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 3lb9_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATFTQYWSVR QSKRPTGSNA TITFTNHVNA WKSHGMNLGS NWAYQVMATE DATA SEQUENCE GYQSSGSSNV TVWGASTDYW QNWTDGGGIV NAVNGSGGNY SVNWSNTGNF DATA SEQUENCE VVGKGWTTGS PFRTINYNAG VWAPNGNGYL TLYGWTRSPL IEYYVVDSWG DATA SEQUENCE TYRPTGTYKG TVKSDGGTYD IYTTTRYNAP SI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.076 0.000 1.274 2 A CA 0.000 52.085 52.037 0.081 0.000 0.836 2 A CB 0.000 19.042 19.000 0.070 0.000 0.831 3 T N 0.700 115.257 114.554 0.005 0.000 2.797 3 T HA 0.737 5.074 4.350 -0.023 0.000 0.279 3 T C -0.906 173.757 174.700 -0.062 0.000 0.991 3 T CA 0.001 61.987 62.100 -0.191 0.000 0.979 3 T CB -0.206 68.473 68.868 -0.314 0.000 0.943 3 T HN 1.342 nan 8.240 nan 0.000 0.444 4 F N 0.747 120.601 119.950 -0.159 0.000 2.726 4 F HA 0.857 5.369 4.527 -0.024 0.000 0.324 4 F C -0.505 175.188 175.800 -0.178 0.000 1.140 4 F CA -1.114 56.810 58.000 -0.126 0.000 0.964 4 F CB 0.992 39.994 39.000 0.005 0.000 1.399 4 F HN 0.297 nan 8.300 nan 0.000 0.491 5 T N 0.285 114.866 114.554 0.045 0.000 2.908 5 T HA 0.492 4.829 4.350 -0.023 0.000 0.290 5 T C -1.284 173.341 174.700 -0.125 0.000 1.034 5 T CA -0.787 61.266 62.100 -0.079 0.000 1.010 5 T CB 1.798 70.608 68.868 -0.097 0.000 1.068 5 T HN 0.583 nan 8.240 nan 0.000 0.481 6 Q N 1.439 121.211 119.800 -0.046 0.000 2.325 6 Q HA 0.425 4.751 4.340 -0.023 0.000 0.270 6 Q C -1.378 174.601 176.000 -0.035 0.000 1.020 6 Q CA -0.888 54.847 55.803 -0.112 0.000 0.785 6 Q CB 1.527 30.389 28.738 0.206 0.000 1.259 6 Q HN 0.528 nan 8.270 nan 0.000 0.452 7 Y N 0.886 120.915 120.300 -0.450 0.000 2.310 7 Y HA 0.378 4.915 4.550 -0.023 0.000 0.326 7 Y C -0.605 174.892 175.900 -0.672 0.000 1.151 7 Y CA -1.545 56.151 58.100 -0.673 0.000 1.195 7 Y CB 0.671 38.352 38.460 -1.298 0.000 1.210 7 Y HN 0.526 nan 8.280 nan 0.000 0.483 8 W N 0.578 121.782 121.300 -0.160 0.000 2.715 8 W HA 0.559 5.204 4.660 -0.025 0.000 0.331 8 W C -0.584 176.103 176.519 0.281 0.000 1.031 8 W CA -0.585 56.839 57.345 0.130 0.000 1.237 8 W CB 1.889 31.444 29.460 0.159 0.000 1.378 8 W HN 0.224 nan 8.180 nan 0.000 0.454 9 S N 2.512 118.619 115.700 0.679 0.000 2.528 9 S HA 0.516 4.973 4.470 -0.023 0.000 0.303 9 S C -0.715 174.241 174.600 0.594 0.000 1.123 9 S CA -0.549 58.010 58.200 0.598 0.000 1.138 9 S CB 0.319 63.753 63.200 0.391 0.000 0.984 9 S HN 0.208 nan 8.310 nan 0.000 0.474 10 V N 4.602 124.877 119.914 0.602 0.000 2.357 10 V HA 0.404 4.510 4.120 -0.023 0.000 0.284 10 V C 0.721 177.078 176.094 0.439 0.000 1.018 10 V CA -0.972 61.638 62.300 0.516 0.000 0.841 10 V CB 1.117 33.129 31.823 0.315 0.000 0.991 10 V HN 0.688 nan 8.190 nan 0.000 0.437 11 R N 2.681 123.412 120.500 0.386 0.000 2.619 11 R HA -0.016 4.310 4.340 -0.023 0.000 0.268 11 R C 1.172 177.593 176.300 0.201 0.000 0.990 11 R CA 0.324 56.430 56.100 0.011 0.000 1.092 11 R CB 0.525 30.863 30.300 0.063 0.000 0.935 11 R HN 0.742 nan 8.270 nan 0.000 0.415 12 Q N 0.403 120.262 119.800 0.098 0.000 2.297 12 Q HA -0.050 4.276 4.340 -0.023 0.000 0.204 12 Q C 0.259 176.420 176.000 0.269 0.000 0.962 12 Q CA 0.935 56.829 55.803 0.152 0.000 0.879 12 Q CB 0.320 29.109 28.738 0.085 0.000 0.947 12 Q HN 0.590 nan 8.270 nan 0.000 0.462 13 S N -0.548 115.318 115.700 0.277 0.000 2.540 13 S HA 0.354 4.810 4.470 -0.023 0.000 0.275 13 S C -0.910 173.739 174.600 0.081 0.000 1.123 13 S CA -1.138 57.208 58.200 0.244 0.000 0.907 13 S CB 1.915 65.179 63.200 0.106 0.000 1.081 13 S HN -0.031 nan 8.310 nan 0.000 0.476 14 K N 2.063 122.313 120.400 -0.249 0.000 2.473 14 K HA -0.006 4.300 4.320 -0.023 0.000 0.277 14 K C 0.448 176.949 176.600 -0.165 0.000 1.052 14 K CA 0.226 56.209 56.287 -0.507 0.000 1.114 14 K CB 0.284 32.440 32.500 -0.573 0.000 0.869 14 K HN 0.480 nan 8.250 nan 0.000 0.481 15 R N 3.945 124.391 120.500 -0.090 0.000 2.543 15 R HA 0.104 4.430 4.340 -0.023 0.000 0.277 15 R C -2.227 174.074 176.300 0.002 0.000 1.074 15 R CA -1.556 54.545 56.100 0.001 0.000 1.076 15 R CB 0.389 30.738 30.300 0.081 0.000 0.993 15 R HN 0.302 nan 8.270 nan 0.000 0.459 16 P HA 0.013 nan 4.420 nan 0.000 0.267 16 P C -0.562 176.765 177.300 0.046 0.000 1.209 16 P CA 0.112 63.231 63.100 0.033 0.000 0.763 16 P CB 0.879 32.597 31.700 0.029 0.000 0.816 17 T N -0.749 113.846 114.554 0.069 0.000 2.923 17 T HA 0.587 4.923 4.350 -0.023 0.000 0.281 17 T C 1.038 175.786 174.700 0.081 0.000 0.995 17 T CA 0.047 62.202 62.100 0.092 0.000 0.985 17 T CB 1.388 70.343 68.868 0.145 0.000 1.114 17 T HN 0.634 nan 8.240 nan 0.000 0.548 18 G N 0.221 109.072 108.800 0.084 0.000 2.234 18 G HA2 -0.170 3.776 3.960 -0.023 0.000 0.235 18 G HA3 -0.170 3.776 3.960 -0.023 0.000 0.235 18 G C 0.200 175.111 174.900 0.019 0.000 0.997 18 G CA 0.195 45.331 45.100 0.060 0.000 0.623 18 G HN 1.101 nan 8.290 nan 0.000 0.514 19 S N 0.349 116.050 115.700 0.001 0.000 2.677 19 S HA 0.590 5.046 4.470 -0.023 0.000 0.304 19 S C -0.126 174.445 174.600 -0.048 0.000 1.108 19 S CA -0.833 57.352 58.200 -0.026 0.000 0.944 19 S CB 1.130 64.323 63.200 -0.012 0.000 1.127 19 S HN 0.397 nan 8.310 nan 0.000 0.511 20 N N 1.464 120.138 118.700 -0.042 0.000 2.411 20 N HA 0.292 5.018 4.740 -0.023 0.000 0.261 20 N C -0.526 175.027 175.510 0.072 0.000 1.248 20 N CA 0.341 53.434 53.050 0.072 0.000 0.885 20 N CB 0.566 39.091 38.487 0.064 0.000 1.062 20 N HN 0.649 nan 8.380 nan 0.000 0.471 21 A N 2.237 125.024 122.820 -0.055 0.000 2.435 21 A HA 0.666 4.972 4.320 -0.023 0.000 0.304 21 A C -0.371 177.135 177.584 -0.129 0.000 1.064 21 A CA -0.591 51.318 52.037 -0.214 0.000 0.727 21 A CB 1.625 20.287 19.000 -0.563 0.000 1.284 21 A HN 0.459 nan 8.150 nan 0.000 0.415 22 T N 1.780 116.356 114.554 0.035 0.000 2.861 22 T HA 0.584 4.921 4.350 -0.023 0.000 0.287 22 T C -0.655 174.145 174.700 0.166 0.000 1.003 22 T CA -0.086 62.053 62.100 0.066 0.000 0.977 22 T CB 0.884 69.775 68.868 0.039 0.000 0.996 22 T HN 0.443 nan 8.240 nan 0.000 0.448 23 I N 2.809 123.480 120.570 0.168 0.000 2.464 23 I HA 0.195 4.352 4.170 -0.023 0.000 0.277 23 I C 0.284 176.486 176.117 0.143 0.000 1.040 23 I CA -0.611 60.802 61.300 0.189 0.000 1.153 23 I CB 1.297 39.404 38.000 0.178 0.000 1.274 23 I HN 0.560 nan 8.210 nan 0.000 0.469 24 T N 6.206 120.833 114.554 0.121 0.000 3.162 24 T HA -0.023 4.313 4.350 -0.023 0.000 0.264 24 T C 1.007 175.765 174.700 0.098 0.000 0.959 24 T CA 0.020 62.158 62.100 0.063 0.000 1.118 24 T CB -0.411 68.456 68.868 -0.001 0.000 0.979 24 T HN 0.401 nan 8.240 nan 0.000 0.679 25 F N 3.117 123.033 119.950 -0.057 0.000 2.269 25 F HA -0.131 4.382 4.527 -0.022 0.000 0.301 25 F C 2.497 178.175 175.800 -0.203 0.000 1.082 25 F CA 1.557 59.486 58.000 -0.118 0.000 1.360 25 F CB -0.537 38.351 39.000 -0.186 0.000 1.041 25 F HN 0.516 nan 8.300 nan 0.000 0.512 26 T N -0.795 113.585 114.554 -0.290 0.000 2.788 26 T HA -0.231 4.106 4.350 -0.023 0.000 0.268 26 T C 1.816 176.276 174.700 -0.401 0.000 1.044 26 T CA 2.194 64.070 62.100 -0.374 0.000 1.139 26 T CB -0.746 68.034 68.868 -0.147 0.000 0.867 26 T HN 0.550 nan 8.240 nan 0.000 0.454 27 N N -0.266 118.227 118.700 -0.346 0.000 2.188 27 N HA -0.108 4.619 4.740 -0.023 0.000 0.184 27 N C 1.982 177.147 175.510 -0.574 0.000 1.018 27 N CA 1.221 54.035 53.050 -0.393 0.000 0.858 27 N CB -0.180 38.087 38.487 -0.366 0.000 0.989 27 N HN 0.534 nan 8.380 nan 0.000 0.426 28 H N 0.322 118.995 119.070 -0.663 0.000 2.357 28 H HA -0.015 4.528 4.556 -0.022 0.000 0.301 28 H C 2.325 176.813 175.328 -1.400 0.000 1.082 28 H CA 0.889 56.313 56.048 -1.041 0.000 1.342 28 H CB -0.191 28.901 29.762 -1.117 0.000 1.389 28 H HN 0.052 nan 8.280 nan 0.000 0.511 29 V N 2.096 121.318 119.914 -1.153 0.000 2.287 29 V HA -0.281 3.826 4.120 -0.023 0.000 0.248 29 V C 2.188 178.042 176.094 -0.400 0.000 1.053 29 V CA 1.804 63.617 62.300 -0.811 0.000 1.027 29 V CB -0.397 30.955 31.823 -0.784 0.000 0.646 29 V HN 0.451 nan 8.190 nan 0.000 0.447 30 N N 0.608 119.088 118.700 -0.365 0.000 2.025 30 N HA -0.161 4.566 4.740 -0.023 0.000 0.194 30 N C 1.952 177.373 175.510 -0.148 0.000 1.044 30 N CA 1.910 54.835 53.050 -0.209 0.000 0.851 30 N CB -0.768 37.604 38.487 -0.192 0.000 1.036 30 N HN 0.481 nan 8.380 nan 0.000 0.422 31 A N 1.204 123.906 122.820 -0.196 0.000 1.892 31 A HA -0.174 4.132 4.320 -0.023 0.000 0.218 31 A C 1.982 179.680 177.584 0.190 0.000 1.188 31 A CA 1.501 53.510 52.037 -0.046 0.000 0.631 31 A CB -1.098 17.840 19.000 -0.103 0.000 0.822 31 A HN 0.381 nan 8.150 nan 0.000 0.447 32 W N -0.080 121.191 121.300 -0.049 0.000 2.342 32 W HA -0.108 4.538 4.660 -0.023 0.000 0.297 32 W C 2.228 178.689 176.519 -0.096 0.000 1.213 32 W CA 1.304 58.588 57.345 -0.103 0.000 1.251 32 W CB -0.815 28.514 29.460 -0.219 0.000 1.136 32 W HN 0.385 nan 8.180 nan 0.000 0.526 33 K N 0.627 121.096 120.400 0.115 0.000 2.288 33 K HA -0.107 4.199 4.320 -0.023 0.000 0.201 33 K C 2.001 178.584 176.600 -0.029 0.000 1.048 33 K CA 1.416 57.715 56.287 0.021 0.000 0.956 33 K CB -0.127 32.367 32.500 -0.011 0.000 0.746 33 K HN 0.042 nan 8.250 nan 0.000 0.461 34 S N -0.613 115.049 115.700 -0.063 0.000 2.603 34 S HA -0.031 4.425 4.470 -0.023 0.000 0.220 34 S C 0.765 175.117 174.600 -0.413 0.000 0.967 34 S CA 0.172 58.238 58.200 -0.224 0.000 0.920 34 S CB -0.158 62.874 63.200 -0.281 0.000 0.773 34 S HN 0.327 nan 8.310 nan 0.000 0.529 35 H N 0.011 119.040 119.070 -0.069 0.000 2.785 35 H HA 0.331 4.874 4.556 -0.022 0.000 0.268 35 H C 1.486 176.750 175.328 -0.108 0.000 1.153 35 H CA 0.161 56.152 56.048 -0.095 0.000 1.111 35 H CB 0.656 30.343 29.762 -0.126 0.000 1.633 35 H HN 0.555 nan 8.280 nan 0.000 0.576 36 G N 1.943 110.732 108.800 -0.018 0.000 2.143 36 G HA2 -0.268 3.679 3.960 -0.023 0.000 0.249 36 G HA3 -0.268 3.679 3.960 -0.023 0.000 0.249 36 G C 0.422 175.279 174.900 -0.071 0.000 0.981 36 G CA 0.067 45.145 45.100 -0.035 0.000 0.665 36 G HN 0.261 nan 8.290 nan 0.000 0.528 37 M N 1.394 120.908 119.600 -0.143 0.000 2.852 37 M HA 0.280 4.747 4.480 -0.023 0.000 0.321 37 M C -0.026 176.188 176.300 -0.143 0.000 1.337 37 M CA -0.077 54.995 55.300 -0.379 0.000 1.406 37 M CB -0.242 31.801 32.600 -0.929 0.000 1.152 37 M HN 0.213 nan 8.290 nan 0.000 0.508 38 N N 2.194 120.911 118.700 0.027 0.000 2.479 38 N HA 0.522 5.248 4.740 -0.023 0.000 0.285 38 N C -0.861 174.746 175.510 0.161 0.000 1.075 38 N CA -0.483 52.618 53.050 0.085 0.000 0.967 38 N CB 1.566 40.078 38.487 0.042 0.000 1.137 38 N HN 0.491 nan 8.380 nan 0.000 0.472 39 L N 1.095 122.382 121.223 0.107 0.000 2.399 39 L HA 0.398 4.724 4.340 -0.023 0.000 0.266 39 L C 1.425 178.191 176.870 -0.173 0.000 1.114 39 L CA -0.700 54.116 54.840 -0.040 0.000 0.804 39 L CB 0.653 42.613 42.059 -0.165 0.000 1.146 39 L HN 0.592 nan 8.230 nan 0.000 0.451 40 G N 0.046 108.676 108.800 -0.284 0.000 2.630 40 G HA2 0.084 4.030 3.960 -0.023 0.000 0.236 40 G HA3 0.084 4.030 3.960 -0.023 0.000 0.236 40 G C 0.916 175.616 174.900 -0.333 0.000 1.248 40 G CA 0.135 45.075 45.100 -0.266 0.000 0.844 40 G HN 0.802 nan 8.290 nan 0.000 0.588 41 S N -0.169 115.422 115.700 -0.181 0.000 2.522 41 S HA 0.023 4.479 4.470 -0.023 0.000 0.227 41 S C 0.848 175.398 174.600 -0.084 0.000 0.986 41 S CA 0.009 58.157 58.200 -0.087 0.000 0.929 41 S CB 0.068 63.260 63.200 -0.014 0.000 0.769 41 S HN 0.468 nan 8.310 nan 0.000 0.529 42 N N 0.913 119.500 118.700 -0.188 0.000 2.501 42 N HA 0.242 4.969 4.740 -0.023 0.000 0.245 42 N C -2.032 173.376 175.510 -0.170 0.000 0.974 42 N CA -0.364 52.626 53.050 -0.101 0.000 0.941 42 N CB 0.811 39.246 38.487 -0.086 0.000 1.122 42 N HN 0.380 nan 8.380 nan 0.000 0.507 43 W N 2.935 124.214 121.300 -0.035 0.000 2.416 43 W HA 0.448 5.094 4.660 -0.023 0.000 0.318 43 W C 0.861 177.338 176.519 -0.069 0.000 1.150 43 W CA -0.366 56.956 57.345 -0.039 0.000 1.392 43 W CB 0.535 29.976 29.460 -0.032 0.000 1.311 43 W HN 0.435 nan 8.180 nan 0.000 0.436 44 A N 4.149 126.994 122.820 0.041 0.000 2.445 44 A HA 0.442 4.748 4.320 -0.023 0.000 0.270 44 A C -0.360 177.178 177.584 -0.077 0.000 1.495 44 A CA -0.340 51.639 52.037 -0.097 0.000 0.840 44 A CB -0.395 18.426 19.000 -0.299 0.000 1.472 44 A HN 0.620 nan 8.150 nan 0.000 0.541 45 Y N -1.585 118.617 120.300 -0.163 0.000 2.279 45 Y HA 0.482 5.018 4.550 -0.023 0.000 0.350 45 Y C 0.148 176.004 175.900 -0.073 0.000 1.288 45 Y CA -0.107 57.833 58.100 -0.266 0.000 1.547 45 Y CB 0.320 38.299 38.460 -0.801 0.000 1.381 45 Y HN 0.717 nan 8.280 nan 0.000 0.630 46 Q N 1.886 121.872 119.800 0.309 0.000 2.418 46 Q HA 0.568 4.895 4.340 -0.023 0.000 0.240 46 Q C -2.259 173.961 176.000 0.366 0.000 0.859 46 Q CA -0.709 55.245 55.803 0.251 0.000 0.916 46 Q CB 1.806 30.666 28.738 0.204 0.000 1.448 46 Q HN 1.049 nan 8.270 nan 0.000 0.439 47 V N 0.949 121.018 119.914 0.258 0.000 3.130 47 V HA 0.743 4.849 4.120 -0.023 0.000 0.310 47 V C -0.983 175.174 176.094 0.106 0.000 1.158 47 V CA -1.191 61.203 62.300 0.156 0.000 1.029 47 V CB 2.124 33.986 31.823 0.066 0.000 1.057 47 V HN 0.890 nan 8.190 nan 0.000 0.436 48 M N 3.442 123.081 119.600 0.065 0.000 2.094 48 M HA 0.805 5.272 4.480 -0.023 0.000 0.348 48 M C -0.134 176.210 176.300 0.075 0.000 1.267 48 M CA -0.033 55.292 55.300 0.040 0.000 1.125 48 M CB -0.399 32.218 32.600 0.028 0.000 1.527 48 M HN 1.297 nan 8.290 nan 0.000 0.447 49 A N 3.160 126.010 122.820 0.050 0.000 2.313 49 A HA 0.901 5.208 4.320 -0.023 0.000 0.323 49 A C -0.623 177.041 177.584 0.132 0.000 1.133 49 A CA -0.691 51.365 52.037 0.032 0.000 0.847 49 A CB 1.086 20.031 19.000 -0.092 0.000 1.308 49 A HN 0.653 nan 8.150 nan 0.000 0.475 50 T N 1.491 116.134 114.554 0.149 0.000 2.977 50 T HA 0.407 4.743 4.350 -0.023 0.000 0.346 50 T C -0.544 174.100 174.700 -0.095 0.000 1.140 50 T CA -0.193 62.028 62.100 0.201 0.000 1.040 50 T CB 0.447 69.564 68.868 0.416 0.000 1.046 50 T HN 0.683 nan 8.240 nan 0.000 0.494 51 E N 2.469 122.574 120.200 -0.159 0.000 2.156 51 E HA 0.618 4.954 4.350 -0.023 0.000 0.279 51 E C -0.121 176.008 176.600 -0.786 0.000 0.965 51 E CA -0.717 55.381 56.400 -0.502 0.000 0.789 51 E CB 0.800 30.427 29.700 -0.122 0.000 1.098 51 E HN 0.677 nan 8.360 nan 0.000 0.397 52 G N 2.981 110.878 108.800 -1.506 0.000 2.519 52 G HA2 0.468 4.415 3.960 -0.023 0.000 0.307 52 G HA3 0.468 4.415 3.960 -0.023 0.000 0.307 52 G C -2.094 172.537 174.900 -0.449 0.000 1.266 52 G CA -0.548 43.957 45.100 -0.991 0.000 0.970 52 G HN 0.475 nan 8.290 nan 0.000 0.481 53 Y N 0.240 120.396 120.300 -0.240 0.000 2.401 53 Y HA 0.366 4.909 4.550 -0.012 0.000 0.330 53 Y C 0.234 176.149 175.900 0.025 0.000 1.071 53 Y CA -0.507 57.550 58.100 -0.072 0.000 1.049 53 Y CB 1.626 40.035 38.460 -0.084 0.000 1.239 53 Y HN 0.805 nan 8.280 nan 0.000 0.437 54 Q N 3.030 122.542 119.800 -0.480 0.000 2.453 54 Q HA -0.180 4.147 4.340 -0.023 0.000 0.330 54 Q C -0.573 175.402 176.000 -0.042 0.000 1.417 54 Q CA 1.335 56.941 55.803 -0.329 0.000 0.902 54 Q CB -1.389 27.083 28.738 -0.444 0.000 1.154 54 Q HN 0.777 nan 8.270 nan 0.000 0.395 55 S N -2.769 113.000 115.700 0.115 0.000 2.714 55 S HA 0.832 5.289 4.470 -0.023 0.000 0.280 55 S C -0.759 174.032 174.600 0.319 0.000 1.200 55 S CA -0.393 57.934 58.200 0.210 0.000 0.900 55 S CB 2.316 65.683 63.200 0.278 0.000 1.235 55 S HN 0.171 nan 8.310 nan 0.000 0.512 56 S N -1.386 114.383 115.700 0.115 0.000 2.671 56 S HA 1.037 5.494 4.470 -0.023 0.000 0.277 56 S C -0.098 173.917 174.600 -0.976 0.000 1.165 56 S CA -0.254 57.671 58.200 -0.458 0.000 0.822 56 S CB 1.262 64.279 63.200 -0.305 0.000 1.150 56 S HN 2.079 nan 8.310 nan 0.000 0.479 57 G N 0.301 108.116 108.800 -1.641 0.000 2.359 57 G HA2 0.432 4.378 3.960 -0.023 0.000 0.293 57 G HA3 0.432 4.378 3.960 -0.023 0.000 0.293 57 G C -1.731 172.314 174.900 -1.425 0.000 1.300 57 G CA -0.651 43.608 45.100 -1.401 0.000 0.888 57 G HN 0.783 nan 8.290 nan 0.000 0.541 58 S N -0.695 114.586 115.700 -0.697 0.000 2.536 58 S HA 0.921 5.378 4.470 -0.023 0.000 0.298 58 S C -0.250 174.414 174.600 0.107 0.000 1.083 58 S CA -0.011 58.056 58.200 -0.222 0.000 0.995 58 S CB 1.701 64.822 63.200 -0.131 0.000 1.058 58 S HN 1.924 nan 8.310 nan 0.000 0.488 59 S N 1.038 116.932 115.700 0.323 0.000 2.562 59 S HA 0.567 5.024 4.470 -0.023 0.000 0.274 59 S C -1.441 173.308 174.600 0.250 0.000 1.160 59 S CA -0.938 57.520 58.200 0.430 0.000 0.933 59 S CB 0.982 64.618 63.200 0.726 0.000 1.100 59 S HN 0.705 nan 8.310 nan 0.000 0.468 60 N N 2.136 120.931 118.700 0.158 0.000 2.664 60 N HA 0.513 5.239 4.740 -0.023 0.000 0.257 60 N C -1.509 173.966 175.510 -0.057 0.000 1.108 60 N CA -0.380 52.680 53.050 0.016 0.000 0.822 60 N CB 1.206 39.726 38.487 0.055 0.000 1.199 60 N HN 0.556 nan 8.380 nan 0.000 0.529 61 V N 1.884 121.591 119.914 -0.347 0.000 2.472 61 V HA 0.480 4.587 4.120 -0.023 0.000 0.290 61 V C 0.138 176.154 176.094 -0.131 0.000 1.037 61 V CA -0.318 61.841 62.300 -0.236 0.000 0.908 61 V CB 1.677 33.308 31.823 -0.320 0.000 0.985 61 V HN 0.498 nan 8.190 nan 0.000 0.454 62 T N 4.012 118.645 114.554 0.133 0.000 2.833 62 T HA 0.383 4.720 4.350 -0.023 0.000 0.297 62 T C -0.356 174.566 174.700 0.370 0.000 1.015 62 T CA -0.300 61.930 62.100 0.217 0.000 0.963 62 T CB 1.223 70.199 68.868 0.180 0.000 0.955 62 T HN 0.333 nan 8.240 nan 0.000 0.449 63 V N 5.427 125.542 119.914 0.336 0.000 2.389 63 V HA 0.468 4.575 4.120 -0.023 0.000 0.264 63 V C -0.107 176.197 176.094 0.350 0.000 1.049 63 V CA -0.688 61.806 62.300 0.324 0.000 0.932 63 V CB -0.278 31.650 31.823 0.175 0.000 1.011 63 V HN 0.912 nan 8.190 nan 0.000 0.475 64 W N 4.040 125.453 121.300 0.188 0.000 3.164 64 W HA 0.836 5.481 4.660 -0.024 0.000 0.325 64 W C 0.852 177.485 176.519 0.190 0.000 1.228 64 W CA -0.125 57.316 57.345 0.159 0.000 1.024 64 W CB 1.066 30.594 29.460 0.113 0.000 1.534 64 W HN 0.845 nan 8.180 nan 0.000 0.614 65 G N -0.568 108.272 108.800 0.067 0.000 2.232 65 G HA2 0.096 4.042 3.960 -0.023 0.000 0.226 65 G HA3 0.096 4.042 3.960 -0.023 0.000 0.226 65 G C 0.057 175.005 174.900 0.081 0.000 0.996 65 G CA 0.683 45.721 45.100 -0.104 0.000 0.626 65 G HN 1.729 nan 8.290 nan 0.000 0.509 66 A N -1.430 121.495 122.820 0.174 0.000 2.098 66 A HA 0.907 5.213 4.320 -0.023 0.000 0.179 66 A C 0.408 178.141 177.584 0.248 0.000 1.358 66 A CA 1.271 53.435 52.037 0.212 0.000 1.998 66 A CB 0.528 19.678 19.000 0.250 0.000 2.323 66 A HN 1.849 nan 8.150 nan 0.000 0.955 67 S N 0.334 116.240 115.700 0.344 0.000 2.428 67 S HA 0.470 4.926 4.470 -0.023 0.000 0.269 67 S C -0.621 174.112 174.600 0.222 0.000 1.026 67 S CA 0.209 58.555 58.200 0.244 0.000 1.019 67 S CB 0.312 63.625 63.200 0.188 0.000 1.191 67 S HN 1.556 nan 8.310 nan 0.000 0.429 68 T N 1.493 116.023 114.554 -0.040 0.000 2.926 68 T HA 0.403 4.740 4.350 -0.023 0.000 0.307 68 T C 0.573 175.191 174.700 -0.137 0.000 1.059 68 T CA 0.622 62.474 62.100 -0.414 0.000 1.122 68 T CB 0.864 69.476 68.868 -0.426 0.000 0.972 68 T HN 0.684 nan 8.240 nan 0.000 0.545 69 D N -0.067 120.269 120.400 -0.107 0.000 2.502 69 D HA 0.108 4.734 4.640 -0.023 0.000 0.232 69 D C -0.332 176.041 176.300 0.122 0.000 1.137 69 D CA -0.345 53.694 54.000 0.065 0.000 0.827 69 D CB -0.126 40.769 40.800 0.158 0.000 1.141 69 D HN 0.581 nan 8.370 nan 0.000 0.517 70 Y N 1.043 121.309 120.300 -0.057 0.000 2.393 70 Y HA 0.439 4.975 4.550 -0.022 0.000 0.341 70 Y C -1.496 174.399 175.900 -0.007 0.000 0.988 70 Y CA -1.525 56.564 58.100 -0.017 0.000 1.078 70 Y CB 1.485 39.938 38.460 -0.011 0.000 1.203 70 Y HN 0.121 nan 8.280 nan 0.000 0.453 71 W N 9.256 130.081 121.300 -0.791 0.000 2.338 71 W HA 0.374 5.018 4.660 -0.027 0.000 0.315 71 W C -1.552 174.490 176.519 -0.795 0.000 1.005 71 W CA -0.871 56.110 57.345 -0.606 0.000 1.380 71 W CB 1.404 30.635 29.460 -0.382 0.000 1.235 71 W HN 0.650 nan 8.180 nan 0.000 0.409 72 Q N 5.018 124.130 119.800 -1.147 0.000 2.279 72 Q HA 0.181 4.507 4.340 -0.023 0.000 0.256 72 Q C -1.294 173.962 176.000 -1.240 0.000 0.937 72 Q CA 0.422 55.630 55.803 -0.991 0.000 0.933 72 Q CB 0.861 29.256 28.738 -0.570 0.000 1.189 72 Q HN 0.470 nan 8.270 nan 0.000 0.417 73 N N 4.594 122.804 118.700 -0.816 0.000 2.701 73 N HA 0.243 4.970 4.740 -0.023 0.000 0.258 73 N C -2.509 172.948 175.510 -0.088 0.000 1.262 73 N CA -0.445 52.293 53.050 -0.520 0.000 0.780 73 N CB 0.229 38.445 38.487 -0.452 0.000 1.380 73 N HN 0.640 nan 8.380 nan 0.000 0.548 74 W N 2.985 124.179 121.300 -0.177 0.000 2.844 74 W HA 0.706 5.360 4.660 -0.011 0.000 0.340 74 W C -1.258 175.280 176.519 0.031 0.000 1.093 74 W CA -0.530 56.776 57.345 -0.064 0.000 1.212 74 W CB 1.953 31.380 29.460 -0.054 0.000 1.422 74 W HN 0.251 nan 8.180 nan 0.000 0.515 75 T N 3.875 117.781 114.554 -1.080 0.000 2.993 75 T HA 0.119 4.455 4.350 -0.023 0.000 0.312 75 T C 0.478 174.435 174.700 -1.239 0.000 1.115 75 T CA -0.097 61.370 62.100 -1.055 0.000 1.027 75 T CB 0.993 69.601 68.868 -0.434 0.000 1.116 75 T HN 0.615 nan 8.240 nan 0.000 0.464 76 D N 2.647 122.426 120.400 -1.035 0.000 2.264 76 D HA 0.148 4.775 4.640 -0.023 0.000 0.208 76 D C 1.527 177.696 176.300 -0.219 0.000 0.966 76 D CA 1.567 55.293 54.000 -0.458 0.000 0.864 76 D CB -0.259 40.477 40.800 -0.107 0.000 0.933 76 D HN 1.178 nan 8.370 nan 0.000 0.499 77 G N -1.145 107.525 108.800 -0.217 0.000 2.273 77 G HA2 -0.039 3.908 3.960 -0.023 0.000 0.162 77 G HA3 -0.039 3.908 3.960 -0.023 0.000 0.162 77 G C 0.532 175.384 174.900 -0.080 0.000 1.006 77 G CA -0.030 44.996 45.100 -0.124 0.000 0.704 77 G HN 0.721 nan 8.290 nan 0.000 0.487 78 G N 0.106 108.865 108.800 -0.067 0.000 2.444 78 G HA2 0.666 4.613 3.960 -0.023 0.000 0.268 78 G HA3 0.666 4.613 3.960 -0.023 0.000 0.268 78 G C 1.210 176.088 174.900 -0.037 0.000 1.203 78 G CA 1.120 46.199 45.100 -0.036 0.000 0.835 78 G HN 1.669 nan 8.290 nan 0.000 0.543 79 G N 0.253 109.037 108.800 -0.027 0.000 2.582 79 G HA2 -0.173 3.773 3.960 -0.023 0.000 0.300 79 G HA3 -0.173 3.773 3.960 -0.023 0.000 0.300 79 G C -0.204 174.672 174.900 -0.040 0.000 1.300 79 G CA 0.672 45.760 45.100 -0.021 0.000 0.959 79 G HN 0.984 nan 8.290 nan 0.000 0.548 80 I N -0.527 120.022 120.570 -0.035 0.000 2.530 80 I HA 0.553 4.710 4.170 -0.023 0.000 0.297 80 I C 0.157 176.221 176.117 -0.089 0.000 1.011 80 I CA -0.586 60.680 61.300 -0.056 0.000 1.107 80 I CB 2.218 40.193 38.000 -0.041 0.000 1.285 80 I HN 0.392 nan 8.210 nan 0.000 0.436 81 V N 5.018 124.851 119.914 -0.135 0.000 2.383 81 V HA 0.256 4.363 4.120 -0.023 0.000 0.264 81 V C 0.109 176.151 176.094 -0.087 0.000 1.001 81 V CA -0.677 61.493 62.300 -0.217 0.000 0.828 81 V CB 0.588 32.155 31.823 -0.426 0.000 1.069 81 V HN 0.775 nan 8.190 nan 0.000 0.451 82 N N 3.153 121.844 118.700 -0.015 0.000 2.819 82 N HA 0.346 5.072 4.740 -0.023 0.000 0.284 82 N C 0.306 175.873 175.510 0.095 0.000 1.196 82 N CA -0.152 52.916 53.050 0.030 0.000 1.114 82 N CB 0.429 38.929 38.487 0.022 0.000 1.437 82 N HN 0.775 nan 8.380 nan 0.000 0.518 83 A N 2.675 125.570 122.820 0.125 0.000 2.301 83 A HA 0.402 4.709 4.320 -0.023 0.000 0.298 83 A C -0.108 177.630 177.584 0.257 0.000 1.185 83 A CA -0.451 51.742 52.037 0.260 0.000 0.830 83 A CB 1.000 20.190 19.000 0.317 0.000 1.112 83 A HN 0.339 nan 8.150 nan 0.000 0.508 84 V N 3.541 123.609 119.914 0.256 0.000 2.398 84 V HA 0.229 4.335 4.120 -0.023 0.000 0.286 84 V C 0.102 176.184 176.094 -0.020 0.000 1.026 84 V CA -0.848 61.507 62.300 0.091 0.000 0.868 84 V CB 1.622 33.489 31.823 0.073 0.000 0.982 84 V HN 0.900 nan 8.190 nan 0.000 0.443 85 N N 4.029 122.502 118.700 -0.378 0.000 2.602 85 N HA 0.259 4.985 4.740 -0.023 0.000 0.238 85 N C 0.361 175.693 175.510 -0.297 0.000 1.084 85 N CA 0.124 52.752 53.050 -0.704 0.000 0.952 85 N CB 1.166 38.917 38.487 -1.226 0.000 1.244 85 N HN 0.811 nan 8.380 nan 0.000 0.512 86 G N 1.113 109.854 108.800 -0.098 0.000 2.570 86 G HA2 0.171 4.118 3.960 -0.023 0.000 0.276 86 G HA3 0.171 4.118 3.960 -0.023 0.000 0.276 86 G C -0.240 174.636 174.900 -0.040 0.000 1.346 86 G CA -0.419 44.661 45.100 -0.034 0.000 1.034 86 G HN 0.569 nan 8.290 nan 0.000 0.512 87 S N -1.131 114.564 115.700 -0.008 0.000 2.584 87 S HA 0.611 5.067 4.470 -0.023 0.000 0.273 87 S C 1.046 175.666 174.600 0.033 0.000 1.311 87 S CA 0.302 58.501 58.200 -0.001 0.000 1.034 87 S CB 0.940 64.141 63.200 0.002 0.000 0.939 87 S HN 2.350 nan 8.310 nan 0.000 0.513 88 G N 2.028 110.849 108.800 0.036 0.000 2.583 88 G HA2 -0.184 3.763 3.960 -0.023 0.000 0.292 88 G HA3 -0.184 3.763 3.960 -0.023 0.000 0.292 88 G C 0.702 175.653 174.900 0.084 0.000 1.203 88 G CA 0.135 45.275 45.100 0.067 0.000 0.987 88 G HN 1.799 nan 8.290 nan 0.000 0.554 89 G N 0.680 109.556 108.800 0.128 0.000 3.141 89 G HA2 0.288 4.234 3.960 -0.023 0.000 0.218 89 G HA3 0.288 4.234 3.960 -0.023 0.000 0.218 89 G C 0.573 175.608 174.900 0.225 0.000 1.170 89 G CA 0.850 46.043 45.100 0.156 0.000 0.769 89 G HN 0.808 nan 8.290 nan 0.000 0.546 90 N N 0.174 118.981 118.700 0.179 0.000 2.514 90 N HA 0.363 5.089 4.740 -0.023 0.000 0.277 90 N C -0.955 174.706 175.510 0.252 0.000 1.126 90 N CA -0.295 52.854 53.050 0.166 0.000 0.978 90 N CB 0.791 39.336 38.487 0.097 0.000 1.106 90 N HN 0.260 nan 8.380 nan 0.000 0.461 91 Y N -0.111 120.289 120.300 0.166 0.000 2.638 91 Y HA 0.549 5.084 4.550 -0.025 0.000 0.335 91 Y C -1.526 174.508 175.900 0.224 0.000 1.155 91 Y CA -1.083 57.144 58.100 0.212 0.000 1.046 91 Y CB 0.752 39.458 38.460 0.410 0.000 1.303 91 Y HN 0.431 nan 8.280 nan 0.000 0.460 92 S N 0.595 116.518 115.700 0.370 0.000 2.556 92 S HA 0.858 5.315 4.470 -0.023 0.000 0.271 92 S C -2.029 172.817 174.600 0.410 0.000 1.135 92 S CA -0.775 57.577 58.200 0.253 0.000 0.858 92 S CB 1.655 64.945 63.200 0.150 0.000 1.114 92 S HN 1.014 nan 8.310 nan 0.000 0.468 93 V N 2.242 122.399 119.914 0.406 0.000 2.569 93 V HA 0.528 4.635 4.120 -0.023 0.000 0.301 93 V C -1.178 175.177 176.094 0.435 0.000 1.044 93 V CA -0.766 61.812 62.300 0.463 0.000 0.874 93 V CB 1.758 33.943 31.823 0.603 0.000 1.002 93 V HN 0.947 nan 8.190 nan 0.000 0.424 94 N N 4.747 123.601 118.700 0.257 0.000 2.706 94 N HA 0.332 5.058 4.740 -0.023 0.000 0.240 94 N C -0.888 174.668 175.510 0.077 0.000 1.039 94 N CA -0.301 52.797 53.050 0.080 0.000 0.888 94 N CB 1.582 40.073 38.487 0.006 0.000 1.128 94 N HN 0.856 nan 8.380 nan 0.000 0.512 95 W N 1.372 122.618 121.300 -0.091 0.000 2.570 95 W HA 0.676 5.319 4.660 -0.029 0.000 0.337 95 W C -0.270 176.194 176.519 -0.091 0.000 1.067 95 W CA -1.039 56.200 57.345 -0.177 0.000 1.229 95 W CB 0.968 30.216 29.460 -0.354 0.000 1.355 95 W HN 0.112 nan 8.180 nan 0.000 0.555 96 S N 2.675 118.389 115.700 0.024 0.000 2.647 96 S HA 0.234 4.691 4.470 -0.023 0.000 0.300 96 S C 0.031 174.649 174.600 0.029 0.000 1.129 96 S CA -0.643 57.531 58.200 -0.043 0.000 1.029 96 S CB 0.205 63.366 63.200 -0.065 0.000 1.007 96 S HN 0.816 nan 8.310 nan 0.000 0.484 97 N N 2.919 121.637 118.700 0.030 0.000 2.702 97 N HA -0.171 4.555 4.740 -0.023 0.000 0.255 97 N C 0.218 175.758 175.510 0.050 0.000 0.983 97 N CA 1.087 54.156 53.050 0.031 0.000 0.768 97 N CB -0.637 37.845 38.487 -0.010 0.000 0.918 97 N HN 0.869 nan 8.380 nan 0.000 0.540 98 T N -3.651 110.991 114.554 0.147 0.000 2.754 98 T HA 0.546 4.882 4.350 -0.023 0.000 0.286 98 T C 1.382 176.104 174.700 0.037 0.000 0.997 98 T CA -0.017 62.159 62.100 0.128 0.000 0.982 98 T CB 1.722 70.756 68.868 0.276 0.000 1.027 98 T HN 0.170 nan 8.240 nan 0.000 0.529 99 G N 0.324 109.147 108.800 0.037 0.000 2.964 99 G HA2 0.228 4.175 3.960 -0.023 0.000 0.191 99 G HA3 0.228 4.175 3.960 -0.023 0.000 0.191 99 G C 0.106 175.121 174.900 0.193 0.000 1.978 99 G CA -0.438 44.656 45.100 -0.010 0.000 0.861 99 G HN 0.876 nan 8.290 nan 0.000 0.584 100 N N -0.693 118.206 118.700 0.333 0.000 2.384 100 N HA 0.584 5.311 4.740 -0.023 0.000 0.301 100 N C -1.659 173.975 175.510 0.206 0.000 1.133 100 N CA -0.528 52.762 53.050 0.401 0.000 0.853 100 N CB 2.100 40.884 38.487 0.495 0.000 1.241 100 N HN 0.347 nan 8.380 nan 0.000 0.502 101 F N -0.753 119.272 119.950 0.125 0.000 2.746 101 F HA 0.473 4.989 4.527 -0.019 0.000 0.311 101 F C -2.211 173.674 175.800 0.142 0.000 1.135 101 F CA -0.910 57.114 58.000 0.040 0.000 0.954 101 F CB 0.623 39.513 39.000 -0.182 0.000 1.276 101 F HN 0.013 nan 8.300 nan 0.000 0.440 102 V N 3.221 123.343 119.914 0.348 0.000 2.462 102 V HA 0.624 4.730 4.120 -0.023 0.000 0.288 102 V C -0.928 175.146 176.094 -0.033 0.000 1.020 102 V CA -0.671 61.615 62.300 -0.022 0.000 0.857 102 V CB 1.221 32.878 31.823 -0.276 0.000 1.013 102 V HN 0.828 nan 8.190 nan 0.000 0.431 103 V N 3.362 123.245 119.914 -0.051 0.000 2.628 103 V HA 1.051 5.158 4.120 -0.023 0.000 0.306 103 V C 0.574 176.371 176.094 -0.494 0.000 1.045 103 V CA 0.185 62.307 62.300 -0.296 0.000 0.905 103 V CB 1.721 33.490 31.823 -0.089 0.000 0.997 103 V HN 1.106 nan 8.190 nan 0.000 0.436 104 G N 3.270 111.506 108.800 -0.940 0.000 2.328 104 G HA2 0.452 4.398 3.960 -0.023 0.000 0.295 104 G HA3 0.452 4.398 3.960 -0.023 0.000 0.295 104 G C -1.923 172.506 174.900 -0.784 0.000 1.413 104 G CA -0.839 43.646 45.100 -1.026 0.000 0.817 104 G HN 0.502 nan 8.290 nan 0.000 0.546 105 K N -0.196 119.952 120.400 -0.420 0.000 2.345 105 K HA 0.724 5.030 4.320 -0.023 0.000 0.255 105 K C 0.186 176.635 176.600 -0.252 0.000 0.934 105 K CA -0.205 55.987 56.287 -0.159 0.000 0.801 105 K CB 2.212 34.758 32.500 0.077 0.000 1.137 105 K HN 0.935 nan 8.250 nan 0.000 0.424 106 G N 2.046 110.636 108.800 -0.349 0.000 3.159 106 G HA2 0.398 4.344 3.960 -0.023 0.000 0.150 106 G HA3 0.398 4.344 3.960 -0.023 0.000 0.150 106 G C -1.595 172.842 174.900 -0.772 0.000 1.193 106 G CA -0.486 44.178 45.100 -0.727 0.000 1.177 106 G HN 0.487 nan 8.290 nan 0.000 0.635 107 W N -0.108 121.290 121.300 0.164 0.000 3.032 107 W HA 0.419 5.067 4.660 -0.021 0.000 0.335 107 W C 0.706 177.258 176.519 0.055 0.000 1.154 107 W CA -0.411 57.013 57.345 0.131 0.000 1.204 107 W CB 1.533 31.030 29.460 0.062 0.000 1.416 107 W HN 0.455 nan 8.180 nan 0.000 0.521 108 T N 1.278 115.991 114.554 0.265 0.000 2.720 108 T HA -0.102 4.234 4.350 -0.023 0.000 0.268 108 T C 0.691 175.419 174.700 0.046 0.000 1.037 108 T CA 1.590 63.725 62.100 0.058 0.000 1.144 108 T CB -0.034 68.921 68.868 0.146 0.000 0.864 108 T HN 0.212 nan 8.240 nan 0.000 0.444 109 T N 1.066 115.698 114.554 0.129 0.000 2.829 109 T HA 0.585 4.922 4.350 -0.023 0.000 0.280 109 T C 0.247 174.999 174.700 0.086 0.000 0.999 109 T CA -0.761 61.400 62.100 0.102 0.000 0.983 109 T CB 1.770 70.680 68.868 0.070 0.000 0.968 109 T HN 0.245 nan 8.240 nan 0.000 0.446 110 G N 0.941 109.823 108.800 0.137 0.000 2.448 110 G HA2 0.519 4.465 3.960 -0.023 0.000 0.285 110 G HA3 0.519 4.465 3.960 -0.023 0.000 0.285 110 G C -0.663 173.943 174.900 -0.491 0.000 1.176 110 G CA -0.412 44.725 45.100 0.061 0.000 0.852 110 G HN 0.674 nan 8.290 nan 0.000 0.530 111 S N 0.928 116.208 115.700 -0.701 0.000 2.571 111 S HA 0.613 5.069 4.470 -0.023 0.000 0.284 111 S C -1.881 172.177 174.600 -0.904 0.000 1.128 111 S CA -1.369 56.234 58.200 -0.995 0.000 0.970 111 S CB 2.492 65.366 63.200 -0.544 0.000 1.039 111 S HN 0.340 nan 8.310 nan 0.000 0.485 112 P HA 0.129 nan 4.420 nan 0.000 0.242 112 P C 0.163 176.980 177.300 -0.804 0.000 1.197 112 P CA 0.520 63.050 63.100 -0.950 0.000 0.765 112 P CB -0.163 30.888 31.700 -1.082 0.000 0.936 113 F N -0.506 119.286 119.950 -0.263 0.000 2.661 113 F HA 0.343 4.857 4.527 -0.022 0.000 0.306 113 F C 1.305 176.994 175.800 -0.184 0.000 1.094 113 F CA -1.005 56.871 58.000 -0.206 0.000 1.254 113 F CB -0.305 38.576 39.000 -0.199 0.000 1.040 113 F HN -0.219 nan 8.300 nan 0.000 0.562 114 R N 0.373 120.818 120.500 -0.092 0.000 2.500 114 R HA 0.555 4.882 4.340 -0.023 0.000 0.275 114 R C -0.781 175.467 176.300 -0.087 0.000 1.051 114 R CA 0.023 56.023 56.100 -0.166 0.000 1.088 114 R CB 0.809 30.884 30.300 -0.375 0.000 1.063 114 R HN -0.022 nan 8.270 nan 0.000 0.511 115 T N 5.265 119.747 114.554 -0.120 0.000 2.833 115 T HA 0.375 4.712 4.350 -0.023 0.000 0.297 115 T C -0.521 174.129 174.700 -0.084 0.000 1.015 115 T CA -0.486 61.578 62.100 -0.061 0.000 0.963 115 T CB 0.553 69.391 68.868 -0.050 0.000 0.955 115 T HN 0.379 nan 8.240 nan 0.000 0.449 116 I N 4.499 125.058 120.570 -0.019 0.000 2.395 116 I HA 0.272 4.428 4.170 -0.023 0.000 0.289 116 I C 0.370 176.478 176.117 -0.014 0.000 1.023 116 I CA -0.258 61.072 61.300 0.049 0.000 1.350 116 I CB 0.596 38.688 38.000 0.153 0.000 1.409 116 I HN 0.478 nan 8.210 nan 0.000 0.507 117 N N 6.769 125.345 118.700 -0.206 0.000 2.321 117 N HA 0.557 5.283 4.740 -0.023 0.000 0.299 117 N C -1.102 174.178 175.510 -0.382 0.000 1.048 117 N CA -0.540 52.115 53.050 -0.658 0.000 0.836 117 N CB 2.285 39.762 38.487 -1.683 0.000 1.269 117 N HN 0.578 nan 8.380 nan 0.000 0.486 118 Y N -1.102 119.107 120.300 -0.152 0.000 2.670 118 Y HA 0.529 5.065 4.550 -0.022 0.000 0.334 118 Y C -1.694 174.551 175.900 0.574 0.000 1.185 118 Y CA -1.248 57.042 58.100 0.317 0.000 1.053 118 Y CB 1.465 40.035 38.460 0.184 0.000 1.298 118 Y HN 0.474 nan 8.280 nan 0.000 0.459 119 N N 1.036 120.012 118.700 0.460 0.000 2.558 119 N HA 0.620 5.347 4.740 -0.023 0.000 0.285 119 N C -1.592 174.072 175.510 0.256 0.000 1.112 119 N CA -0.426 52.749 53.050 0.207 0.000 0.857 119 N CB 1.602 40.153 38.487 0.106 0.000 1.376 119 N HN 1.033 nan 8.380 nan 0.000 0.526 120 A N 2.630 125.614 122.820 0.274 0.000 2.915 120 A HA 0.333 4.639 4.320 -0.023 0.000 0.292 120 A C 1.476 179.167 177.584 0.178 0.000 1.632 120 A CA -0.015 52.175 52.037 0.255 0.000 1.337 120 A CB -0.659 18.507 19.000 0.276 0.000 1.111 120 A HN 0.871 nan 8.150 nan 0.000 0.569 121 G N 1.022 109.903 108.800 0.135 0.000 2.442 121 G HA2 0.057 4.004 3.960 -0.023 0.000 0.219 121 G HA3 0.057 4.004 3.960 -0.023 0.000 0.219 121 G C 0.544 175.520 174.900 0.127 0.000 1.141 121 G CA 1.328 46.488 45.100 0.101 0.000 0.763 121 G HN 0.637 nan 8.290 nan 0.000 0.554 122 V N -0.453 119.564 119.914 0.171 0.000 2.577 122 V HA 0.527 4.633 4.120 -0.023 0.000 0.303 122 V C -1.408 174.908 176.094 0.369 0.000 1.042 122 V CA -0.933 61.488 62.300 0.202 0.000 0.872 122 V CB 2.290 34.194 31.823 0.136 0.000 0.998 122 V HN 0.377 nan 8.190 nan 0.000 0.423 123 W N 6.245 127.606 121.300 0.102 0.000 2.538 123 W HA 0.686 5.336 4.660 -0.017 0.000 0.291 123 W C -0.863 175.721 176.519 0.108 0.000 1.020 123 W CA -0.602 56.826 57.345 0.139 0.000 1.375 123 W CB 1.585 31.130 29.460 0.142 0.000 1.247 123 W HN 0.634 nan 8.180 nan 0.000 0.377 124 A N 6.405 129.055 122.820 -0.284 0.000 3.030 124 A HA 0.522 4.828 4.320 -0.023 0.000 0.335 124 A C -2.893 174.430 177.584 -0.435 0.000 1.089 124 A CA -1.114 50.730 52.037 -0.322 0.000 0.807 124 A CB 0.689 19.590 19.000 -0.166 0.000 1.099 124 A HN 0.192 nan 8.150 nan 0.000 0.474 125 P HA 0.279 nan 4.420 nan 0.000 0.284 125 P C -0.370 176.824 177.300 -0.177 0.000 1.253 125 P CA -0.282 62.628 63.100 -0.317 0.000 0.800 125 P CB 0.876 32.393 31.700 -0.305 0.000 0.961 126 N N 1.764 120.384 118.700 -0.133 0.000 3.228 126 N HA 0.464 5.190 4.740 -0.023 0.000 0.289 126 N C 0.291 175.812 175.510 0.018 0.000 1.419 126 N CA 0.102 53.107 53.050 -0.076 0.000 1.088 126 N CB -0.392 38.018 38.487 -0.128 0.000 1.357 126 N HN 0.629 nan 8.380 nan 0.000 0.504 127 G N 1.027 109.870 108.800 0.071 0.000 2.181 127 G HA2 -0.130 3.816 3.960 -0.023 0.000 0.098 127 G HA3 -0.130 3.816 3.960 -0.023 0.000 0.098 127 G C -1.380 173.626 174.900 0.178 0.000 1.237 127 G CA -0.896 44.275 45.100 0.119 0.000 1.238 127 G HN 0.459 nan 8.290 nan 0.000 0.468 128 N N 1.031 119.836 118.700 0.175 0.000 2.437 128 N HA 0.549 5.275 4.740 -0.023 0.000 0.259 128 N C -0.243 175.292 175.510 0.043 0.000 0.983 128 N CA 0.255 53.397 53.050 0.153 0.000 0.937 128 N CB 1.101 39.658 38.487 0.117 0.000 1.122 128 N HN 1.071 nan 8.380 nan 0.000 0.499 129 G N 2.477 111.312 108.800 0.059 0.000 2.759 129 G HA2 0.415 4.361 3.960 -0.023 0.000 0.297 129 G HA3 0.415 4.361 3.960 -0.023 0.000 0.297 129 G C -2.110 173.041 174.900 0.419 0.000 1.434 129 G CA -0.343 44.775 45.100 0.029 0.000 0.980 129 G HN 0.414 nan 8.290 nan 0.000 0.531 130 Y N 0.744 121.366 120.300 0.536 0.000 2.341 130 Y HA 0.541 5.081 4.550 -0.018 0.000 0.338 130 Y C -0.115 175.967 175.900 0.304 0.000 0.965 130 Y CA -1.785 56.619 58.100 0.507 0.000 1.108 130 Y CB 2.218 40.912 38.460 0.389 0.000 1.180 130 Y HN 0.424 nan 8.280 nan 0.000 0.458 131 L N 3.900 125.154 121.223 0.051 0.000 2.315 131 L HA 0.558 4.884 4.340 -0.023 0.000 0.278 131 L C -0.126 176.706 176.870 -0.064 0.000 1.088 131 L CA 0.291 54.917 54.840 -0.357 0.000 0.899 131 L CB -0.136 41.267 42.059 -1.092 0.000 1.277 131 L HN 0.724 nan 8.230 nan 0.000 0.431 132 T N 3.588 118.178 114.554 0.061 0.000 2.883 132 T HA 0.451 4.788 4.350 -0.023 0.000 0.301 132 T C -1.108 173.623 174.700 0.051 0.000 1.158 132 T CA -0.706 61.470 62.100 0.126 0.000 1.007 132 T CB 1.030 70.099 68.868 0.336 0.000 1.186 132 T HN 0.435 nan 8.240 nan 0.000 0.499 133 L N 4.410 125.647 121.223 0.023 0.000 2.410 133 L HA 0.590 4.916 4.340 -0.023 0.000 0.273 133 L C -1.288 175.550 176.870 -0.054 0.000 1.152 133 L CA 0.066 54.893 54.840 -0.020 0.000 0.855 133 L CB 0.103 42.118 42.059 -0.075 0.000 1.129 133 L HN 0.727 nan 8.230 nan 0.000 0.463 134 Y N 4.343 124.483 120.300 -0.267 0.000 2.477 134 Y HA 0.786 5.324 4.550 -0.020 0.000 0.347 134 Y C -0.131 175.420 175.900 -0.582 0.000 0.981 134 Y CA -0.070 57.697 58.100 -0.554 0.000 1.033 134 Y CB 2.005 40.206 38.460 -0.432 0.000 1.245 134 Y HN 0.795 nan 8.280 nan 0.000 0.455 135 G N 2.579 110.272 108.800 -1.845 0.000 2.523 135 G HA2 0.413 4.359 3.960 -0.023 0.000 0.291 135 G HA3 0.413 4.359 3.960 -0.023 0.000 0.291 135 G C -2.552 171.102 174.900 -2.077 0.000 1.450 135 G CA -0.888 43.233 45.100 -1.632 0.000 0.790 135 G HN 0.597 nan 8.290 nan 0.000 0.496 136 W N -0.239 120.330 121.300 -1.219 0.000 2.902 136 W HA 0.751 5.396 4.660 -0.025 0.000 0.346 136 W C 0.262 176.471 176.519 -0.517 0.000 1.139 136 W CA -0.251 56.549 57.345 -0.907 0.000 1.139 136 W CB 2.674 31.582 29.460 -0.921 0.000 1.439 136 W HN 0.797 nan 8.180 nan 0.000 0.558 137 T N -1.026 113.404 114.554 -0.208 0.000 2.864 137 T HA 0.808 5.145 4.350 -0.023 0.000 0.299 137 T C -0.897 173.668 174.700 -0.225 0.000 1.166 137 T CA -1.219 60.683 62.100 -0.330 0.000 1.007 137 T CB 2.285 70.786 68.868 -0.611 0.000 1.219 137 T HN 0.461 nan 8.240 nan 0.000 0.506 138 R N 0.089 120.450 120.500 -0.231 0.000 2.854 138 R HA 0.730 5.056 4.340 -0.023 0.000 0.271 138 R C -0.577 175.636 176.300 -0.146 0.000 0.994 138 R CA -0.940 55.066 56.100 -0.158 0.000 0.945 138 R CB 1.861 32.082 30.300 -0.132 0.000 1.194 138 R HN 0.902 nan 8.270 nan 0.000 0.476 139 S N 0.945 116.583 115.700 -0.103 0.000 3.625 139 S HA -0.089 4.367 4.470 -0.023 0.000 0.426 139 S C -2.155 172.392 174.600 -0.089 0.000 0.884 139 S CA 0.224 58.376 58.200 -0.079 0.000 1.322 139 S CB -1.335 61.827 63.200 -0.064 0.000 0.905 139 S HN 0.528 nan 8.310 nan 0.000 0.586 140 P HA 0.499 nan 4.420 nan 0.000 0.281 140 P C -0.147 177.094 177.300 -0.098 0.000 1.281 140 P CA -0.964 62.091 63.100 -0.075 0.000 0.811 140 P CB 0.690 32.357 31.700 -0.056 0.000 1.154 141 L N 1.243 122.430 121.223 -0.060 0.000 2.369 141 L HA 0.300 4.626 4.340 -0.023 0.000 0.279 141 L C -0.477 176.376 176.870 -0.029 0.000 1.108 141 L CA 0.369 55.192 54.840 -0.029 0.000 0.852 141 L CB -1.216 40.857 42.059 0.023 0.000 1.169 141 L HN 0.159 nan 8.230 nan 0.000 0.452 142 I N 4.625 125.119 120.570 -0.127 0.000 2.582 142 I HA 0.420 4.576 4.170 -0.023 0.000 0.292 142 I C -0.598 175.118 176.117 -0.669 0.000 1.066 142 I CA -0.682 60.404 61.300 -0.357 0.000 1.053 142 I CB 2.115 39.816 38.000 -0.498 0.000 1.241 142 I HN 0.545 nan 8.210 nan 0.000 0.421 143 E N 5.850 125.435 120.200 -1.025 0.000 2.158 143 E HA 0.442 4.778 4.350 -0.023 0.000 0.271 143 E C -1.848 174.086 176.600 -1.110 0.000 0.911 143 E CA -0.574 54.795 56.400 -1.718 0.000 0.767 143 E CB 1.602 29.991 29.700 -2.186 0.000 1.120 143 E HN 0.503 nan 8.360 nan 0.000 0.405 144 Y N 1.974 121.605 120.300 -1.115 0.000 2.562 144 Y HA 0.667 5.204 4.550 -0.022 0.000 0.343 144 Y C -1.643 173.776 175.900 -0.801 0.000 1.025 144 Y CA -1.167 56.490 58.100 -0.738 0.000 1.082 144 Y CB 0.937 39.223 38.460 -0.291 0.000 1.264 144 Y HN 0.317 nan 8.280 nan 0.000 0.478 145 Y N 0.083 120.234 120.300 -0.249 0.000 2.492 145 Y HA 0.634 5.169 4.550 -0.024 0.000 0.346 145 Y C -1.109 174.898 175.900 0.177 0.000 0.997 145 Y CA -1.416 56.569 58.100 -0.192 0.000 1.025 145 Y CB 2.723 40.773 38.460 -0.684 0.000 1.263 145 Y HN 0.550 nan 8.280 nan 0.000 0.454 146 V N 3.872 123.945 119.914 0.265 0.000 2.383 146 V HA 0.231 4.338 4.120 -0.023 0.000 0.264 146 V C -0.757 175.474 176.094 0.228 0.000 1.001 146 V CA -0.807 61.577 62.300 0.141 0.000 0.828 146 V CB 0.786 32.488 31.823 -0.201 0.000 1.069 146 V HN 0.554 nan 8.190 nan 0.000 0.451 147 V N 2.972 123.113 119.914 0.378 0.000 2.470 147 V HA 0.170 4.276 4.120 -0.023 0.000 0.276 147 V C 1.012 177.394 176.094 0.479 0.000 1.040 147 V CA 0.281 62.819 62.300 0.397 0.000 1.008 147 V CB 1.180 33.225 31.823 0.371 0.000 0.990 147 V HN 0.701 nan 8.190 nan 0.000 0.477 148 D N 1.903 122.519 120.400 0.360 0.000 2.262 148 D HA 0.103 4.729 4.640 -0.023 0.000 0.212 148 D C 0.921 177.366 176.300 0.242 0.000 0.964 148 D CA 0.891 55.093 54.000 0.336 0.000 0.875 148 D CB 0.726 41.688 40.800 0.270 0.000 0.996 148 D HN 0.565 nan 8.370 nan 0.000 0.497 149 S N -1.678 114.128 115.700 0.176 0.000 2.607 149 S HA 0.613 5.070 4.470 -0.023 0.000 0.273 149 S C -1.842 173.015 174.600 0.428 0.000 1.148 149 S CA -0.913 57.296 58.200 0.016 0.000 0.833 149 S CB 0.745 63.778 63.200 -0.279 0.000 1.130 149 S HN 0.199 nan 8.310 nan 0.000 0.470 150 W N 0.424 122.023 121.300 0.498 0.000 3.305 150 W HA 0.869 5.513 4.660 -0.025 0.000 0.398 150 W C 0.231 177.148 176.519 0.664 0.000 1.077 150 W CA -0.331 57.427 57.345 0.689 0.000 1.137 150 W CB -0.142 29.630 29.460 0.520 0.000 1.501 150 W HN 0.810 nan 8.180 nan 0.000 0.612 151 G N -0.219 109.053 108.800 0.786 0.000 3.345 151 G HA2 0.333 4.279 3.960 -0.023 0.000 0.202 151 G HA3 0.333 4.279 3.960 -0.023 0.000 0.202 151 G C 0.679 175.865 174.900 0.478 0.000 1.740 151 G CA 0.399 45.763 45.100 0.440 0.000 0.806 151 G HN 0.800 nan 8.290 nan 0.000 0.718 152 T N -2.939 111.846 114.554 0.385 0.000 3.081 152 T HA 0.205 4.541 4.350 -0.023 0.000 0.255 152 T C 0.107 175.045 174.700 0.396 0.000 1.113 152 T CA 0.382 62.682 62.100 0.333 0.000 1.082 152 T CB -0.124 68.876 68.868 0.221 0.000 0.939 152 T HN 0.243 nan 8.240 nan 0.000 0.506 153 Y N 1.686 122.174 120.300 0.314 0.000 2.331 153 Y HA 0.578 5.115 4.550 -0.022 0.000 0.334 153 Y C -0.249 175.692 175.900 0.069 0.000 0.960 153 Y CA -1.955 56.251 58.100 0.177 0.000 1.130 153 Y CB 1.364 39.912 38.460 0.147 0.000 1.164 153 Y HN -0.052 nan 8.280 nan 0.000 0.458 154 R N 7.616 127.559 120.500 -0.928 0.000 2.221 154 R HA 0.414 4.740 4.340 -0.023 0.000 0.327 154 R C -2.741 172.693 176.300 -1.442 0.000 1.033 154 R CA -1.924 53.360 56.100 -1.361 0.000 0.887 154 R CB 0.729 30.236 30.300 -1.322 0.000 1.057 154 R HN 0.445 nan 8.270 nan 0.000 0.455 155 P HA 0.030 nan 4.420 nan 0.000 0.269 155 P C -0.732 175.902 177.300 -1.110 0.000 1.263 155 P CA 0.096 62.593 63.100 -1.004 0.000 0.813 155 P CB 1.034 32.089 31.700 -1.074 0.000 0.868 156 T N 0.550 114.444 114.554 -1.101 0.000 2.905 156 T HA 0.877 5.213 4.350 -0.023 0.000 0.283 156 T C 0.224 174.255 174.700 -1.115 0.000 1.031 156 T CA -0.450 60.789 62.100 -1.436 0.000 1.002 156 T CB 2.221 70.425 68.868 -1.107 0.000 1.200 156 T HN 0.349 nan 8.240 nan 0.000 0.560 157 G N -0.174 108.033 108.800 -0.989 0.000 2.795 157 G HA2 0.466 4.412 3.960 -0.023 0.000 0.127 157 G HA3 0.466 4.412 3.960 -0.023 0.000 0.127 157 G C -1.015 173.865 174.900 -0.033 0.000 1.203 157 G CA -0.496 44.385 45.100 -0.366 0.000 1.145 157 G HN 0.840 nan 8.290 nan 0.000 0.580 158 T N 1.581 116.201 114.554 0.109 0.000 2.794 158 T HA 0.368 4.704 4.350 -0.023 0.000 0.304 158 T C -0.460 174.389 174.700 0.247 0.000 0.973 158 T CA -0.013 62.181 62.100 0.157 0.000 0.972 158 T CB 0.224 69.141 68.868 0.083 0.000 0.952 158 T HN 0.393 nan 8.240 nan 0.000 0.509 159 Y N 3.605 124.025 120.300 0.201 0.000 2.702 159 Y HA 0.077 4.613 4.550 -0.023 0.000 0.336 159 Y C 1.129 176.983 175.900 -0.076 0.000 1.235 159 Y CA 0.427 58.547 58.100 0.032 0.000 1.492 159 Y CB 0.555 39.050 38.460 0.058 0.000 1.308 159 Y HN 0.390 nan 8.280 nan 0.000 0.589 160 K N 3.743 123.562 120.400 -0.967 0.000 2.529 160 K HA 0.371 4.677 4.320 -0.023 0.000 0.215 160 K C 0.243 176.257 176.600 -0.976 0.000 1.286 160 K CA 0.607 56.444 56.287 -0.751 0.000 0.997 160 K CB 1.083 33.240 32.500 -0.571 0.000 1.063 160 K HN 0.977 nan 8.250 nan 0.000 0.590 161 G N 0.763 108.653 108.800 -1.516 0.000 2.320 161 G HA2 0.017 3.963 3.960 -0.023 0.000 0.274 161 G HA3 0.017 3.963 3.960 -0.023 0.000 0.274 161 G C -1.145 173.501 174.900 -0.424 0.000 1.324 161 G CA -0.209 44.443 45.100 -0.748 0.000 0.957 161 G HN 0.056 nan 8.290 nan 0.000 0.481 162 T N -3.166 111.347 114.554 -0.068 0.000 2.883 162 T HA 0.867 5.203 4.350 -0.023 0.000 0.296 162 T C -1.203 173.547 174.700 0.083 0.000 1.117 162 T CA -0.199 61.928 62.100 0.045 0.000 1.006 162 T CB 1.855 70.796 68.868 0.122 0.000 1.191 162 T HN 2.188 nan 8.240 nan 0.000 0.508 163 V N 1.163 121.150 119.914 0.122 0.000 2.777 163 V HA 0.699 4.805 4.120 -0.023 0.000 0.306 163 V C -1.917 174.256 176.094 0.132 0.000 1.112 163 V CA -0.936 61.410 62.300 0.077 0.000 0.917 163 V CB 2.081 33.892 31.823 -0.019 0.000 1.018 163 V HN 1.068 nan 8.190 nan 0.000 0.426 164 K N 3.882 124.322 120.400 0.068 0.000 2.183 164 K HA 0.825 5.132 4.320 -0.023 0.000 0.274 164 K C -0.537 176.092 176.600 0.047 0.000 1.009 164 K CA -0.148 56.198 56.287 0.098 0.000 0.888 164 K CB 1.746 34.281 32.500 0.059 0.000 1.078 164 K HN 0.641 nan 8.250 nan 0.000 0.459 165 S N 2.261 118.051 115.700 0.150 0.000 2.563 165 S HA 0.246 4.702 4.470 -0.023 0.000 0.279 165 S C -1.614 173.125 174.600 0.232 0.000 1.155 165 S CA -0.912 57.335 58.200 0.078 0.000 0.928 165 S CB 0.352 63.432 63.200 -0.201 0.000 1.107 165 S HN 0.801 nan 8.310 nan 0.000 0.462 166 D N 2.885 123.371 120.400 0.144 0.000 2.737 166 D HA -0.086 4.540 4.640 -0.023 0.000 0.238 166 D C 0.994 177.392 176.300 0.163 0.000 1.157 166 D CA 1.754 55.850 54.000 0.160 0.000 0.694 166 D CB -1.436 39.490 40.800 0.211 0.000 1.021 166 D HN 1.460 nan 8.370 nan 0.000 0.420 167 G N -1.321 107.547 108.800 0.113 0.000 2.196 167 G HA2 -0.095 3.851 3.960 -0.023 0.000 0.268 167 G HA3 -0.095 3.851 3.960 -0.023 0.000 0.268 167 G C 0.603 175.547 174.900 0.073 0.000 0.975 167 G CA 0.363 45.514 45.100 0.084 0.000 0.648 167 G HN 1.164 nan 8.290 nan 0.000 0.538 168 G N -1.910 106.949 108.800 0.099 0.000 2.605 168 G HA2 0.705 4.651 3.960 -0.023 0.000 0.296 168 G HA3 0.705 4.651 3.960 -0.023 0.000 0.296 168 G C -0.812 174.080 174.900 -0.014 0.000 1.304 168 G CA 0.289 45.381 45.100 -0.014 0.000 0.941 168 G HN 0.617 nan 8.290 nan 0.000 0.475 169 T N 0.912 115.395 114.554 -0.118 0.000 2.786 169 T HA 0.503 4.840 4.350 -0.023 0.000 0.283 169 T C -1.353 173.301 174.700 -0.077 0.000 0.992 169 T CA -0.039 62.062 62.100 0.001 0.000 0.954 169 T CB 0.662 69.555 68.868 0.041 0.000 0.934 169 T HN 0.315 nan 8.240 nan 0.000 0.440 170 Y N 1.376 121.770 120.300 0.157 0.000 2.377 170 Y HA 0.388 4.924 4.550 -0.023 0.000 0.339 170 Y C 0.651 176.623 175.900 0.119 0.000 1.011 170 Y CA -1.363 56.853 58.100 0.194 0.000 1.093 170 Y CB 0.878 39.520 38.460 0.302 0.000 1.201 170 Y HN 0.517 nan 8.280 nan 0.000 0.455 171 D N 3.105 123.627 120.400 0.203 0.000 2.313 171 D HA 0.325 4.951 4.640 -0.023 0.000 0.247 171 D C -0.242 175.946 176.300 -0.186 0.000 1.094 171 D CA 0.084 54.073 54.000 -0.019 0.000 0.925 171 D CB 1.636 42.373 40.800 -0.104 0.000 1.188 171 D HN 0.410 nan 8.370 nan 0.000 0.430 172 I N 1.791 122.100 120.570 -0.435 0.000 2.354 172 I HA 0.237 4.394 4.170 -0.023 0.000 0.292 172 I C -0.737 175.017 176.117 -0.605 0.000 0.989 172 I CA -0.696 60.387 61.300 -0.362 0.000 1.188 172 I CB 0.650 38.452 38.000 -0.329 0.000 1.342 172 I HN 0.161 nan 8.210 nan 0.000 0.457 173 Y N 2.754 123.062 120.300 0.013 0.000 2.562 173 Y HA 0.604 5.141 4.550 -0.022 0.000 0.343 173 Y C 0.378 176.323 175.900 0.076 0.000 1.025 173 Y CA -1.049 57.045 58.100 -0.010 0.000 1.082 173 Y CB 2.301 40.699 38.460 -0.104 0.000 1.264 173 Y HN 0.495 nan 8.280 nan 0.000 0.478 174 T N -1.268 113.418 114.554 0.221 0.000 2.879 174 T HA 0.710 5.047 4.350 -0.023 0.000 0.290 174 T C -0.863 173.945 174.700 0.180 0.000 0.993 174 T CA -0.779 61.453 62.100 0.219 0.000 0.975 174 T CB 1.124 70.048 68.868 0.094 0.000 0.981 174 T HN 0.692 nan 8.240 nan 0.000 0.439 175 T N 0.371 115.069 114.554 0.240 0.000 2.886 175 T HA 0.661 4.997 4.350 -0.023 0.000 0.292 175 T C -0.294 174.461 174.700 0.093 0.000 1.012 175 T CA -0.769 61.415 62.100 0.139 0.000 0.982 175 T CB 1.630 70.571 68.868 0.122 0.000 1.018 175 T HN 0.631 nan 8.240 nan 0.000 0.451 176 T N 2.458 117.030 114.554 0.029 0.000 2.867 176 T HA 0.671 5.007 4.350 -0.023 0.000 0.282 176 T C -0.120 174.459 174.700 -0.203 0.000 1.000 176 T CA -0.746 61.298 62.100 -0.092 0.000 1.042 176 T CB 1.180 70.026 68.868 -0.038 0.000 0.973 176 T HN 0.521 nan 8.240 nan 0.000 0.465 177 R N 0.729 120.900 120.500 -0.547 0.000 2.514 177 R HA 0.501 4.828 4.340 -0.023 0.000 0.301 177 R C -0.630 175.297 176.300 -0.621 0.000 0.962 177 R CA -0.486 55.256 56.100 -0.597 0.000 0.882 177 R CB 0.676 30.320 30.300 -1.094 0.000 1.143 177 R HN 0.693 nan 8.270 nan 0.000 0.452 178 Y N 0.368 120.526 120.300 -0.237 0.000 2.535 178 Y HA 0.348 4.884 4.550 -0.024 0.000 0.264 178 Y C 0.349 176.197 175.900 -0.087 0.000 1.087 178 Y CA 0.093 58.109 58.100 -0.139 0.000 1.285 178 Y CB 0.863 39.270 38.460 -0.088 0.000 1.200 178 Y HN 0.497 nan 8.280 nan 0.000 0.514 179 N N 0.431 119.161 118.700 0.050 0.000 2.673 179 N HA 0.538 5.264 4.740 -0.023 0.000 0.265 179 N C -1.191 174.358 175.510 0.066 0.000 1.709 179 N CA -0.071 53.012 53.050 0.055 0.000 0.792 179 N CB 0.655 39.184 38.487 0.070 0.000 1.286 179 N HN 0.092 nan 8.380 nan 0.000 0.506 180 A N 1.026 123.892 122.820 0.078 0.000 2.414 180 A HA 0.906 5.212 4.320 -0.023 0.000 0.278 180 A C -2.826 174.918 177.584 0.267 0.000 1.228 180 A CA -1.397 50.741 52.037 0.167 0.000 0.857 180 A CB 1.400 20.511 19.000 0.184 0.000 1.389 180 A HN 0.045 nan 8.150 nan 0.000 0.452 181 P HA 0.718 nan 4.420 nan 0.000 0.304 181 P C -0.163 177.212 177.300 0.125 0.000 1.381 181 P CA -0.199 62.992 63.100 0.152 0.000 0.995 181 P CB 2.255 34.034 31.700 0.131 0.000 1.194 182 S N 1.802 117.417 115.700 -0.142 0.000 6.814 182 S HA 0.093 4.550 4.470 -0.023 0.000 0.074 182 S C 0.047 174.280 174.600 -0.611 0.000 1.323 182 S CA -0.030 58.052 58.200 -0.197 0.000 1.268 182 S CB -0.815 62.306 63.200 -0.132 0.000 1.647 182 S HN 0.465 nan 8.310 nan 0.000 0.540 183 I N 0.000 120.101 120.570 -0.782 0.000 2.984 183 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 183 I CA 0.000 60.757 61.300 -0.905 0.000 1.566 183 I CB 0.000 36.958 38.000 -1.736 0.000 1.214 183 I HN 0.000 nan 8.210 nan 0.000 0.494