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 3dhh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFESKKPMRT WSHLAEMRKK PSEYDIVSRK LHYSTNNPDS PWELSPDSPM DATA SEQUENCE NLWYKQYRNA SPLKHDNWDA FTDPDQLVYR TYNLMQDGQE SYVQSLFDQF DATA SEQUENCE NEREHDQMVR EGWEHTMARC YSPLRYLFHC LQMSSAYVQQ MAPASTISNC DATA SEQUENCE CILQTADSLR WLTHTAYRTH ELSLTYPDAG LGEHERELWE KEPGWQGLRE DATA SEQUENCE LMEKQLTAFD WGEAFVSLNL VVKPMIVESI FKPLQQQAWE NNDTLLPLLI DATA SEQUENCE DSQLKDAERH SRWSKALVKH ALENPDNHAV IEGWIEKWRP LADRAAEAYL DATA SEQUENCE SMLSS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.427 174.600 -0.289 0.000 1.055 2 S CA 0.000 58.103 58.200 -0.161 0.000 1.107 2 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 3 F N 3.209 123.161 119.950 0.004 0.000 2.411 3 F HA 0.410 4.938 4.527 0.002 0.000 0.352 3 F C 0.707 176.510 175.800 0.005 0.000 1.123 3 F CA -0.579 57.424 58.000 0.005 0.000 1.044 3 F CB 1.503 40.506 39.000 0.005 0.000 1.135 3 F HN 0.609 nan 8.300 nan 0.000 0.461 4 E N 0.873 121.186 120.200 0.189 0.000 2.283 4 E HA 0.412 4.761 4.350 -0.002 0.000 0.267 4 E C -0.665 176.001 176.600 0.109 0.000 1.045 4 E CA -0.904 55.563 56.400 0.111 0.000 0.884 4 E CB 1.675 31.415 29.700 0.065 0.000 1.106 4 E HN 0.385 nan 8.360 nan 0.000 0.408 5 S N 0.865 116.606 115.700 0.070 0.000 2.523 5 S HA 0.199 4.668 4.470 -0.002 0.000 0.275 5 S C -0.789 173.838 174.600 0.045 0.000 1.281 5 S CA -0.490 57.740 58.200 0.050 0.000 1.050 5 S CB 0.122 63.342 63.200 0.034 0.000 0.937 5 S HN 0.424 nan 8.310 nan 0.000 0.492 6 K N 2.595 123.020 120.400 0.041 0.000 2.426 6 K HA 0.353 4.672 4.320 -0.002 0.000 0.251 6 K C -0.954 175.661 176.600 0.025 0.000 0.941 6 K CA -1.060 55.248 56.287 0.035 0.000 0.808 6 K CB 1.905 34.432 32.500 0.046 0.000 1.265 6 K HN 0.678 nan 8.250 nan 0.000 0.432 7 K N 0.766 121.178 120.400 0.020 0.000 2.126 7 K HA 0.386 4.704 4.320 -0.002 0.000 0.257 7 K C -2.411 174.197 176.600 0.012 0.000 1.007 7 K CA -1.368 54.926 56.287 0.012 0.000 0.928 7 K CB -0.226 32.279 32.500 0.007 0.000 1.013 7 K HN 0.132 nan 8.250 nan 0.000 0.473 8 P HA -0.040 nan 4.420 nan 0.000 0.265 8 P C -0.881 176.418 177.300 -0.002 0.000 1.187 8 P CA 0.367 63.469 63.100 0.004 0.000 0.766 8 P CB 0.422 32.119 31.700 -0.005 0.000 0.820 9 M N 1.994 121.595 119.600 0.000 0.000 2.342 9 M HA 0.285 4.764 4.480 -0.002 0.000 0.332 9 M C 1.633 177.904 176.300 -0.048 0.000 1.166 9 M CA -0.363 54.930 55.300 -0.012 0.000 1.086 9 M CB 1.353 33.960 32.600 0.011 0.000 1.541 9 M HN 0.313 nan 8.290 nan 0.000 0.462 10 R N -0.734 119.728 120.500 -0.064 0.000 2.276 10 R HA 0.135 4.473 4.340 -0.002 0.000 0.203 10 R C 0.629 176.829 176.300 -0.166 0.000 1.017 10 R CA 0.531 56.573 56.100 -0.097 0.000 1.010 10 R CB -0.124 30.128 30.300 -0.080 0.000 0.900 10 R HN 0.652 nan 8.270 nan 0.000 0.469 11 T N -1.415 113.033 114.554 -0.176 0.000 2.645 11 T HA 0.297 4.646 4.350 -0.002 0.000 0.300 11 T C -1.476 173.107 174.700 -0.196 0.000 1.210 11 T CA -1.003 60.910 62.100 -0.312 0.000 1.034 11 T CB 0.301 69.004 68.868 -0.275 0.000 1.537 11 T HN 0.308 nan 8.240 nan 0.000 0.492 12 W N 1.874 123.124 121.300 -0.083 0.000 2.209 12 W HA 0.191 4.849 4.660 -0.004 0.000 0.344 12 W C 2.119 178.601 176.519 -0.062 0.000 1.285 12 W CA -0.047 57.270 57.345 -0.046 0.000 1.267 12 W CB 0.353 29.798 29.460 -0.026 0.000 1.167 12 W HN 0.856 nan 8.180 nan 0.000 0.574 13 S N 0.358 116.237 115.700 0.299 0.000 2.387 13 S HA -0.384 4.084 4.470 -0.002 0.000 0.230 13 S C 1.423 176.121 174.600 0.164 0.000 1.035 13 S CA 1.943 60.250 58.200 0.179 0.000 1.014 13 S CB -0.989 62.308 63.200 0.161 0.000 0.836 13 S HN 0.769 nan 8.310 nan 0.000 0.466 14 H N 0.791 119.944 119.070 0.139 0.000 2.524 14 H HA 0.279 4.834 4.556 -0.003 0.000 0.282 14 H C 1.567 176.958 175.328 0.105 0.000 1.016 14 H CA 1.080 57.187 56.048 0.099 0.000 1.270 14 H CB -0.307 29.495 29.762 0.066 0.000 1.394 14 H HN 0.404 nan 8.280 nan 0.000 0.568 15 L N -0.071 120.983 121.223 -0.281 0.000 2.664 15 L HA 0.416 4.754 4.340 -0.002 0.000 0.233 15 L C 2.371 179.192 176.870 -0.082 0.000 1.113 15 L CA 0.340 55.055 54.840 -0.209 0.000 0.896 15 L CB 0.079 41.965 42.059 -0.289 0.000 1.163 15 L HN 0.437 nan 8.230 nan 0.000 0.497 16 A N 1.075 123.872 122.820 -0.039 0.000 2.076 16 A HA -0.182 4.136 4.320 -0.002 0.000 0.220 16 A C 2.129 179.708 177.584 -0.009 0.000 1.160 16 A CA 1.719 53.744 52.037 -0.020 0.000 0.653 16 A CB -0.221 18.784 19.000 0.008 0.000 0.801 16 A HN 0.503 nan 8.150 nan 0.000 0.455 17 E N -0.370 119.832 120.200 0.003 0.000 2.478 17 E HA 0.069 4.418 4.350 -0.002 0.000 0.194 17 E C 0.663 177.267 176.600 0.007 0.000 1.045 17 E CA -0.099 56.308 56.400 0.011 0.000 0.868 17 E CB -0.675 29.040 29.700 0.025 0.000 0.885 17 E HN 0.611 nan 8.360 nan 0.000 0.505 18 M N 1.667 121.266 119.600 -0.002 0.000 2.246 18 M HA 0.028 4.506 4.480 -0.002 0.000 0.327 18 M C 1.501 177.800 176.300 -0.001 0.000 1.090 18 M CA 0.264 55.564 55.300 0.001 0.000 1.087 18 M CB 0.744 33.339 32.600 -0.010 0.000 1.587 18 M HN -0.021 nan 8.290 nan 0.000 0.444 19 R N 2.170 122.673 120.500 0.005 0.000 2.061 19 R HA 0.006 4.345 4.340 -0.002 0.000 0.230 19 R C 0.200 176.498 176.300 -0.003 0.000 1.140 19 R CA 0.986 57.088 56.100 0.003 0.000 0.940 19 R CB -0.387 29.917 30.300 0.008 0.000 0.839 19 R HN 0.530 nan 8.270 nan 0.000 0.429 20 K N 1.919 122.318 120.400 -0.001 0.000 2.154 20 K HA 0.106 4.424 4.320 -0.002 0.000 0.264 20 K C -0.209 176.383 176.600 -0.014 0.000 1.008 20 K CA -0.480 55.804 56.287 -0.005 0.000 0.937 20 K CB 0.911 33.411 32.500 0.000 0.000 1.002 20 K HN -0.050 nan 8.250 nan 0.000 0.469 21 K N 3.099 123.488 120.400 -0.020 0.000 2.472 21 K HA 0.032 4.350 4.320 -0.002 0.000 0.280 21 K C -2.218 174.363 176.600 -0.031 0.000 1.028 21 K CA -1.198 55.070 56.287 -0.032 0.000 1.045 21 K CB 0.187 32.668 32.500 -0.033 0.000 0.902 21 K HN 0.200 nan 8.250 nan 0.000 0.478 22 P HA -0.069 nan 4.420 nan 0.000 0.264 22 P C -0.730 176.557 177.300 -0.022 0.000 1.183 22 P CA -0.020 63.056 63.100 -0.040 0.000 0.763 22 P CB 0.819 32.464 31.700 -0.092 0.000 0.807 23 S N 0.983 116.695 115.700 0.021 0.000 2.645 23 S HA 0.134 4.603 4.470 -0.002 0.000 0.266 23 S C 1.322 175.952 174.600 0.050 0.000 1.258 23 S CA -0.531 57.694 58.200 0.042 0.000 0.990 23 S CB 0.838 64.089 63.200 0.085 0.000 0.967 23 S HN 0.573 nan 8.310 nan 0.000 0.556 24 E N 0.029 120.264 120.200 0.059 0.000 2.065 24 E HA -0.286 4.063 4.350 -0.002 0.000 0.201 24 E C 1.748 178.407 176.600 0.100 0.000 1.016 24 E CA 1.786 58.226 56.400 0.067 0.000 0.818 24 E CB -0.394 29.351 29.700 0.076 0.000 0.749 24 E HN 0.812 nan 8.360 nan 0.000 0.453 25 Y N 1.913 122.226 120.300 0.021 0.000 2.114 25 Y HA -0.299 4.249 4.550 -0.003 0.000 0.282 25 Y C 1.937 177.857 175.900 0.034 0.000 1.165 25 Y CA 2.354 60.466 58.100 0.020 0.000 1.148 25 Y CB -0.288 38.171 38.460 -0.001 0.000 0.972 25 Y HN 0.124 nan 8.280 nan 0.000 0.504 26 D N 0.228 120.656 120.400 0.047 0.000 2.097 26 D HA -0.207 4.431 4.640 -0.002 0.000 0.195 26 D C 2.361 178.677 176.300 0.027 0.000 0.989 26 D CA 2.023 56.019 54.000 -0.007 0.000 0.827 26 D CB -0.455 40.379 40.800 0.057 0.000 0.966 26 D HN 0.470 nan 8.370 nan 0.000 0.456 27 I N 0.899 121.508 120.570 0.065 0.000 2.208 27 I HA -0.222 3.946 4.170 -0.002 0.000 0.245 27 I C 2.359 178.656 176.117 0.300 0.000 1.097 27 I CA 1.044 62.465 61.300 0.202 0.000 1.363 27 I CB -0.100 37.926 38.000 0.044 0.000 1.051 27 I HN -0.025 nan 8.210 nan 0.000 0.413 28 V N -4.372 115.597 119.914 0.091 0.000 3.650 28 V HA 0.194 4.313 4.120 -0.002 0.000 0.271 28 V C 1.497 177.544 176.094 -0.078 0.000 1.281 28 V CA 0.832 63.163 62.300 0.051 0.000 1.120 28 V CB 0.427 32.272 31.823 0.037 0.000 0.856 28 V HN 0.256 nan 8.190 nan 0.000 0.443 29 S N -0.463 115.116 115.700 -0.202 0.000 2.554 29 S HA 0.385 4.853 4.470 -0.002 0.000 0.227 29 S C 0.786 175.222 174.600 -0.274 0.000 1.050 29 S CA -0.338 57.658 58.200 -0.341 0.000 0.927 29 S CB 0.326 63.076 63.200 -0.750 0.000 0.859 29 S HN 0.530 nan 8.310 nan 0.000 0.494 30 R N 2.068 122.475 120.500 -0.155 0.000 2.312 30 R HA 0.397 4.736 4.340 -0.002 0.000 0.311 30 R C -0.435 175.789 176.300 -0.128 0.000 1.004 30 R CA -0.394 55.661 56.100 -0.074 0.000 0.902 30 R CB 0.492 30.856 30.300 0.107 0.000 1.073 30 R HN 0.111 nan 8.270 nan 0.000 0.457 31 K N 2.458 122.750 120.400 -0.181 0.000 3.393 31 K HA -0.171 4.147 4.320 -0.002 0.000 0.272 31 K C -0.143 176.289 176.600 -0.280 0.000 1.004 31 K CA 0.198 56.334 56.287 -0.252 0.000 0.764 31 K CB -0.796 31.482 32.500 -0.370 0.000 1.373 31 K HN 0.633 nan 8.250 nan 0.000 0.458 32 L N 0.294 121.365 121.223 -0.252 0.000 2.638 32 L HA 0.130 4.469 4.340 -0.002 0.000 0.232 32 L C 0.521 177.353 176.870 -0.063 0.000 1.099 32 L CA -0.504 54.228 54.840 -0.180 0.000 0.883 32 L CB 0.103 42.046 42.059 -0.193 0.000 1.136 32 L HN 0.268 nan 8.230 nan 0.000 0.492 33 H N 0.877 119.847 119.070 -0.166 0.000 3.004 33 H HA 0.043 4.598 4.556 -0.003 0.000 0.267 33 H C 0.583 175.753 175.328 -0.263 0.000 1.165 33 H CA -0.545 55.339 56.048 -0.275 0.000 1.450 33 H CB 0.113 29.706 29.762 -0.281 0.000 1.488 33 H HN 0.220 nan 8.280 nan 0.000 0.478 34 Y N 0.725 120.997 120.300 -0.047 0.000 2.509 34 Y HA -0.108 4.440 4.550 -0.003 0.000 0.293 34 Y C 2.007 177.780 175.900 -0.212 0.000 1.133 34 Y CA 0.501 58.535 58.100 -0.110 0.000 1.283 34 Y CB -0.318 38.092 38.460 -0.083 0.000 1.001 34 Y HN 0.400 nan 8.280 nan 0.000 0.555 35 S N 0.040 115.244 115.700 -0.826 0.000 2.537 35 S HA -0.168 4.301 4.470 -0.002 0.000 0.240 35 S C 1.520 175.769 174.600 -0.585 0.000 0.981 35 S CA 1.085 58.689 58.200 -0.994 0.000 0.948 35 S CB -1.299 60.747 63.200 -1.923 0.000 0.759 35 S HN 0.691 nan 8.310 nan 0.000 0.531 36 T N -1.796 112.562 114.554 -0.326 0.000 3.086 36 T HA 0.260 4.609 4.350 -0.002 0.000 0.250 36 T C 1.307 175.952 174.700 -0.092 0.000 1.074 36 T CA -0.154 61.842 62.100 -0.173 0.000 0.988 36 T CB -0.229 68.588 68.868 -0.084 0.000 0.988 36 T HN 0.233 nan 8.240 nan 0.000 0.530 37 N N 2.401 121.049 118.700 -0.087 0.000 2.171 37 N HA 0.007 4.745 4.740 -0.002 0.000 0.184 37 N C 0.469 175.961 175.510 -0.029 0.000 1.021 37 N CA 0.803 53.833 53.050 -0.033 0.000 0.854 37 N CB -0.293 38.191 38.487 -0.006 0.000 0.994 37 N HN 0.389 nan 8.380 nan 0.000 0.426 38 N N 0.932 119.602 118.700 -0.051 0.000 2.558 38 N HA 0.232 4.971 4.740 -0.002 0.000 0.242 38 N C -2.093 173.391 175.510 -0.044 0.000 0.979 38 N CA -1.996 51.034 53.050 -0.035 0.000 0.931 38 N CB 1.672 40.142 38.487 -0.027 0.000 1.122 38 N HN -0.134 nan 8.380 nan 0.000 0.508 39 P HA -0.100 nan 4.420 nan 0.000 0.217 39 P C 0.526 177.823 177.300 -0.004 0.000 1.148 39 P CA 1.128 64.224 63.100 -0.007 0.000 0.828 39 P CB 0.434 32.142 31.700 0.013 0.000 0.783 40 D N -1.220 119.180 120.400 -0.001 0.000 2.289 40 D HA -0.025 4.614 4.640 -0.002 0.000 0.207 40 D C -0.240 176.067 176.300 0.012 0.000 0.966 40 D CA 0.495 54.500 54.000 0.010 0.000 0.868 40 D CB 0.092 40.900 40.800 0.014 0.000 0.943 40 D HN 0.065 nan 8.370 nan 0.000 0.514 41 S N -1.214 114.482 115.700 -0.007 0.000 2.461 41 S HA 0.349 4.817 4.470 -0.002 0.000 0.216 41 S C -2.246 172.304 174.600 -0.083 0.000 1.201 41 S CA -1.159 57.038 58.200 -0.004 0.000 1.171 41 S CB 1.772 64.992 63.200 0.033 0.000 1.169 41 S HN -0.208 nan 8.310 nan 0.000 0.456 42 P HA -0.120 nan 4.420 nan 0.000 0.217 42 P C -0.276 176.653 177.300 -0.618 0.000 1.158 42 P CA 1.507 64.286 63.100 -0.535 0.000 0.887 42 P CB 0.081 31.331 31.700 -0.750 0.000 0.792 43 W N -1.446 119.811 121.300 -0.072 0.000 2.578 43 W HA 0.365 5.024 4.660 -0.001 0.000 0.346 43 W C 0.700 177.220 176.519 0.002 0.000 1.075 43 W CA -0.877 56.439 57.345 -0.049 0.000 1.233 43 W CB 0.484 29.874 29.460 -0.116 0.000 1.358 43 W HN -0.283 nan 8.180 nan 0.000 0.574 44 E N 2.616 122.995 120.200 0.298 0.000 2.346 44 E HA 0.281 4.630 4.350 -0.002 0.000 0.317 44 E C -1.021 175.645 176.600 0.111 0.000 1.404 44 E CA 0.339 56.830 56.400 0.151 0.000 1.534 44 E CB -0.712 29.054 29.700 0.110 0.000 1.309 44 E HN 0.377 nan 8.360 nan 0.000 0.499 45 L N -0.743 120.550 121.223 0.116 0.000 2.332 45 L HA 0.431 4.769 4.340 -0.002 0.000 0.242 45 L C 0.099 177.011 176.870 0.071 0.000 1.127 45 L CA -1.517 53.372 54.840 0.081 0.000 0.948 45 L CB 1.131 43.241 42.059 0.085 0.000 1.553 45 L HN -0.110 nan 8.230 nan 0.000 0.419 46 S N 0.538 116.272 115.700 0.057 0.000 2.546 46 S HA 0.081 4.550 4.470 -0.002 0.000 0.290 46 S C -1.787 172.853 174.600 0.067 0.000 1.290 46 S CA -0.783 57.448 58.200 0.052 0.000 1.069 46 S CB 0.675 63.900 63.200 0.042 0.000 0.846 46 S HN 0.286 nan 8.310 nan 0.000 0.495 47 P HA -0.017 nan 4.420 nan 0.000 0.223 47 P C -0.191 177.153 177.300 0.073 0.000 1.144 47 P CA 1.050 64.188 63.100 0.063 0.000 0.783 47 P CB 0.074 31.800 31.700 0.044 0.000 0.771 48 D N -1.736 118.704 120.400 0.066 0.000 2.388 48 D HA 0.028 4.667 4.640 -0.002 0.000 0.221 48 D C 0.249 176.597 176.300 0.081 0.000 1.133 48 D CA -0.046 53.996 54.000 0.071 0.000 0.831 48 D CB -0.131 40.701 40.800 0.053 0.000 0.962 48 D HN 0.106 nan 8.370 nan 0.000 0.502 49 S N 0.086 115.840 115.700 0.090 0.000 2.573 49 S HA 0.063 4.532 4.470 -0.002 0.000 0.277 49 S C -1.463 173.209 174.600 0.120 0.000 1.346 49 S CA -0.963 57.290 58.200 0.088 0.000 1.034 49 S CB 1.363 64.611 63.200 0.080 0.000 0.879 49 S HN -0.160 nan 8.310 nan 0.000 0.528 50 P HA -0.144 nan 4.420 nan 0.000 0.215 50 P C 1.528 178.962 177.300 0.224 0.000 1.157 50 P CA 1.208 64.393 63.100 0.141 0.000 0.874 50 P CB -0.040 31.712 31.700 0.086 0.000 0.790 51 M N -1.218 118.493 119.600 0.186 0.000 2.288 51 M HA -0.030 4.448 4.480 -0.002 0.000 0.266 51 M C 1.567 178.177 176.300 0.516 0.000 1.072 51 M CA 1.444 56.924 55.300 0.300 0.000 1.132 51 M CB -0.987 31.637 32.600 0.040 0.000 1.386 51 M HN -0.225 nan 8.290 nan 0.000 0.432 52 N N 0.226 119.163 118.700 0.395 0.000 2.104 52 N HA -0.136 4.602 4.740 -0.002 0.000 0.190 52 N C 1.668 177.362 175.510 0.307 0.000 1.024 52 N CA 1.538 54.800 53.050 0.353 0.000 0.853 52 N CB -0.471 38.150 38.487 0.224 0.000 1.008 52 N HN 0.399 nan 8.380 nan 0.000 0.424 53 L N -0.709 120.673 121.223 0.264 0.000 2.093 53 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 53 L C 2.455 179.464 176.870 0.232 0.000 1.085 53 L CA 0.751 55.708 54.840 0.195 0.000 0.755 53 L CB -0.377 41.773 42.059 0.150 0.000 0.904 53 L HN 0.356 nan 8.230 nan 0.000 0.435 54 W N 0.469 121.884 121.300 0.192 0.000 2.335 54 W HA -0.274 4.385 4.660 -0.003 0.000 0.311 54 W C 2.416 179.066 176.519 0.219 0.000 1.213 54 W CA 1.713 59.197 57.345 0.231 0.000 1.274 54 W CB -0.497 29.134 29.460 0.284 0.000 1.148 54 W HN 0.137 nan 8.180 nan 0.000 0.498 55 Y N 0.875 121.445 120.300 0.450 0.000 2.200 55 Y HA -0.169 4.379 4.550 -0.003 0.000 0.290 55 Y C 2.646 178.608 175.900 0.103 0.000 1.137 55 Y CA 2.221 60.491 58.100 0.284 0.000 1.163 55 Y CB -0.836 37.758 38.460 0.223 0.000 0.988 55 Y HN -0.119 nan 8.280 nan 0.000 0.518 56 K N -0.093 120.428 120.400 0.202 0.000 2.103 56 K HA -0.273 4.045 4.320 -0.002 0.000 0.207 56 K C 2.153 178.750 176.600 -0.005 0.000 1.048 56 K CA 1.761 58.096 56.287 0.081 0.000 0.930 56 K CB -0.186 32.352 32.500 0.063 0.000 0.716 56 K HN 0.421 nan 8.250 nan 0.000 0.444 57 Q N -0.222 119.506 119.800 -0.121 0.000 2.033 57 Q HA -0.138 4.201 4.340 -0.002 0.000 0.196 57 Q C 1.311 177.101 176.000 -0.350 0.000 0.970 57 Q CA 1.412 57.009 55.803 -0.344 0.000 0.828 57 Q CB 0.091 28.422 28.738 -0.678 0.000 0.895 57 Q HN 0.329 nan 8.270 nan 0.000 0.440 58 Y N -0.586 119.618 120.300 -0.160 0.000 2.510 58 Y HA 0.209 4.758 4.550 -0.002 0.000 0.273 58 Y C 2.154 178.085 175.900 0.052 0.000 1.119 58 Y CA 0.318 58.346 58.100 -0.121 0.000 1.286 58 Y CB 0.247 38.509 38.460 -0.331 0.000 1.061 58 Y HN 0.082 nan 8.280 nan 0.000 0.542 59 R N -0.013 120.586 120.500 0.165 0.000 2.064 59 R HA 0.011 4.349 4.340 -0.002 0.000 0.210 59 R C 1.459 177.911 176.300 0.253 0.000 1.221 59 R CA 0.742 56.979 56.100 0.227 0.000 1.055 59 R CB -0.095 30.215 30.300 0.017 0.000 0.946 59 R HN 0.117 nan 8.270 nan 0.000 0.459 60 N N 1.194 119.987 118.700 0.154 0.000 2.120 60 N HA -0.116 4.622 4.740 -0.002 0.000 0.188 60 N C 1.177 176.789 175.510 0.170 0.000 1.024 60 N CA 1.709 54.849 53.050 0.148 0.000 0.852 60 N CB -0.202 38.340 38.487 0.091 0.000 1.003 60 N HN 0.328 nan 8.380 nan 0.000 0.424 61 A N -0.252 122.646 122.820 0.130 0.000 2.307 61 A HA 0.164 4.482 4.320 -0.002 0.000 0.218 61 A C 0.869 178.545 177.584 0.154 0.000 1.228 61 A CA -0.253 51.849 52.037 0.109 0.000 0.857 61 A CB -0.219 18.802 19.000 0.035 0.000 0.897 61 A HN 0.161 nan 8.150 nan 0.000 0.495 62 S N 0.723 116.565 115.700 0.237 0.000 2.552 62 S HA 0.170 4.638 4.470 -0.002 0.000 0.289 62 S C -1.176 173.574 174.600 0.251 0.000 1.304 62 S CA -0.800 57.559 58.200 0.265 0.000 1.063 62 S CB 0.658 64.020 63.200 0.270 0.000 0.848 62 S HN 0.245 nan 8.310 nan 0.000 0.499 63 P HA 0.000 nan 4.420 nan 0.000 0.220 63 P C 0.158 177.531 177.300 0.121 0.000 1.148 63 P CA 0.372 63.537 63.100 0.109 0.000 0.803 63 P CB 0.024 31.704 31.700 -0.033 0.000 0.782 64 L N 0.496 121.859 121.223 0.232 0.000 2.385 64 L HA 0.172 4.511 4.340 -0.002 0.000 0.281 64 L C 0.108 177.315 176.870 0.562 0.000 1.106 64 L CA 0.459 55.489 54.840 0.318 0.000 0.856 64 L CB -0.401 41.820 42.059 0.270 0.000 1.186 64 L HN -0.208 nan 8.230 nan 0.000 0.453 65 K N 3.993 124.674 120.400 0.468 0.000 2.371 65 K HA 0.545 4.863 4.320 -0.002 0.000 0.251 65 K C -1.356 175.329 176.600 0.142 0.000 0.934 65 K CA -0.989 55.539 56.287 0.402 0.000 0.798 65 K CB 1.891 34.511 32.500 0.200 0.000 1.204 65 K HN 0.521 nan 8.250 nan 0.000 0.427 66 H N 1.672 120.595 119.070 -0.244 0.000 3.085 66 H HA 0.024 4.578 4.556 -0.002 0.000 0.356 66 H C -0.810 174.231 175.328 -0.478 0.000 1.178 66 H CA -0.516 55.105 56.048 -0.712 0.000 1.214 66 H CB 1.881 30.567 29.762 -1.793 0.000 1.881 66 H HN 0.809 nan 8.280 nan 0.000 0.538 67 D N 1.517 121.719 120.400 -0.329 0.000 2.355 67 D HA -0.068 4.571 4.640 -0.002 0.000 0.218 67 D C 0.195 176.533 176.300 0.063 0.000 1.004 67 D CA 0.394 54.336 54.000 -0.097 0.000 0.880 67 D CB 0.444 41.167 40.800 -0.129 0.000 0.911 67 D HN 0.209 nan 8.370 nan 0.000 0.528 68 N N -0.564 118.303 118.700 0.278 0.000 2.700 68 N HA 0.091 4.830 4.740 -0.002 0.000 0.242 68 N C -0.523 175.145 175.510 0.264 0.000 1.541 68 N CA -0.594 52.614 53.050 0.265 0.000 0.764 68 N CB -0.480 38.157 38.487 0.250 0.000 1.319 68 N HN 0.080 nan 8.380 nan 0.000 0.518 69 W N 0.305 121.740 121.300 0.226 0.000 2.364 69 W HA -0.081 4.578 4.660 -0.001 0.000 0.281 69 W C 1.511 178.038 176.519 0.014 0.000 1.219 69 W CA 0.260 57.649 57.345 0.074 0.000 1.220 69 W CB 0.318 29.781 29.460 0.005 0.000 1.127 69 W HN 0.322 nan 8.180 nan 0.000 0.556 70 D N -0.084 120.468 120.400 0.254 0.000 2.263 70 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 70 D C 2.088 178.448 176.300 0.101 0.000 0.971 70 D CA 1.352 55.431 54.000 0.131 0.000 0.867 70 D CB -0.258 40.592 40.800 0.084 0.000 0.929 70 D HN 0.172 nan 8.370 nan 0.000 0.492 71 A N 0.533 123.423 122.820 0.116 0.000 2.168 71 A HA -0.068 4.250 4.320 -0.002 0.000 0.215 71 A C 0.878 178.396 177.584 -0.110 0.000 1.152 71 A CA -0.243 51.843 52.037 0.082 0.000 0.716 71 A CB -0.592 18.563 19.000 0.258 0.000 0.794 71 A HN 0.171 nan 8.150 nan 0.000 0.465 72 F N 1.632 121.308 119.950 -0.457 0.000 2.602 72 F HA 0.311 4.836 4.527 -0.003 0.000 0.367 72 F C -0.073 175.671 175.800 -0.093 0.000 1.126 72 F CA 0.741 58.466 58.000 -0.458 0.000 1.321 72 F CB 0.502 39.318 39.000 -0.307 0.000 1.094 72 F HN -0.058 nan 8.300 nan 0.000 0.594 73 T N 5.719 119.587 114.554 -1.143 0.000 2.841 73 T HA 0.126 4.475 4.350 -0.002 0.000 0.285 73 T C -1.188 172.834 174.700 -1.130 0.000 0.991 73 T CA -0.669 60.963 62.100 -0.781 0.000 0.966 73 T CB 0.957 69.632 68.868 -0.321 0.000 0.962 73 T HN 0.590 nan 8.240 nan 0.000 0.438 74 D N 4.688 124.667 120.400 -0.701 0.000 2.472 74 D HA 0.041 4.680 4.640 -0.002 0.000 0.248 74 D C -0.913 175.194 176.300 -0.322 0.000 1.174 74 D CA -1.738 52.062 54.000 -0.334 0.000 0.883 74 D CB 1.112 41.821 40.800 -0.151 0.000 1.149 74 D HN 0.125 nan 8.370 nan 0.000 0.488 75 P HA -0.123 nan 4.420 nan 0.000 0.219 75 P C 0.258 177.498 177.300 -0.100 0.000 1.146 75 P CA 1.038 64.088 63.100 -0.083 0.000 0.808 75 P CB 0.321 32.044 31.700 0.039 0.000 0.779 76 D N -0.942 119.415 120.400 -0.071 0.000 2.347 76 D HA -0.011 4.627 4.640 -0.002 0.000 0.213 76 D C 0.522 176.718 176.300 -0.174 0.000 0.985 76 D CA 0.163 54.124 54.000 -0.065 0.000 0.879 76 D CB -0.343 40.475 40.800 0.029 0.000 0.919 76 D HN 0.091 nan 8.370 nan 0.000 0.526 77 Q N -0.187 119.368 119.800 -0.408 0.000 2.434 77 Q HA -0.205 4.134 4.340 -0.002 0.000 0.299 77 Q C -0.688 175.150 176.000 -0.271 0.000 1.286 77 Q CA 0.033 55.341 55.803 -0.825 0.000 0.872 77 Q CB -1.412 26.917 28.738 -0.681 0.000 1.193 77 Q HN 0.479 nan 8.270 nan 0.000 0.466 78 L N 0.419 121.612 121.223 -0.051 0.000 2.397 78 L HA 0.378 4.716 4.340 -0.002 0.000 0.271 78 L C 0.756 177.781 176.870 0.260 0.000 1.148 78 L CA -0.366 54.550 54.840 0.127 0.000 0.825 78 L CB 0.685 42.833 42.059 0.150 0.000 1.117 78 L HN 0.091 nan 8.230 nan 0.000 0.456 79 V N 0.038 120.087 119.914 0.225 0.000 3.158 79 V HA 0.262 4.381 4.120 -0.002 0.000 0.315 79 V C 0.619 176.838 176.094 0.210 0.000 1.148 79 V CA -0.655 61.771 62.300 0.210 0.000 1.042 79 V CB 1.312 33.248 31.823 0.188 0.000 1.101 79 V HN 0.708 nan 8.190 nan 0.000 0.448 80 Y N 0.750 121.088 120.300 0.063 0.000 2.128 80 Y HA -0.173 4.375 4.550 -0.002 0.000 0.284 80 Y C 2.872 178.845 175.900 0.123 0.000 1.154 80 Y CA 2.771 60.911 58.100 0.067 0.000 1.149 80 Y CB -0.065 38.408 38.460 0.020 0.000 0.976 80 Y HN 0.797 nan 8.280 nan 0.000 0.505 81 R N -0.223 120.422 120.500 0.241 0.000 2.083 81 R HA -0.185 4.153 4.340 -0.002 0.000 0.237 81 R C 2.194 178.523 176.300 0.048 0.000 1.137 81 R CA 2.425 58.603 56.100 0.130 0.000 0.951 81 R CB -0.686 29.703 30.300 0.147 0.000 0.851 81 R HN 0.573 nan 8.270 nan 0.000 0.434 82 T N -2.233 112.368 114.554 0.079 0.000 2.942 82 T HA -0.158 4.190 4.350 -0.002 0.000 0.265 82 T C 1.828 176.547 174.700 0.033 0.000 1.062 82 T CA 0.959 63.088 62.100 0.049 0.000 1.139 82 T CB -0.589 68.315 68.868 0.060 0.000 0.883 82 T HN 0.434 nan 8.240 nan 0.000 0.468 83 Y N 2.834 123.100 120.300 -0.056 0.000 2.128 83 Y HA -0.167 4.381 4.550 -0.002 0.000 0.284 83 Y C 2.100 177.923 175.900 -0.128 0.000 1.154 83 Y CA 1.897 59.948 58.100 -0.081 0.000 1.149 83 Y CB -0.730 37.673 38.460 -0.095 0.000 0.976 83 Y HN 0.280 nan 8.280 nan 0.000 0.505 84 N N -0.126 118.515 118.700 -0.098 0.000 2.244 84 N HA -0.159 4.580 4.740 -0.002 0.000 0.183 84 N C 1.787 177.200 175.510 -0.161 0.000 1.016 84 N CA 1.152 54.094 53.050 -0.181 0.000 0.866 84 N CB -0.183 38.175 38.487 -0.216 0.000 0.980 84 N HN 0.333 nan 8.380 nan 0.000 0.430 85 L N 0.589 121.745 121.223 -0.111 0.000 2.017 85 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 85 L C 2.562 179.363 176.870 -0.115 0.000 1.073 85 L CA 1.135 55.924 54.840 -0.085 0.000 0.745 85 L CB -0.382 41.648 42.059 -0.048 0.000 0.894 85 L HN 0.343 nan 8.230 nan 0.000 0.432 86 M N -0.830 118.679 119.600 -0.152 0.000 2.086 86 M HA -0.225 4.254 4.480 -0.002 0.000 0.261 86 M C 2.333 178.507 176.300 -0.211 0.000 1.067 86 M CA 1.700 56.900 55.300 -0.168 0.000 1.116 86 M CB -0.042 32.455 32.600 -0.171 0.000 1.348 86 M HN 0.198 nan 8.290 nan 0.000 0.407 87 Q N -0.012 119.585 119.800 -0.339 0.000 2.172 87 Q HA -0.156 4.183 4.340 -0.002 0.000 0.200 87 Q C 1.591 177.489 176.000 -0.170 0.000 0.964 87 Q CA 1.672 57.286 55.803 -0.316 0.000 0.855 87 Q CB -0.606 27.802 28.738 -0.550 0.000 0.918 87 Q HN 0.639 nan 8.270 nan 0.000 0.444 88 D N 0.221 120.533 120.400 -0.147 0.000 2.123 88 D HA -0.130 4.509 4.640 -0.002 0.000 0.196 88 D C 1.895 178.159 176.300 -0.060 0.000 0.992 88 D CA 1.601 55.551 54.000 -0.083 0.000 0.833 88 D CB -0.336 40.425 40.800 -0.065 0.000 0.954 88 D HN 0.296 nan 8.370 nan 0.000 0.455 89 G N -0.327 108.431 108.800 -0.069 0.000 2.421 89 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.216 89 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.216 89 G C 1.633 176.520 174.900 -0.022 0.000 1.171 89 G CA 0.598 45.668 45.100 -0.049 0.000 0.775 89 G HN 0.219 nan 8.290 nan 0.000 0.543 90 Q N 0.077 119.855 119.800 -0.037 0.000 2.079 90 Q HA -0.041 4.297 4.340 -0.002 0.000 0.200 90 Q C 2.548 178.576 176.000 0.046 0.000 0.974 90 Q CA 0.907 56.723 55.803 0.021 0.000 0.840 90 Q CB -0.279 28.454 28.738 -0.009 0.000 0.898 90 Q HN 0.399 nan 8.270 nan 0.000 0.430 91 E N 0.189 120.386 120.200 -0.004 0.000 2.106 91 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 91 E C 1.986 178.546 176.600 -0.067 0.000 0.984 91 E CA 0.630 57.016 56.400 -0.023 0.000 0.806 91 E CB -0.191 29.500 29.700 -0.015 0.000 0.750 91 E HN 0.161 nan 8.360 nan 0.000 0.458 92 S N 0.061 115.741 115.700 -0.033 0.000 2.359 92 S HA -0.225 4.244 4.470 -0.002 0.000 0.224 92 S C 2.032 176.617 174.600 -0.025 0.000 1.035 92 S CA 1.437 59.621 58.200 -0.028 0.000 1.018 92 S CB -0.412 62.786 63.200 -0.003 0.000 0.876 92 S HN 0.393 nan 8.310 nan 0.000 0.448 93 Y N 2.113 122.339 120.300 -0.124 0.000 2.128 93 Y HA -0.129 4.420 4.550 -0.002 0.000 0.284 93 Y C 2.205 177.970 175.900 -0.226 0.000 1.154 93 Y CA 1.850 59.868 58.100 -0.137 0.000 1.149 93 Y CB -0.912 37.474 38.460 -0.123 0.000 0.976 93 Y HN 0.123 nan 8.280 nan 0.000 0.505 94 V N 1.458 121.081 119.914 -0.486 0.000 2.343 94 V HA -0.360 3.758 4.120 -0.002 0.000 0.247 94 V C 2.456 177.989 176.094 -0.934 0.000 1.051 94 V CA 2.332 64.116 62.300 -0.860 0.000 1.036 94 V CB -1.024 30.328 31.823 -0.784 0.000 0.654 94 V HN 0.660 nan 8.190 nan 0.000 0.451 95 Q N 0.114 119.588 119.800 -0.544 0.000 2.124 95 Q HA -0.156 4.182 4.340 -0.002 0.000 0.202 95 Q C 2.039 177.924 176.000 -0.192 0.000 0.977 95 Q CA 2.500 58.096 55.803 -0.346 0.000 0.850 95 Q CB -0.867 27.771 28.738 -0.167 0.000 0.901 95 Q HN 0.455 nan 8.270 nan 0.000 0.429 96 S N 0.450 116.042 115.700 -0.179 0.000 2.383 96 S HA -0.000 4.468 4.470 -0.002 0.000 0.227 96 S C 1.757 176.324 174.600 -0.054 0.000 1.026 96 S CA 1.150 59.306 58.200 -0.073 0.000 0.981 96 S CB -0.306 62.875 63.200 -0.032 0.000 0.818 96 S HN 0.355 nan 8.310 nan 0.000 0.472 97 L N 0.124 121.209 121.223 -0.229 0.000 1.994 97 L HA -0.089 4.249 4.340 -0.002 0.000 0.208 97 L C 2.166 179.102 176.870 0.109 0.000 1.071 97 L CA 1.473 56.221 54.840 -0.154 0.000 0.745 97 L CB -0.640 41.076 42.059 -0.572 0.000 0.892 97 L HN 0.345 nan 8.230 nan 0.000 0.431 98 F N 0.163 120.035 119.950 -0.130 0.000 2.091 98 F HA -0.341 4.185 4.527 -0.002 0.000 0.299 98 F C 2.526 178.390 175.800 0.106 0.000 1.103 98 F CA 1.044 59.036 58.000 -0.014 0.000 1.228 98 F CB -0.296 38.668 39.000 -0.059 0.000 0.984 98 F HN 0.250 nan 8.300 nan 0.000 0.477 99 D N 0.279 120.842 120.400 0.273 0.000 2.092 99 D HA -0.221 4.417 4.640 -0.002 0.000 0.193 99 D C 2.025 178.437 176.300 0.186 0.000 0.994 99 D CA 1.372 55.492 54.000 0.200 0.000 0.828 99 D CB -0.283 40.593 40.800 0.126 0.000 0.963 99 D HN 0.074 nan 8.370 nan 0.000 0.450 100 Q N -0.677 119.239 119.800 0.193 0.000 2.079 100 Q HA -0.030 4.308 4.340 -0.002 0.000 0.200 100 Q C 2.149 178.233 176.000 0.140 0.000 0.974 100 Q CA 1.362 57.253 55.803 0.147 0.000 0.840 100 Q CB -0.721 28.096 28.738 0.132 0.000 0.898 100 Q HN 0.406 nan 8.270 nan 0.000 0.430 101 F N -0.125 119.862 119.950 0.061 0.000 2.186 101 F HA -0.113 4.412 4.527 -0.002 0.000 0.299 101 F C 2.119 177.982 175.800 0.106 0.000 1.090 101 F CA 1.189 59.230 58.000 0.068 0.000 1.307 101 F CB -0.262 38.722 39.000 -0.026 0.000 1.019 101 F HN 0.271 nan 8.300 nan 0.000 0.489 102 N N 0.190 119.050 118.700 0.267 0.000 2.142 102 N HA -0.186 4.553 4.740 -0.002 0.000 0.186 102 N C 1.782 177.361 175.510 0.115 0.000 1.023 102 N CA 1.308 54.464 53.050 0.178 0.000 0.852 102 N CB -0.047 38.541 38.487 0.169 0.000 0.998 102 N HN 0.055 nan 8.380 nan 0.000 0.424 103 E N 0.431 120.690 120.200 0.098 0.000 2.085 103 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 103 E C 1.774 178.390 176.600 0.027 0.000 0.994 103 E CA 0.980 57.412 56.400 0.053 0.000 0.801 103 E CB -0.164 29.561 29.700 0.042 0.000 0.743 103 E HN 0.447 nan 8.360 nan 0.000 0.453 104 R N 0.548 121.055 120.500 0.012 0.000 2.323 104 R HA 0.011 4.350 4.340 -0.002 0.000 0.198 104 R C 0.044 176.356 176.300 0.020 0.000 0.988 104 R CA 0.136 56.226 56.100 -0.017 0.000 1.041 104 R CB -0.008 30.232 30.300 -0.101 0.000 0.926 104 R HN 0.172 nan 8.270 nan 0.000 0.476 105 E N -0.634 119.601 120.200 0.059 0.000 2.389 105 E HA -0.304 4.045 4.350 -0.002 0.000 0.243 105 E C 0.582 177.237 176.600 0.091 0.000 1.154 105 E CA 0.443 56.879 56.400 0.060 0.000 0.723 105 E CB -1.173 28.534 29.700 0.011 0.000 1.261 105 E HN 0.512 nan 8.360 nan 0.000 0.390 106 H N 1.066 120.178 119.070 0.071 0.000 2.353 106 H HA -0.180 4.374 4.556 -0.002 0.000 0.298 106 H C 1.385 176.795 175.328 0.136 0.000 1.103 106 H CA 2.320 58.440 56.048 0.121 0.000 1.293 106 H CB 0.391 30.328 29.762 0.292 0.000 1.372 106 H HN 0.291 nan 8.280 nan 0.000 0.501 107 D N 0.615 121.152 120.400 0.229 0.000 2.178 107 D HA -0.123 4.515 4.640 -0.002 0.000 0.201 107 D C 2.402 178.798 176.300 0.160 0.000 0.980 107 D CA 0.749 54.886 54.000 0.228 0.000 0.842 107 D CB -0.360 40.600 40.800 0.267 0.000 0.948 107 D HN 0.552 nan 8.370 nan 0.000 0.472 108 Q N -0.633 119.189 119.800 0.036 0.000 2.234 108 Q HA -0.009 4.330 4.340 -0.002 0.000 0.206 108 Q C 1.654 177.673 176.000 0.033 0.000 0.980 108 Q CA 0.840 56.642 55.803 -0.003 0.000 0.869 108 Q CB 0.026 28.735 28.738 -0.049 0.000 0.912 108 Q HN 0.337 nan 8.270 nan 0.000 0.436 109 M N 0.324 119.905 119.600 -0.030 0.000 2.371 109 M HA 0.103 4.582 4.480 -0.002 0.000 0.246 109 M C 0.241 176.479 176.300 -0.103 0.000 1.103 109 M CA -0.237 55.021 55.300 -0.070 0.000 1.010 109 M CB 0.569 33.106 32.600 -0.106 0.000 1.457 109 M HN -0.029 nan 8.290 nan 0.000 0.486 110 V N -0.884 118.987 119.914 -0.073 0.000 3.185 110 V HA 0.271 4.389 4.120 -0.002 0.000 0.305 110 V C 0.589 176.653 176.094 -0.049 0.000 1.090 110 V CA -0.967 61.271 62.300 -0.103 0.000 1.107 110 V CB 0.514 32.352 31.823 0.024 0.000 1.061 110 V HN 0.383 nan 8.190 nan 0.000 0.480 111 R N 1.099 121.535 120.500 -0.106 0.000 2.679 111 R HA 0.060 4.399 4.340 -0.002 0.000 0.268 111 R C 0.417 176.731 176.300 0.023 0.000 1.044 111 R CA -0.051 56.014 56.100 -0.059 0.000 1.105 111 R CB 0.316 30.553 30.300 -0.104 0.000 0.989 111 R HN 1.048 nan 8.270 nan 0.000 0.447 112 E N 1.960 122.174 120.200 0.024 0.000 2.608 112 E HA -0.077 4.272 4.350 -0.002 0.000 0.259 112 E C 0.730 177.368 176.600 0.063 0.000 0.951 112 E CA 1.633 58.059 56.400 0.043 0.000 0.945 112 E CB 0.067 29.791 29.700 0.039 0.000 0.916 112 E HN 0.753 nan 8.360 nan 0.000 0.477 113 G N 4.497 113.322 108.800 0.043 0.000 2.199 113 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.254 113 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.254 113 G C 0.739 175.669 174.900 0.050 0.000 0.982 113 G CA 0.302 45.457 45.100 0.092 0.000 0.632 113 G HN 0.733 nan 8.290 nan 0.000 0.529 114 W N 2.065 123.259 121.300 -0.176 0.000 2.374 114 W HA -0.113 4.545 4.660 -0.003 0.000 0.288 114 W C 2.259 178.634 176.519 -0.241 0.000 1.218 114 W CA 1.822 59.070 57.345 -0.162 0.000 1.245 114 W CB 0.097 29.474 29.460 -0.138 0.000 1.126 114 W HN 0.580 nan 8.180 nan 0.000 0.545 115 E N -0.085 119.803 120.200 -0.520 0.000 2.160 115 E HA -0.291 4.058 4.350 -0.002 0.000 0.195 115 E C 1.578 177.866 176.600 -0.521 0.000 0.991 115 E CA 1.560 57.531 56.400 -0.715 0.000 0.810 115 E CB -1.279 27.689 29.700 -1.221 0.000 0.742 115 E HN 0.393 nan 8.360 nan 0.000 0.466 116 H N 0.984 119.904 119.070 -0.250 0.000 2.363 116 H HA 0.033 4.587 4.556 -0.002 0.000 0.301 116 H C 2.089 177.312 175.328 -0.175 0.000 1.074 116 H CA 1.906 57.859 56.048 -0.158 0.000 1.354 116 H CB -0.476 29.228 29.762 -0.097 0.000 1.397 116 H HN 0.249 nan 8.280 nan 0.000 0.516 117 T N 1.791 116.252 114.554 -0.154 0.000 2.746 117 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 117 T C 2.232 176.698 174.700 -0.389 0.000 1.039 117 T CA 0.995 62.932 62.100 -0.271 0.000 1.142 117 T CB -0.054 68.612 68.868 -0.335 0.000 0.866 117 T HN 0.140 nan 8.240 nan 0.000 0.444 118 M N 1.283 120.513 119.600 -0.617 0.000 2.086 118 M HA 0.009 4.488 4.480 -0.002 0.000 0.261 118 M C 2.887 179.174 176.300 -0.021 0.000 1.067 118 M CA 1.533 56.615 55.300 -0.363 0.000 1.116 118 M CB -1.527 30.796 32.600 -0.462 0.000 1.348 118 M HN 0.322 nan 8.290 nan 0.000 0.407 119 A N -0.340 122.458 122.820 -0.037 0.000 1.978 119 A HA -0.199 4.119 4.320 -0.002 0.000 0.220 119 A C 2.416 180.091 177.584 0.152 0.000 1.170 119 A CA 1.884 53.965 52.037 0.072 0.000 0.636 119 A CB -0.647 18.394 19.000 0.068 0.000 0.810 119 A HN 0.503 nan 8.150 nan 0.000 0.448 120 R N -1.553 119.036 120.500 0.149 0.000 2.128 120 R HA 0.023 4.362 4.340 -0.002 0.000 0.211 120 R C 1.335 177.896 176.300 0.434 0.000 1.067 120 R CA 1.427 57.682 56.100 0.257 0.000 1.010 120 R CB -0.029 30.356 30.300 0.142 0.000 0.922 120 R HN 0.534 nan 8.270 nan 0.000 0.457 121 C N -0.805 118.666 119.300 0.286 0.000 3.065 121 C HA 0.239 4.698 4.460 -0.002 0.000 0.285 121 C C 1.539 176.885 174.990 0.594 0.000 1.257 121 C CA -0.578 58.640 59.018 0.334 0.000 1.691 121 C CB -0.560 27.178 27.740 -0.004 0.000 2.089 121 C HN 0.562 nan 8.230 nan 0.000 0.630 122 Y N 1.852 122.328 120.300 0.294 0.000 2.678 122 Y HA 0.047 4.595 4.550 -0.002 0.000 0.274 122 Y C 2.506 178.507 175.900 0.169 0.000 1.114 122 Y CA 1.430 59.667 58.100 0.228 0.000 1.274 122 Y CB -0.336 38.188 38.460 0.106 0.000 1.438 122 Y HN 0.151 nan 8.280 nan 0.000 0.493 123 S N 0.555 116.290 115.700 0.058 0.000 2.402 123 S HA -0.023 4.446 4.470 -0.002 0.000 0.229 123 S C -0.927 173.554 174.600 -0.198 0.000 1.021 123 S CA 0.856 58.990 58.200 -0.110 0.000 0.974 123 S CB -1.648 61.582 63.200 0.050 0.000 0.800 123 S HN 0.375 nan 8.310 nan 0.000 0.484 124 P HA 0.134 nan 4.420 nan 0.000 0.234 124 P C 1.123 178.017 177.300 -0.677 0.000 1.167 124 P CA 0.428 63.245 63.100 -0.473 0.000 0.763 124 P CB -0.260 30.861 31.700 -0.966 0.000 0.835 125 L N -0.024 120.887 121.223 -0.520 0.000 2.261 125 L HA -0.191 4.148 4.340 -0.002 0.000 0.216 125 L C 2.693 179.095 176.870 -0.781 0.000 1.114 125 L CA 1.266 55.692 54.840 -0.690 0.000 0.777 125 L CB -0.695 40.887 42.059 -0.794 0.000 0.910 125 L HN 0.091 nan 8.230 nan 0.000 0.440 126 R N -0.630 119.551 120.500 -0.533 0.000 2.127 126 R HA -0.233 4.106 4.340 -0.002 0.000 0.238 126 R C 1.977 177.927 176.300 -0.582 0.000 1.134 126 R CA 1.791 57.640 56.100 -0.418 0.000 0.975 126 R CB -0.832 29.212 30.300 -0.427 0.000 0.865 126 R HN 0.236 nan 8.270 nan 0.000 0.447 127 Y N 0.899 120.780 120.300 -0.698 0.000 2.163 127 Y HA -0.135 4.414 4.550 -0.002 0.000 0.288 127 Y C 2.293 177.656 175.900 -0.896 0.000 1.136 127 Y CA 1.219 58.712 58.100 -1.011 0.000 1.147 127 Y CB -0.462 36.784 38.460 -2.022 0.000 0.987 127 Y HN 0.062 nan 8.280 nan 0.000 0.509 128 L N -0.652 120.109 121.223 -0.770 0.000 2.017 128 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 128 L C 2.024 178.877 176.870 -0.027 0.000 1.073 128 L CA 1.723 56.372 54.840 -0.318 0.000 0.745 128 L CB -0.968 40.984 42.059 -0.179 0.000 0.894 128 L HN 0.221 nan 8.230 nan 0.000 0.432 129 F N -1.398 118.538 119.950 -0.024 0.000 2.171 129 F HA -0.259 4.267 4.527 -0.002 0.000 0.300 129 F C 2.563 178.371 175.800 0.014 0.000 1.090 129 F CA 1.028 59.078 58.000 0.082 0.000 1.293 129 F CB -0.413 38.695 39.000 0.180 0.000 1.013 129 F HN 0.302 nan 8.300 nan 0.000 0.486 130 H N -0.389 118.699 119.070 0.031 0.000 2.423 130 H HA -0.139 4.416 4.556 -0.002 0.000 0.297 130 H C 2.113 177.436 175.328 -0.007 0.000 1.075 130 H CA 1.492 57.520 56.048 -0.034 0.000 1.342 130 H CB -0.456 29.227 29.762 -0.130 0.000 1.395 130 H HN 0.215 nan 8.280 nan 0.000 0.530 131 C N -0.007 119.279 119.300 -0.023 0.000 2.429 131 C HA -0.100 4.359 4.460 -0.002 0.000 0.277 131 C C 2.862 177.835 174.990 -0.029 0.000 1.262 131 C CA 0.918 59.929 59.018 -0.013 0.000 1.733 131 C CB -1.095 26.709 27.740 0.107 0.000 2.010 131 C HN 0.554 nan 8.230 nan 0.000 0.483 132 L N 0.268 121.509 121.223 0.030 0.000 2.083 132 L HA -0.218 4.120 4.340 -0.002 0.000 0.209 132 L C 2.742 179.566 176.870 -0.077 0.000 1.083 132 L CA 1.564 56.413 54.840 0.014 0.000 0.752 132 L CB -0.905 41.215 42.059 0.101 0.000 0.899 132 L HN 0.483 nan 8.230 nan 0.000 0.433 133 Q N 0.296 120.022 119.800 -0.125 0.000 2.020 133 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 133 Q C 2.375 178.260 176.000 -0.191 0.000 0.982 133 Q CA 1.804 57.498 55.803 -0.181 0.000 0.838 133 Q CB -0.053 28.563 28.738 -0.204 0.000 0.899 133 Q HN 0.445 nan 8.270 nan 0.000 0.423 134 M N -0.438 118.995 119.600 -0.278 0.000 2.108 134 M HA -0.179 4.300 4.480 -0.002 0.000 0.261 134 M C 2.503 178.775 176.300 -0.046 0.000 1.066 134 M CA 1.556 56.747 55.300 -0.182 0.000 1.107 134 M CB -0.247 32.231 32.600 -0.202 0.000 1.356 134 M HN 0.180 nan 8.290 nan 0.000 0.406 135 S N -0.280 115.395 115.700 -0.043 0.000 2.368 135 S HA -0.117 4.351 4.470 -0.002 0.000 0.224 135 S C 1.953 176.587 174.600 0.057 0.000 1.029 135 S CA 1.707 59.917 58.200 0.017 0.000 0.988 135 S CB -0.132 63.050 63.200 -0.030 0.000 0.838 135 S HN 0.443 nan 8.310 nan 0.000 0.462 136 S N 1.615 117.315 115.700 0.000 0.000 2.370 136 S HA -0.074 4.394 4.470 -0.002 0.000 0.226 136 S C 2.186 176.792 174.600 0.010 0.000 1.033 136 S CA 1.143 59.347 58.200 0.005 0.000 1.011 136 S CB -0.695 62.464 63.200 -0.069 0.000 0.852 136 S HN 0.696 nan 8.310 nan 0.000 0.457 137 A N 0.372 123.190 122.820 -0.002 0.000 1.933 137 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 137 A C 1.931 179.542 177.584 0.046 0.000 1.175 137 A CA 1.484 53.521 52.037 0.001 0.000 0.628 137 A CB -0.909 18.086 19.000 -0.008 0.000 0.814 137 A HN 0.602 nan 8.150 nan 0.000 0.444 138 Y N 0.579 120.878 120.300 -0.002 0.000 2.145 138 Y HA -0.191 4.358 4.550 -0.002 0.000 0.286 138 Y C 2.354 178.292 175.900 0.063 0.000 1.145 138 Y CA 2.028 60.151 58.100 0.038 0.000 1.148 138 Y CB -0.107 38.392 38.460 0.065 0.000 0.981 138 Y HN 0.093 nan 8.280 nan 0.000 0.507 139 V N 1.087 121.019 119.914 0.030 0.000 2.343 139 V HA -0.336 3.782 4.120 -0.002 0.000 0.247 139 V C 2.448 178.499 176.094 -0.071 0.000 1.051 139 V CA 2.092 64.403 62.300 0.019 0.000 1.036 139 V CB -0.979 30.971 31.823 0.212 0.000 0.654 139 V HN 0.488 nan 8.190 nan 0.000 0.451 140 Q N 1.365 121.128 119.800 -0.061 0.000 2.062 140 Q HA -0.323 4.016 4.340 -0.002 0.000 0.209 140 Q C 2.349 178.289 176.000 -0.100 0.000 0.996 140 Q CA 2.922 58.672 55.803 -0.089 0.000 0.859 140 Q CB -0.376 28.317 28.738 -0.074 0.000 0.920 140 Q HN 0.907 nan 8.270 nan 0.000 0.415 141 Q N -1.753 117.970 119.800 -0.129 0.000 2.297 141 Q HA -0.073 4.266 4.340 -0.002 0.000 0.204 141 Q C 1.588 177.528 176.000 -0.101 0.000 0.962 141 Q CA 0.933 56.686 55.803 -0.083 0.000 0.879 141 Q CB -0.010 28.700 28.738 -0.047 0.000 0.947 141 Q HN 0.299 nan 8.270 nan 0.000 0.462 142 M N 0.572 119.995 119.600 -0.296 0.000 2.516 142 M HA 0.314 4.793 4.480 -0.002 0.000 0.259 142 M C 0.766 176.832 176.300 -0.390 0.000 1.146 142 M CA -0.019 55.075 55.300 -0.344 0.000 1.122 142 M CB -0.290 32.039 32.600 -0.451 0.000 1.341 142 M HN 0.188 nan 8.290 nan 0.000 0.478 143 A N 3.056 125.626 122.820 -0.418 0.000 2.498 143 A HA 0.237 4.555 4.320 -0.002 0.000 0.239 143 A C -1.459 175.666 177.584 -0.765 0.000 1.068 143 A CA -0.624 50.929 52.037 -0.807 0.000 0.766 143 A CB -0.465 18.199 19.000 -0.560 0.000 1.003 143 A HN 0.208 nan 8.150 nan 0.000 0.497 144 P HA 0.255 nan 4.420 nan 0.000 0.257 144 P C -0.142 177.017 177.300 -0.235 0.000 1.325 144 P CA 0.978 63.699 63.100 -0.631 0.000 0.850 144 P CB 0.082 31.314 31.700 -0.780 0.000 1.324 145 A N -0.215 122.468 122.820 -0.228 0.000 2.486 145 A HA 0.487 4.805 4.320 -0.002 0.000 0.300 145 A C 1.202 178.563 177.584 -0.372 0.000 1.048 145 A CA -0.171 51.774 52.037 -0.153 0.000 0.696 145 A CB 0.930 19.903 19.000 -0.046 0.000 1.278 145 A HN -0.039 nan 8.150 nan 0.000 0.405 146 S N 0.681 115.998 115.700 -0.639 0.000 2.399 146 S HA -0.189 4.279 4.470 -0.002 0.000 0.231 146 S C 1.722 176.127 174.600 -0.326 0.000 1.022 146 S CA 2.218 59.989 58.200 -0.716 0.000 0.983 146 S CB -1.094 61.729 63.200 -0.629 0.000 0.803 146 S HN 1.422 nan 8.310 nan 0.000 0.480 147 T N 1.241 115.696 114.554 -0.166 0.000 2.833 147 T HA 0.063 4.412 4.350 -0.002 0.000 0.269 147 T C 1.796 176.573 174.700 0.128 0.000 1.054 147 T CA 1.184 63.295 62.100 0.019 0.000 1.135 147 T CB -0.804 68.149 68.868 0.142 0.000 0.869 147 T HN 0.475 nan 8.240 nan 0.000 0.466 148 I N 1.317 121.880 120.570 -0.012 0.000 2.193 148 I HA -0.110 4.059 4.170 -0.002 0.000 0.240 148 I C 2.965 178.857 176.117 -0.375 0.000 1.084 148 I CA 1.037 62.155 61.300 -0.303 0.000 1.365 148 I CB -0.577 37.123 38.000 -0.500 0.000 1.064 148 I HN 0.216 nan 8.210 nan 0.000 0.410 149 S N 0.826 116.361 115.700 -0.276 0.000 2.387 149 S HA -0.208 4.260 4.470 -0.002 0.000 0.230 149 S C 1.699 176.158 174.600 -0.235 0.000 1.035 149 S CA 1.710 59.785 58.200 -0.208 0.000 1.014 149 S CB -0.675 62.486 63.200 -0.066 0.000 0.836 149 S HN 0.474 nan 8.310 nan 0.000 0.466 150 N N 0.206 118.771 118.700 -0.225 0.000 2.120 150 N HA -0.113 4.626 4.740 -0.002 0.000 0.188 150 N C 1.813 177.163 175.510 -0.267 0.000 1.024 150 N CA 1.388 54.324 53.050 -0.190 0.000 0.852 150 N CB -0.294 38.124 38.487 -0.115 0.000 1.003 150 N HN 0.374 nan 8.380 nan 0.000 0.424 151 C N 0.551 119.594 119.300 -0.430 0.000 2.413 151 C HA -0.143 4.316 4.460 -0.002 0.000 0.276 151 C C 3.037 177.610 174.990 -0.695 0.000 1.248 151 C CA 0.281 58.820 59.018 -0.799 0.000 1.742 151 C CB -1.103 25.602 27.740 -1.725 0.000 2.017 151 C HN 0.615 nan 8.230 nan 0.000 0.481 152 C N 0.509 119.470 119.300 -0.565 0.000 2.440 152 C HA -0.057 4.402 4.460 -0.002 0.000 0.278 152 C C 2.474 177.354 174.990 -0.184 0.000 1.295 152 C CA 0.718 59.594 59.018 -0.237 0.000 1.738 152 C CB -1.358 26.303 27.740 -0.131 0.000 1.987 152 C HN 0.579 nan 8.230 nan 0.000 0.492 153 I N 0.949 121.398 120.570 -0.201 0.000 2.163 153 I HA -0.232 3.937 4.170 -0.002 0.000 0.243 153 I C 2.398 178.377 176.117 -0.230 0.000 1.085 153 I CA 1.671 62.866 61.300 -0.175 0.000 1.347 153 I CB -0.479 37.428 38.000 -0.156 0.000 1.044 153 I HN 0.313 nan 8.210 nan 0.000 0.408 154 L N -0.006 121.044 121.223 -0.289 0.000 2.093 154 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 154 L C 2.677 179.441 176.870 -0.177 0.000 1.085 154 L CA 1.296 55.895 54.840 -0.401 0.000 0.755 154 L CB -0.675 41.167 42.059 -0.362 0.000 0.904 154 L HN 0.370 nan 8.230 nan 0.000 0.435 155 Q N -0.063 119.647 119.800 -0.150 0.000 2.124 155 Q HA -0.191 4.147 4.340 -0.002 0.000 0.202 155 Q C 2.054 177.886 176.000 -0.280 0.000 0.977 155 Q CA 2.183 57.821 55.803 -0.275 0.000 0.850 155 Q CB 0.028 28.601 28.738 -0.275 0.000 0.901 155 Q HN 0.443 nan 8.270 nan 0.000 0.429 156 T N 0.639 115.074 114.554 -0.199 0.000 2.684 156 T HA -0.172 4.176 4.350 -0.002 0.000 0.267 156 T C 1.812 176.412 174.700 -0.166 0.000 1.036 156 T CA 1.397 63.395 62.100 -0.170 0.000 1.148 156 T CB -0.492 68.303 68.868 -0.122 0.000 0.863 156 T HN 0.486 nan 8.240 nan 0.000 0.436 157 A N 2.108 124.839 122.820 -0.148 0.000 1.908 157 A HA -0.187 4.131 4.320 -0.002 0.000 0.218 157 A C 2.105 179.643 177.584 -0.077 0.000 1.181 157 A CA 1.874 53.858 52.037 -0.088 0.000 0.627 157 A CB -0.732 18.206 19.000 -0.104 0.000 0.818 157 A HN 0.373 nan 8.150 nan 0.000 0.445 158 D N -0.036 120.308 120.400 -0.092 0.000 2.149 158 D HA -0.085 4.554 4.640 -0.002 0.000 0.198 158 D C 2.271 178.137 176.300 -0.723 0.000 0.990 158 D CA 1.561 55.418 54.000 -0.238 0.000 0.839 158 D CB -0.365 40.414 40.800 -0.036 0.000 0.948 158 D HN 0.411 nan 8.370 nan 0.000 0.460 159 S N 0.545 115.866 115.700 -0.631 0.000 2.368 159 S HA -0.116 4.352 4.470 -0.002 0.000 0.224 159 S C 1.857 176.298 174.600 -0.265 0.000 1.029 159 S CA 0.302 58.143 58.200 -0.599 0.000 0.988 159 S CB -0.236 62.761 63.200 -0.339 0.000 0.838 159 S HN 0.161 nan 8.310 nan 0.000 0.462 160 L N 2.450 123.577 121.223 -0.161 0.000 2.083 160 L HA -0.011 4.328 4.340 -0.002 0.000 0.209 160 L C 2.309 179.138 176.870 -0.069 0.000 1.083 160 L CA 1.654 56.465 54.840 -0.049 0.000 0.752 160 L CB -0.641 41.404 42.059 -0.023 0.000 0.899 160 L HN 0.174 nan 8.230 nan 0.000 0.433 161 R N -1.318 119.099 120.500 -0.139 0.000 2.083 161 R HA -0.229 4.109 4.340 -0.002 0.000 0.237 161 R C 2.114 178.279 176.300 -0.225 0.000 1.137 161 R CA 2.243 58.233 56.100 -0.184 0.000 0.951 161 R CB -0.519 29.706 30.300 -0.125 0.000 0.851 161 R HN 0.466 nan 8.270 nan 0.000 0.434 162 W N 0.775 121.902 121.300 -0.288 0.000 2.381 162 W HA -0.124 4.534 4.660 -0.002 0.000 0.301 162 W C 2.001 178.502 176.519 -0.029 0.000 1.205 162 W CA 0.087 57.267 57.345 -0.275 0.000 1.285 162 W CB -1.268 27.788 29.460 -0.674 0.000 1.133 162 W HN 0.213 nan 8.180 nan 0.000 0.521 163 L N 0.879 122.264 121.223 0.270 0.000 2.042 163 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 163 L C 2.054 179.031 176.870 0.179 0.000 1.076 163 L CA 2.564 57.571 54.840 0.279 0.000 0.749 163 L CB -1.348 40.812 42.059 0.169 0.000 0.893 163 L HN -0.133 nan 8.230 nan 0.000 0.432 164 T N -1.286 113.332 114.554 0.106 0.000 2.777 164 T HA -0.136 4.212 4.350 -0.002 0.000 0.266 164 T C 1.753 176.614 174.700 0.267 0.000 1.040 164 T CA 1.361 63.533 62.100 0.119 0.000 1.141 164 T CB -0.462 68.433 68.868 0.046 0.000 0.868 164 T HN 0.443 nan 8.240 nan 0.000 0.444 165 H N 1.460 120.711 119.070 0.300 0.000 2.319 165 H HA -0.055 4.500 4.556 -0.002 0.000 0.297 165 H C 2.607 178.175 175.328 0.401 0.000 1.097 165 H CA 1.740 58.031 56.048 0.405 0.000 1.285 165 H CB -1.034 28.969 29.762 0.402 0.000 1.368 165 H HN 0.331 nan 8.280 nan 0.000 0.495 166 T N 0.904 115.734 114.554 0.459 0.000 2.708 166 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 166 T C 2.357 177.166 174.700 0.181 0.000 1.037 166 T CA 1.357 63.607 62.100 0.250 0.000 1.146 166 T CB -0.499 68.426 68.868 0.095 0.000 0.865 166 T HN 0.465 nan 8.240 nan 0.000 0.435 167 A N 0.754 123.671 122.820 0.162 0.000 1.865 167 A HA -0.143 4.175 4.320 -0.002 0.000 0.217 167 A C 2.111 179.799 177.584 0.173 0.000 1.191 167 A CA 1.787 53.892 52.037 0.113 0.000 0.623 167 A CB -1.211 17.832 19.000 0.072 0.000 0.826 167 A HN 0.566 nan 8.150 nan 0.000 0.444 168 Y N 0.277 120.656 120.300 0.131 0.000 2.097 168 Y HA -0.236 4.313 4.550 -0.002 0.000 0.282 168 Y C 2.592 178.523 175.900 0.052 0.000 1.152 168 Y CA 2.276 60.442 58.100 0.109 0.000 1.136 168 Y CB -0.093 38.453 38.460 0.145 0.000 0.975 168 Y HN 0.149 nan 8.280 nan 0.000 0.498 169 R N -0.497 120.128 120.500 0.209 0.000 2.115 169 R HA -0.085 4.253 4.340 -0.002 0.000 0.230 169 R C 2.142 178.516 176.300 0.123 0.000 1.111 169 R CA 1.476 57.629 56.100 0.088 0.000 0.976 169 R CB -1.144 29.277 30.300 0.201 0.000 0.870 169 R HN 0.374 nan 8.270 nan 0.000 0.445 170 T N -0.039 114.626 114.554 0.185 0.000 2.674 170 T HA -0.187 4.161 4.350 -0.002 0.000 0.265 170 T C 1.682 176.418 174.700 0.059 0.000 1.039 170 T CA 1.940 64.123 62.100 0.138 0.000 1.150 170 T CB -0.421 68.507 68.868 0.099 0.000 0.864 170 T HN 0.445 nan 8.240 nan 0.000 0.427 171 H N 1.097 120.134 119.070 -0.055 0.000 2.319 171 H HA -0.058 4.497 4.556 -0.002 0.000 0.299 171 H C 2.340 177.583 175.328 -0.141 0.000 1.092 171 H CA 2.281 58.266 56.048 -0.105 0.000 1.302 171 H CB -0.237 29.430 29.762 -0.159 0.000 1.373 171 H HN 0.489 nan 8.280 nan 0.000 0.497 172 E N -0.539 119.472 120.200 -0.314 0.000 2.058 172 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 172 E C 2.153 178.637 176.600 -0.194 0.000 0.997 172 E CA 1.214 57.415 56.400 -0.332 0.000 0.801 172 E CB -0.232 29.280 29.700 -0.313 0.000 0.746 172 E HN 0.427 nan 8.360 nan 0.000 0.450 173 L N 1.001 122.179 121.223 -0.075 0.000 2.131 173 L HA -0.153 4.185 4.340 -0.002 0.000 0.210 173 L C 2.410 179.310 176.870 0.048 0.000 1.092 173 L CA 2.203 57.073 54.840 0.050 0.000 0.759 173 L CB -0.688 41.426 42.059 0.091 0.000 0.903 173 L HN 0.267 nan 8.230 nan 0.000 0.435 174 S N -1.628 114.038 115.700 -0.056 0.000 2.474 174 S HA -0.122 4.346 4.470 -0.002 0.000 0.235 174 S C 1.925 176.456 174.600 -0.114 0.000 0.997 174 S CA 0.959 59.126 58.200 -0.056 0.000 0.949 174 S CB -0.605 62.549 63.200 -0.076 0.000 0.766 174 S HN 0.512 nan 8.310 nan 0.000 0.517 175 L N 0.728 121.831 121.223 -0.200 0.000 2.131 175 L HA -0.002 4.336 4.340 -0.002 0.000 0.206 175 L C 2.785 179.549 176.870 -0.177 0.000 1.087 175 L CA 1.397 56.118 54.840 -0.197 0.000 0.767 175 L CB -1.028 40.891 42.059 -0.233 0.000 0.917 175 L HN 0.360 nan 8.230 nan 0.000 0.441 176 T N -1.753 112.671 114.554 -0.217 0.000 2.896 176 T HA -0.067 4.281 4.350 -0.002 0.000 0.263 176 T C 0.030 174.342 174.700 -0.646 0.000 1.050 176 T CA 0.976 62.813 62.100 -0.439 0.000 1.140 176 T CB -0.089 68.466 68.868 -0.521 0.000 0.877 176 T HN 0.143 nan 8.240 nan 0.000 0.457 177 Y N 1.355 121.615 120.300 -0.066 0.000 2.748 177 Y HA 0.307 4.855 4.550 -0.002 0.000 0.359 177 Y C -1.985 173.879 175.900 -0.060 0.000 1.030 177 Y CA -2.487 55.571 58.100 -0.070 0.000 1.169 177 Y CB 1.261 39.660 38.460 -0.102 0.000 1.127 177 Y HN 0.059 nan 8.280 nan 0.000 0.644 178 P HA -0.025 nan 4.420 nan 0.000 0.245 178 P C -0.033 177.296 177.300 0.047 0.000 1.212 178 P CA 0.977 64.091 63.100 0.024 0.000 0.774 178 P CB 0.585 32.282 31.700 -0.006 0.000 0.999 179 D N -0.341 120.105 120.400 0.077 0.000 2.670 179 D HA 0.283 4.921 4.640 -0.002 0.000 0.255 179 D C 0.829 177.200 176.300 0.119 0.000 1.286 179 D CA -0.097 53.952 54.000 0.082 0.000 0.830 179 D CB 0.813 41.662 40.800 0.082 0.000 1.065 179 D HN 0.116 nan 8.370 nan 0.000 0.486 180 A N -0.385 122.495 122.820 0.100 0.000 2.469 180 A HA 0.494 4.813 4.320 -0.002 0.000 0.245 180 A C 1.569 179.200 177.584 0.079 0.000 1.221 180 A CA 0.440 52.553 52.037 0.126 0.000 0.946 180 A CB 0.369 19.367 19.000 -0.003 0.000 1.049 180 A HN 0.183 nan 8.150 nan 0.000 0.529 181 G N -0.232 108.600 108.800 0.054 0.000 2.153 181 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.252 181 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.252 181 G C 0.151 175.104 174.900 0.088 0.000 0.994 181 G CA 0.334 45.467 45.100 0.055 0.000 0.698 181 G HN 0.496 nan 8.290 nan 0.000 0.521 182 L N 0.093 121.358 121.223 0.071 0.000 2.562 182 L HA 0.384 4.722 4.340 -0.002 0.000 0.271 182 L C 1.806 178.717 176.870 0.068 0.000 1.167 182 L CA 1.445 56.327 54.840 0.069 0.000 0.917 182 L CB 0.337 42.427 42.059 0.052 0.000 1.187 182 L HN 1.039 nan 8.230 nan 0.000 0.482 183 G N 2.413 111.257 108.800 0.073 0.000 2.179 183 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 183 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 183 G C 0.659 175.601 174.900 0.070 0.000 0.977 183 G CA 0.532 45.671 45.100 0.065 0.000 0.641 183 G HN 0.722 nan 8.290 nan 0.000 0.533 184 E N -1.981 118.275 120.200 0.093 0.000 2.391 184 E HA 0.220 4.569 4.350 -0.002 0.000 0.206 184 E C 1.498 178.185 176.600 0.146 0.000 0.851 184 E CA 0.337 56.800 56.400 0.104 0.000 1.059 184 E CB 0.324 30.084 29.700 0.100 0.000 1.065 184 E HN 0.464 nan 8.360 nan 0.000 0.512 185 H N 0.263 119.355 119.070 0.037 0.000 2.755 185 H HA 0.189 4.743 4.556 -0.002 0.000 0.273 185 H C 1.007 176.349 175.328 0.022 0.000 1.055 185 H CA 0.261 56.327 56.048 0.031 0.000 1.191 185 H CB 0.597 30.381 29.762 0.037 0.000 1.536 185 H HN -0.039 nan 8.280 nan 0.000 0.529 186 E N 0.359 120.589 120.200 0.049 0.000 2.118 186 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 186 E C 2.097 178.629 176.600 -0.115 0.000 0.992 186 E CA 1.106 57.510 56.400 0.006 0.000 0.804 186 E CB 0.031 29.785 29.700 0.090 0.000 0.741 186 E HN 0.353 nan 8.360 nan 0.000 0.458 187 R N 0.774 121.210 120.500 -0.107 0.000 2.066 187 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 187 R C 2.105 178.232 176.300 -0.288 0.000 1.131 187 R CA 1.312 57.208 56.100 -0.340 0.000 0.955 187 R CB -0.027 30.187 30.300 -0.144 0.000 0.851 187 R HN 0.129 nan 8.270 nan 0.000 0.432 188 E N 0.666 120.686 120.200 -0.300 0.000 2.070 188 E HA -0.231 4.117 4.350 -0.002 0.000 0.197 188 E C 2.102 178.531 176.600 -0.286 0.000 1.004 188 E CA 1.590 57.780 56.400 -0.350 0.000 0.805 188 E CB -0.146 29.191 29.700 -0.606 0.000 0.744 188 E HN 0.397 nan 8.360 nan 0.000 0.451 189 L N 0.036 121.085 121.223 -0.290 0.000 2.012 189 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 189 L C 2.582 179.407 176.870 -0.076 0.000 1.073 189 L CA 1.348 56.141 54.840 -0.078 0.000 0.748 189 L CB -0.634 41.426 42.059 0.002 0.000 0.891 189 L HN 0.405 nan 8.230 nan 0.000 0.431 190 W N 1.510 122.513 121.300 -0.495 0.000 2.338 190 W HA -0.221 4.438 4.660 -0.003 0.000 0.304 190 W C 2.021 178.398 176.519 -0.236 0.000 1.212 190 W CA 1.788 58.835 57.345 -0.497 0.000 1.264 190 W CB 0.061 29.032 29.460 -0.815 0.000 1.142 190 W HN 0.262 nan 8.180 nan 0.000 0.512 191 E N -0.330 119.742 120.200 -0.213 0.000 2.170 191 E HA -0.126 4.222 4.350 -0.002 0.000 0.191 191 E C 1.803 178.308 176.600 -0.159 0.000 0.981 191 E CA 0.930 57.194 56.400 -0.228 0.000 0.830 191 E CB 0.131 29.739 29.700 -0.152 0.000 0.775 191 E HN 0.192 nan 8.360 nan 0.000 0.470 192 K N -0.034 120.308 120.400 -0.098 0.000 2.511 192 K HA 0.067 4.385 4.320 -0.002 0.000 0.209 192 K C 0.014 176.618 176.600 0.005 0.000 1.301 192 K CA -0.118 56.139 56.287 -0.049 0.000 0.967 192 K CB 0.918 33.392 32.500 -0.043 0.000 1.109 192 K HN -0.156 nan 8.250 nan 0.000 0.561 193 E N 2.036 122.278 120.200 0.071 0.000 2.299 193 E HA 0.035 4.383 4.350 -0.002 0.000 0.272 193 E C -2.107 174.553 176.600 0.100 0.000 1.043 193 E CA -1.923 54.560 56.400 0.137 0.000 0.895 193 E CB 1.097 30.975 29.700 0.297 0.000 1.011 193 E HN -0.142 nan 8.360 nan 0.000 0.432 194 P HA -0.154 nan 4.420 nan 0.000 0.216 194 P C 1.035 178.312 177.300 -0.038 0.000 1.153 194 P CA 1.757 64.850 63.100 -0.011 0.000 0.858 194 P CB 0.154 31.839 31.700 -0.024 0.000 0.789 195 G N -2.199 106.548 108.800 -0.088 0.000 2.470 195 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.220 195 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.220 195 G C 0.954 175.691 174.900 -0.272 0.000 1.121 195 G CA 0.320 45.280 45.100 -0.233 0.000 0.766 195 G HN 0.318 nan 8.290 nan 0.000 0.553 196 W N -0.315 120.995 121.300 0.018 0.000 3.114 196 W HA 0.248 4.907 4.660 -0.003 0.000 0.279 196 W C 2.441 178.841 176.519 -0.198 0.000 1.277 196 W CA -0.309 57.034 57.345 -0.003 0.000 1.630 196 W CB 0.491 29.966 29.460 0.025 0.000 1.087 196 W HN 0.044 nan 8.180 nan 0.000 0.637 197 Q N -0.114 119.688 119.800 0.003 0.000 2.167 197 Q HA -0.032 4.307 4.340 -0.002 0.000 0.202 197 Q C 2.336 178.276 176.000 -0.101 0.000 0.970 197 Q CA 1.635 57.375 55.803 -0.105 0.000 0.855 197 Q CB -1.182 27.507 28.738 -0.082 0.000 0.911 197 Q HN 0.400 nan 8.270 nan 0.000 0.438 198 G N 0.515 109.287 108.800 -0.047 0.000 2.402 198 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.216 198 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.216 198 G C 1.554 176.450 174.900 -0.005 0.000 1.162 198 G CA 0.430 45.516 45.100 -0.024 0.000 0.777 198 G HN 0.277 nan 8.290 nan 0.000 0.539 199 L N -0.258 120.979 121.223 0.023 0.000 2.017 199 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 199 L C 2.920 179.792 176.870 0.003 0.000 1.073 199 L CA 1.541 56.440 54.840 0.098 0.000 0.745 199 L CB -0.353 41.885 42.059 0.297 0.000 0.894 199 L HN 0.169 nan 8.230 nan 0.000 0.432 200 R N 0.142 120.428 120.500 -0.356 0.000 2.075 200 R HA -0.212 4.126 4.340 -0.002 0.000 0.232 200 R C 2.273 178.449 176.300 -0.205 0.000 1.126 200 R CA 1.662 57.396 56.100 -0.609 0.000 0.963 200 R CB -0.134 29.459 30.300 -1.179 0.000 0.858 200 R HN 0.375 nan 8.270 nan 0.000 0.435 201 E N 0.208 120.321 120.200 -0.145 0.000 2.077 201 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 201 E C 1.951 178.566 176.600 0.026 0.000 0.989 201 E CA 1.229 57.595 56.400 -0.057 0.000 0.800 201 E CB -0.090 29.578 29.700 -0.054 0.000 0.746 201 E HN 0.284 nan 8.360 nan 0.000 0.452 202 L N 0.628 121.888 121.223 0.062 0.000 2.012 202 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 202 L C 2.215 179.182 176.870 0.162 0.000 1.073 202 L CA 1.840 56.774 54.840 0.156 0.000 0.748 202 L CB -0.413 41.733 42.059 0.144 0.000 0.891 202 L HN 0.228 nan 8.230 nan 0.000 0.431 203 M N -0.780 118.900 119.600 0.134 0.000 2.200 203 M HA -0.112 4.367 4.480 -0.002 0.000 0.265 203 M C 2.185 178.541 176.300 0.095 0.000 1.066 203 M CA 1.333 56.711 55.300 0.130 0.000 1.127 203 M CB -1.210 31.538 32.600 0.246 0.000 1.379 203 M HN 0.360 nan 8.290 nan 0.000 0.420 204 E N 0.298 120.554 120.200 0.093 0.000 2.118 204 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 204 E C 2.042 178.661 176.600 0.032 0.000 0.992 204 E CA 1.138 57.573 56.400 0.058 0.000 0.804 204 E CB -0.065 29.656 29.700 0.035 0.000 0.741 204 E HN 0.525 nan 8.360 nan 0.000 0.458 205 K N 0.466 120.915 120.400 0.082 0.000 2.062 205 K HA -0.108 4.210 4.320 -0.002 0.000 0.205 205 K C 2.319 179.043 176.600 0.206 0.000 1.051 205 K CA 0.649 57.025 56.287 0.149 0.000 0.941 205 K CB -0.029 32.587 32.500 0.192 0.000 0.719 205 K HN -0.006 nan 8.250 nan 0.000 0.440 206 Q N 1.376 121.227 119.800 0.086 0.000 2.096 206 Q HA -0.124 4.214 4.340 -0.002 0.000 0.204 206 Q C 1.963 177.782 176.000 -0.301 0.000 0.982 206 Q CA 1.448 57.040 55.803 -0.352 0.000 0.850 206 Q CB -0.125 28.347 28.738 -0.442 0.000 0.901 206 Q HN 0.346 nan 8.270 nan 0.000 0.422 207 L N 0.537 121.648 121.223 -0.186 0.000 2.456 207 L HA -0.112 4.226 4.340 -0.002 0.000 0.224 207 L C 1.844 178.468 176.870 -0.409 0.000 1.148 207 L CA 1.494 56.205 54.840 -0.215 0.000 0.825 207 L CB -0.220 41.790 42.059 -0.082 0.000 0.937 207 L HN 0.266 nan 8.230 nan 0.000 0.450 208 T N -4.038 110.224 114.554 -0.487 0.000 3.134 208 T HA 0.383 4.732 4.350 -0.002 0.000 0.260 208 T C 0.622 174.619 174.700 -1.173 0.000 1.027 208 T CA -0.027 61.508 62.100 -0.942 0.000 0.913 208 T CB 0.230 68.845 68.868 -0.422 0.000 1.046 208 T HN 0.129 nan 8.240 nan 0.000 0.553 209 A N 1.009 123.379 122.820 -0.750 0.000 2.415 209 A HA 0.659 4.978 4.320 -0.002 0.000 0.309 209 A C 0.324 177.564 177.584 -0.573 0.000 1.356 209 A CA -0.687 51.042 52.037 -0.512 0.000 0.998 209 A CB -0.662 18.158 19.000 -0.300 0.000 1.145 209 A HN 0.542 nan 8.150 nan 0.000 0.545 210 F N 0.692 120.436 119.950 -0.344 0.000 2.698 210 F HA 0.047 4.572 4.527 -0.003 0.000 0.295 210 F C 1.283 176.947 175.800 -0.226 0.000 1.124 210 F CA -0.308 57.374 58.000 -0.529 0.000 1.426 210 F CB 0.420 38.645 39.000 -1.290 0.000 1.120 210 F HN 0.520 nan 8.300 nan 0.000 0.583 211 D N 1.792 122.239 120.400 0.079 0.000 2.417 211 D HA -0.132 4.506 4.640 -0.002 0.000 0.250 211 D C 1.087 177.423 176.300 0.061 0.000 1.166 211 D CA -0.071 54.036 54.000 0.178 0.000 0.881 211 D CB 0.641 41.490 40.800 0.083 0.000 1.164 211 D HN 0.456 nan 8.370 nan 0.000 0.467 212 W N 4.581 125.899 121.300 0.030 0.000 2.338 212 W HA -0.110 4.548 4.660 -0.003 0.000 0.304 212 W C 1.125 177.598 176.519 -0.077 0.000 1.212 212 W CA 1.056 58.367 57.345 -0.057 0.000 1.264 212 W CB -0.977 28.400 29.460 -0.138 0.000 1.142 212 W HN 0.454 nan 8.180 nan 0.000 0.512 213 G N 1.020 109.072 108.800 -1.247 0.000 2.402 213 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.216 213 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.216 213 G C 1.555 175.841 174.900 -1.023 0.000 1.162 213 G CA 1.167 45.499 45.100 -1.281 0.000 0.777 213 G HN 0.504 nan 8.290 nan 0.000 0.539 214 E N 0.367 119.704 120.200 -1.438 0.000 2.106 214 E HA 0.024 4.372 4.350 -0.002 0.000 0.192 214 E C 2.783 178.887 176.600 -0.826 0.000 0.984 214 E CA 0.818 56.227 56.400 -1.652 0.000 0.806 214 E CB -0.198 28.611 29.700 -1.484 0.000 0.750 214 E HN 0.313 nan 8.360 nan 0.000 0.458 215 A N 1.045 123.573 122.820 -0.486 0.000 1.873 215 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 215 A C 2.039 179.494 177.584 -0.215 0.000 1.193 215 A CA 1.681 53.567 52.037 -0.251 0.000 0.629 215 A CB -1.095 17.965 19.000 0.099 0.000 0.826 215 A HN 0.546 nan 8.150 nan 0.000 0.447 216 F N 0.843 120.649 119.950 -0.240 0.000 2.069 216 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 216 F C 2.199 177.865 175.800 -0.223 0.000 1.113 216 F CA 2.131 60.043 58.000 -0.147 0.000 1.214 216 F CB -0.605 38.349 39.000 -0.077 0.000 0.978 216 F HN 0.023 nan 8.300 nan 0.000 0.474 217 V N 0.736 120.302 119.914 -0.580 0.000 2.307 217 V HA -0.294 3.824 4.120 -0.002 0.000 0.245 217 V C 2.744 178.523 176.094 -0.524 0.000 1.045 217 V CA 2.103 64.064 62.300 -0.566 0.000 1.024 217 V CB -1.227 30.522 31.823 -0.123 0.000 0.651 217 V HN 0.608 nan 8.190 nan 0.000 0.449 218 S N 0.356 115.678 115.700 -0.631 0.000 2.368 218 S HA -0.212 4.256 4.470 -0.002 0.000 0.225 218 S C 1.955 176.219 174.600 -0.560 0.000 1.030 218 S CA 1.810 59.530 58.200 -0.800 0.000 0.999 218 S CB -0.632 61.579 63.200 -1.649 0.000 0.844 218 S HN 0.386 nan 8.310 nan 0.000 0.459 219 L N 2.169 123.100 121.223 -0.486 0.000 1.988 219 L HA 0.135 4.474 4.340 -0.002 0.000 0.207 219 L C 1.839 178.538 176.870 -0.284 0.000 1.071 219 L CA 2.017 56.670 54.840 -0.312 0.000 0.744 219 L CB -1.018 40.921 42.059 -0.199 0.000 0.893 219 L HN 0.187 nan 8.230 nan 0.000 0.433 220 N N -1.447 116.988 118.700 -0.442 0.000 2.395 220 N HA 0.086 4.824 4.740 -0.002 0.000 0.175 220 N C 1.513 176.785 175.510 -0.397 0.000 1.029 220 N CA 0.906 53.688 53.050 -0.447 0.000 0.897 220 N CB 0.106 38.190 38.487 -0.672 0.000 0.991 220 N HN 0.313 nan 8.380 nan 0.000 0.441 221 L N -1.130 119.830 121.223 -0.437 0.000 2.556 221 L HA 0.238 4.576 4.340 -0.002 0.000 0.226 221 L C 1.119 177.905 176.870 -0.140 0.000 1.089 221 L CA 0.168 54.848 54.840 -0.266 0.000 0.864 221 L CB 0.409 42.306 42.059 -0.270 0.000 1.067 221 L HN -0.034 nan 8.230 nan 0.000 0.477 222 V N -1.754 118.070 119.914 -0.149 0.000 2.870 222 V HA 0.023 4.142 4.120 -0.002 0.000 0.232 222 V C 2.061 178.136 176.094 -0.032 0.000 1.161 222 V CA 0.440 62.707 62.300 -0.055 0.000 1.204 222 V CB 0.704 32.520 31.823 -0.011 0.000 1.003 222 V HN -0.024 nan 8.190 nan 0.000 0.499 223 V N 0.439 120.311 119.914 -0.070 0.000 2.244 223 V HA -0.240 3.879 4.120 -0.002 0.000 0.244 223 V C 2.430 178.541 176.094 0.028 0.000 1.042 223 V CA 2.271 64.560 62.300 -0.018 0.000 1.006 223 V CB -0.683 31.109 31.823 -0.051 0.000 0.641 223 V HN 0.477 nan 8.190 nan 0.000 0.446 224 K N -0.116 120.300 120.400 0.026 0.000 2.057 224 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 224 K C -0.080 176.598 176.600 0.130 0.000 1.049 224 K CA 1.806 58.165 56.287 0.119 0.000 0.931 224 K CB -1.252 31.331 32.500 0.137 0.000 0.714 224 K HN 0.455 nan 8.250 nan 0.000 0.440 225 P HA -0.173 nan 4.420 nan 0.000 0.218 225 P C 1.286 178.632 177.300 0.076 0.000 1.149 225 P CA 0.994 64.139 63.100 0.075 0.000 0.817 225 P CB 0.019 31.740 31.700 0.035 0.000 0.785 226 M N -0.588 119.046 119.600 0.057 0.000 2.117 226 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 226 M C 1.853 178.174 176.300 0.034 0.000 1.065 226 M CA 1.880 57.207 55.300 0.046 0.000 1.114 226 M CB -1.007 31.616 32.600 0.037 0.000 1.361 226 M HN -0.099 nan 8.290 nan 0.000 0.408 227 I N -0.347 120.249 120.570 0.043 0.000 2.226 227 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 227 I C 2.334 178.462 176.117 0.017 0.000 1.100 227 I CA 0.999 62.283 61.300 -0.026 0.000 1.374 227 I CB -0.592 37.420 38.000 0.021 0.000 1.057 227 I HN 0.091 nan 8.210 nan 0.000 0.413 228 V N 0.707 120.741 119.914 0.200 0.000 2.295 228 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 228 V C 2.402 178.609 176.094 0.188 0.000 1.049 228 V CA 1.951 64.436 62.300 0.308 0.000 1.024 228 V CB -0.598 31.368 31.823 0.237 0.000 0.648 228 V HN 0.428 nan 8.190 nan 0.000 0.447 229 E N -0.189 120.081 120.200 0.117 0.000 2.072 229 E HA -0.122 4.227 4.350 -0.002 0.000 0.190 229 E C 2.230 178.879 176.600 0.083 0.000 0.982 229 E CA 1.593 58.047 56.400 0.089 0.000 0.803 229 E CB -0.046 29.695 29.700 0.068 0.000 0.755 229 E HN 0.516 nan 8.360 nan 0.000 0.453 230 S N -0.581 115.152 115.700 0.055 0.000 2.512 230 S HA 0.207 4.676 4.470 -0.002 0.000 0.216 230 S C 1.638 176.250 174.600 0.020 0.000 1.006 230 S CA -0.082 58.148 58.200 0.051 0.000 0.915 230 S CB 0.635 63.856 63.200 0.035 0.000 0.824 230 S HN 0.129 nan 8.310 nan 0.000 0.497 231 I N -0.754 119.771 120.570 -0.075 0.000 3.534 231 I HA 0.173 4.342 4.170 -0.002 0.000 0.251 231 I C 1.377 177.505 176.117 0.019 0.000 1.136 231 I CA 0.318 61.497 61.300 -0.201 0.000 1.475 231 I CB -0.296 37.367 38.000 -0.562 0.000 1.526 231 I HN 0.143 nan 8.210 nan 0.000 0.454 232 F N 2.059 122.049 119.950 0.067 0.000 2.046 232 F HA -0.247 4.278 4.527 -0.003 0.000 0.297 232 F C 2.590 178.442 175.800 0.087 0.000 1.123 232 F CA 1.638 59.682 58.000 0.074 0.000 1.199 232 F CB -0.241 38.759 39.000 -0.001 0.000 0.972 232 F HN -0.099 nan 8.300 nan 0.000 0.474 233 K N -0.410 120.155 120.400 0.274 0.000 2.026 233 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 233 K C -0.623 176.080 176.600 0.172 0.000 1.048 233 K CA 1.585 57.978 56.287 0.177 0.000 0.929 233 K CB -1.408 31.165 32.500 0.122 0.000 0.713 233 K HN 0.168 nan 8.250 nan 0.000 0.439 234 P HA -0.157 nan 4.420 nan 0.000 0.216 234 P C 1.113 178.559 177.300 0.242 0.000 1.150 234 P CA 1.126 64.341 63.100 0.192 0.000 0.837 234 P CB 0.086 31.909 31.700 0.204 0.000 0.786 235 L N -0.984 120.417 121.223 0.295 0.000 2.083 235 L HA -0.225 4.113 4.340 -0.002 0.000 0.209 235 L C 2.619 179.677 176.870 0.314 0.000 1.083 235 L CA 1.575 56.627 54.840 0.353 0.000 0.752 235 L CB -0.795 41.506 42.059 0.403 0.000 0.899 235 L HN 0.034 nan 8.230 nan 0.000 0.433 236 Q N -0.808 119.141 119.800 0.247 0.000 2.084 236 Q HA -0.292 4.047 4.340 -0.002 0.000 0.202 236 Q C 2.194 178.304 176.000 0.183 0.000 0.978 236 Q CA 1.661 57.576 55.803 0.186 0.000 0.844 236 Q CB -0.114 28.697 28.738 0.122 0.000 0.898 236 Q HN 0.348 nan 8.270 nan 0.000 0.426 237 Q N 0.562 120.468 119.800 0.176 0.000 2.061 237 Q HA -0.210 4.128 4.340 -0.002 0.000 0.204 237 Q C 2.010 178.145 176.000 0.225 0.000 0.984 237 Q CA 1.650 57.569 55.803 0.192 0.000 0.846 237 Q CB -0.054 28.776 28.738 0.153 0.000 0.902 237 Q HN 0.248 nan 8.270 nan 0.000 0.421 238 Q N -0.471 119.454 119.800 0.209 0.000 2.124 238 Q HA -0.048 4.291 4.340 -0.002 0.000 0.202 238 Q C 2.023 177.959 176.000 -0.107 0.000 0.977 238 Q CA 1.501 57.407 55.803 0.172 0.000 0.850 238 Q CB -0.636 28.323 28.738 0.369 0.000 0.901 238 Q HN 0.506 nan 8.270 nan 0.000 0.429 239 A N -0.044 122.749 122.820 -0.045 0.000 1.908 239 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 239 A C 1.882 179.313 177.584 -0.255 0.000 1.181 239 A CA 1.432 53.261 52.037 -0.346 0.000 0.627 239 A CB -1.127 17.910 19.000 0.061 0.000 0.818 239 A HN 0.544 nan 8.150 nan 0.000 0.445 240 W N 1.134 122.330 121.300 -0.174 0.000 2.363 240 W HA -0.137 4.522 4.660 -0.002 0.000 0.296 240 W C 1.794 178.221 176.519 -0.153 0.000 1.212 240 W CA 1.782 59.053 57.345 -0.124 0.000 1.260 240 W CB -0.047 29.382 29.460 -0.051 0.000 1.131 240 W HN 0.491 nan 8.180 nan 0.000 0.530 241 E N -0.876 119.195 120.200 -0.215 0.000 2.427 241 E HA -0.099 4.250 4.350 -0.002 0.000 0.196 241 E C 0.598 176.963 176.600 -0.391 0.000 1.028 241 E CA 0.704 56.891 56.400 -0.356 0.000 0.864 241 E CB -0.245 29.380 29.700 -0.125 0.000 0.813 241 E HN 0.389 nan 8.360 nan 0.000 0.514 242 N N 0.671 119.065 118.700 -0.510 0.000 2.282 242 N HA 0.040 4.778 4.740 -0.002 0.000 0.240 242 N C -0.492 174.673 175.510 -0.575 0.000 1.182 242 N CA -0.126 52.575 53.050 -0.582 0.000 0.874 242 N CB 0.576 38.525 38.487 -0.895 0.000 1.126 242 N HN -0.041 nan 8.380 nan 0.000 0.516 243 N N 1.225 119.655 118.700 -0.450 0.000 2.735 243 N HA -0.228 4.511 4.740 -0.002 0.000 0.248 243 N C -1.480 173.871 175.510 -0.264 0.000 1.083 243 N CA 0.540 53.406 53.050 -0.308 0.000 0.703 243 N CB -0.828 37.511 38.487 -0.245 0.000 1.005 243 N HN 0.313 nan 8.380 nan 0.000 0.550 244 D N -0.478 119.743 120.400 -0.298 0.000 2.443 244 D HA 0.264 4.903 4.640 -0.002 0.000 0.221 244 D C 1.198 177.618 176.300 0.200 0.000 1.097 244 D CA 0.302 54.296 54.000 -0.010 0.000 0.865 244 D CB 0.419 41.120 40.800 -0.164 0.000 1.034 244 D HN 0.368 nan 8.370 nan 0.000 0.511 245 T N 0.890 115.728 114.554 0.473 0.000 3.065 245 T HA -0.050 4.299 4.350 -0.002 0.000 0.252 245 T C 1.710 176.510 174.700 0.167 0.000 1.099 245 T CA -0.122 62.185 62.100 0.345 0.000 1.063 245 T CB 0.171 69.287 68.868 0.413 0.000 0.948 245 T HN 0.250 nan 8.240 nan 0.000 0.506 246 L N 0.878 122.057 121.223 -0.073 0.000 2.049 246 L HA 0.333 4.671 4.340 -0.002 0.000 0.203 246 L C 2.179 178.901 176.870 -0.247 0.000 1.074 246 L CA 1.265 55.757 54.840 -0.581 0.000 0.749 246 L CB -1.229 40.288 42.059 -0.904 0.000 0.907 246 L HN 0.240 nan 8.230 nan 0.000 0.439 247 L N 0.535 121.722 121.223 -0.060 0.000 2.021 247 L HA -0.154 4.185 4.340 -0.002 0.000 0.215 247 L C -0.547 176.344 176.870 0.035 0.000 1.074 247 L CA 2.311 57.163 54.840 0.019 0.000 0.760 247 L CB -1.825 40.298 42.059 0.106 0.000 0.889 247 L HN 0.208 nan 8.230 nan 0.000 0.433 248 P HA -0.154 nan 4.420 nan 0.000 0.216 248 P C 2.082 179.374 177.300 -0.013 0.000 1.150 248 P CA 1.426 64.552 63.100 0.042 0.000 0.837 248 P CB -0.010 31.733 31.700 0.070 0.000 0.786 249 L N -1.713 119.474 121.223 -0.058 0.000 2.056 249 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 249 L C 2.346 179.139 176.870 -0.128 0.000 1.078 249 L CA 0.890 55.678 54.840 -0.087 0.000 0.749 249 L CB -0.983 40.974 42.059 -0.170 0.000 0.901 249 L HN -0.003 nan 8.230 nan 0.000 0.433 250 L N 0.302 121.425 121.223 -0.166 0.000 1.994 250 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 250 L C 2.337 179.120 176.870 -0.144 0.000 1.071 250 L CA 1.807 56.541 54.840 -0.176 0.000 0.745 250 L CB -0.400 41.622 42.059 -0.063 0.000 0.892 250 L HN 0.084 nan 8.230 nan 0.000 0.431 251 I N -0.304 120.216 120.570 -0.083 0.000 2.264 251 I HA -0.295 3.873 4.170 -0.002 0.000 0.248 251 I C 1.970 177.925 176.117 -0.269 0.000 1.111 251 I CA 1.275 62.471 61.300 -0.175 0.000 1.382 251 I CB -0.554 37.440 38.000 -0.010 0.000 1.060 251 I HN 0.316 nan 8.210 nan 0.000 0.418 252 D N 0.016 120.328 120.400 -0.147 0.000 2.144 252 D HA -0.169 4.469 4.640 -0.002 0.000 0.199 252 D C 2.321 178.543 176.300 -0.130 0.000 0.984 252 D CA 1.328 55.252 54.000 -0.127 0.000 0.834 252 D CB -0.111 40.655 40.800 -0.055 0.000 0.955 252 D HN 0.157 nan 8.370 nan 0.000 0.465 253 S N 0.006 115.650 115.700 -0.093 0.000 2.368 253 S HA -0.173 4.296 4.470 -0.002 0.000 0.225 253 S C 1.835 176.374 174.600 -0.101 0.000 1.030 253 S CA 1.172 59.343 58.200 -0.049 0.000 0.999 253 S CB -0.034 63.171 63.200 0.009 0.000 0.844 253 S HN 0.240 nan 8.310 nan 0.000 0.459 254 Q N 0.248 119.895 119.800 -0.256 0.000 2.170 254 Q HA 0.015 4.354 4.340 -0.002 0.000 0.203 254 Q C 2.191 177.874 176.000 -0.529 0.000 0.976 254 Q CA 1.271 56.782 55.803 -0.487 0.000 0.858 254 Q CB -0.261 27.814 28.738 -1.105 0.000 0.907 254 Q HN 0.507 nan 8.270 nan 0.000 0.433 255 L N 0.521 121.422 121.223 -0.538 0.000 2.201 255 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 255 L C 2.108 178.879 176.870 -0.166 0.000 1.105 255 L CA 1.047 55.657 54.840 -0.383 0.000 0.775 255 L CB -0.217 41.657 42.059 -0.308 0.000 0.913 255 L HN 0.173 nan 8.230 nan 0.000 0.440 256 K N -0.106 120.223 120.400 -0.119 0.000 2.057 256 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 256 K C 1.658 178.229 176.600 -0.048 0.000 1.049 256 K CA 1.500 57.748 56.287 -0.065 0.000 0.931 256 K CB -0.184 32.284 32.500 -0.054 0.000 0.714 256 K HN 0.267 nan 8.250 nan 0.000 0.440 257 D N 0.949 121.349 120.400 0.000 0.000 2.092 257 D HA -0.167 4.471 4.640 -0.002 0.000 0.193 257 D C 1.924 177.993 176.300 -0.385 0.000 0.994 257 D CA 1.552 55.523 54.000 -0.047 0.000 0.828 257 D CB -0.342 40.645 40.800 0.312 0.000 0.963 257 D HN 0.213 nan 8.370 nan 0.000 0.450 258 A N 0.822 123.629 122.820 -0.023 0.000 1.902 258 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 258 A C 2.143 179.729 177.584 0.003 0.000 1.181 258 A CA 1.805 53.899 52.037 0.094 0.000 0.623 258 A CB -0.470 18.674 19.000 0.239 0.000 0.818 258 A HN 0.089 nan 8.150 nan 0.000 0.443 259 E N 0.050 120.238 120.200 -0.021 0.000 2.106 259 E HA -0.169 4.179 4.350 -0.002 0.000 0.192 259 E C 2.115 178.735 176.600 0.034 0.000 0.984 259 E CA 1.369 57.777 56.400 0.013 0.000 0.806 259 E CB -0.311 29.390 29.700 0.002 0.000 0.750 259 E HN 0.588 nan 8.360 nan 0.000 0.458 260 R N -0.863 119.638 120.500 0.002 0.000 2.081 260 R HA -0.156 4.182 4.340 -0.002 0.000 0.235 260 R C 2.215 178.685 176.300 0.284 0.000 1.131 260 R CA 1.890 58.059 56.100 0.115 0.000 0.960 260 R CB -0.347 30.015 30.300 0.102 0.000 0.856 260 R HN 0.455 nan 8.270 nan 0.000 0.436 261 H N -1.287 117.941 119.070 0.264 0.000 2.387 261 H HA -0.081 4.473 4.556 -0.002 0.000 0.299 261 H C 2.334 177.585 175.328 -0.128 0.000 1.090 261 H CA 1.126 57.291 56.048 0.195 0.000 1.332 261 H CB -0.019 29.861 29.762 0.197 0.000 1.386 261 H HN 0.211 nan 8.280 nan 0.000 0.516 262 S N 0.601 116.355 115.700 0.089 0.000 2.382 262 S HA -0.156 4.312 4.470 -0.002 0.000 0.228 262 S C 2.116 176.727 174.600 0.018 0.000 1.027 262 S CA 1.018 59.221 58.200 0.005 0.000 0.991 262 S CB -0.010 63.216 63.200 0.044 0.000 0.823 262 S HN 0.335 nan 8.310 nan 0.000 0.469 263 R N 0.379 120.938 120.500 0.100 0.000 2.073 263 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 263 R C 2.487 178.937 176.300 0.251 0.000 1.134 263 R CA 1.714 57.906 56.100 0.154 0.000 0.952 263 R CB -0.579 29.818 30.300 0.162 0.000 0.850 263 R HN 0.798 nan 8.270 nan 0.000 0.433 264 W N 0.654 122.106 121.300 0.253 0.000 2.436 264 W HA 0.042 4.701 4.660 -0.003 0.000 0.284 264 W C 1.278 178.025 176.519 0.380 0.000 1.225 264 W CA 0.439 57.994 57.345 0.351 0.000 1.271 264 W CB -0.703 28.978 29.460 0.368 0.000 1.114 264 W HN -0.089 nan 8.180 nan 0.000 0.559 265 S N 1.720 117.169 115.700 -0.418 0.000 2.359 265 S HA -0.186 4.282 4.470 -0.002 0.000 0.224 265 S C 1.905 176.579 174.600 0.124 0.000 1.035 265 S CA 1.738 59.744 58.200 -0.324 0.000 1.018 265 S CB -0.337 62.611 63.200 -0.419 0.000 0.876 265 S HN 0.154 nan 8.310 nan 0.000 0.448 266 K N 1.608 122.073 120.400 0.109 0.000 2.097 266 K HA 0.094 4.412 4.320 -0.002 0.000 0.205 266 K C 2.320 179.074 176.600 0.257 0.000 1.050 266 K CA 1.110 57.499 56.287 0.170 0.000 0.938 266 K CB -0.668 31.906 32.500 0.124 0.000 0.718 266 K HN 0.365 nan 8.250 nan 0.000 0.442 267 A N 1.417 124.439 122.820 0.337 0.000 1.933 267 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 267 A C 2.169 180.109 177.584 0.594 0.000 1.175 267 A CA 1.150 53.458 52.037 0.451 0.000 0.628 267 A CB -0.451 18.843 19.000 0.489 0.000 0.814 267 A HN 0.200 nan 8.150 nan 0.000 0.444 268 L N -0.217 121.314 121.223 0.514 0.000 2.056 268 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 268 L C 2.408 179.474 176.870 0.327 0.000 1.078 268 L CA 1.660 56.631 54.840 0.218 0.000 0.749 268 L CB -0.544 41.350 42.059 -0.274 0.000 0.901 268 L HN 0.153 nan 8.230 nan 0.000 0.433 269 V N 0.052 120.169 119.914 0.338 0.000 2.287 269 V HA -0.351 3.768 4.120 -0.002 0.000 0.248 269 V C 2.643 178.916 176.094 0.299 0.000 1.053 269 V CA 2.192 64.688 62.300 0.327 0.000 1.027 269 V CB -0.744 31.244 31.823 0.276 0.000 0.646 269 V HN 0.535 nan 8.190 nan 0.000 0.447 270 K N -0.497 120.076 120.400 0.288 0.000 2.044 270 K HA -0.307 4.011 4.320 -0.002 0.000 0.210 270 K C 2.235 179.006 176.600 0.284 0.000 1.049 270 K CA 2.343 58.784 56.287 0.256 0.000 0.927 270 K CB -0.320 32.322 32.500 0.237 0.000 0.713 270 K HN 0.649 nan 8.250 nan 0.000 0.443 271 H N -0.306 118.925 119.070 0.268 0.000 2.321 271 H HA -0.018 4.536 4.556 -0.003 0.000 0.300 271 H C 1.682 177.141 175.328 0.218 0.000 1.087 271 H CA 2.072 58.264 56.048 0.241 0.000 1.319 271 H CB -0.195 29.756 29.762 0.314 0.000 1.379 271 H HN 0.349 nan 8.280 nan 0.000 0.501 272 A N 0.423 123.441 122.820 0.330 0.000 1.972 272 A HA -0.085 4.233 4.320 -0.002 0.000 0.219 272 A C 2.248 179.956 177.584 0.208 0.000 1.169 272 A CA 1.401 53.626 52.037 0.314 0.000 0.635 272 A CB -0.716 18.587 19.000 0.505 0.000 0.810 272 A HN 0.489 nan 8.150 nan 0.000 0.446 273 L N -0.438 120.898 121.223 0.189 0.000 2.610 273 L HA -0.047 4.292 4.340 -0.002 0.000 0.232 273 L C 1.898 178.811 176.870 0.072 0.000 1.149 273 L CA 0.316 55.240 54.840 0.141 0.000 0.872 273 L CB -0.429 41.728 42.059 0.163 0.000 0.992 273 L HN 0.481 nan 8.230 nan 0.000 0.447 274 E N 0.134 120.359 120.200 0.043 0.000 2.265 274 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 274 E C 0.746 177.288 176.600 -0.097 0.000 0.996 274 E CA 0.439 56.822 56.400 -0.028 0.000 0.832 274 E CB -0.019 29.653 29.700 -0.048 0.000 0.756 274 E HN 0.278 nan 8.360 nan 0.000 0.491 275 N N 0.747 119.386 118.700 -0.103 0.000 2.439 275 N HA 0.051 4.790 4.740 -0.002 0.000 0.249 275 N C -2.160 173.337 175.510 -0.022 0.000 1.003 275 N CA -2.266 50.718 53.050 -0.111 0.000 0.942 275 N CB 1.258 39.652 38.487 -0.155 0.000 1.115 275 N HN -0.260 nan 8.380 nan 0.000 0.505 276 P HA -0.088 nan 4.420 nan 0.000 0.217 276 P C 0.337 177.656 177.300 0.031 0.000 1.148 276 P CA 1.020 64.124 63.100 0.007 0.000 0.828 276 P CB 0.379 32.071 31.700 -0.015 0.000 0.783 277 D N -1.175 119.231 120.400 0.011 0.000 2.221 277 D HA -0.132 4.506 4.640 -0.002 0.000 0.204 277 D C 1.537 177.851 176.300 0.024 0.000 0.982 277 D CA 0.845 54.852 54.000 0.012 0.000 0.857 277 D CB -0.743 40.055 40.800 -0.003 0.000 0.934 277 D HN 0.155 nan 8.370 nan 0.000 0.475 278 N N -0.216 118.517 118.700 0.056 0.000 2.396 278 N HA -0.126 4.612 4.740 -0.002 0.000 0.180 278 N C 1.560 177.110 175.510 0.067 0.000 1.028 278 N CA 0.460 53.554 53.050 0.073 0.000 0.893 278 N CB -0.273 38.300 38.487 0.144 0.000 0.967 278 N HN 0.415 nan 8.380 nan 0.000 0.440 279 H N 1.010 120.089 119.070 0.015 0.000 2.290 279 H HA -0.036 4.518 4.556 -0.003 0.000 0.298 279 H C 1.853 177.169 175.328 -0.020 0.000 1.087 279 H CA 2.369 58.426 56.048 0.014 0.000 1.291 279 H CB -0.132 29.638 29.762 0.014 0.000 1.369 279 H HN 0.196 nan 8.280 nan 0.000 0.492 280 A N -0.176 122.625 122.820 -0.032 0.000 1.930 280 A HA -0.095 4.223 4.320 -0.002 0.000 0.217 280 A C 2.710 180.160 177.584 -0.223 0.000 1.175 280 A CA 1.529 53.498 52.037 -0.113 0.000 0.627 280 A CB -0.851 18.120 19.000 -0.048 0.000 0.815 280 A HN 0.347 nan 8.150 nan 0.000 0.443 281 V N 0.270 120.031 119.914 -0.255 0.000 2.295 281 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 281 V C 2.434 178.210 176.094 -0.530 0.000 1.049 281 V CA 2.132 64.129 62.300 -0.505 0.000 1.024 281 V CB -0.627 30.928 31.823 -0.447 0.000 0.648 281 V HN 0.580 nan 8.190 nan 0.000 0.447 282 I N -0.270 120.174 120.570 -0.210 0.000 2.202 282 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 282 I C 2.585 178.681 176.117 -0.034 0.000 1.091 282 I CA 1.867 63.167 61.300 -0.000 0.000 1.368 282 I CB -0.386 37.652 38.000 0.064 0.000 1.058 282 I HN 0.385 nan 8.210 nan 0.000 0.410 283 E N 1.046 121.139 120.200 -0.178 0.000 2.085 283 E HA -0.209 4.139 4.350 -0.002 0.000 0.194 283 E C 2.253 178.813 176.600 -0.067 0.000 0.994 283 E CA 1.488 57.794 56.400 -0.157 0.000 0.801 283 E CB -0.234 29.296 29.700 -0.283 0.000 0.743 283 E HN 0.512 nan 8.360 nan 0.000 0.453 284 G N 0.146 108.873 108.800 -0.121 0.000 2.408 284 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.217 284 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.217 284 G C 1.014 175.947 174.900 0.055 0.000 1.150 284 G CA 0.584 45.630 45.100 -0.090 0.000 0.776 284 G HN 0.283 nan 8.290 nan 0.000 0.542 285 W N 0.774 122.098 121.300 0.039 0.000 2.381 285 W HA 0.155 4.814 4.660 -0.003 0.000 0.301 285 W C 2.490 179.113 176.519 0.175 0.000 1.205 285 W CA 0.008 57.432 57.345 0.132 0.000 1.285 285 W CB -0.862 28.659 29.460 0.101 0.000 1.133 285 W HN 0.177 nan 8.180 nan 0.000 0.521 286 I N 0.404 121.148 120.570 0.291 0.000 2.226 286 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 286 I C 2.287 178.497 176.117 0.155 0.000 1.100 286 I CA 1.349 62.759 61.300 0.185 0.000 1.374 286 I CB -0.412 37.640 38.000 0.088 0.000 1.057 286 I HN -0.161 nan 8.210 nan 0.000 0.413 287 E N 0.718 120.980 120.200 0.104 0.000 2.208 287 E HA -0.217 4.131 4.350 -0.002 0.000 0.193 287 E C 1.982 178.601 176.600 0.032 0.000 0.988 287 E CA 0.820 57.252 56.400 0.053 0.000 0.828 287 E CB -0.229 29.481 29.700 0.018 0.000 0.763 287 E HN 0.475 nan 8.360 nan 0.000 0.478 288 K N -0.286 120.145 120.400 0.053 0.000 2.057 288 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 288 K C 1.681 178.131 176.600 -0.251 0.000 1.050 288 K CA 1.187 57.412 56.287 -0.103 0.000 0.935 288 K CB -0.085 32.372 32.500 -0.073 0.000 0.715 288 K HN 0.074 nan 8.250 nan 0.000 0.439 289 W N 0.637 121.949 121.300 0.021 0.000 2.704 289 W HA 0.212 4.871 4.660 -0.003 0.000 0.266 289 W C 2.284 178.796 176.519 -0.011 0.000 1.266 289 W CA -0.136 57.203 57.345 -0.010 0.000 1.377 289 W CB 0.121 29.561 29.460 -0.034 0.000 1.082 289 W HN 0.012 nan 8.180 nan 0.000 0.608 290 R N 0.410 121.013 120.500 0.171 0.000 2.103 290 R HA -0.183 4.155 4.340 -0.002 0.000 0.242 290 R C -0.722 175.616 176.300 0.062 0.000 1.142 290 R CA 1.831 57.994 56.100 0.105 0.000 0.960 290 R CB -1.544 28.800 30.300 0.073 0.000 0.858 290 R HN 0.099 nan 8.270 nan 0.000 0.439 291 P HA -0.134 nan 4.420 nan 0.000 0.217 291 P C 1.209 178.513 177.300 0.007 0.000 1.150 291 P CA 1.110 64.211 63.100 0.002 0.000 0.832 291 P CB -0.022 31.659 31.700 -0.031 0.000 0.787 292 L N -0.981 120.247 121.223 0.009 0.000 2.046 292 L HA -0.199 4.139 4.340 -0.002 0.000 0.208 292 L C 2.461 179.376 176.870 0.074 0.000 1.077 292 L CA 1.670 56.531 54.840 0.035 0.000 0.747 292 L CB -1.073 41.020 42.059 0.056 0.000 0.896 292 L HN -0.038 nan 8.230 nan 0.000 0.432 293 A N -0.258 122.626 122.820 0.107 0.000 1.877 293 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 293 A C 1.915 179.533 177.584 0.057 0.000 1.186 293 A CA 2.033 54.124 52.037 0.090 0.000 0.620 293 A CB -0.571 18.488 19.000 0.097 0.000 0.822 293 A HN 0.363 nan 8.150 nan 0.000 0.443 294 D N -0.493 119.936 120.400 0.047 0.000 2.104 294 D HA -0.136 4.503 4.640 -0.002 0.000 0.194 294 D C 2.200 178.515 176.300 0.025 0.000 0.994 294 D CA 1.273 55.293 54.000 0.033 0.000 0.830 294 D CB -0.348 40.468 40.800 0.026 0.000 0.959 294 D HN 0.447 nan 8.370 nan 0.000 0.452 295 R N 0.568 121.079 120.500 0.019 0.000 2.092 295 R HA 0.002 4.340 4.340 -0.002 0.000 0.231 295 R C 2.314 178.622 176.300 0.013 0.000 1.119 295 R CA 1.034 57.139 56.100 0.009 0.000 0.970 295 R CB -0.254 30.044 30.300 -0.003 0.000 0.864 295 R HN 0.095 nan 8.270 nan 0.000 0.440 296 A N 1.528 124.363 122.820 0.025 0.000 1.873 296 A HA -0.229 4.089 4.320 -0.002 0.000 0.218 296 A C 2.404 180.011 177.584 0.038 0.000 1.193 296 A CA 2.070 54.127 52.037 0.033 0.000 0.629 296 A CB -0.893 18.137 19.000 0.049 0.000 0.826 296 A HN 0.417 nan 8.150 nan 0.000 0.447 297 A N -0.688 122.154 122.820 0.038 0.000 1.902 297 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 297 A C 1.939 179.562 177.584 0.066 0.000 1.181 297 A CA 1.820 53.888 52.037 0.051 0.000 0.623 297 A CB -0.562 18.463 19.000 0.041 0.000 0.818 297 A HN 0.647 nan 8.150 nan 0.000 0.443 298 E N -0.333 119.889 120.200 0.036 0.000 2.051 298 E HA -0.076 4.272 4.350 -0.002 0.000 0.192 298 E C 2.319 178.918 176.600 -0.001 0.000 0.991 298 E CA 1.058 57.469 56.400 0.019 0.000 0.799 298 E CB -0.283 29.422 29.700 0.008 0.000 0.748 298 E HN 0.609 nan 8.360 nan 0.000 0.449 299 A N 0.434 123.249 122.820 -0.009 0.000 1.902 299 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 299 A C 2.028 179.553 177.584 -0.098 0.000 1.181 299 A CA 1.351 53.359 52.037 -0.048 0.000 0.623 299 A CB -0.773 18.200 19.000 -0.045 0.000 0.818 299 A HN 0.408 nan 8.150 nan 0.000 0.443 300 Y N 0.511 120.696 120.300 -0.191 0.000 2.114 300 Y HA -0.193 4.356 4.550 -0.002 0.000 0.284 300 Y C 2.015 177.796 175.900 -0.198 0.000 1.143 300 Y CA 2.044 59.970 58.100 -0.289 0.000 1.135 300 Y CB -0.343 37.942 38.460 -0.291 0.000 0.980 300 Y HN 0.213 nan 8.280 nan 0.000 0.499 301 L N -0.208 120.994 121.223 -0.034 0.000 2.083 301 L HA -0.243 4.095 4.340 -0.002 0.000 0.209 301 L C 2.756 179.551 176.870 -0.126 0.000 1.083 301 L CA 1.674 56.480 54.840 -0.056 0.000 0.752 301 L CB -0.842 41.246 42.059 0.049 0.000 0.899 301 L HN 0.403 nan 8.230 nan 0.000 0.433 302 S N -0.436 115.195 115.700 -0.115 0.000 2.383 302 S HA -0.261 4.207 4.470 -0.002 0.000 0.227 302 S C 2.046 176.554 174.600 -0.155 0.000 1.026 302 S CA 1.124 59.262 58.200 -0.104 0.000 0.981 302 S CB -0.441 62.717 63.200 -0.071 0.000 0.818 302 S HN 0.404 nan 8.310 nan 0.000 0.472 303 M N 0.481 119.934 119.600 -0.245 0.000 2.080 303 M HA -0.052 4.427 4.480 -0.002 0.000 0.260 303 M C 2.149 178.266 176.300 -0.306 0.000 1.068 303 M CA 1.671 56.795 55.300 -0.292 0.000 1.109 303 M CB -0.301 32.041 32.600 -0.429 0.000 1.342 303 M HN 0.460 nan 8.290 nan 0.000 0.405 304 L N 0.140 121.106 121.223 -0.427 0.000 2.093 304 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 304 L C 2.423 179.228 176.870 -0.108 0.000 1.085 304 L CA 2.228 56.880 54.840 -0.312 0.000 0.755 304 L CB -0.580 41.256 42.059 -0.372 0.000 0.904 304 L HN 0.538 nan 8.230 nan 0.000 0.435 305 S N -1.871 113.777 115.700 -0.086 0.000 2.575 305 S HA 0.116 4.584 4.470 -0.002 0.000 0.215 305 S C 0.984 175.572 174.600 -0.020 0.000 0.966 305 S CA 0.014 58.202 58.200 -0.020 0.000 0.911 305 S CB -0.730 62.465 63.200 -0.009 0.000 0.780 305 S HN 0.587 nan 8.310 nan 0.000 0.514 306 S N 0.000 115.673 115.700 -0.045 0.000 2.498 306 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 306 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 306 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517