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 1cfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYTSLGERVT ITcKASQDIN SFLTWFLQKP GKSPKTLIYR DATA SEQUENCE ANRLMIGVPS RFSGSGSGQT YSLTISSLEY EDMGIYYcLQ YDDFPLTFGA DATA SEQUENCE GTKLDLKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKEINVKWKI DATA SEQUENCE DGSERQNGVL DSWTEQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 1.160 121.733 120.570 0.006 0.000 2.371 2 I HA 0.206 4.376 4.170 0.000 0.000 0.282 2 I C 0.192 176.313 176.117 0.008 0.000 1.031 2 I CA -0.392 60.908 61.300 -0.000 0.000 1.180 2 I CB 0.835 38.823 38.000 -0.019 0.000 1.336 2 I HN 0.056 nan 8.210 nan 0.000 0.467 3 K N 6.152 126.562 120.400 0.017 0.000 2.472 3 K HA 0.208 4.529 4.320 0.000 0.000 0.280 3 K C -0.469 176.145 176.600 0.024 0.000 1.028 3 K CA 0.161 56.463 56.287 0.026 0.000 1.045 3 K CB 0.431 32.947 32.500 0.028 0.000 0.902 3 K HN 0.408 nan 8.250 nan 0.000 0.478 4 M N 2.976 122.595 119.600 0.032 0.000 2.205 4 M HA 0.173 4.653 4.480 0.000 0.000 0.344 4 M C -0.558 175.773 176.300 0.051 0.000 1.085 4 M CA -0.310 55.007 55.300 0.029 0.000 1.001 4 M CB 1.474 34.081 32.600 0.012 0.000 1.626 4 M HN 0.433 nan 8.290 nan 0.000 0.442 5 T N 3.274 117.860 114.554 0.054 0.000 2.809 5 T HA 0.408 4.758 4.350 0.000 0.000 0.296 5 T C -0.230 174.520 174.700 0.083 0.000 1.015 5 T CA -0.566 61.571 62.100 0.063 0.000 0.954 5 T CB 1.248 70.147 68.868 0.052 0.000 0.950 5 T HN 0.580 nan 8.240 nan 0.000 0.450 6 Q N 2.749 122.605 119.800 0.094 0.000 2.333 6 Q HA 0.596 4.936 4.340 0.000 0.000 0.265 6 Q C -0.884 175.171 176.000 0.092 0.000 0.989 6 Q CA -0.595 55.283 55.803 0.125 0.000 0.842 6 Q CB 1.109 29.939 28.738 0.154 0.000 1.262 6 Q HN 0.695 nan 8.270 nan 0.000 0.451 7 S N 4.222 119.975 115.700 0.088 0.000 2.541 7 S HA 0.733 5.203 4.470 0.000 0.000 0.280 7 S C -2.735 171.886 174.600 0.036 0.000 1.112 7 S CA -1.298 56.932 58.200 0.050 0.000 0.925 7 S CB 1.790 65.014 63.200 0.041 0.000 1.067 7 S HN 0.502 nan 8.310 nan 0.000 0.479 8 P HA 0.250 nan 4.420 nan 0.000 0.286 8 P C 0.740 178.039 177.300 -0.002 0.000 1.293 8 P CA -0.394 62.706 63.100 -0.001 0.000 0.770 8 P CB 0.413 32.100 31.700 -0.020 0.000 1.206 9 S N -1.909 113.779 115.700 -0.020 0.000 2.458 9 S HA 0.103 4.573 4.470 0.000 0.000 0.223 9 S C 0.373 174.939 174.600 -0.057 0.000 1.019 9 S CA 0.616 58.799 58.200 -0.028 0.000 0.937 9 S CB -0.460 62.722 63.200 -0.030 0.000 0.788 9 S HN 0.497 nan 8.310 nan 0.000 0.511 10 S N 0.366 116.017 115.700 -0.081 0.000 2.570 10 S HA 0.720 5.190 4.470 0.000 0.000 0.270 10 S C -1.013 173.503 174.600 -0.140 0.000 1.149 10 S CA -0.915 57.210 58.200 -0.126 0.000 0.837 10 S CB 1.771 64.853 63.200 -0.196 0.000 1.124 10 S HN 0.511 nan 8.310 nan 0.000 0.465 11 M N 1.395 120.898 119.600 -0.161 0.000 2.534 11 M HA 0.496 4.976 4.480 0.000 0.000 0.280 11 M C -2.529 173.728 176.300 -0.072 0.000 1.217 11 M CA -0.512 54.721 55.300 -0.110 0.000 0.893 11 M CB 1.859 34.440 32.600 -0.032 0.000 1.730 11 M HN 0.856 nan 8.290 nan 0.000 0.483 12 Y N 1.986 122.339 120.300 0.088 0.000 2.464 12 Y HA 0.539 5.090 4.550 0.000 0.000 0.326 12 Y C 0.087 176.048 175.900 0.102 0.000 0.969 12 Y CA -0.465 57.717 58.100 0.136 0.000 1.270 12 Y CB 1.471 40.035 38.460 0.173 0.000 1.103 12 Y HN 0.623 nan 8.280 nan 0.000 0.491 13 T N -1.207 113.497 114.554 0.250 0.000 2.916 13 T HA 0.870 5.220 4.350 0.000 0.000 0.292 13 T C -0.316 174.454 174.700 0.116 0.000 1.064 13 T CA -1.038 61.146 62.100 0.141 0.000 1.011 13 T CB 1.821 70.743 68.868 0.090 0.000 1.152 13 T HN 0.354 nan 8.240 nan 0.000 0.510 14 S N 0.567 116.309 115.700 0.070 0.000 2.566 14 S HA 0.643 5.113 4.470 0.000 0.000 0.298 14 S C -0.120 174.503 174.600 0.039 0.000 1.083 14 S CA -1.199 57.031 58.200 0.050 0.000 0.978 14 S CB 0.705 63.922 63.200 0.027 0.000 1.073 14 S HN 0.796 nan 8.310 nan 0.000 0.491 15 L N 2.107 123.355 121.223 0.042 0.000 2.615 15 L HA 0.288 4.628 4.340 0.000 0.000 0.284 15 L C 1.585 178.461 176.870 0.010 0.000 1.237 15 L CA 1.372 56.232 54.840 0.034 0.000 0.905 15 L CB -0.504 41.578 42.059 0.038 0.000 1.149 15 L HN 1.290 nan 8.230 nan 0.000 0.499 16 G N 2.339 111.138 108.800 -0.002 0.000 2.284 16 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 16 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 16 G C 0.183 175.068 174.900 -0.025 0.000 1.009 16 G CA 0.003 45.094 45.100 -0.015 0.000 0.625 16 G HN 0.581 nan 8.290 nan 0.000 0.501 17 E N 0.653 120.842 120.200 -0.018 0.000 2.349 17 E HA 0.626 4.976 4.350 0.000 0.000 0.262 17 E C 0.569 177.139 176.600 -0.049 0.000 1.088 17 E CA -0.767 55.618 56.400 -0.025 0.000 0.899 17 E CB 0.472 30.167 29.700 -0.007 0.000 1.044 17 E HN 0.426 nan 8.360 nan 0.000 0.420 18 R N 2.575 123.042 120.500 -0.056 0.000 2.242 18 R HA 0.298 4.638 4.340 0.000 0.000 0.334 18 R C -1.346 174.902 176.300 -0.086 0.000 1.071 18 R CA -0.352 55.700 56.100 -0.080 0.000 0.922 18 R CB 0.102 30.361 30.300 -0.067 0.000 1.023 18 R HN 0.265 nan 8.270 nan 0.000 0.458 19 V N 4.337 124.178 119.914 -0.122 0.000 2.539 19 V HA 0.438 4.558 4.120 0.000 0.000 0.292 19 V C -0.160 175.831 176.094 -0.173 0.000 1.045 19 V CA -0.495 61.722 62.300 -0.137 0.000 0.945 19 V CB 1.970 33.694 31.823 -0.166 0.000 0.993 19 V HN 0.867 nan 8.190 nan 0.000 0.464 20 T N 5.617 120.080 114.554 -0.151 0.000 2.881 20 T HA 0.644 4.994 4.350 0.000 0.000 0.291 20 T C -0.540 174.065 174.700 -0.158 0.000 0.990 20 T CA -0.186 61.816 62.100 -0.164 0.000 0.976 20 T CB 1.116 69.919 68.868 -0.107 0.000 0.970 20 T HN 0.364 nan 8.240 nan 0.000 0.438 21 I N 2.237 122.672 120.570 -0.225 0.000 2.412 21 I HA 0.480 4.650 4.170 0.000 0.000 0.296 21 I C 0.330 176.416 176.117 -0.051 0.000 0.987 21 I CA -0.552 60.651 61.300 -0.160 0.000 1.180 21 I CB 2.007 39.835 38.000 -0.285 0.000 1.340 21 I HN 0.475 nan 8.210 nan 0.000 0.455 22 T N 3.993 118.606 114.554 0.097 0.000 2.888 22 T HA 0.391 4.741 4.350 0.000 0.000 0.284 22 T C -1.070 173.828 174.700 0.331 0.000 1.017 22 T CA -0.327 61.896 62.100 0.205 0.000 1.022 22 T CB 1.385 70.317 68.868 0.106 0.000 1.013 22 T HN 0.518 nan 8.240 nan 0.000 0.465 23 c N 3.225 122.061 118.600 0.393 0.000 2.369 23 c HA 0.618 5.188 4.570 0.000 0.000 0.322 23 c C -0.202 174.005 174.090 0.195 0.000 1.258 23 c CA -0.801 55.682 56.329 0.258 0.000 1.487 23 c CB 0.393 42.938 42.510 0.057 0.000 2.165 23 c HN 0.756 nan 8.230 nan 0.000 0.483 24 K N 2.768 123.241 120.400 0.122 0.000 2.376 24 K HA 0.715 5.035 4.320 0.000 0.000 0.257 24 K C -0.701 175.942 176.600 0.072 0.000 0.939 24 K CA -0.111 56.232 56.287 0.093 0.000 0.809 24 K CB 1.838 34.374 32.500 0.060 0.000 1.121 24 K HN 0.793 nan 8.250 nan 0.000 0.425 25 A N 1.436 124.306 122.820 0.082 0.000 2.312 25 A HA 0.266 4.586 4.320 0.000 0.000 0.326 25 A C 0.935 178.539 177.584 0.034 0.000 1.172 25 A CA -0.436 51.631 52.037 0.051 0.000 0.821 25 A CB 0.961 19.997 19.000 0.061 0.000 1.166 25 A HN 0.804 nan 8.150 nan 0.000 0.493 26 S N 1.155 116.867 115.700 0.020 0.000 2.507 26 S HA -0.003 4.467 4.470 0.000 0.000 0.235 26 S C 0.612 175.218 174.600 0.009 0.000 0.988 26 S CA 1.017 59.226 58.200 0.014 0.000 0.944 26 S CB -0.259 62.948 63.200 0.012 0.000 0.762 26 S HN 0.755 nan 8.310 nan 0.000 0.526 27 Q N -0.339 119.467 119.800 0.009 0.000 2.687 27 Q HA 0.372 4.712 4.340 0.000 0.000 0.305 27 Q C -1.686 174.322 176.000 0.012 0.000 1.006 27 Q CA -0.975 54.831 55.803 0.004 0.000 0.763 27 Q CB 0.823 29.560 28.738 -0.002 0.000 1.506 27 Q HN 0.099 nan 8.270 nan 0.000 0.459 28 D N 1.898 122.300 120.400 0.003 0.000 2.338 28 D HA 0.127 4.767 4.640 0.000 0.000 0.255 28 D C 0.246 176.544 176.300 -0.004 0.000 1.237 28 D CA 0.217 54.219 54.000 0.003 0.000 0.883 28 D CB 0.639 41.430 40.800 -0.016 0.000 1.087 28 D HN 0.466 nan 8.370 nan 0.000 0.485 29 I N 0.344 120.920 120.570 0.011 0.000 3.891 29 I HA 0.137 4.307 4.170 0.000 0.000 0.331 29 I C 0.142 176.152 176.117 -0.179 0.000 1.406 29 I CA -0.473 60.790 61.300 -0.062 0.000 1.139 29 I CB -0.120 37.818 38.000 -0.103 0.000 1.056 29 I HN 0.120 nan 8.210 nan 0.000 0.399 30 N N 1.607 120.191 118.700 -0.194 0.000 2.725 30 N HA -0.243 4.497 4.740 0.000 0.000 0.249 30 N C 0.345 175.415 175.510 -0.734 0.000 1.103 30 N CA 1.223 54.022 53.050 -0.419 0.000 0.707 30 N CB -1.571 36.635 38.487 -0.468 0.000 1.043 30 N HN 0.756 nan 8.380 nan 0.000 0.553 31 S N -3.215 112.269 115.700 -0.360 0.000 3.476 31 S HA -0.253 4.217 4.470 0.000 0.000 0.309 31 S C 0.045 174.312 174.600 -0.554 0.000 1.222 31 S CA 0.886 58.887 58.200 -0.331 0.000 0.922 31 S CB -1.932 61.161 63.200 -0.178 0.000 1.023 31 S HN 0.392 nan 8.310 nan 0.000 0.591 32 F N 1.606 121.277 119.950 -0.465 0.000 2.573 32 F HA 0.662 5.189 4.527 0.000 0.000 0.349 32 F C 0.254 175.521 175.800 -0.887 0.000 1.213 32 F CA -0.992 56.471 58.000 -0.896 0.000 1.300 32 F CB 0.180 38.522 39.000 -1.096 0.000 1.661 32 F HN 0.291 nan 8.300 nan 0.000 0.616 33 L N 0.924 121.919 121.223 -0.379 0.000 2.408 33 L HA 0.713 5.054 4.340 0.000 0.000 0.268 33 L C -0.405 176.468 176.870 0.006 0.000 0.986 33 L CA 0.029 54.669 54.840 -0.333 0.000 0.820 33 L CB 2.191 43.778 42.059 -0.787 0.000 1.303 33 L HN 0.140 nan 8.230 nan 0.000 0.411 34 T N 2.380 116.927 114.554 -0.012 0.000 2.861 34 T HA 0.480 4.830 4.350 0.000 0.000 0.287 34 T C -1.498 173.186 174.700 -0.027 0.000 1.003 34 T CA -0.134 62.037 62.100 0.118 0.000 0.977 34 T CB 0.892 69.899 68.868 0.232 0.000 0.996 34 T HN 0.449 nan 8.240 nan 0.000 0.448 35 W N 3.706 125.142 121.300 0.228 0.000 2.573 35 W HA 0.691 5.351 4.660 0.000 0.000 0.326 35 W C -0.687 176.016 176.519 0.306 0.000 1.049 35 W CA -0.872 56.584 57.345 0.186 0.000 1.220 35 W CB 1.212 30.763 29.460 0.152 0.000 1.373 35 W HN 0.650 nan 8.180 nan 0.000 0.507 36 F N 1.874 122.125 119.950 0.501 0.000 2.654 36 F HA 0.716 5.243 4.527 0.000 0.000 0.308 36 F C -2.222 173.735 175.800 0.262 0.000 1.108 36 F CA -1.841 56.347 58.000 0.313 0.000 0.957 36 F CB 0.595 39.732 39.000 0.229 0.000 1.309 36 F HN 0.120 nan 8.300 nan 0.000 0.446 37 L N 2.796 124.247 121.223 0.380 0.000 2.313 37 L HA 0.518 4.858 4.340 0.000 0.000 0.283 37 L C -0.828 176.113 176.870 0.118 0.000 1.013 37 L CA -0.248 54.590 54.840 -0.004 0.000 0.816 37 L CB 1.725 43.664 42.059 -0.199 0.000 1.236 37 L HN 0.802 nan 8.230 nan 0.000 0.419 38 Q N 4.596 124.437 119.800 0.068 0.000 2.372 38 Q HA 0.313 4.653 4.340 0.000 0.000 0.259 38 Q C -0.956 175.023 176.000 -0.034 0.000 0.993 38 Q CA -0.488 55.377 55.803 0.103 0.000 0.854 38 Q CB 1.327 30.232 28.738 0.279 0.000 1.231 38 Q HN 0.552 nan 8.270 nan 0.000 0.462 39 K N 4.293 124.670 120.400 -0.038 0.000 2.201 39 K HA 0.313 4.633 4.320 0.000 0.000 0.278 39 K C -2.270 174.313 176.600 -0.029 0.000 1.027 39 K CA -1.837 54.414 56.287 -0.060 0.000 0.909 39 K CB 0.959 33.418 32.500 -0.068 0.000 1.062 39 K HN 0.345 nan 8.250 nan 0.000 0.465 40 P HA -0.099 nan 4.420 nan 0.000 0.258 40 P C 0.411 177.707 177.300 -0.006 0.000 1.187 40 P CA 0.868 63.962 63.100 -0.009 0.000 0.767 40 P CB 0.363 32.056 31.700 -0.011 0.000 0.770 41 G N 1.979 110.781 108.800 0.002 0.000 2.176 41 G HA2 -0.179 3.781 3.960 0.000 0.000 0.232 41 G HA3 -0.179 3.781 3.960 0.000 0.000 0.232 41 G C 0.106 175.002 174.900 -0.006 0.000 0.986 41 G CA -0.199 44.901 45.100 -0.000 0.000 0.643 41 G HN 0.586 nan 8.290 nan 0.000 0.522 42 K N 0.511 120.906 120.400 -0.007 0.000 2.395 42 K HA 0.631 4.951 4.320 0.000 0.000 0.247 42 K C 0.390 176.980 176.600 -0.017 0.000 0.973 42 K CA 0.034 56.313 56.287 -0.014 0.000 0.828 42 K CB 1.805 34.295 32.500 -0.017 0.000 1.272 42 K HN 0.410 nan 8.250 nan 0.000 0.439 43 S N 1.462 117.142 115.700 -0.032 0.000 2.565 43 S HA 0.336 4.806 4.470 0.000 0.000 0.276 43 S C -2.452 172.112 174.600 -0.061 0.000 1.326 43 S CA -1.227 56.939 58.200 -0.056 0.000 1.045 43 S CB 0.479 63.638 63.200 -0.069 0.000 0.918 43 S HN 0.286 nan 8.310 nan 0.000 0.505 44 P HA 0.071 nan 4.420 nan 0.000 0.264 44 P C -0.640 176.603 177.300 -0.096 0.000 1.173 44 P CA 0.149 63.187 63.100 -0.104 0.000 0.761 44 P CB 0.291 31.722 31.700 -0.448 0.000 0.794 45 K N 1.607 122.010 120.400 0.004 0.000 2.358 45 K HA 0.322 4.642 4.320 0.000 0.000 0.260 45 K C -0.402 176.254 176.600 0.092 0.000 0.956 45 K CA -0.449 55.844 56.287 0.010 0.000 0.834 45 K CB 1.073 33.574 32.500 0.001 0.000 1.102 45 K HN 0.357 nan 8.250 nan 0.000 0.431 46 T N 4.131 118.721 114.554 0.059 0.000 2.884 46 T HA 0.171 4.521 4.350 0.000 0.000 0.298 46 T C 1.290 176.073 174.700 0.138 0.000 0.998 46 T CA -0.062 62.126 62.100 0.147 0.000 1.124 46 T CB 0.606 69.524 68.868 0.084 0.000 0.931 46 T HN 0.467 nan 8.240 nan 0.000 0.531 47 L N 2.032 123.379 121.223 0.207 0.000 2.586 47 L HA 0.511 4.851 4.340 0.000 0.000 0.204 47 L C 0.146 177.146 176.870 0.216 0.000 1.053 47 L CA 0.130 55.041 54.840 0.118 0.000 0.856 47 L CB 0.215 42.290 42.059 0.027 0.000 1.192 47 L HN 0.458 nan 8.230 nan 0.000 0.484 48 I N -0.195 120.574 120.570 0.332 0.000 2.619 48 I HA 0.312 4.482 4.170 0.000 0.000 0.292 48 I C -1.249 175.109 176.117 0.401 0.000 1.100 48 I CA -0.820 60.686 61.300 0.343 0.000 1.043 48 I CB 2.307 40.523 38.000 0.360 0.000 1.239 48 I HN -0.035 nan 8.210 nan 0.000 0.420 49 Y N 2.905 123.320 120.300 0.191 0.000 2.602 49 Y HA 0.665 5.215 4.550 0.000 0.000 0.342 49 Y C 0.359 176.380 175.900 0.201 0.000 1.029 49 Y CA -2.588 55.618 58.100 0.177 0.000 1.080 49 Y CB 0.646 39.168 38.460 0.104 0.000 1.284 49 Y HN 0.675 nan 8.280 nan 0.000 0.485 50 R N 1.433 122.135 120.500 0.336 0.000 2.955 50 R HA -0.158 4.182 4.340 0.000 0.000 0.239 50 R C 0.606 176.937 176.300 0.052 0.000 0.848 50 R CA 1.292 57.545 56.100 0.255 0.000 0.586 50 R CB -1.792 28.710 30.300 0.337 0.000 1.098 50 R HN 2.353 nan 8.270 nan 0.000 0.499 51 A N 0.831 123.669 122.820 0.030 0.000 1.467 51 A HA -0.458 3.862 4.320 0.000 0.000 0.224 51 A C 1.243 178.924 177.584 0.161 0.000 0.419 51 A CA 1.785 53.860 52.037 0.064 0.000 1.100 51 A CB -2.028 17.019 19.000 0.079 0.000 1.463 51 A HN 1.415 nan 8.150 nan 0.000 0.719 52 N N -1.047 117.692 118.700 0.065 0.000 2.184 52 N HA 0.375 5.115 4.740 0.000 0.000 0.234 52 N C -0.180 175.300 175.510 -0.049 0.000 1.282 52 N CA 0.163 53.244 53.050 0.051 0.000 0.877 52 N CB 0.227 38.743 38.487 0.049 0.000 1.184 52 N HN 0.515 nan 8.380 nan 0.000 0.510 53 R N 0.688 121.053 120.500 -0.225 0.000 2.229 53 R HA 0.399 4.739 4.340 0.000 0.000 0.328 53 R C -0.260 175.898 176.300 -0.237 0.000 1.009 53 R CA -0.442 55.431 56.100 -0.378 0.000 0.864 53 R CB 0.932 30.689 30.300 -0.905 0.000 1.085 53 R HN 0.203 nan 8.270 nan 0.000 0.453 54 L N 4.015 125.229 121.223 -0.015 0.000 2.410 54 L HA 0.136 4.476 4.340 0.000 0.000 0.273 54 L C 0.479 177.483 176.870 0.222 0.000 1.144 54 L CA -0.002 54.909 54.840 0.118 0.000 0.863 54 L CB 0.490 42.619 42.059 0.116 0.000 1.140 54 L HN 0.414 nan 8.230 nan 0.000 0.463 55 M N 3.638 123.411 119.600 0.288 0.000 2.252 55 M HA 0.057 4.537 4.480 0.000 0.000 0.333 55 M C -0.019 176.378 176.300 0.162 0.000 1.111 55 M CA -0.224 55.238 55.300 0.271 0.000 1.140 55 M CB 0.517 33.225 32.600 0.179 0.000 1.538 55 M HN 0.250 nan 8.290 nan 0.000 0.448 56 I N 1.949 122.595 120.570 0.126 0.000 2.683 56 I HA 0.254 4.424 4.170 0.000 0.000 0.286 56 I C 1.403 177.559 176.117 0.065 0.000 1.175 56 I CA 0.873 62.225 61.300 0.088 0.000 1.429 56 I CB -0.426 37.612 38.000 0.064 0.000 1.371 56 I HN 0.955 nan 8.210 nan 0.000 0.569 57 G N 3.433 112.271 108.800 0.064 0.000 2.475 57 G HA2 -0.209 3.751 3.960 0.000 0.000 0.209 57 G HA3 -0.209 3.751 3.960 0.000 0.000 0.209 57 G C 0.285 175.225 174.900 0.067 0.000 1.127 57 G CA -0.211 44.921 45.100 0.054 0.000 0.681 57 G HN 0.611 nan 8.290 nan 0.000 0.517 58 V N 4.595 124.551 119.914 0.068 0.000 2.720 58 V HA 0.319 4.439 4.120 0.000 0.000 0.307 58 V C -0.859 175.326 176.094 0.152 0.000 1.071 58 V CA 0.142 62.487 62.300 0.076 0.000 1.199 58 V CB 0.517 32.375 31.823 0.058 0.000 0.900 58 V HN 0.471 nan 8.190 nan 0.000 0.494 59 P HA 0.212 nan 4.420 nan 0.000 0.274 59 P C 0.380 177.838 177.300 0.263 0.000 1.237 59 P CA -0.427 62.819 63.100 0.243 0.000 0.793 59 P CB 0.537 32.399 31.700 0.271 0.000 0.977 60 S N -0.142 115.645 115.700 0.144 0.000 2.603 60 S HA 0.042 4.512 4.470 0.000 0.000 0.220 60 S C 1.665 176.283 174.600 0.030 0.000 0.967 60 S CA -0.129 58.130 58.200 0.099 0.000 0.920 60 S CB -0.482 62.753 63.200 0.058 0.000 0.773 60 S HN 0.390 nan 8.310 nan 0.000 0.529 61 R N 0.337 120.811 120.500 -0.042 0.000 2.127 61 R HA 0.031 4.371 4.340 0.000 0.000 0.238 61 R C -0.486 175.582 176.300 -0.388 0.000 1.134 61 R CA 0.832 56.785 56.100 -0.245 0.000 0.975 61 R CB -0.125 29.956 30.300 -0.366 0.000 0.865 61 R HN 0.393 nan 8.270 nan 0.000 0.447 62 F N 0.210 120.152 119.950 -0.014 0.000 2.412 62 F HA 0.139 4.666 4.527 0.000 0.000 0.348 62 F C 0.605 176.385 175.800 -0.034 0.000 1.102 62 F CA 0.061 58.040 58.000 -0.034 0.000 1.196 62 F CB 1.443 40.449 39.000 0.010 0.000 1.144 62 F HN -0.093 nan 8.300 nan 0.000 0.541 63 S N 1.715 117.463 115.700 0.079 0.000 2.547 63 S HA 0.861 5.332 4.470 0.000 0.000 0.270 63 S C -0.851 173.749 174.600 0.002 0.000 1.150 63 S CA -0.563 57.662 58.200 0.043 0.000 0.850 63 S CB 1.564 64.764 63.200 0.001 0.000 1.118 63 S HN 0.981 nan 8.310 nan 0.000 0.461 64 G N 1.059 109.890 108.800 0.052 0.000 2.498 64 G HA2 0.629 4.589 3.960 0.000 0.000 0.312 64 G HA3 0.629 4.589 3.960 0.000 0.000 0.312 64 G C 0.012 175.003 174.900 0.153 0.000 1.230 64 G CA -0.269 44.897 45.100 0.109 0.000 0.968 64 G HN 1.397 nan 8.290 nan 0.000 0.481 65 S N -1.049 114.815 115.700 0.274 0.000 4.338 65 S HA -0.104 4.366 4.470 0.000 0.000 0.319 65 S C 1.457 176.181 174.600 0.207 0.000 1.781 65 S CA 0.898 59.317 58.200 0.365 0.000 1.673 65 S CB -0.851 62.773 63.200 0.706 0.000 0.540 65 S HN 1.503 nan 8.310 nan 0.000 0.269 66 G N -0.614 108.276 108.800 0.151 0.000 2.851 66 G HA2 0.664 4.624 3.960 0.000 0.000 0.208 66 G HA3 0.664 4.624 3.960 0.000 0.000 0.208 66 G C -0.237 174.588 174.900 -0.126 0.000 1.894 66 G CA 0.628 45.682 45.100 -0.076 0.000 0.732 66 G HN 1.800 nan 8.290 nan 0.000 0.802 67 S N -3.446 111.967 115.700 -0.479 0.000 2.655 67 S HA 0.549 5.019 4.470 0.000 0.000 0.263 67 S C 0.684 175.035 174.600 -0.416 0.000 1.091 67 S CA 0.412 58.441 58.200 -0.285 0.000 0.865 67 S CB 0.685 63.838 63.200 -0.079 0.000 1.146 67 S HN 2.401 nan 8.310 nan 0.000 0.482 68 G N 1.748 110.457 108.800 -0.153 0.000 2.595 68 G HA2 -0.381 3.579 3.960 0.000 0.000 0.297 68 G HA3 -0.381 3.579 3.960 0.000 0.000 0.297 68 G C 0.609 175.448 174.900 -0.102 0.000 1.181 68 G CA 1.729 46.756 45.100 -0.122 0.000 0.963 68 G HN 1.864 nan 8.290 nan 0.000 0.541 69 Q N 0.009 119.707 119.800 -0.169 0.000 2.140 69 Q HA 0.389 4.729 4.340 0.000 0.000 0.227 69 Q C 0.634 176.576 176.000 -0.097 0.000 0.798 69 Q CA 1.180 56.955 55.803 -0.047 0.000 0.987 69 Q CB 0.849 29.584 28.738 -0.005 0.000 1.161 69 Q HN 0.912 nan 8.270 nan 0.000 0.480 70 T N 0.036 114.390 114.554 -0.334 0.000 2.841 70 T HA 0.596 4.946 4.350 0.000 0.000 0.283 70 T C -1.653 172.775 174.700 -0.454 0.000 1.000 70 T CA -0.259 61.724 62.100 -0.195 0.000 0.977 70 T CB 0.968 69.783 68.868 -0.089 0.000 0.979 70 T HN 0.209 nan 8.240 nan 0.000 0.446 71 Y N 1.521 121.878 120.300 0.094 0.000 2.576 71 Y HA 0.663 5.213 4.550 0.000 0.000 0.346 71 Y C 0.307 176.388 175.900 0.302 0.000 1.018 71 Y CA -0.729 57.476 58.100 0.174 0.000 1.050 71 Y CB 2.612 41.169 38.460 0.161 0.000 1.280 71 Y HN 0.845 nan 8.280 nan 0.000 0.474 72 S N 2.221 118.183 115.700 0.437 0.000 2.546 72 S HA 0.616 5.086 4.470 0.000 0.000 0.274 72 S C -1.878 172.698 174.600 -0.039 0.000 1.121 72 S CA -0.923 57.422 58.200 0.242 0.000 0.887 72 S CB 1.955 65.189 63.200 0.057 0.000 1.094 72 S HN 0.715 nan 8.310 nan 0.000 0.474 73 L N 2.509 123.314 121.223 -0.696 0.000 2.280 73 L HA 0.561 4.901 4.340 0.000 0.000 0.287 73 L C -1.081 175.498 176.870 -0.485 0.000 1.023 73 L CA 0.012 54.333 54.840 -0.865 0.000 0.819 73 L CB 0.955 42.000 42.059 -1.689 0.000 1.212 73 L HN 0.887 nan 8.230 nan 0.000 0.420 74 T N 6.614 121.003 114.554 -0.275 0.000 2.799 74 T HA 0.507 4.857 4.350 0.000 0.000 0.286 74 T C 0.293 174.850 174.700 -0.240 0.000 0.973 74 T CA -0.233 61.734 62.100 -0.223 0.000 1.035 74 T CB 1.212 69.994 68.868 -0.143 0.000 0.932 74 T HN 0.456 nan 8.240 nan 0.000 0.469 75 I N 3.350 123.752 120.570 -0.279 0.000 2.307 75 I HA 0.143 4.314 4.170 0.000 0.000 0.289 75 I C 1.775 177.728 176.117 -0.274 0.000 1.021 75 I CA -0.459 60.622 61.300 -0.366 0.000 1.224 75 I CB 1.502 39.256 38.000 -0.410 0.000 1.376 75 I HN 0.784 nan 8.210 nan 0.000 0.470 76 S N 4.394 119.938 115.700 -0.261 0.000 2.351 76 S HA -0.135 4.335 4.470 0.000 0.000 0.220 76 S C 0.952 175.466 174.600 -0.144 0.000 1.035 76 S CA 1.022 59.121 58.200 -0.168 0.000 1.031 76 S CB -0.112 63.008 63.200 -0.133 0.000 0.928 76 S HN 0.688 nan 8.310 nan 0.000 0.433 77 S N 1.005 116.610 115.700 -0.160 0.000 2.647 77 S HA 0.532 5.003 4.470 0.000 0.000 0.300 77 S C -0.653 173.873 174.600 -0.124 0.000 1.129 77 S CA -0.982 57.151 58.200 -0.112 0.000 1.029 77 S CB 1.129 64.282 63.200 -0.077 0.000 1.007 77 S HN 0.521 nan 8.310 nan 0.000 0.484 78 L N 3.727 124.899 121.223 -0.085 0.000 2.455 78 L HA 0.395 4.735 4.340 0.000 0.000 0.272 78 L C 0.005 176.877 176.870 0.003 0.000 1.174 78 L CA 0.623 55.434 54.840 -0.050 0.000 0.869 78 L CB 0.519 42.570 42.059 -0.012 0.000 1.130 78 L HN 0.877 nan 8.230 nan 0.000 0.474 79 E N 2.843 123.066 120.200 0.039 0.000 2.312 79 E HA 0.066 4.416 4.350 0.000 0.000 0.267 79 E C -0.336 176.364 176.600 0.167 0.000 0.894 79 E CA -0.633 55.825 56.400 0.098 0.000 0.773 79 E CB 1.796 31.549 29.700 0.089 0.000 1.241 79 E HN 0.491 nan 8.360 nan 0.000 0.432 80 Y N 2.467 122.797 120.300 0.049 0.000 2.069 80 Y HA -0.335 4.215 4.550 0.000 0.000 0.278 80 Y C 1.585 177.528 175.900 0.072 0.000 1.175 80 Y CA 2.526 60.657 58.100 0.050 0.000 1.134 80 Y CB -0.007 38.472 38.460 0.032 0.000 0.965 80 Y HN 0.644 nan 8.280 nan 0.000 0.498 81 E N 0.224 120.496 120.200 0.120 0.000 2.208 81 E HA -0.235 4.115 4.350 0.000 0.000 0.202 81 E C 1.546 178.173 176.600 0.045 0.000 1.014 81 E CA 1.714 58.139 56.400 0.041 0.000 0.819 81 E CB -0.465 29.311 29.700 0.127 0.000 0.735 81 E HN 0.584 nan 8.360 nan 0.000 0.469 82 D N -0.420 120.068 120.400 0.146 0.000 2.378 82 D HA -0.052 4.588 4.640 0.000 0.000 0.227 82 D C 0.096 176.504 176.300 0.179 0.000 1.012 82 D CA 0.322 54.479 54.000 0.261 0.000 0.905 82 D CB -0.164 40.854 40.800 0.363 0.000 0.895 82 D HN 0.201 nan 8.370 nan 0.000 0.532 83 M N 0.600 120.208 119.600 0.013 0.000 2.194 83 M HA 0.387 4.867 4.480 0.000 0.000 0.347 83 M C 0.487 176.729 176.300 -0.096 0.000 1.439 83 M CA 0.336 55.621 55.300 -0.025 0.000 1.131 83 M CB 1.066 33.600 32.600 -0.111 0.000 1.733 83 M HN 0.062 nan 8.290 nan 0.000 0.467 84 G N 3.807 112.541 108.800 -0.111 0.000 2.340 84 G HA2 0.449 4.409 3.960 0.000 0.000 0.299 84 G HA3 0.449 4.409 3.960 0.000 0.000 0.299 84 G C -1.635 173.125 174.900 -0.234 0.000 1.291 84 G CA -1.034 43.954 45.100 -0.187 0.000 0.841 84 G HN 0.629 nan 8.290 nan 0.000 0.500 85 I N 0.212 120.626 120.570 -0.260 0.000 2.428 85 I HA 0.464 4.634 4.170 0.000 0.000 0.296 85 I C -0.769 175.040 176.117 -0.513 0.000 0.985 85 I CA -0.725 60.384 61.300 -0.318 0.000 1.260 85 I CB 1.349 39.156 38.000 -0.321 0.000 1.389 85 I HN 0.372 nan 8.210 nan 0.000 0.484 86 Y N 4.241 124.356 120.300 -0.309 0.000 2.420 86 Y HA 0.567 5.117 4.550 0.000 0.000 0.334 86 Y C -0.775 174.890 175.900 -0.390 0.000 1.094 86 Y CA -0.251 57.736 58.100 -0.188 0.000 1.126 86 Y CB 1.418 39.843 38.460 -0.059 0.000 1.217 86 Y HN 0.301 nan 8.280 nan 0.000 0.462 87 Y N 0.615 120.897 120.300 -0.030 0.000 2.513 87 Y HA 0.496 5.046 4.550 0.000 0.000 0.340 87 Y C -0.452 175.205 175.900 -0.406 0.000 1.055 87 Y CA -1.641 56.266 58.100 -0.322 0.000 1.020 87 Y CB 1.522 39.468 38.460 -0.857 0.000 1.301 87 Y HN 0.785 nan 8.280 nan 0.000 0.453 88 c N 4.013 122.524 118.600 -0.149 0.000 2.529 88 c HA 0.925 5.495 4.570 0.000 0.000 0.329 88 c C -1.303 172.645 174.090 -0.237 0.000 1.194 88 c CA -0.855 55.151 56.329 -0.538 0.000 1.779 88 c CB 1.394 43.235 42.510 -1.114 0.000 2.322 88 c HN 0.897 nan 8.230 nan 0.000 0.500 89 L N 3.389 124.464 121.223 -0.247 0.000 2.464 89 L HA 0.566 4.906 4.340 0.000 0.000 0.266 89 L C -0.977 175.804 176.870 -0.148 0.000 0.965 89 L CA -0.049 54.679 54.840 -0.186 0.000 0.833 89 L CB 2.115 44.117 42.059 -0.094 0.000 1.296 89 L HN 1.165 nan 8.230 nan 0.000 0.405 90 Q N 3.894 123.584 119.800 -0.184 0.000 2.230 90 Q HA 0.513 4.853 4.340 0.000 0.000 0.253 90 Q C -0.958 174.986 176.000 -0.093 0.000 0.919 90 Q CA -0.259 55.431 55.803 -0.189 0.000 0.908 90 Q CB 1.327 29.946 28.738 -0.197 0.000 1.245 90 Q HN 0.584 nan 8.270 nan 0.000 0.437 91 Y N -1.202 119.012 120.300 -0.144 0.000 2.809 91 Y HA 0.401 4.951 4.550 0.000 0.000 0.251 91 Y C 0.252 175.984 175.900 -0.279 0.000 1.136 91 Y CA -0.861 57.109 58.100 -0.217 0.000 1.185 91 Y CB -0.095 38.250 38.460 -0.191 0.000 1.260 91 Y HN 0.722 nan 8.280 nan 0.000 0.576 92 D N 0.841 121.045 120.400 -0.328 0.000 2.144 92 D HA -0.097 4.543 4.640 0.000 0.000 0.199 92 D C 0.138 176.283 176.300 -0.258 0.000 0.984 92 D CA 1.857 55.741 54.000 -0.194 0.000 0.834 92 D CB 0.388 41.167 40.800 -0.035 0.000 0.955 92 D HN 0.451 nan 8.370 nan 0.000 0.465 93 D N -2.483 117.742 120.400 -0.291 0.000 2.615 93 D HA 0.180 4.820 4.640 0.000 0.000 0.267 93 D C -1.293 174.796 176.300 -0.352 0.000 1.236 93 D CA -0.620 53.182 54.000 -0.330 0.000 0.839 93 D CB 0.832 41.548 40.800 -0.140 0.000 1.380 93 D HN -0.178 nan 8.370 nan 0.000 0.433 94 F N 1.243 121.178 119.950 -0.025 0.000 2.432 94 F HA 0.481 5.008 4.527 0.000 0.000 0.329 94 F C -1.057 174.734 175.800 -0.016 0.000 1.076 94 F CA -1.219 56.768 58.000 -0.023 0.000 1.018 94 F CB 0.288 39.277 39.000 -0.019 0.000 1.201 94 F HN 0.022 nan 8.300 nan 0.000 0.489 95 P HA 0.207 nan 4.420 nan 0.000 0.274 95 P C -0.933 176.459 177.300 0.153 0.000 1.260 95 P CA -0.360 62.873 63.100 0.221 0.000 0.793 95 P CB 0.925 32.694 31.700 0.115 0.000 1.048 96 L N 0.710 122.015 121.223 0.138 0.000 2.305 96 L HA 0.353 4.693 4.340 0.000 0.000 0.281 96 L C 0.882 177.670 176.870 -0.136 0.000 1.085 96 L CA -0.209 54.613 54.840 -0.030 0.000 0.813 96 L CB 1.034 43.066 42.059 -0.045 0.000 1.157 96 L HN 0.559 nan 8.230 nan 0.000 0.436 97 T N -0.663 113.751 114.554 -0.232 0.000 2.861 97 T HA 0.658 5.008 4.350 0.000 0.000 0.287 97 T C -0.625 173.915 174.700 -0.266 0.000 1.003 97 T CA -0.651 61.357 62.100 -0.152 0.000 0.977 97 T CB 1.316 70.166 68.868 -0.030 0.000 0.996 97 T HN 0.115 nan 8.240 nan 0.000 0.448 98 F N 0.902 120.870 119.950 0.031 0.000 2.440 98 F HA 0.723 5.250 4.527 0.000 0.000 0.328 98 F C 1.283 177.104 175.800 0.035 0.000 1.070 98 F CA -0.735 57.281 58.000 0.026 0.000 1.011 98 F CB 1.055 40.064 39.000 0.015 0.000 1.226 98 F HN 0.973 nan 8.300 nan 0.000 0.491 99 G N -0.182 108.754 108.800 0.226 0.000 2.599 99 G HA2 0.423 4.383 3.960 0.000 0.000 0.264 99 G HA3 0.423 4.383 3.960 0.000 0.000 0.264 99 G C 0.398 175.453 174.900 0.258 0.000 1.200 99 G CA -0.230 44.974 45.100 0.174 0.000 0.896 99 G HN 0.900 nan 8.290 nan 0.000 0.536 100 A N -0.566 122.372 122.820 0.198 0.000 2.238 100 A HA 0.562 4.882 4.320 0.000 0.000 0.208 100 A C 1.439 179.156 177.584 0.223 0.000 1.177 100 A CA 1.217 53.377 52.037 0.205 0.000 0.804 100 A CB -0.966 18.108 19.000 0.122 0.000 0.823 100 A HN 2.536 nan 8.150 nan 0.000 0.482 101 G N -2.076 106.813 108.800 0.149 0.000 2.730 101 G HA2 0.085 4.045 3.960 0.000 0.000 0.686 101 G HA3 0.085 4.045 3.960 0.000 0.000 0.686 101 G C -0.475 174.352 174.900 -0.121 0.000 1.343 101 G CA -0.351 44.600 45.100 -0.248 0.000 0.826 101 G HN 0.745 nan 8.290 nan 0.000 0.582 102 T N 1.760 116.214 114.554 -0.166 0.000 2.949 102 T HA 0.569 4.920 4.350 0.000 0.000 0.300 102 T C -0.174 174.494 174.700 -0.054 0.000 0.988 102 T CA -0.678 61.391 62.100 -0.052 0.000 0.993 102 T CB 1.481 70.364 68.868 0.025 0.000 0.984 102 T HN 0.641 nan 8.240 nan 0.000 0.442 103 K N 2.315 122.680 120.400 -0.059 0.000 2.172 103 K HA 0.646 4.967 4.320 0.000 0.000 0.276 103 K C -0.852 175.749 176.600 0.000 0.000 1.013 103 K CA -0.613 55.649 56.287 -0.042 0.000 0.913 103 K CB 0.799 33.266 32.500 -0.056 0.000 1.055 103 K HN 0.243 nan 8.250 nan 0.000 0.461 104 L N 2.863 124.117 121.223 0.051 0.000 2.322 104 L HA 0.437 4.777 4.340 0.000 0.000 0.281 104 L C -0.872 176.053 176.870 0.091 0.000 1.014 104 L CA -0.129 54.764 54.840 0.088 0.000 0.815 104 L CB 1.474 43.637 42.059 0.173 0.000 1.247 104 L HN 0.609 nan 8.230 nan 0.000 0.421 105 D N 1.930 122.414 120.400 0.140 0.000 2.581 105 D HA 0.471 5.111 4.640 0.000 0.000 0.232 105 D C -0.858 175.603 176.300 0.270 0.000 1.143 105 D CA -0.435 53.691 54.000 0.210 0.000 0.881 105 D CB 2.109 43.113 40.800 0.341 0.000 1.500 105 D HN 0.178 nan 8.370 nan 0.000 0.458 106 L N 1.271 122.624 121.223 0.216 0.000 2.371 106 L HA 0.313 4.653 4.340 0.000 0.000 0.272 106 L C 0.412 177.384 176.870 0.170 0.000 1.124 106 L CA -0.285 54.655 54.840 0.166 0.000 0.816 106 L CB 1.095 43.217 42.059 0.106 0.000 1.129 106 L HN 0.370 nan 8.230 nan 0.000 0.448 107 K N 4.438 124.893 120.400 0.092 0.000 2.123 107 K HA 0.661 4.981 4.320 0.000 0.000 0.259 107 K C -0.778 175.629 176.600 -0.322 0.000 0.960 107 K CA -0.602 55.672 56.287 -0.022 0.000 0.872 107 K CB 1.542 34.109 32.500 0.111 0.000 1.079 107 K HN 0.742 nan 8.250 nan 0.000 0.440 108 R N 1.185 121.253 120.500 -0.721 0.000 2.810 108 R HA 0.596 4.936 4.340 0.000 0.000 0.266 108 R C -1.207 174.941 176.300 -0.254 0.000 1.061 108 R CA -1.160 54.629 56.100 -0.519 0.000 0.943 108 R CB 0.566 30.508 30.300 -0.597 0.000 1.237 108 R HN 0.536 nan 8.270 nan 0.000 0.459 109 A N 1.031 123.767 122.820 -0.139 0.000 2.498 109 A HA 0.146 4.466 4.320 0.000 0.000 0.239 109 A C -0.440 177.177 177.584 0.054 0.000 1.068 109 A CA -0.069 51.954 52.037 -0.023 0.000 0.766 109 A CB -0.178 18.811 19.000 -0.020 0.000 1.003 109 A HN 0.614 nan 8.150 nan 0.000 0.497 110 D N 0.370 120.844 120.400 0.123 0.000 2.449 110 D HA 0.421 5.062 4.640 0.000 0.000 0.236 110 D C 0.157 176.578 176.300 0.202 0.000 1.149 110 D CA 1.509 55.637 54.000 0.213 0.000 0.878 110 D CB 0.922 41.804 40.800 0.137 0.000 1.198 110 D HN 0.762 nan 8.370 nan 0.000 0.446 111 A N 0.705 123.709 122.820 0.307 0.000 2.427 111 A HA 0.669 4.989 4.320 0.000 0.000 0.298 111 A C -0.678 177.126 177.584 0.367 0.000 1.036 111 A CA -0.632 51.563 52.037 0.263 0.000 0.701 111 A CB 1.565 20.689 19.000 0.207 0.000 1.250 111 A HN 0.532 nan 8.150 nan 0.000 0.412 112 A N 3.225 126.215 122.820 0.284 0.000 2.295 112 A HA 0.906 5.226 4.320 0.000 0.000 0.318 112 A C -2.527 175.163 177.584 0.177 0.000 1.134 112 A CA -1.748 50.460 52.037 0.285 0.000 0.827 112 A CB 0.057 19.199 19.000 0.237 0.000 1.136 112 A HN 0.596 nan 8.150 nan 0.000 0.493 113 P HA 0.212 nan 4.420 nan 0.000 0.271 113 P C -0.561 176.792 177.300 0.089 0.000 1.218 113 P CA 0.147 63.317 63.100 0.116 0.000 0.780 113 P CB 0.449 32.138 31.700 -0.020 0.000 0.901 114 T N 1.780 116.400 114.554 0.110 0.000 2.727 114 T HA 0.316 4.666 4.350 0.000 0.000 0.298 114 T C 0.298 175.058 174.700 0.101 0.000 0.942 114 T CA -0.424 61.730 62.100 0.089 0.000 0.997 114 T CB 0.168 69.087 68.868 0.086 0.000 0.917 114 T HN 0.086 nan 8.240 nan 0.000 0.487 115 V N 3.055 123.011 119.914 0.069 0.000 2.472 115 V HA 0.637 4.758 4.120 0.000 0.000 0.290 115 V C 0.272 176.412 176.094 0.077 0.000 1.037 115 V CA -0.628 61.715 62.300 0.071 0.000 0.908 115 V CB 1.783 33.609 31.823 0.005 0.000 0.985 115 V HN 0.896 nan 8.190 nan 0.000 0.454 116 S N 3.848 119.630 115.700 0.137 0.000 2.547 116 S HA 0.693 5.163 4.470 0.000 0.000 0.281 116 S C -0.856 173.762 174.600 0.031 0.000 1.118 116 S CA -0.383 57.864 58.200 0.078 0.000 0.947 116 S CB 1.715 65.071 63.200 0.259 0.000 1.053 116 S HN 0.663 nan 8.310 nan 0.000 0.482 117 I N 3.026 123.452 120.570 -0.240 0.000 2.509 117 I HA 0.611 4.781 4.170 0.000 0.000 0.293 117 I C -1.902 173.872 176.117 -0.572 0.000 1.020 117 I CA -0.990 60.219 61.300 -0.151 0.000 1.088 117 I CB 1.033 39.073 38.000 0.067 0.000 1.267 117 I HN 0.562 nan 8.210 nan 0.000 0.430 118 F N 7.513 127.411 119.950 -0.086 0.000 2.577 118 F HA 0.482 5.009 4.527 0.000 0.000 0.344 118 F C -2.286 173.305 175.800 -0.349 0.000 1.145 118 F CA -2.269 55.615 58.000 -0.193 0.000 0.996 118 F CB 0.977 39.894 39.000 -0.138 0.000 1.248 118 F HN 0.228 nan 8.300 nan 0.000 0.447 119 P HA 0.198 nan 4.420 nan 0.000 0.272 119 P C -2.460 174.650 177.300 -0.317 0.000 1.230 119 P CA -1.148 61.525 63.100 -0.711 0.000 0.788 119 P CB -0.029 31.047 31.700 -1.040 0.000 0.949 120 P HA -0.030 nan 4.420 nan 0.000 0.269 120 P C 0.270 177.472 177.300 -0.163 0.000 1.205 120 P CA 0.326 63.255 63.100 -0.285 0.000 0.780 120 P CB 0.224 31.653 31.700 -0.451 0.000 0.858 121 S N 0.079 115.708 115.700 -0.119 0.000 2.614 121 S HA 0.134 4.605 4.470 0.000 0.000 0.265 121 S C 1.681 176.249 174.600 -0.055 0.000 1.303 121 S CA 0.134 58.294 58.200 -0.066 0.000 1.000 121 S CB 0.149 63.315 63.200 -0.057 0.000 0.935 121 S HN 0.565 nan 8.310 nan 0.000 0.551 122 S N 2.451 118.136 115.700 -0.026 0.000 2.348 122 S HA -0.151 4.319 4.470 0.000 0.000 0.221 122 S C 1.428 176.017 174.600 -0.018 0.000 1.033 122 S CA 1.439 59.633 58.200 -0.010 0.000 1.010 122 S CB -0.906 62.295 63.200 0.003 0.000 0.891 122 S HN 0.833 nan 8.310 nan 0.000 0.442 123 E N 1.378 121.566 120.200 -0.021 0.000 2.086 123 E HA -0.340 4.010 4.350 0.000 0.000 0.205 123 E C 2.390 178.972 176.600 -0.030 0.000 1.027 123 E CA 1.803 58.190 56.400 -0.022 0.000 0.830 123 E CB -0.466 29.221 29.700 -0.023 0.000 0.751 123 E HN 0.852 nan 8.360 nan 0.000 0.456 124 Q N 0.922 120.694 119.800 -0.046 0.000 2.119 124 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 124 Q C 2.353 178.319 176.000 -0.058 0.000 0.972 124 Q CA 0.843 56.611 55.803 -0.059 0.000 0.847 124 Q CB -0.035 28.652 28.738 -0.085 0.000 0.903 124 Q HN 0.275 nan 8.270 nan 0.000 0.433 125 L N 0.456 121.645 121.223 -0.057 0.000 2.083 125 L HA -0.139 4.201 4.340 0.000 0.000 0.209 125 L C 2.216 179.082 176.870 -0.007 0.000 1.083 125 L CA 1.609 56.428 54.840 -0.034 0.000 0.752 125 L CB -0.355 41.698 42.059 -0.009 0.000 0.899 125 L HN 0.241 nan 8.230 nan 0.000 0.433 126 T N -1.780 112.770 114.554 -0.006 0.000 3.139 126 T HA -0.105 4.246 4.350 0.000 0.000 0.267 126 T C 1.668 176.365 174.700 -0.005 0.000 1.164 126 T CA 1.150 63.250 62.100 -0.001 0.000 1.075 126 T CB -0.268 68.600 68.868 -0.002 0.000 0.904 126 T HN 0.503 nan 8.240 nan 0.000 0.540 127 S N -0.257 115.436 115.700 -0.012 0.000 2.559 127 S HA 0.461 4.931 4.470 0.000 0.000 0.226 127 S C 1.700 176.293 174.600 -0.012 0.000 1.000 127 S CA 0.378 58.570 58.200 -0.013 0.000 0.948 127 S CB 0.131 63.319 63.200 -0.020 0.000 0.870 127 S HN 0.612 nan 8.310 nan 0.000 0.497 128 G N 0.343 109.137 108.800 -0.009 0.000 2.143 128 G HA2 -0.074 3.886 3.960 0.000 0.000 0.248 128 G HA3 -0.074 3.886 3.960 0.000 0.000 0.248 128 G C 0.341 175.234 174.900 -0.012 0.000 0.991 128 G CA -0.103 44.996 45.100 -0.001 0.000 0.689 128 G HN 1.203 nan 8.290 nan 0.000 0.522 129 G N -0.845 107.933 108.800 -0.037 0.000 2.420 129 G HA2 0.872 4.832 3.960 0.000 0.000 0.331 129 G HA3 0.872 4.832 3.960 0.000 0.000 0.331 129 G C -0.308 174.528 174.900 -0.108 0.000 1.168 129 G CA 0.193 45.259 45.100 -0.057 0.000 0.936 129 G HN 1.551 nan 8.290 nan 0.000 0.479 130 A N 0.920 123.651 122.820 -0.149 0.000 2.343 130 A HA 0.773 5.093 4.320 0.000 0.000 0.308 130 A C -0.255 177.149 177.584 -0.300 0.000 1.092 130 A CA -0.555 51.305 52.037 -0.295 0.000 0.751 130 A CB 1.706 20.451 19.000 -0.425 0.000 1.203 130 A HN 0.675 nan 8.150 nan 0.000 0.452 131 S N 1.242 116.748 115.700 -0.323 0.000 2.640 131 S HA 0.434 4.905 4.470 0.000 0.000 0.320 131 S C -0.490 173.930 174.600 -0.299 0.000 1.097 131 S CA -0.390 57.643 58.200 -0.278 0.000 1.092 131 S CB 1.191 64.273 63.200 -0.197 0.000 0.988 131 S HN 0.610 nan 8.310 nan 0.000 0.470 132 V N 5.041 124.756 119.914 -0.331 0.000 2.304 132 V HA 0.261 4.381 4.120 0.000 0.000 0.262 132 V C 0.204 176.257 176.094 -0.067 0.000 1.061 132 V CA -0.530 61.638 62.300 -0.221 0.000 0.872 132 V CB 0.440 32.108 31.823 -0.258 0.000 1.077 132 V HN 0.629 nan 8.190 nan 0.000 0.480 133 V N 3.751 123.663 119.914 -0.003 0.000 2.686 133 V HA 0.401 4.521 4.120 0.000 0.000 0.295 133 V C 0.217 176.367 176.094 0.093 0.000 1.057 133 V CA -0.347 61.926 62.300 -0.045 0.000 1.012 133 V CB 1.638 33.264 31.823 -0.328 0.000 1.006 133 V HN 0.941 nan 8.190 nan 0.000 0.477 134 c N 5.442 124.021 118.600 -0.034 0.000 2.551 134 c HA 0.695 5.265 4.570 0.000 0.000 0.332 134 c C -1.183 172.816 174.090 -0.151 0.000 1.139 134 c CA -0.684 55.623 56.329 -0.037 0.000 1.328 134 c CB 0.324 42.815 42.510 -0.032 0.000 1.903 134 c HN 0.660 nan 8.230 nan 0.000 0.459 135 F N 5.798 125.847 119.950 0.164 0.000 2.444 135 F HA 0.651 5.178 4.527 0.000 0.000 0.342 135 F C -0.062 175.784 175.800 0.077 0.000 1.121 135 F CA -1.017 57.048 58.000 0.108 0.000 0.997 135 F CB 1.573 40.669 39.000 0.161 0.000 1.130 135 F HN 0.299 nan 8.300 nan 0.000 0.454 136 L N 4.610 125.991 121.223 0.263 0.000 2.426 136 L HA 0.339 4.679 4.340 0.000 0.000 0.255 136 L C -0.246 176.801 176.870 0.295 0.000 1.080 136 L CA -0.076 54.880 54.840 0.192 0.000 0.960 136 L CB 0.067 42.175 42.059 0.083 0.000 1.326 136 L HN 0.504 nan 8.230 nan 0.000 0.441 137 N N 1.559 120.394 118.700 0.224 0.000 2.508 137 N HA 0.277 5.017 4.740 0.000 0.000 0.285 137 N C -0.207 175.401 175.510 0.164 0.000 1.144 137 N CA -0.844 52.304 53.050 0.163 0.000 0.978 137 N CB 0.536 39.066 38.487 0.071 0.000 1.180 137 N HN 0.378 nan 8.380 nan 0.000 0.484 138 N N 0.316 119.057 118.700 0.070 0.000 2.705 138 N HA -0.208 4.532 4.740 0.000 0.000 0.255 138 N C -1.269 174.308 175.510 0.111 0.000 1.008 138 N CA 0.694 53.767 53.050 0.037 0.000 0.742 138 N CB -1.294 37.221 38.487 0.048 0.000 0.906 138 N HN 0.394 nan 8.380 nan 0.000 0.541 139 F N -1.835 118.189 119.950 0.124 0.000 2.461 139 F HA 0.844 5.371 4.527 0.000 0.000 0.332 139 F C -0.071 175.934 175.800 0.342 0.000 1.073 139 F CA -1.431 56.643 58.000 0.124 0.000 1.017 139 F CB 1.068 39.955 39.000 -0.187 0.000 1.301 139 F HN 0.035 nan 8.300 nan 0.000 0.492 140 Y N 1.029 121.634 120.300 0.508 0.000 2.393 140 Y HA 0.371 4.921 4.550 0.000 0.000 0.320 140 Y C -3.062 173.076 175.900 0.397 0.000 1.241 140 Y CA -2.200 56.157 58.100 0.429 0.000 1.122 140 Y CB 1.497 40.101 38.460 0.240 0.000 1.322 140 Y HN 0.507 nan 8.280 nan 0.000 0.441 141 P HA 0.106 nan 4.420 nan 0.000 0.286 141 P C 0.098 177.418 177.300 0.034 0.000 1.293 141 P CA -0.142 62.553 63.100 -0.675 0.000 0.770 141 P CB 1.008 32.350 31.700 -0.596 0.000 1.206 142 K N -0.502 119.737 120.400 -0.267 0.000 2.555 142 K HA -0.052 4.268 4.320 0.000 0.000 0.193 142 K C -0.005 176.656 176.600 0.103 0.000 1.032 142 K CA 0.702 56.778 56.287 -0.353 0.000 1.004 142 K CB 0.076 31.994 32.500 -0.972 0.000 0.804 142 K HN 0.437 nan 8.250 nan 0.000 0.496 143 E N 0.996 121.276 120.200 0.133 0.000 2.115 143 E HA 0.251 4.601 4.350 0.000 0.000 0.282 143 E C -0.881 175.795 176.600 0.126 0.000 0.987 143 E CA -0.213 56.243 56.400 0.094 0.000 0.797 143 E CB 1.371 31.092 29.700 0.036 0.000 1.086 143 E HN 0.132 nan 8.360 nan 0.000 0.397 144 I N 3.246 123.873 120.570 0.095 0.000 2.611 144 I HA 0.148 4.318 4.170 0.000 0.000 0.287 144 I C -1.354 174.792 176.117 0.047 0.000 1.184 144 I CA -0.603 60.688 61.300 -0.016 0.000 1.054 144 I CB 1.314 39.062 38.000 -0.422 0.000 1.257 144 I HN 0.365 nan 8.210 nan 0.000 0.435 145 N N 6.655 125.366 118.700 0.019 0.000 2.401 145 N HA 0.242 4.982 4.740 0.000 0.000 0.255 145 N C -0.899 174.602 175.510 -0.015 0.000 1.110 145 N CA 0.030 53.097 53.050 0.028 0.000 0.949 145 N CB 1.537 40.034 38.487 0.016 0.000 1.110 145 N HN 0.275 nan 8.380 nan 0.000 0.490 146 V N 3.634 123.549 119.914 0.002 0.000 2.364 146 V HA 0.281 4.401 4.120 0.000 0.000 0.272 146 V C 0.287 176.351 176.094 -0.049 0.000 1.036 146 V CA -0.510 61.747 62.300 -0.071 0.000 0.880 146 V CB 1.027 32.792 31.823 -0.097 0.000 0.991 146 V HN 0.409 nan 8.190 nan 0.000 0.460 147 K N 3.703 124.036 120.400 -0.111 0.000 2.345 147 K HA 0.506 4.826 4.320 0.000 0.000 0.255 147 K C -1.500 175.037 176.600 -0.105 0.000 0.934 147 K CA -0.293 55.969 56.287 -0.042 0.000 0.801 147 K CB 1.695 34.185 32.500 -0.016 0.000 1.137 147 K HN 0.603 nan 8.250 nan 0.000 0.424 148 W N 3.761 125.067 121.300 0.010 0.000 2.433 148 W HA 0.395 5.055 4.660 0.000 0.000 0.315 148 W C -0.326 176.193 176.519 -0.000 0.000 1.087 148 W CA -0.430 56.925 57.345 0.017 0.000 1.205 148 W CB 1.309 30.788 29.460 0.031 0.000 1.288 148 W HN 0.170 nan 8.180 nan 0.000 0.504 149 K N 5.542 126.100 120.400 0.262 0.000 2.545 149 K HA 0.502 4.822 4.320 0.000 0.000 0.252 149 K C -0.995 175.657 176.600 0.087 0.000 0.948 149 K CA -0.835 55.519 56.287 0.112 0.000 0.827 149 K CB 1.985 34.501 32.500 0.026 0.000 1.128 149 K HN 0.405 nan 8.250 nan 0.000 0.429 150 I N 2.589 123.150 120.570 -0.015 0.000 2.353 150 I HA 0.026 4.196 4.170 0.000 0.000 0.293 150 I C -0.021 175.926 176.117 -0.283 0.000 0.992 150 I CA -0.276 60.889 61.300 -0.224 0.000 1.268 150 I CB 0.822 38.626 38.000 -0.326 0.000 1.387 150 I HN 0.648 nan 8.210 nan 0.000 0.478 151 D N 5.629 125.825 120.400 -0.340 0.000 2.739 151 D HA -0.230 4.410 4.640 0.000 0.000 0.230 151 D C 1.076 177.302 176.300 -0.123 0.000 1.167 151 D CA 1.607 55.482 54.000 -0.208 0.000 0.640 151 D CB -0.713 40.012 40.800 -0.125 0.000 1.045 151 D HN 1.115 nan 8.370 nan 0.000 0.421 152 G N -1.866 106.870 108.800 -0.106 0.000 2.399 152 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 152 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 152 G C 0.449 175.319 174.900 -0.049 0.000 1.096 152 G CA 0.289 45.350 45.100 -0.065 0.000 0.650 152 G HN 0.541 nan 8.290 nan 0.000 0.512 153 S N 1.546 117.211 115.700 -0.059 0.000 2.513 153 S HA 0.488 4.958 4.470 0.000 0.000 0.276 153 S C 0.080 174.667 174.600 -0.021 0.000 1.254 153 S CA -0.357 57.820 58.200 -0.039 0.000 1.053 153 S CB 1.868 65.042 63.200 -0.043 0.000 0.958 153 S HN 0.504 nan 8.310 nan 0.000 0.491 154 E N 2.351 122.555 120.200 0.006 0.000 2.324 154 E HA 0.111 4.462 4.350 0.000 0.000 0.271 154 E C -0.295 176.331 176.600 0.044 0.000 1.028 154 E CA 0.050 56.474 56.400 0.041 0.000 0.890 154 E CB 0.491 30.215 29.700 0.039 0.000 1.004 154 E HN 0.381 nan 8.360 nan 0.000 0.431 155 R N 3.023 123.570 120.500 0.080 0.000 2.480 155 R HA 0.147 4.488 4.340 0.000 0.000 0.306 155 R C -0.007 176.347 176.300 0.089 0.000 0.958 155 R CA -0.172 55.962 56.100 0.056 0.000 0.861 155 R CB 1.052 31.361 30.300 0.014 0.000 1.171 155 R HN 0.589 nan 8.270 nan 0.000 0.445 156 Q N 0.846 120.685 119.800 0.065 0.000 2.217 156 Q HA 0.233 4.573 4.340 0.000 0.000 0.217 156 Q C -0.078 175.951 176.000 0.048 0.000 0.844 156 Q CA -0.206 55.643 55.803 0.077 0.000 0.957 156 Q CB 0.836 29.618 28.738 0.074 0.000 1.127 156 Q HN 0.311 nan 8.270 nan 0.000 0.503 157 N N 0.741 119.453 118.700 0.020 0.000 2.417 157 N HA 0.333 5.073 4.740 0.000 0.000 0.300 157 N C 0.017 175.513 175.510 -0.023 0.000 1.102 157 N CA 0.449 53.504 53.050 0.007 0.000 0.886 157 N CB 1.692 40.184 38.487 0.009 0.000 1.203 157 N HN 0.308 nan 8.380 nan 0.000 0.496 158 G N 0.589 109.375 108.800 -0.022 0.000 2.368 158 G HA2 -0.172 3.788 3.960 0.000 0.000 0.290 158 G HA3 -0.172 3.788 3.960 0.000 0.000 0.290 158 G C -0.827 174.023 174.900 -0.083 0.000 1.098 158 G CA -0.150 44.920 45.100 -0.049 0.000 1.073 158 G HN 0.406 nan 8.290 nan 0.000 0.511 159 V N 1.826 121.717 119.914 -0.038 0.000 2.532 159 V HA 0.465 4.585 4.120 0.000 0.000 0.294 159 V C 0.389 176.500 176.094 0.029 0.000 1.036 159 V CA -0.938 61.347 62.300 -0.026 0.000 0.876 159 V CB 1.761 33.606 31.823 0.038 0.000 1.012 159 V HN 0.417 nan 8.190 nan 0.000 0.432 160 L N 3.916 125.148 121.223 0.015 0.000 2.312 160 L HA 0.650 4.990 4.340 0.000 0.000 0.281 160 L C -0.757 176.134 176.870 0.034 0.000 1.070 160 L CA -0.292 54.568 54.840 0.034 0.000 0.805 160 L CB 1.611 43.678 42.059 0.013 0.000 1.174 160 L HN 0.551 nan 8.230 nan 0.000 0.434 161 D N 1.783 122.209 120.400 0.044 0.000 2.469 161 D HA 0.264 4.904 4.640 0.000 0.000 0.251 161 D C -0.660 175.610 176.300 -0.050 0.000 1.173 161 D CA -0.008 53.943 54.000 -0.082 0.000 0.882 161 D CB 2.101 42.818 40.800 -0.138 0.000 1.129 161 D HN 0.255 nan 8.370 nan 0.000 0.549 162 S N 1.696 117.341 115.700 -0.093 0.000 2.489 162 S HA 0.498 4.969 4.470 0.000 0.000 0.291 162 S C -0.773 173.813 174.600 -0.022 0.000 1.151 162 S CA -0.699 57.530 58.200 0.048 0.000 1.082 162 S CB 1.053 64.294 63.200 0.068 0.000 1.019 162 S HN 0.310 nan 8.310 nan 0.000 0.492 163 W N 1.589 122.955 121.300 0.109 0.000 2.627 163 W HA 0.330 4.990 4.660 0.000 0.000 0.339 163 W C 0.163 176.743 176.519 0.103 0.000 1.058 163 W CA -0.613 56.805 57.345 0.121 0.000 1.223 163 W CB 1.845 31.377 29.460 0.120 0.000 1.389 163 W HN 0.385 nan 8.180 nan 0.000 0.541 164 T N 3.443 118.201 114.554 0.340 0.000 2.845 164 T HA 0.136 4.486 4.350 0.000 0.000 0.288 164 T C 0.049 174.904 174.700 0.260 0.000 0.980 164 T CA -0.393 61.836 62.100 0.214 0.000 1.071 164 T CB 0.635 69.577 68.868 0.123 0.000 0.941 164 T HN 0.200 nan 8.240 nan 0.000 0.487 165 E N 3.053 123.354 120.200 0.169 0.000 2.354 165 E HA 0.056 4.406 4.350 0.000 0.000 0.269 165 E C 0.213 176.837 176.600 0.041 0.000 1.036 165 E CA -0.494 55.995 56.400 0.149 0.000 0.876 165 E CB 0.612 30.365 29.700 0.088 0.000 1.009 165 E HN 0.614 nan 8.360 nan 0.000 0.416 166 Q N 2.628 122.373 119.800 -0.092 0.000 3.042 166 Q HA -0.187 4.154 4.340 0.000 0.000 0.358 166 Q C -0.408 175.457 176.000 -0.225 0.000 1.064 166 Q CA 0.273 55.770 55.803 -0.509 0.000 1.188 166 Q CB 0.075 28.399 28.738 -0.691 0.000 0.967 166 Q HN 0.397 nan 8.270 nan 0.000 0.414 167 D N 1.851 122.140 120.400 -0.185 0.000 2.478 167 D HA -0.073 4.567 4.640 0.000 0.000 0.234 167 D C 0.183 176.445 176.300 -0.064 0.000 1.154 167 D CA 0.756 54.703 54.000 -0.089 0.000 0.874 167 D CB 0.766 41.522 40.800 -0.074 0.000 1.198 167 D HN 0.537 nan 8.370 nan 0.000 0.455 168 S N 1.647 117.342 115.700 -0.009 0.000 2.572 168 S HA 0.140 4.610 4.470 0.000 0.000 0.228 168 S C 0.971 175.581 174.600 0.017 0.000 0.963 168 S CA -0.437 57.792 58.200 0.048 0.000 0.939 168 S CB 0.322 63.597 63.200 0.124 0.000 0.804 168 S HN 0.309 nan 8.310 nan 0.000 0.480 169 K N 2.250 122.639 120.400 -0.018 0.000 2.286 169 K HA 0.155 4.475 4.320 0.000 0.000 0.203 169 K C 0.843 177.416 176.600 -0.046 0.000 1.078 169 K CA 1.275 57.544 56.287 -0.031 0.000 0.957 169 K CB -0.285 32.198 32.500 -0.028 0.000 1.018 169 K HN 0.536 nan 8.250 nan 0.000 0.484 170 D N -1.312 119.057 120.400 -0.053 0.000 2.469 170 D HA 0.096 4.736 4.640 0.000 0.000 0.213 170 D C -0.483 175.761 176.300 -0.095 0.000 1.135 170 D CA -0.008 53.954 54.000 -0.063 0.000 0.834 170 D CB 0.296 41.069 40.800 -0.046 0.000 1.009 170 D HN -0.101 nan 8.370 nan 0.000 0.507 171 S N -0.716 114.918 115.700 -0.110 0.000 3.641 171 S HA -0.178 4.292 4.470 0.000 0.000 0.346 171 S C 0.412 174.915 174.600 -0.161 0.000 1.074 171 S CA 0.996 59.100 58.200 -0.160 0.000 1.026 171 S CB -2.915 60.167 63.200 -0.196 0.000 0.908 171 S HN 0.811 nan 8.310 nan 0.000 0.479 172 T N -1.553 112.924 114.554 -0.128 0.000 2.940 172 T HA 0.830 5.180 4.350 0.000 0.000 0.288 172 T C -0.594 174.003 174.700 -0.171 0.000 1.045 172 T CA -0.825 61.263 62.100 -0.020 0.000 1.018 172 T CB 1.417 70.301 68.868 0.026 0.000 1.151 172 T HN 0.197 nan 8.240 nan 0.000 0.529 173 Y N -1.085 119.069 120.300 -0.244 0.000 2.633 173 Y HA 0.846 5.397 4.550 0.000 0.000 0.339 173 Y C 0.216 175.678 175.900 -0.730 0.000 1.045 173 Y CA -1.572 56.332 58.100 -0.327 0.000 1.098 173 Y CB 1.985 40.323 38.460 -0.204 0.000 1.296 173 Y HN 0.879 nan 8.280 nan 0.000 0.494 174 S N 0.916 116.527 115.700 -0.148 0.000 2.578 174 S HA 0.598 5.068 4.470 0.000 0.000 0.285 174 S C -0.949 173.705 174.600 0.090 0.000 1.126 174 S CA -1.021 57.129 58.200 -0.082 0.000 0.878 174 S CB 0.902 64.086 63.200 -0.027 0.000 1.091 174 S HN 0.690 nan 8.310 nan 0.000 0.450 175 M N 0.777 120.437 119.600 0.100 0.000 2.679 175 M HA 0.851 5.331 4.480 0.000 0.000 0.287 175 M C -0.235 176.048 176.300 -0.028 0.000 1.202 175 M CA -0.631 54.503 55.300 -0.277 0.000 0.911 175 M CB 1.481 33.540 32.600 -0.902 0.000 1.556 175 M HN 0.444 nan 8.290 nan 0.000 0.511 176 S N 0.196 115.839 115.700 -0.095 0.000 2.672 176 S HA 0.489 4.959 4.470 0.000 0.000 0.291 176 S C -1.464 173.095 174.600 -0.069 0.000 1.145 176 S CA -0.529 57.721 58.200 0.083 0.000 1.013 176 S CB 1.594 64.914 63.200 0.200 0.000 1.017 176 S HN 0.727 nan 8.310 nan 0.000 0.487 177 S N 3.079 118.760 115.700 -0.031 0.000 2.454 177 S HA 0.759 5.229 4.470 0.000 0.000 0.306 177 S C -0.919 173.797 174.600 0.193 0.000 1.100 177 S CA -0.250 57.995 58.200 0.076 0.000 1.087 177 S CB 1.178 64.447 63.200 0.115 0.000 1.019 177 S HN 0.724 nan 8.310 nan 0.000 0.480 178 T N 4.969 119.614 114.554 0.151 0.000 2.937 178 T HA 0.374 4.724 4.350 0.000 0.000 0.297 178 T C -0.913 173.679 174.700 -0.180 0.000 0.991 178 T CA -0.429 61.677 62.100 0.010 0.000 0.990 178 T CB 0.849 69.678 68.868 -0.064 0.000 0.991 178 T HN 0.564 nan 8.240 nan 0.000 0.440 179 L N 3.356 124.261 121.223 -0.530 0.000 2.312 179 L HA 0.605 4.946 4.340 0.000 0.000 0.281 179 L C -0.331 176.293 176.870 -0.410 0.000 1.070 179 L CA -0.208 54.207 54.840 -0.709 0.000 0.805 179 L CB 1.196 42.469 42.059 -1.309 0.000 1.174 179 L HN 0.623 nan 8.230 nan 0.000 0.434 180 T N 5.674 120.063 114.554 -0.275 0.000 2.824 180 T HA 0.632 4.982 4.350 0.000 0.000 0.282 180 T C -0.414 174.201 174.700 -0.142 0.000 0.993 180 T CA -0.395 61.589 62.100 -0.194 0.000 0.967 180 T CB 1.630 70.418 68.868 -0.133 0.000 0.960 180 T HN 0.376 nan 8.240 nan 0.000 0.441 181 L N 1.839 122.991 121.223 -0.118 0.000 2.359 181 L HA 0.663 5.003 4.340 0.000 0.000 0.256 181 L C 0.773 177.630 176.870 -0.021 0.000 1.026 181 L CA -1.244 53.575 54.840 -0.035 0.000 0.828 181 L CB 2.492 44.579 42.059 0.046 0.000 1.406 181 L HN 0.713 nan 8.230 nan 0.000 0.413 182 T N -2.898 111.673 114.554 0.028 0.000 2.824 182 T HA 0.187 4.537 4.350 0.000 0.000 0.277 182 T C 0.739 175.483 174.700 0.074 0.000 0.975 182 T CA -0.519 61.598 62.100 0.028 0.000 0.966 182 T CB 1.401 70.287 68.868 0.030 0.000 1.054 182 T HN 0.570 nan 8.240 nan 0.000 0.533 183 K N 0.575 121.013 120.400 0.063 0.000 2.097 183 K HA -0.122 4.198 4.320 0.000 0.000 0.205 183 K C 1.554 178.236 176.600 0.138 0.000 1.050 183 K CA 1.891 58.245 56.287 0.112 0.000 0.938 183 K CB -0.697 31.845 32.500 0.070 0.000 0.718 183 K HN 0.690 nan 8.250 nan 0.000 0.442 184 D N 0.314 120.768 120.400 0.089 0.000 2.149 184 D HA -0.129 4.511 4.640 0.000 0.000 0.201 184 D C 1.322 177.670 176.300 0.080 0.000 0.972 184 D CA 1.035 55.075 54.000 0.066 0.000 0.835 184 D CB -0.221 40.603 40.800 0.040 0.000 0.966 184 D HN 0.470 nan 8.370 nan 0.000 0.476 185 E N -0.657 119.612 120.200 0.116 0.000 2.285 185 E HA -0.107 4.243 4.350 0.000 0.000 0.194 185 E C 1.581 178.345 176.600 0.273 0.000 0.997 185 E CA 0.197 56.690 56.400 0.156 0.000 0.845 185 E CB -0.055 29.727 29.700 0.138 0.000 0.782 185 E HN 0.302 nan 8.360 nan 0.000 0.491 186 Y N 1.985 122.365 120.300 0.134 0.000 2.314 186 Y HA 0.012 4.562 4.550 0.000 0.000 0.294 186 Y C 0.397 176.434 175.900 0.229 0.000 1.119 186 Y CA 0.787 59.010 58.100 0.205 0.000 1.179 186 Y CB 0.452 38.956 38.460 0.074 0.000 1.025 186 Y HN -0.162 nan 8.280 nan 0.000 0.541 187 E N 0.930 121.152 120.200 0.035 0.000 2.232 187 E HA 0.258 4.608 4.350 0.000 0.000 0.296 187 E C 0.432 176.977 176.600 -0.092 0.000 1.372 187 E CA -0.044 56.307 56.400 -0.083 0.000 1.527 187 E CB 0.344 30.033 29.700 -0.018 0.000 1.424 187 E HN 0.395 nan 8.360 nan 0.000 0.485 188 R N -0.161 120.235 120.500 -0.173 0.000 2.636 188 R HA 0.124 4.464 4.340 0.000 0.000 0.259 188 R C 0.182 176.126 176.300 -0.593 0.000 0.970 188 R CA -0.095 55.793 56.100 -0.354 0.000 1.107 188 R CB 0.701 30.757 30.300 -0.408 0.000 1.687 188 R HN 0.268 nan 8.270 nan 0.000 0.527 189 H N -1.106 117.910 119.070 -0.089 0.000 2.737 189 H HA 0.285 4.841 4.556 0.000 0.000 0.358 189 H C -0.062 175.119 175.328 -0.245 0.000 1.187 189 H CA -0.457 55.477 56.048 -0.189 0.000 1.221 189 H CB 2.195 31.803 29.762 -0.257 0.000 1.799 189 H HN -0.069 nan 8.280 nan 0.000 0.568 190 N N -0.214 118.362 118.700 -0.206 0.000 2.909 190 N HA -0.076 4.664 4.740 0.000 0.000 0.243 190 N C -0.392 174.940 175.510 -0.296 0.000 1.018 190 N CA 0.345 53.283 53.050 -0.187 0.000 1.068 190 N CB 0.400 38.815 38.487 -0.119 0.000 1.651 190 N HN 0.438 nan 8.380 nan 0.000 0.509 191 S N -0.439 115.038 115.700 -0.371 0.000 2.499 191 S HA 0.430 4.900 4.470 0.000 0.000 0.279 191 S C -1.193 173.034 174.600 -0.621 0.000 1.219 191 S CA -0.575 57.395 58.200 -0.383 0.000 1.062 191 S CB 0.549 63.615 63.200 -0.224 0.000 0.978 191 S HN 0.268 nan 8.310 nan 0.000 0.489 192 Y N 1.073 121.094 120.300 -0.464 0.000 2.376 192 Y HA 0.539 5.089 4.550 0.000 0.000 0.340 192 Y C 0.449 176.252 175.900 -0.162 0.000 0.965 192 Y CA -0.561 57.358 58.100 -0.303 0.000 1.078 192 Y CB 2.491 40.676 38.460 -0.459 0.000 1.193 192 Y HN 0.857 nan 8.280 nan 0.000 0.452 193 T N -0.442 114.205 114.554 0.155 0.000 2.893 193 T HA 0.393 4.743 4.350 0.000 0.000 0.291 193 T C -1.197 173.391 174.700 -0.188 0.000 1.028 193 T CA -0.762 61.341 62.100 0.005 0.000 0.995 193 T CB 1.530 70.374 68.868 -0.041 0.000 1.051 193 T HN 0.697 nan 8.240 nan 0.000 0.470 194 c N 2.793 121.207 118.600 -0.311 0.000 2.264 194 c HA 0.489 5.060 4.570 0.000 0.000 0.322 194 c C 0.051 173.915 174.090 -0.377 0.000 1.210 194 c CA -0.398 55.561 56.329 -0.617 0.000 1.539 194 c CB -1.208 40.978 42.510 -0.540 0.000 2.167 194 c HN 0.926 nan 8.230 nan 0.000 0.463 195 E N 3.141 123.120 120.200 -0.368 0.000 2.166 195 E HA 0.638 4.988 4.350 0.000 0.000 0.275 195 E C -0.669 175.823 176.600 -0.180 0.000 0.941 195 E CA -0.152 56.123 56.400 -0.208 0.000 0.784 195 E CB 1.804 31.421 29.700 -0.139 0.000 1.115 195 E HN 0.827 nan 8.360 nan 0.000 0.399 196 A N 2.595 125.336 122.820 -0.130 0.000 2.335 196 A HA 0.422 4.742 4.320 0.000 0.000 0.304 196 A C -0.360 177.188 177.584 -0.060 0.000 1.118 196 A CA -0.777 51.194 52.037 -0.110 0.000 0.757 196 A CB 1.110 20.029 19.000 -0.135 0.000 1.188 196 A HN 0.537 nan 8.150 nan 0.000 0.460 197 T N 0.341 114.871 114.554 -0.041 0.000 2.743 197 T HA 0.607 4.957 4.350 0.000 0.000 0.292 197 T C -0.565 174.147 174.700 0.021 0.000 0.972 197 T CA -0.313 61.779 62.100 -0.013 0.000 0.967 197 T CB 0.588 69.447 68.868 -0.015 0.000 0.926 197 T HN 0.762 nan 8.240 nan 0.000 0.459 198 H N 1.764 120.774 119.070 -0.099 0.000 2.717 198 H HA 0.510 5.066 4.556 0.000 0.000 0.366 198 H C -0.240 175.054 175.328 -0.058 0.000 1.132 198 H CA -1.017 54.961 56.048 -0.116 0.000 1.180 198 H CB 1.841 31.502 29.762 -0.170 0.000 1.678 198 H HN 0.902 nan 8.280 nan 0.000 0.537 199 K N 2.167 122.185 120.400 -0.638 0.000 2.336 199 K HA 0.232 4.552 4.320 0.000 0.000 0.262 199 K C 0.165 176.521 176.600 -0.407 0.000 0.992 199 K CA 0.717 56.752 56.287 -0.420 0.000 0.927 199 K CB 0.357 32.662 32.500 -0.325 0.000 0.956 199 K HN 0.737 nan 8.250 nan 0.000 0.495 200 T N 0.136 114.587 114.554 -0.172 0.000 5.994 200 T HA -0.151 4.199 4.350 0.000 0.000 0.274 200 T C -0.753 173.937 174.700 -0.018 0.000 2.193 200 T CA 1.361 63.419 62.100 -0.071 0.000 3.720 200 T CB -1.153 67.690 68.868 -0.042 0.000 0.819 200 T HN 0.678 nan 8.240 nan 0.000 0.963 201 S N 0.761 116.446 115.700 -0.024 0.000 2.774 201 S HA 0.429 4.899 4.470 0.000 0.000 0.297 201 S C 1.108 175.700 174.600 -0.013 0.000 1.143 201 S CA 0.082 58.285 58.200 0.005 0.000 1.090 201 S CB 1.726 64.949 63.200 0.038 0.000 1.019 201 S HN 0.564 nan 8.310 nan 0.000 0.482 202 T N 0.373 114.919 114.554 -0.013 0.000 2.833 202 T HA -0.030 4.320 4.350 0.000 0.000 0.269 202 T C 0.744 175.435 174.700 -0.014 0.000 1.054 202 T CA 0.855 62.945 62.100 -0.017 0.000 1.135 202 T CB -0.101 68.759 68.868 -0.012 0.000 0.869 202 T HN 0.427 nan 8.240 nan 0.000 0.466 203 S N 2.443 118.137 115.700 -0.009 0.000 2.472 203 S HA 0.593 5.064 4.470 0.000 0.000 0.303 203 S C -2.699 171.895 174.600 -0.010 0.000 1.099 203 S CA -1.336 56.858 58.200 -0.010 0.000 1.077 203 S CB 1.412 64.607 63.200 -0.008 0.000 1.031 203 S HN 0.203 nan 8.310 nan 0.000 0.487 204 P HA -0.036 nan 4.420 nan 0.000 0.266 204 P C -0.627 176.659 177.300 -0.025 0.000 1.162 204 P CA 0.011 63.096 63.100 -0.024 0.000 0.758 204 P CB 0.143 31.824 31.700 -0.033 0.000 0.774 205 I N 3.633 124.183 120.570 -0.032 0.000 2.339 205 I HA 0.364 4.534 4.170 0.000 0.000 0.290 205 I C -1.157 174.926 176.117 -0.057 0.000 0.994 205 I CA -0.425 60.856 61.300 -0.031 0.000 1.191 205 I CB 1.108 39.099 38.000 -0.015 0.000 1.343 205 I HN -0.040 nan 8.210 nan 0.000 0.458 206 V N 7.458 127.343 119.914 -0.049 0.000 2.487 206 V HA 0.631 4.751 4.120 0.000 0.000 0.298 206 V C 0.073 176.140 176.094 -0.045 0.000 1.028 206 V CA -0.662 61.601 62.300 -0.061 0.000 0.860 206 V CB 1.409 33.201 31.823 -0.051 0.000 0.991 206 V HN 0.643 nan 8.190 nan 0.000 0.427 207 K N 2.231 122.599 120.400 -0.053 0.000 2.313 207 K HA 0.943 5.263 4.320 0.000 0.000 0.235 207 K C -0.387 176.215 176.600 0.003 0.000 1.035 207 K CA -0.593 55.682 56.287 -0.020 0.000 0.868 207 K CB 2.151 34.639 32.500 -0.020 0.000 1.232 207 K HN 1.007 nan 8.250 nan 0.000 0.459 208 S N -0.792 114.946 115.700 0.064 0.000 2.645 208 S HA 0.702 5.172 4.470 0.000 0.000 0.268 208 S C -1.516 173.214 174.600 0.218 0.000 1.110 208 S CA -1.175 57.088 58.200 0.105 0.000 0.823 208 S CB 0.484 63.687 63.200 0.005 0.000 1.091 208 S HN 0.538 nan 8.310 nan 0.000 0.466 209 F N -0.609 119.402 119.950 0.102 0.000 2.641 209 F HA 0.850 5.377 4.527 0.000 0.000 0.308 209 F C -1.543 174.345 175.800 0.148 0.000 1.105 209 F CA -0.875 57.188 58.000 0.106 0.000 0.964 209 F CB 1.040 40.103 39.000 0.105 0.000 1.294 209 F HN 0.532 nan 8.300 nan 0.000 0.442 210 N N 1.900 120.700 118.700 0.166 0.000 2.399 210 N HA 0.404 5.144 4.740 0.000 0.000 0.295 210 N C 0.418 176.066 175.510 0.230 0.000 1.048 210 N CA -0.781 52.310 53.050 0.069 0.000 0.886 210 N CB 2.110 40.619 38.487 0.038 0.000 1.185 210 N HN 0.741 nan 8.380 nan 0.000 0.487 211 R N 1.004 121.615 120.500 0.185 0.000 2.357 211 R HA -0.020 4.320 4.340 0.000 0.000 0.202 211 R C 0.718 177.089 176.300 0.119 0.000 1.047 211 R CA 0.676 56.902 56.100 0.211 0.000 1.034 211 R CB 0.050 30.409 30.300 0.098 0.000 0.875 211 R HN 0.587 nan 8.270 nan 0.000 0.473 212 N N -0.235 118.517 118.700 0.085 0.000 2.349 212 N HA -0.056 4.684 4.740 0.000 0.000 0.180 212 N C -0.364 175.189 175.510 0.072 0.000 1.024 212 N CA 0.539 53.623 53.050 0.057 0.000 0.869 212 N CB 0.389 38.894 38.487 0.030 0.000 1.022 212 N HN -0.118 nan 8.380 nan 0.000 0.433 213 E N -0.459 119.794 120.200 0.088 0.000 4.468 213 E HA 0.030 4.380 4.350 0.000 0.000 0.329 213 E C -0.761 175.884 176.600 0.075 0.000 1.153 213 E CA -0.278 56.177 56.400 0.091 0.000 0.675 213 E CB -1.171 28.569 29.700 0.067 0.000 1.022 213 E HN 0.528 nan 8.360 nan 0.000 0.624 214 C N 0.000 119.358 119.300 0.097 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.064 59.018 0.076 0.000 1.963 214 C CB 0.000 27.807 27.740 0.111 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568