2.588 178 S HA 0.738 5.207 4.470 -0.001 0.000 0.275 178 S C -0.988 173.860 174.600 0.412 0.000 1.130 178 S CA -0.594 57.783 58.200 0.295 0.000 0.855 178 S CB 1.746 65.091 63.200 0.241 0.000 1.116 178 S HN 0.837 nan 8.310 nan 0.000 0.472 179 S N 0.641 116.549 115.700 0.346 0.000 2.521 179 S HA 0.750 5.220 4.470 -0.001 0.000 0.295 179 S C -0.843 173.972 174.600 0.358 0.000 1.098 179 S CA -0.464 57.944 58.200 0.347 0.000 0.999 179 S CB 1.503 64.912 63.200 0.348 0.000 1.034 179 S HN 1.036 nan 8.310 nan 0.000 0.483 180 S N 3.193 118.933 115.700 0.066 0.000 2.472 180 S HA 0.783 5.253 4.470 -0.001 0.000 0.303 180 S C -1.134 173.156 174.600 -0.516 0.000 1.099 180 S CA -0.537 57.545 58.200 -0.196 0.000 1.077 180 S CB 1.343 64.377 63.200 -0.277 0.000 1.031 180 S HN 0.908 nan 8.310 nan 0.000 0.487 181 V N 4.350 123.851 119.914 -0.687 0.000 2.686 181 V HA 0.694 4.813 4.120 -0.001 0.000 0.306 181 V C -0.904 174.846 176.094 -0.573 0.000 1.065 181 V CA -0.169 61.624 62.300 -0.846 0.000 0.894 181 V CB 2.244 33.104 31.823 -1.605 0.000 1.004 181 V HN 0.990 nan 8.190 nan 0.000 0.424 182 T N 6.514 120.831 114.554 -0.396 0.000 2.770 182 T HA 0.668 5.018 4.350 -0.001 0.000 0.283 182 T C -0.479 174.096 174.700 -0.209 0.000 0.988 182 T CA -0.219 61.724 62.100 -0.262 0.000 0.957 182 T CB 1.188 69.957 68.868 -0.165 0.000 0.930 182 T HN 1.141 nan 8.240 nan 0.000 0.443 183 V N 2.003 121.809 119.914 -0.180 0.000 3.102 183 V HA 0.823 4.943 4.120 -0.001 0.000 0.312 183 V C -3.120 172.955 176.094 -0.033 0.000 1.135 183 V CA -3.417 58.823 62.300 -0.101 0.000 1.022 183 V CB 1.841 33.610 31.823 -0.091 0.000 1.056 183 V HN 0.438 nan 8.190 nan 0.000 0.436 184 P HA 0.257 nan 4.420 nan 0.000 0.268 184 P C 0.647 177.990 177.300 0.072 0.000 1.205 184 P CA 0.264 63.380 63.100 0.027 0.000 0.771 184 P CB 0.889 32.604 31.700 0.025 0.000 0.858 185 S N 0.894 116.640 115.700 0.076 0.000 2.507 185 S HA -0.105 4.365 4.470 -0.001 0.000 0.235 185 S C 1.628 176.285 174.600 0.095 0.000 0.988 185 S CA 1.400 59.672 58.200 0.119 0.000 0.944 185 S CB -0.647 62.608 63.200 0.092 0.000 0.762 185 S HN 0.633 nan 8.310 nan 0.000 0.526 186 S N 0.033 115.771 115.700 0.064 0.000 2.562 186 S HA 0.061 4.531 4.470 -0.001 0.000 0.221 186 S C 1.416 176.045 174.600 0.049 0.000 0.975 186 S CA 0.489 58.714 58.200 0.042 0.000 0.918 186 S CB -0.193 63.024 63.200 0.028 0.000 0.772 186 S HN 0.356 nan 8.310 nan 0.000 0.531 187 T N 0.001 114.606 114.554 0.085 0.000 3.021 187 T HA 0.202 4.551 4.350 -0.001 0.000 0.245 187 T C -0.247 174.551 174.700 0.164 0.000 1.028 187 T CA 0.151 62.312 62.100 0.102 0.000 1.139 187 T CB -0.024 68.903 68.868 0.099 0.000 0.884 187 T HN 0.645 nan 8.240 nan 0.000 0.457 188 W N 3.485 124.780 121.300 -0.007 0.000 2.666 188 W HA 0.449 5.108 4.660 -0.001 0.000 0.334 188 W C -2.309 174.211 176.519 0.001 0.000 1.051 188 W CA -2.312 55.033 57.345 -0.001 0.000 1.224 188 W CB 1.645 31.100 29.460 -0.008 0.000 1.405 188 W HN -0.180 nan 8.180 nan 0.000 0.513 189 P HA 0.017 nan 4.420 nan 0.000 0.253 189 P C 0.821 177.846 177.300 -0.459 0.000 1.260 189 P CA 0.564 62.908 63.100 -1.261 0.000 0.800 189 P CB 0.628 31.445 31.700 -1.472 0.000 1.162 190 S N 0.368 115.932 115.700 -0.227 0.000 2.359 190 S HA -0.117 4.353 4.470 -0.001 0.000 0.224 190 S C 0.878 175.445 174.600 -0.056 0.000 1.035 190 S CA 1.220 59.353 58.200 -0.111 0.000 1.018 190 S CB -0.293 62.875 63.200 -0.053 0.000 0.876 190 S HN 0.422 nan 8.310 nan 0.000 0.448 191 E N 1.349 121.549 120.200 0.001 0.000 2.191 191 E HA 0.302 4.652 4.350 -0.001 0.000 0.278 191 E C -0.250 176.424 176.600 0.122 0.000 0.972 191 E CA -0.439 55.994 56.400 0.056 0.000 0.804 191 E CB 1.323 31.070 29.700 0.077 0.000 1.110 191 E HN 0.317 nan 8.360 nan 0.000 0.394 192 T N -0.982 113.644 114.554 0.120 0.000 2.930 192 T HA 0.226 4.576 4.350 -0.001 0.000 0.306 192 T C 0.068 174.923 174.700 0.258 0.000 1.045 192 T CA -0.668 61.544 62.100 0.188 0.000 1.134 192 T CB 0.526 69.471 68.868 0.128 0.000 0.961 192 T HN 0.100 nan 8.240 nan 0.000 0.545 193 V N 3.802 123.932 119.914 0.361 0.000 2.444 193 V HA 0.547 4.666 4.120 -0.001 0.000 0.294 193 V C 0.045 176.329 176.094 0.316 0.000 1.022 193 V CA -0.678 61.807 62.300 0.309 0.000 0.850 193 V CB 1.881 33.821 31.823 0.194 0.000 0.992 193 V HN 1.198 nan 8.190 nan 0.000 0.426 194 T N 3.462 118.190 114.554 0.289 0.000 2.886 194 T HA 0.431 4.780 4.350 -0.001 0.000 0.292 194 T C -0.291 174.404 174.700 -0.009 0.000 1.012 194 T CA -0.487 61.706 62.100 0.156 0.000 0.982 194 T CB 1.428 70.340 68.868 0.073 0.000 1.018 194 T HN 0.930 nan 8.240 nan 0.000 0.451 195 c N 2.533 120.913 118.600 -0.368 0.000 2.358 195 c HA 0.798 5.368 4.570 -0.001 0.000 0.342 195 c C -0.222 173.577 174.090 -0.485 0.000 1.234 195 c CA -1.113 54.657 56.329 -0.933 0.000 1.969 195 c CB -0.736 40.839 42.510 -1.559 0.000 2.346 195 c HN 0.900 nan 8.230 nan 0.000 0.525 196 N N 1.522 119.958 118.700 -0.441 0.000 2.417 196 N HA 0.620 5.360 4.740 -0.001 0.000 0.274 196 N C -1.174 174.178 175.510 -0.264 0.000 0.987 196 N CA -0.524 52.370 53.050 -0.260 0.000 0.912 196 N CB 1.883 40.269 38.487 -0.169 0.000 1.177 196 N HN 0.644 nan 8.380 nan 0.000 0.490 197 V N 0.944 120.729 119.914 -0.216 0.000 2.448 197 V HA 0.838 4.957 4.120 -0.001 0.000 0.295 197 V C -0.279 175.728 176.094 -0.145 0.000 1.025 197 V CA -0.815 61.364 62.300 -0.200 0.000 0.859 197 V CB 1.279 32.971 31.823 -0.218 0.000 0.988 197 V HN 0.814 nan 8.190 nan 0.000 0.431 198 A N 3.023 125.766 122.820 -0.127 0.000 2.355 198 A HA 0.713 5.032 4.320 -0.001 0.000 0.317 198 A C -0.682 176.871 177.584 -0.052 0.000 1.094 198 A CA -0.503 51.486 52.037 -0.081 0.000 0.764 198 A CB 0.928 19.883 19.000 -0.075 0.000 1.230 198 A HN 0.991 nan 8.150 nan 0.000 0.448 199 H N 4.236 123.218 119.070 -0.147 0.000 2.675 199 H HA 0.279 4.834 4.556 -0.001 0.000 0.258 199 H C -2.302 172.972 175.328 -0.090 0.000 1.271 199 H CA -1.867 54.090 56.048 -0.151 0.000 1.462 199 H CB 1.540 31.212 29.762 -0.150 0.000 1.467 199 H HN 0.375 nan 8.280 nan 0.000 0.501 200 P HA -0.191 nan 4.420 nan 0.000 0.216 200 P C 1.455 178.584 177.300 -0.285 0.000 1.154 200 P CA 1.990 64.965 63.100 -0.209 0.000 0.865 200 P CB 0.208 31.812 31.700 -0.160 0.000 0.789 201 A N -0.169 122.345 122.820 -0.510 0.000 1.948 201 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 201 A C 2.106 179.540 177.584 -0.250 0.000 1.177 201 A CA 2.431 54.222 52.037 -0.410 0.000 0.636 201 A CB -1.360 17.334 19.000 -0.511 0.000 0.815 201 A HN 0.380 nan 8.150 nan 0.000 0.449 202 S N -2.334 113.217 115.700 -0.249 0.000 2.593 202 S HA 0.324 4.793 4.470 -0.001 0.000 0.236 202 S C 0.420 175.019 174.600 -0.003 0.000 0.991 202 S CA 0.665 58.867 58.200 0.003 0.000 0.963 202 S CB -0.290 63.035 63.200 0.208 0.000 0.865 202 S HN 0.756 nan 8.310 nan 0.000 0.488 203 S N 1.257 116.921 115.700 -0.060 0.000 3.628 203 S HA -0.123 4.347 4.470 -0.001 0.000 0.373 203 S C -0.014 174.582 174.600 -0.008 0.000 0.968 203 S CA 0.947 59.125 58.200 -0.038 0.000 1.215 203 S CB -2.167 61.017 63.200 -0.026 0.000 0.912 203 S HN 0.795 nan 8.310 nan 0.000 0.495 204 T N 1.974 116.534 114.554 0.009 0.000 2.856 204 T HA 0.615 4.964 4.350 -0.001 0.000 0.283 204 T C -0.174 174.521 174.700 -0.008 0.000 1.008 204 T CA -0.773 61.339 62.100 0.019 0.000 0.997 204 T CB 1.788 70.693 68.868 0.062 0.000 0.992 204 T HN 0.225 nan 8.240 nan 0.000 0.454 205 K N 1.819 122.204 120.400 -0.025 0.000 2.507 205 K HA 0.684 5.003 4.320 -0.001 0.000 0.251 205 K C -1.574 174.994 176.600 -0.054 0.000 0.943 205 K CA -0.726 55.533 56.287 -0.046 0.000 0.794 205 K CB 2.481 34.955 32.500 -0.043 0.000 1.188 205 K HN 0.294 nan 8.250 nan 0.000 0.428 206 V N 2.228 122.094 119.914 -0.080 0.000 2.709 206 V HA 0.351 4.471 4.120 -0.001 0.000 0.308 206 V C -1.085 174.947 176.094 -0.103 0.000 1.062 206 V CA -0.907 61.342 62.300 -0.085 0.000 0.901 206 V CB 2.242 34.004 31.823 -0.102 0.000 1.003 206 V HN 0.695 nan 8.190 nan 0.000 0.425 207 D N 3.390 123.742 120.400 -0.081 0.000 2.362 207 D HA 0.570 5.210 4.640 -0.001 0.000 0.247 207 D C -0.574 175.688 176.300 -0.064 0.000 1.050 207 D CA -0.534 53.416 54.000 -0.083 0.000 0.839 207 D CB 2.037 42.807 40.800 -0.050 0.000 1.283 207 D HN 0.205 nan 8.370 nan 0.000 0.477 208 K N 1.736 122.091 120.400 -0.076 0.000 2.579 208 K HA 0.240 4.560 4.320 -0.001 0.000 0.250 208 K C -0.315 176.299 176.600 0.024 0.000 0.952 208 K CA -0.598 55.675 56.287 -0.024 0.000 0.857 208 K CB 2.460 34.939 32.500 -0.035 0.000 1.123 208 K HN 0.286 nan 8.250 nan 0.000 0.433 209 K N 3.560 124.002 120.400 0.071 0.000 2.270 209 K HA 0.229 4.549 4.320 -0.001 0.000 0.276 209 K C -0.082 176.631 176.600 0.187 0.000 1.023 209 K CA -0.502 55.865 56.287 0.132 0.000 0.955 209 K CB 0.598 33.172 32.500 0.122 0.000 0.975 209 K HN 0.375 nan 8.250 nan 0.000 0.471 210 I N 5.477 126.210 120.570 0.272 0.000 2.291 210 I HA 0.115 4.284 4.170 -0.001 0.000 0.292 210 I C -0.180 176.237 176.117 0.500 0.000 1.064 210 I CA -0.465 61.022 61.300 0.312 0.000 1.269 210 I CB 0.648 38.760 38.000 0.186 0.000 1.418 210 I HN 0.255 nan 8.210 nan 0.000 0.485 211 V N 9.105 129.240 119.914 0.367 0.000 2.427 211 V HA 0.362 4.482 4.120 -0.001 0.000 0.286 211 V C -1.775 174.528 176.094 0.348 0.000 1.034 211 V CA -1.516 60.969 62.300 0.309 0.000 0.893 211 V CB 1.570 33.490 31.823 0.162 0.000 0.982 211 V HN 0.598 nan 8.190 nan 0.000 0.452 212 P HA 0.148 nan 4.420 nan 0.000 0.266 212 P C -0.034 177.348 177.300 0.137 0.000 1.195 212 P CA -0.374 62.858 63.100 0.219 0.000 0.768 212 P CB 0.664 32.281 31.700 -0.139 0.000 0.838 213 R N 0.000 120.589 120.500 0.148 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 213 R CA 0.000 56.155 56.100 0.092 0.000 0.921 213 R CB 0.000 30.351 30.300 0.085 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535