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 1cfq_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 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 0.058 120.634 120.570 0.010 0.000 2.533 2 I HA 0.167 4.350 4.170 0.021 0.000 0.284 2 I C 0.045 176.168 176.117 0.010 0.000 1.109 2 I CA 0.011 61.313 61.300 0.004 0.000 1.412 2 I CB 0.147 38.142 38.000 -0.009 0.000 1.396 2 I HN 0.101 nan 8.210 nan 0.000 0.543 3 K N 6.942 127.350 120.400 0.014 0.000 2.206 3 K HA 0.566 4.898 4.320 0.021 0.000 0.264 3 K C -0.797 175.818 176.600 0.024 0.000 0.967 3 K CA -0.504 55.797 56.287 0.023 0.000 0.844 3 K CB 1.496 34.012 32.500 0.025 0.000 1.099 3 K HN 0.359 nan 8.250 nan 0.000 0.441 4 M N 2.369 121.987 119.600 0.031 0.000 2.149 4 M HA 0.231 4.724 4.480 0.021 0.000 0.342 4 M C -0.318 176.012 176.300 0.049 0.000 1.068 4 M CA -0.605 54.713 55.300 0.030 0.000 0.991 4 M CB 1.164 33.772 32.600 0.013 0.000 1.596 4 M HN 0.732 nan 8.290 nan 0.000 0.439 5 T N 1.474 116.059 114.554 0.052 0.000 2.791 5 T HA 0.563 4.926 4.350 0.021 0.000 0.288 5 T C -0.535 174.211 174.700 0.077 0.000 0.999 5 T CA -0.657 61.478 62.100 0.059 0.000 0.952 5 T CB 1.631 70.528 68.868 0.048 0.000 0.938 5 T HN 0.710 nan 8.240 nan 0.000 0.444 6 Q N 2.447 122.298 119.800 0.086 0.000 2.222 6 Q HA 0.687 5.040 4.340 0.021 0.000 0.252 6 Q C -1.045 175.009 176.000 0.089 0.000 0.926 6 Q CA -0.636 55.237 55.803 0.117 0.000 0.899 6 Q CB 1.343 30.160 28.738 0.132 0.000 1.250 6 Q HN 0.850 nan 8.270 nan 0.000 0.441 7 S N 3.178 118.936 115.700 0.096 0.000 2.533 7 S HA 0.504 4.987 4.470 0.021 0.000 0.271 7 S C -2.646 171.975 174.600 0.035 0.000 1.143 7 S CA -0.933 57.298 58.200 0.052 0.000 0.891 7 S CB 1.795 65.022 63.200 0.046 0.000 1.105 7 S HN 0.547 nan 8.310 nan 0.000 0.468 8 P HA 0.463 nan 4.420 nan 0.000 0.302 8 P C 0.287 177.578 177.300 -0.014 0.000 1.307 8 P CA -0.487 62.608 63.100 -0.009 0.000 0.754 8 P CB 0.485 32.168 31.700 -0.028 0.000 1.298 9 S N -1.753 113.927 115.700 -0.033 0.000 2.458 9 S HA 0.097 4.580 4.470 0.021 0.000 0.223 9 S C 0.625 175.181 174.600 -0.074 0.000 1.019 9 S CA 0.441 58.615 58.200 -0.043 0.000 0.937 9 S CB -0.315 62.858 63.200 -0.045 0.000 0.788 9 S HN 0.676 nan 8.310 nan 0.000 0.511 10 S N 0.780 116.421 115.700 -0.098 0.000 2.537 10 S HA 0.732 5.215 4.470 0.021 0.000 0.271 10 S C -0.855 173.639 174.600 -0.175 0.000 1.148 10 S CA -1.165 56.949 58.200 -0.144 0.000 0.868 10 S CB 1.709 64.789 63.200 -0.200 0.000 1.115 10 S HN 0.261 nan 8.310 nan 0.000 0.461 11 M N 0.516 120.004 119.600 -0.187 0.000 2.631 11 M HA 0.615 5.108 4.480 0.021 0.000 0.288 11 M C -2.126 174.061 176.300 -0.189 0.000 1.260 11 M CA -0.898 54.303 55.300 -0.165 0.000 0.842 11 M CB 1.391 33.964 32.600 -0.045 0.000 1.743 11 M HN 0.614 nan 8.290 nan 0.000 0.461 12 Y N 1.234 121.584 120.300 0.084 0.000 2.464 12 Y HA 0.586 5.149 4.550 0.022 0.000 0.326 12 Y C -0.335 175.617 175.900 0.087 0.000 0.969 12 Y CA -0.667 57.509 58.100 0.128 0.000 1.270 12 Y CB 1.388 39.956 38.460 0.180 0.000 1.103 12 Y HN 0.693 nan 8.280 nan 0.000 0.491 13 T N -0.728 113.970 114.554 0.240 0.000 2.916 13 T HA 0.751 5.114 4.350 0.021 0.000 0.292 13 T C -0.491 174.275 174.700 0.110 0.000 1.064 13 T CA -1.200 60.980 62.100 0.132 0.000 1.011 13 T CB 1.706 70.618 68.868 0.074 0.000 1.152 13 T HN 0.320 nan 8.240 nan 0.000 0.510 14 S N 1.087 116.827 115.700 0.066 0.000 2.478 14 S HA 0.567 5.050 4.470 0.021 0.000 0.312 14 S C 0.090 174.714 174.600 0.040 0.000 1.094 14 S CA -1.108 57.120 58.200 0.048 0.000 1.081 14 S CB 0.336 63.550 63.200 0.023 0.000 1.007 14 S HN 0.708 nan 8.310 nan 0.000 0.475 15 L N 2.621 123.877 121.223 0.055 0.000 2.742 15 L HA 0.139 4.492 4.340 0.021 0.000 0.297 15 L C 1.493 178.377 176.870 0.023 0.000 1.238 15 L CA 1.271 56.143 54.840 0.054 0.000 0.895 15 L CB -0.649 41.458 42.059 0.080 0.000 1.166 15 L HN 1.252 nan 8.230 nan 0.000 0.494 16 G N 1.413 110.218 108.800 0.008 0.000 2.184 16 G HA2 -0.169 3.803 3.960 0.021 0.000 0.206 16 G HA3 -0.169 3.803 3.960 0.021 0.000 0.206 16 G C 0.009 174.897 174.900 -0.021 0.000 0.995 16 G CA 0.160 45.255 45.100 -0.007 0.000 0.651 16 G HN 0.778 nan 8.290 nan 0.000 0.511 17 E N -0.475 119.710 120.200 -0.025 0.000 2.334 17 E HA 0.696 5.059 4.350 0.021 0.000 0.256 17 E C -0.047 176.515 176.600 -0.062 0.000 0.958 17 E CA -1.303 55.077 56.400 -0.034 0.000 0.821 17 E CB 1.241 30.930 29.700 -0.018 0.000 1.269 17 E HN 0.275 nan 8.360 nan 0.000 0.413 18 R N 1.295 121.756 120.500 -0.065 0.000 2.229 18 R HA 0.348 4.700 4.340 0.021 0.000 0.328 18 R C -0.587 175.657 176.300 -0.094 0.000 1.009 18 R CA -0.549 55.494 56.100 -0.094 0.000 0.864 18 R CB 1.169 31.420 30.300 -0.082 0.000 1.085 18 R HN 0.477 nan 8.270 nan 0.000 0.453 19 V N 1.719 121.552 119.914 -0.134 0.000 2.994 19 V HA 0.737 4.870 4.120 0.021 0.000 0.318 19 V C -0.915 175.072 176.094 -0.178 0.000 1.085 19 V CA -0.255 61.962 62.300 -0.137 0.000 0.998 19 V CB 2.256 33.994 31.823 -0.140 0.000 1.063 19 V HN 0.857 nan 8.190 nan 0.000 0.447 20 T N 5.006 119.459 114.554 -0.168 0.000 3.237 20 T HA 0.564 4.927 4.350 0.021 0.000 0.319 20 T C -0.531 174.064 174.700 -0.175 0.000 1.037 20 T CA -0.145 61.847 62.100 -0.180 0.000 1.048 20 T CB 0.911 69.713 68.868 -0.110 0.000 1.081 20 T HN 0.703 nan 8.240 nan 0.000 0.455 21 I N 1.582 121.994 120.570 -0.265 0.000 3.204 21 I HA 0.698 4.881 4.170 0.021 0.000 0.313 21 I C 0.251 176.351 176.117 -0.028 0.000 1.082 21 I CA -0.738 60.443 61.300 -0.199 0.000 1.033 21 I CB 1.832 39.597 38.000 -0.392 0.000 1.304 21 I HN 0.473 nan 8.210 nan 0.000 0.536 22 T N 0.965 115.635 114.554 0.193 0.000 2.956 22 T HA 0.400 4.762 4.350 0.021 0.000 0.312 22 T C -1.386 173.575 174.700 0.434 0.000 1.151 22 T CA -0.362 61.929 62.100 0.319 0.000 1.024 22 T CB 1.487 70.451 68.868 0.160 0.000 1.140 22 T HN 0.514 nan 8.240 nan 0.000 0.473 23 c N 2.346 121.184 118.600 0.396 0.000 2.707 23 c HA 0.904 5.487 4.570 0.021 0.000 0.313 23 c C -0.806 173.388 174.090 0.173 0.000 1.209 23 c CA -0.886 55.550 56.329 0.178 0.000 1.635 23 c CB 1.414 43.873 42.510 -0.085 0.000 2.206 23 c HN 1.071 nan 8.230 nan 0.000 0.485 24 K N 1.624 122.093 120.400 0.114 0.000 2.581 24 K HA 0.771 5.104 4.320 0.021 0.000 0.249 24 K C -0.985 175.661 176.600 0.077 0.000 0.966 24 K CA -0.184 56.162 56.287 0.099 0.000 0.811 24 K CB 1.284 33.821 32.500 0.061 0.000 1.223 24 K HN 0.758 nan 8.250 nan 0.000 0.438 25 A N 1.604 124.479 122.820 0.092 0.000 2.242 25 A HA 0.447 4.779 4.320 0.021 0.000 0.304 25 A C 0.859 178.464 177.584 0.035 0.000 1.100 25 A CA -0.224 51.847 52.037 0.057 0.000 0.860 25 A CB 0.836 19.871 19.000 0.059 0.000 1.168 25 A HN 0.951 nan 8.150 nan 0.000 0.503 26 S N -1.080 114.632 115.700 0.021 0.000 2.528 26 S HA 0.118 4.601 4.470 0.021 0.000 0.219 26 S C 0.512 175.115 174.600 0.004 0.000 0.985 26 S CA 0.612 58.819 58.200 0.012 0.000 0.914 26 S CB -0.331 62.875 63.200 0.010 0.000 0.776 26 S HN 0.922 nan 8.310 nan 0.000 0.526 27 Q N 0.218 120.020 119.800 0.004 0.000 2.462 27 Q HA 0.343 4.696 4.340 0.021 0.000 0.285 27 Q C -1.914 174.089 176.000 0.005 0.000 1.035 27 Q CA -0.898 54.902 55.803 -0.005 0.000 0.799 27 Q CB 0.949 29.677 28.738 -0.017 0.000 1.452 27 Q HN 0.044 nan 8.270 nan 0.000 0.404 28 D N 1.924 122.322 120.400 -0.003 0.000 2.533 28 D HA 0.026 4.678 4.640 0.021 0.000 0.236 28 D C 0.473 176.775 176.300 0.004 0.000 1.137 28 D CA 0.430 54.437 54.000 0.011 0.000 0.867 28 D CB 0.600 41.394 40.800 -0.010 0.000 1.170 28 D HN 0.581 nan 8.370 nan 0.000 0.474 29 I N -0.453 120.152 120.570 0.059 0.000 4.050 29 I HA 0.162 4.345 4.170 0.021 0.000 0.327 29 I C 0.042 176.132 176.117 -0.044 0.000 1.473 29 I CA -0.704 60.578 61.300 -0.030 0.000 1.124 29 I CB -0.223 37.744 38.000 -0.055 0.000 1.129 29 I HN 0.189 nan 8.210 nan 0.000 0.428 30 N N 1.746 120.476 118.700 0.050 0.000 2.666 30 N HA -0.261 4.492 4.740 0.021 0.000 0.274 30 N C 0.337 175.944 175.510 0.161 0.000 1.043 30 N CA 1.041 54.133 53.050 0.070 0.000 0.782 30 N CB -1.216 37.252 38.487 -0.031 0.000 0.912 30 N HN 0.598 nan 8.380 nan 0.000 0.556 31 S N -1.859 113.954 115.700 0.189 0.000 3.419 31 S HA -0.251 4.232 4.470 0.021 0.000 0.350 31 S C 0.091 174.667 174.600 -0.040 0.000 1.128 31 S CA 0.801 59.046 58.200 0.075 0.000 0.999 31 S CB -1.146 62.125 63.200 0.118 0.000 0.923 31 S HN 0.483 nan 8.310 nan 0.000 0.522 32 F N 1.219 120.906 119.950 -0.437 0.000 2.541 32 F HA 0.596 5.136 4.527 0.021 0.000 0.351 32 F C 0.109 175.466 175.800 -0.739 0.000 1.209 32 F CA -0.923 56.604 58.000 -0.789 0.000 1.277 32 F CB 0.402 38.782 39.000 -1.033 0.000 1.632 32 F HN 0.179 nan 8.300 nan 0.000 0.619 33 L N 2.046 123.094 121.223 -0.292 0.000 2.438 33 L HA 0.586 4.939 4.340 0.021 0.000 0.270 33 L C -0.250 176.648 176.870 0.047 0.000 0.972 33 L CA -0.185 54.536 54.840 -0.199 0.000 0.831 33 L CB 1.825 43.522 42.059 -0.604 0.000 1.273 33 L HN 0.286 nan 8.230 nan 0.000 0.405 34 T N 0.415 115.065 114.554 0.161 0.000 2.902 34 T HA 0.531 4.894 4.350 0.021 0.000 0.283 34 T C -0.939 173.847 174.700 0.142 0.000 1.009 34 T CA -0.345 61.880 62.100 0.208 0.000 1.051 34 T CB 1.015 70.029 68.868 0.244 0.000 0.999 34 T HN 0.502 nan 8.240 nan 0.000 0.474 35 W N 2.854 124.306 121.300 0.254 0.000 2.538 35 W HA 0.589 5.261 4.660 0.020 0.000 0.322 35 W C -0.859 175.847 176.519 0.311 0.000 1.028 35 W CA -1.164 56.312 57.345 0.219 0.000 1.228 35 W CB 1.230 30.792 29.460 0.170 0.000 1.356 35 W HN 0.747 nan 8.180 nan 0.000 0.452 36 F N 2.133 122.365 119.950 0.470 0.000 2.618 36 F HA 0.881 5.421 4.527 0.021 0.000 0.332 36 F C -1.493 174.469 175.800 0.270 0.000 1.061 36 F CA -1.979 56.202 58.000 0.301 0.000 0.974 36 F CB 0.896 40.025 39.000 0.215 0.000 1.310 36 F HN 0.104 nan 8.300 nan 0.000 0.491 37 L N 1.681 123.102 121.223 0.329 0.000 2.365 37 L HA 0.553 4.906 4.340 0.021 0.000 0.273 37 L C -1.173 175.753 176.870 0.094 0.000 1.000 37 L CA -0.302 54.527 54.840 -0.018 0.000 0.819 37 L CB 2.032 43.975 42.059 -0.194 0.000 1.284 37 L HN 0.873 nan 8.230 nan 0.000 0.418 38 Q N 4.100 123.913 119.800 0.020 0.000 2.321 38 Q HA 0.490 4.843 4.340 0.021 0.000 0.270 38 Q C -1.506 174.483 176.000 -0.020 0.000 1.032 38 Q CA -0.747 55.109 55.803 0.089 0.000 0.784 38 Q CB 1.692 30.581 28.738 0.250 0.000 1.264 38 Q HN 0.696 nan 8.270 nan 0.000 0.448 39 K N 3.461 123.850 120.400 -0.018 0.000 2.328 39 K HA 0.499 4.832 4.320 0.021 0.000 0.246 39 K C -2.591 174.002 176.600 -0.012 0.000 0.955 39 K CA -2.278 53.986 56.287 -0.038 0.000 0.817 39 K CB 1.819 34.286 32.500 -0.056 0.000 1.208 39 K HN 0.391 nan 8.250 nan 0.000 0.432 40 P HA -0.119 nan 4.420 nan 0.000 0.249 40 P C -0.203 177.100 177.300 0.005 0.000 1.140 40 P CA 1.174 64.278 63.100 0.006 0.000 0.803 40 P CB -0.127 31.579 31.700 0.009 0.000 0.745 41 G N 2.177 110.981 108.800 0.008 0.000 2.370 41 G HA2 -0.260 3.713 3.960 0.021 0.000 0.293 41 G HA3 -0.260 3.713 3.960 0.021 0.000 0.293 41 G C 0.056 174.954 174.900 -0.003 0.000 0.992 41 G CA 0.111 45.213 45.100 0.003 0.000 1.247 41 G HN 0.638 nan 8.290 nan 0.000 0.505 42 K N -1.052 119.344 120.400 -0.005 0.000 2.054 42 K HA 0.702 5.035 4.320 0.021 0.000 0.248 42 K C -0.494 176.095 176.600 -0.017 0.000 1.019 42 K CA -0.653 55.627 56.287 -0.011 0.000 0.855 42 K CB 1.564 34.056 32.500 -0.013 0.000 1.473 42 K HN 0.125 nan 8.250 nan 0.000 0.483 43 S N 2.225 117.911 115.700 -0.023 0.000 2.474 43 S HA 0.411 4.894 4.470 0.021 0.000 0.321 43 S C -2.644 171.937 174.600 -0.031 0.000 1.080 43 S CA -1.306 56.871 58.200 -0.037 0.000 1.106 43 S CB 1.335 64.509 63.200 -0.044 0.000 0.984 43 S HN 0.249 nan 8.310 nan 0.000 0.464 44 P HA -0.044 nan 4.420 nan 0.000 0.259 44 P C -0.812 176.471 177.300 -0.028 0.000 1.155 44 P CA 0.354 63.455 63.100 0.002 0.000 0.759 44 P CB -0.060 31.560 31.700 -0.134 0.000 0.753 45 K N 1.398 121.823 120.400 0.041 0.000 2.323 45 K HA 0.509 4.842 4.320 0.021 0.000 0.259 45 K C -0.839 175.804 176.600 0.071 0.000 0.947 45 K CA -0.677 55.615 56.287 0.009 0.000 0.819 45 K CB 0.896 33.384 32.500 -0.020 0.000 1.109 45 K HN 0.127 nan 8.250 nan 0.000 0.429 46 T N 4.662 119.239 114.554 0.038 0.000 2.851 46 T HA 0.163 4.526 4.350 0.021 0.000 0.298 46 T C 1.025 175.764 174.700 0.065 0.000 0.977 46 T CA -0.437 61.727 62.100 0.106 0.000 1.126 46 T CB 0.412 69.310 68.868 0.050 0.000 0.916 46 T HN 0.624 nan 8.240 nan 0.000 0.529 47 L N 2.091 123.380 121.223 0.110 0.000 2.537 47 L HA 0.503 4.856 4.340 0.021 0.000 0.224 47 L C 0.170 177.099 176.870 0.099 0.000 1.065 47 L CA 0.126 54.968 54.840 0.004 0.000 0.860 47 L CB 0.104 42.070 42.059 -0.155 0.000 1.086 47 L HN 0.428 nan 8.230 nan 0.000 0.482 48 I N 0.037 120.744 120.570 0.228 0.000 2.569 48 I HA 0.321 4.504 4.170 0.021 0.000 0.290 48 I C -1.139 175.196 176.117 0.364 0.000 1.088 48 I CA -0.602 60.880 61.300 0.304 0.000 1.047 48 I CB 2.277 40.498 38.000 0.368 0.000 1.237 48 I HN -0.025 nan 8.210 nan 0.000 0.421 49 Y N 5.213 125.590 120.300 0.127 0.000 2.524 49 Y HA 0.731 5.294 4.550 0.021 0.000 0.344 49 Y C 0.380 176.329 175.900 0.081 0.000 1.012 49 Y CA -2.948 55.209 58.100 0.094 0.000 1.068 49 Y CB 0.810 39.291 38.460 0.036 0.000 1.249 49 Y HN 0.649 nan 8.280 nan 0.000 0.468 50 R N 2.766 123.207 120.500 -0.098 0.000 3.092 50 R HA -0.182 4.171 4.340 0.021 0.000 0.245 50 R C 0.787 177.019 176.300 -0.113 0.000 0.881 50 R CA 1.459 57.405 56.100 -0.257 0.000 0.614 50 R CB -1.565 28.387 30.300 -0.580 0.000 1.128 50 R HN 2.156 nan 8.270 nan 0.000 0.483 51 A N 0.728 123.528 122.820 -0.033 0.000 2.072 51 A HA -0.446 3.886 4.320 0.021 0.000 0.230 51 A C 1.308 179.012 177.584 0.200 0.000 0.398 51 A CA 2.314 54.391 52.037 0.067 0.000 1.102 51 A CB -1.904 17.148 19.000 0.088 0.000 1.440 51 A HN 1.182 nan 8.150 nan 0.000 0.705 52 N N -1.979 116.808 118.700 0.145 0.000 2.118 52 N HA 0.171 4.924 4.740 0.021 0.000 0.226 52 N C 0.053 175.655 175.510 0.154 0.000 1.305 52 N CA -0.413 52.736 53.050 0.164 0.000 0.890 52 N CB 0.622 39.188 38.487 0.133 0.000 1.118 52 N HN 0.604 nan 8.380 nan 0.000 0.511 53 R N 1.140 121.737 120.500 0.162 0.000 2.349 53 R HA 0.305 4.658 4.340 0.021 0.000 0.299 53 R C 0.070 176.559 176.300 0.314 0.000 1.027 53 R CA -0.730 55.510 56.100 0.234 0.000 0.958 53 R CB 1.815 32.266 30.300 0.252 0.000 1.047 53 R HN 0.015 nan 8.270 nan 0.000 0.468 54 L N 1.716 123.071 121.223 0.220 0.000 2.341 54 L HA 0.168 4.521 4.340 0.021 0.000 0.185 54 L C 0.247 177.168 176.870 0.085 0.000 1.091 54 L CA 0.664 55.596 54.840 0.152 0.000 0.899 54 L CB 0.168 42.290 42.059 0.104 0.000 1.357 54 L HN 0.616 nan 8.230 nan 0.000 0.535 55 M N -1.545 118.057 119.600 0.002 0.000 2.575 55 M HA 0.323 4.815 4.480 0.021 0.000 0.284 55 M C 0.432 176.685 176.300 -0.077 0.000 1.253 55 M CA -0.437 54.804 55.300 -0.099 0.000 0.861 55 M CB 1.208 33.756 32.600 -0.086 0.000 1.733 55 M HN 0.539 nan 8.290 nan 0.000 0.462 56 I N 0.199 120.706 120.570 -0.105 0.000 2.280 56 I HA -0.102 4.080 4.170 0.021 0.000 0.226 56 I C 0.994 177.088 176.117 -0.038 0.000 0.970 56 I CA 2.050 63.308 61.300 -0.070 0.000 1.279 56 I CB -1.146 36.811 38.000 -0.072 0.000 0.984 56 I HN 0.787 nan 8.210 nan 0.000 0.382 57 G N 1.702 110.480 108.800 -0.036 0.000 4.126 57 G HA2 0.559 4.531 3.960 0.021 0.000 0.282 57 G HA3 0.559 4.531 3.960 0.021 0.000 0.282 57 G C -0.661 174.230 174.900 -0.015 0.000 1.221 57 G CA -0.202 44.887 45.100 -0.019 0.000 1.527 57 G HN 0.213 nan 8.290 nan 0.000 0.612 58 V N 1.682 121.594 119.914 -0.004 0.000 2.540 58 V HA 0.377 4.510 4.120 0.021 0.000 0.302 58 V C -1.875 174.262 176.094 0.072 0.000 1.035 58 V CA -1.655 60.646 62.300 0.002 0.000 0.873 58 V CB 2.389 34.188 31.823 -0.041 0.000 0.992 58 V HN 0.295 nan 8.190 nan 0.000 0.428 59 P HA 0.030 nan 4.420 nan 0.000 0.270 59 P C 0.665 178.089 177.300 0.207 0.000 1.221 59 P CA 0.085 63.293 63.100 0.179 0.000 0.788 59 P CB 0.386 32.242 31.700 0.260 0.000 0.904 60 S N -0.227 115.556 115.700 0.139 0.000 2.556 60 S HA 0.024 4.507 4.470 0.021 0.000 0.216 60 S C 1.287 175.929 174.600 0.070 0.000 0.970 60 S CA -0.352 57.913 58.200 0.107 0.000 0.912 60 S CB -0.458 62.781 63.200 0.064 0.000 0.790 60 S HN 0.450 nan 8.310 nan 0.000 0.504 61 R N 0.026 120.555 120.500 0.047 0.000 2.115 61 R HA 0.186 4.538 4.340 0.021 0.000 0.226 61 R C -0.249 175.911 176.300 -0.233 0.000 1.100 61 R CA 0.278 56.307 56.100 -0.119 0.000 0.980 61 R CB -0.735 29.444 30.300 -0.202 0.000 0.875 61 R HN 0.374 nan 8.270 nan 0.000 0.445 62 F N 2.306 122.243 119.950 -0.022 0.000 2.495 62 F HA 0.118 4.657 4.527 0.021 0.000 0.365 62 F C 0.641 176.424 175.800 -0.029 0.000 1.090 62 F CA 0.207 58.181 58.000 -0.043 0.000 1.235 62 F CB 1.170 40.165 39.000 -0.008 0.000 1.119 62 F HN 0.039 nan 8.300 nan 0.000 0.562 63 S N 2.758 118.501 115.700 0.072 0.000 2.706 63 S HA 0.595 5.078 4.470 0.021 0.000 0.270 63 S C -0.425 174.202 174.600 0.045 0.000 1.163 63 S CA -0.742 57.495 58.200 0.062 0.000 1.042 63 S CB 0.565 63.779 63.200 0.023 0.000 1.079 63 S HN 0.958 nan 8.310 nan 0.000 0.474 64 G N 2.192 111.063 108.800 0.119 0.000 2.569 64 G HA2 0.568 4.541 3.960 0.021 0.000 0.249 64 G HA3 0.568 4.541 3.960 0.021 0.000 0.249 64 G C -0.016 174.991 174.900 0.177 0.000 1.216 64 G CA 0.189 45.404 45.100 0.191 0.000 0.845 64 G HN 1.903 nan 8.290 nan 0.000 0.568 65 S N -0.751 115.095 115.700 0.242 0.000 2.615 65 S HA 0.824 5.307 4.470 0.021 0.000 0.268 65 S C -0.178 174.570 174.600 0.245 0.000 1.146 65 S CA 0.535 58.850 58.200 0.191 0.000 0.818 65 S CB 1.285 64.548 63.200 0.105 0.000 1.111 65 S HN 2.760 nan 8.310 nan 0.000 0.465 66 G N 0.264 109.144 108.800 0.132 0.000 2.661 66 G HA2 0.440 4.413 3.960 0.021 0.000 0.685 66 G HA3 0.440 4.413 3.960 0.021 0.000 0.685 66 G C -0.400 174.465 174.900 -0.057 0.000 1.298 66 G CA 0.234 45.330 45.100 -0.008 0.000 0.855 66 G HN 2.555 nan 8.290 nan 0.000 0.560 67 S N -1.104 114.385 115.700 -0.352 0.000 2.587 67 S HA 0.958 5.441 4.470 0.021 0.000 0.269 67 S C 1.149 175.515 174.600 -0.390 0.000 1.154 67 S CA 0.701 58.761 58.200 -0.232 0.000 0.824 67 S CB 1.350 64.529 63.200 -0.034 0.000 1.118 67 S HN 3.126 nan 8.310 nan 0.000 0.462 68 G N 1.663 110.387 108.800 -0.127 0.000 4.026 68 G HA2 -0.349 3.624 3.960 0.021 0.000 0.309 68 G HA3 -0.349 3.624 3.960 0.021 0.000 0.309 68 G C 0.593 175.451 174.900 -0.070 0.000 1.411 68 G CA 0.986 46.038 45.100 -0.079 0.000 1.037 68 G HN 0.944 nan 8.290 nan 0.000 0.687 69 Q N -0.393 119.288 119.800 -0.198 0.000 2.342 69 Q HA 0.278 4.631 4.340 0.021 0.000 0.261 69 Q C 0.014 175.907 176.000 -0.178 0.000 0.841 69 Q CA 0.885 56.636 55.803 -0.087 0.000 0.969 69 Q CB 1.206 29.916 28.738 -0.048 0.000 1.136 69 Q HN 0.528 nan 8.270 nan 0.000 0.528 70 T N 0.791 115.111 114.554 -0.391 0.000 2.770 70 T HA 0.503 4.865 4.350 0.021 0.000 0.283 70 T C -1.232 173.166 174.700 -0.504 0.000 0.988 70 T CA -0.331 61.605 62.100 -0.274 0.000 0.957 70 T CB 0.609 69.402 68.868 -0.124 0.000 0.930 70 T HN -0.025 nan 8.240 nan 0.000 0.443 71 Y N 1.301 121.664 120.300 0.105 0.000 2.425 71 Y HA 0.594 5.156 4.550 0.021 0.000 0.344 71 Y C 0.377 176.467 175.900 0.317 0.000 0.969 71 Y CA -1.009 57.200 58.100 0.182 0.000 1.052 71 Y CB 2.179 40.725 38.460 0.144 0.000 1.215 71 Y HN 0.681 nan 8.280 nan 0.000 0.451 72 S N 4.032 119.989 115.700 0.429 0.000 2.672 72 S HA 0.577 5.059 4.470 0.021 0.000 0.291 72 S C -1.438 173.214 174.600 0.087 0.000 1.145 72 S CA -0.783 57.587 58.200 0.282 0.000 1.013 72 S CB 0.855 64.126 63.200 0.119 0.000 1.017 72 S HN 0.764 nan 8.310 nan 0.000 0.487 73 L N 3.750 124.791 121.223 -0.304 0.000 2.350 73 L HA 0.725 5.078 4.340 0.021 0.000 0.275 73 L C -0.405 176.216 176.870 -0.415 0.000 1.099 73 L CA 0.345 54.810 54.840 -0.626 0.000 0.808 73 L CB 1.470 42.570 42.059 -1.599 0.000 1.149 73 L HN 0.825 nan 8.230 nan 0.000 0.442 74 T N 5.722 120.102 114.554 -0.289 0.000 2.887 74 T HA 0.610 4.973 4.350 0.021 0.000 0.288 74 T C -0.537 173.970 174.700 -0.321 0.000 1.021 74 T CA -0.262 61.687 62.100 -0.251 0.000 1.000 74 T CB 1.323 70.100 68.868 -0.151 0.000 1.034 74 T HN 0.447 nan 8.240 nan 0.000 0.467 75 I N 2.482 122.831 120.570 -0.370 0.000 2.476 75 I HA 0.193 4.376 4.170 0.021 0.000 0.281 75 I C 1.321 177.253 176.117 -0.309 0.000 1.040 75 I CA -0.592 60.409 61.300 -0.499 0.000 1.094 75 I CB 1.901 39.536 38.000 -0.608 0.000 1.219 75 I HN 0.764 nan 8.210 nan 0.000 0.450 76 S N 2.487 118.035 115.700 -0.253 0.000 2.406 76 S HA 0.053 4.536 4.470 0.021 0.000 0.228 76 S C 0.822 175.340 174.600 -0.137 0.000 1.020 76 S CA 0.416 58.522 58.200 -0.157 0.000 0.965 76 S CB 0.072 63.204 63.200 -0.114 0.000 0.798 76 S HN 0.501 nan 8.310 nan 0.000 0.488 77 S N 1.291 116.891 115.700 -0.168 0.000 2.721 77 S HA 0.471 4.954 4.470 0.021 0.000 0.264 77 S C -1.073 173.448 174.600 -0.133 0.000 1.161 77 S CA -0.709 57.422 58.200 -0.116 0.000 1.113 77 S CB 1.228 64.385 63.200 -0.072 0.000 1.079 77 S HN 0.455 nan 8.310 nan 0.000 0.479 78 L N 4.043 125.205 121.223 -0.102 0.000 2.530 78 L HA 0.359 4.711 4.340 0.021 0.000 0.273 78 L C 0.245 177.118 176.870 0.004 0.000 1.141 78 L CA 0.601 55.402 54.840 -0.064 0.000 0.905 78 L CB 0.082 42.121 42.059 -0.034 0.000 1.202 78 L HN 0.458 nan 8.230 nan 0.000 0.473 79 E N 2.533 122.750 120.200 0.029 0.000 2.280 79 E HA 0.083 4.446 4.350 0.021 0.000 0.264 79 E C 0.048 176.718 176.600 0.116 0.000 1.064 79 E CA -0.105 56.346 56.400 0.084 0.000 0.900 79 E CB 0.740 30.497 29.700 0.096 0.000 1.123 79 E HN 0.528 nan 8.360 nan 0.000 0.418 80 Y N 1.237 121.564 120.300 0.045 0.000 2.421 80 Y HA -0.065 4.497 4.550 0.021 0.000 0.292 80 Y C 1.073 177.007 175.900 0.058 0.000 1.136 80 Y CA 1.579 59.705 58.100 0.043 0.000 1.255 80 Y CB 0.376 38.851 38.460 0.025 0.000 0.991 80 Y HN 0.617 nan 8.280 nan 0.000 0.552 81 E N -0.577 119.602 120.200 -0.035 0.000 2.482 81 E HA -0.110 4.253 4.350 0.021 0.000 0.196 81 E C 0.673 177.252 176.600 -0.035 0.000 1.047 81 E CA 0.620 56.984 56.400 -0.060 0.000 0.869 81 E CB 0.057 29.784 29.700 0.045 0.000 0.836 81 E HN 0.502 nan 8.360 nan 0.000 0.520 82 D N 0.101 120.517 120.400 0.027 0.000 2.340 82 D HA 0.015 4.668 4.640 0.021 0.000 0.220 82 D C 0.280 176.636 176.300 0.094 0.000 1.039 82 D CA 0.398 54.505 54.000 0.177 0.000 0.866 82 D CB 0.212 41.182 40.800 0.282 0.000 0.913 82 D HN 0.101 nan 8.370 nan 0.000 0.523 83 M N 0.727 120.268 119.600 -0.099 0.000 2.185 83 M HA 0.476 4.969 4.480 0.021 0.000 0.357 83 M C 0.970 177.191 176.300 -0.131 0.000 1.260 83 M CA 0.220 55.453 55.300 -0.112 0.000 1.124 83 M CB 1.102 33.556 32.600 -0.243 0.000 1.600 83 M HN 0.074 nan 8.290 nan 0.000 0.467 84 G N 3.194 111.926 108.800 -0.113 0.000 2.351 84 G HA2 0.295 4.268 3.960 0.021 0.000 0.279 84 G HA3 0.295 4.268 3.960 0.021 0.000 0.279 84 G C -1.771 172.987 174.900 -0.238 0.000 1.297 84 G CA -1.016 43.979 45.100 -0.174 0.000 0.886 84 G HN 0.567 nan 8.290 nan 0.000 0.493 85 I N 0.906 121.300 120.570 -0.292 0.000 2.362 85 I HA 0.405 4.588 4.170 0.021 0.000 0.289 85 I C -0.964 174.845 176.117 -0.513 0.000 0.994 85 I CA -0.682 60.420 61.300 -0.330 0.000 1.158 85 I CB 1.507 39.365 38.000 -0.237 0.000 1.315 85 I HN 0.387 nan 8.210 nan 0.000 0.451 86 Y N 5.787 125.924 120.300 -0.273 0.000 2.327 86 Y HA 0.421 4.983 4.550 0.020 0.000 0.336 86 Y C -0.364 175.285 175.900 -0.418 0.000 1.035 86 Y CA -0.180 57.798 58.100 -0.205 0.000 1.165 86 Y CB 0.657 39.080 38.460 -0.063 0.000 1.181 86 Y HN 0.354 nan 8.280 nan 0.000 0.494 87 Y N 1.340 121.586 120.300 -0.090 0.000 2.602 87 Y HA 0.647 5.209 4.550 0.019 0.000 0.330 87 Y C -0.016 175.746 175.900 -0.230 0.000 1.114 87 Y CA -1.458 56.456 58.100 -0.309 0.000 1.182 87 Y CB 1.553 39.461 38.460 -0.919 0.000 1.305 87 Y HN 0.682 nan 8.280 nan 0.000 0.502 88 c N 1.264 119.810 118.600 -0.091 0.000 2.547 88 c HA 0.854 5.437 4.570 0.021 0.000 0.313 88 c C -1.356 172.671 174.090 -0.106 0.000 1.191 88 c CA -1.095 55.001 56.329 -0.389 0.000 1.474 88 c CB 0.410 42.287 42.510 -1.055 0.000 2.081 88 c HN 0.784 nan 8.230 nan 0.000 0.476 89 L N 3.631 124.822 121.223 -0.054 0.000 2.362 89 L HA 0.696 5.049 4.340 0.021 0.000 0.275 89 L C -0.259 176.576 176.870 -0.058 0.000 0.998 89 L CA -0.075 54.723 54.840 -0.069 0.000 0.820 89 L CB 1.859 43.975 42.059 0.095 0.000 1.270 89 L HN 0.971 nan 8.230 nan 0.000 0.415 90 Q N 3.769 123.495 119.800 -0.123 0.000 2.278 90 Q HA 0.426 4.779 4.340 0.021 0.000 0.257 90 Q C -1.151 174.874 176.000 0.042 0.000 0.928 90 Q CA -0.009 55.737 55.803 -0.094 0.000 0.932 90 Q CB 1.162 29.823 28.738 -0.128 0.000 1.221 90 Q HN 0.651 nan 8.270 nan 0.000 0.434 91 Y N -0.095 120.217 120.300 0.020 0.000 2.738 91 Y HA 0.424 4.987 4.550 0.021 0.000 0.249 91 Y C 0.442 176.437 175.900 0.160 0.000 1.153 91 Y CA -0.932 57.227 58.100 0.100 0.000 1.165 91 Y CB -0.025 38.502 38.460 0.112 0.000 1.235 91 Y HN 0.643 nan 8.280 nan 0.000 0.559 92 D N 1.146 121.419 120.400 -0.212 0.000 2.095 92 D HA -0.166 4.487 4.640 0.021 0.000 0.192 92 D C -0.116 176.026 176.300 -0.263 0.000 0.990 92 D CA 1.739 55.474 54.000 -0.442 0.000 0.836 92 D CB 0.124 40.657 40.800 -0.446 0.000 0.979 92 D HN 0.482 nan 8.370 nan 0.000 0.447 93 D N -1.483 118.834 120.400 -0.139 0.000 2.433 93 D HA 0.129 4.782 4.640 0.021 0.000 0.236 93 D C -0.541 175.829 176.300 0.117 0.000 1.026 93 D CA -0.616 53.321 54.000 -0.105 0.000 0.884 93 D CB 1.021 41.750 40.800 -0.119 0.000 1.384 93 D HN -0.150 nan 8.370 nan 0.000 0.477 94 F N 2.081 122.012 119.950 -0.032 0.000 2.471 94 F HA 0.285 4.825 4.527 0.022 0.000 0.353 94 F C -1.168 174.620 175.800 -0.020 0.000 1.113 94 F CA -2.200 55.791 58.000 -0.016 0.000 1.262 94 F CB -0.459 38.538 39.000 -0.005 0.000 1.146 94 F HN 0.043 nan 8.300 nan 0.000 0.578 95 P HA 0.285 nan 4.420 nan 0.000 0.281 95 P C -0.630 176.712 177.300 0.070 0.000 1.249 95 P CA -0.524 62.636 63.100 0.101 0.000 0.810 95 P CB 1.048 32.769 31.700 0.036 0.000 1.008 96 L N 1.783 123.005 121.223 -0.001 0.000 2.456 96 L HA 0.266 4.619 4.340 0.021 0.000 0.272 96 L C 1.070 177.855 176.870 -0.141 0.000 1.189 96 L CA 0.460 55.263 54.840 -0.063 0.000 0.846 96 L CB 0.079 42.069 42.059 -0.115 0.000 1.111 96 L HN 0.587 nan 8.230 nan 0.000 0.475 97 T N -0.876 113.536 114.554 -0.237 0.000 2.903 97 T HA 0.715 5.078 4.350 0.021 0.000 0.299 97 T C -0.733 173.772 174.700 -0.325 0.000 1.093 97 T CA -0.722 61.287 62.100 -0.151 0.000 1.002 97 T CB 1.761 70.620 68.868 -0.014 0.000 1.127 97 T HN 0.175 nan 8.240 nan 0.000 0.488 98 F N -0.090 119.888 119.950 0.046 0.000 2.598 98 F HA 0.769 5.309 4.527 0.021 0.000 0.327 98 F C 1.151 176.981 175.800 0.049 0.000 1.057 98 F CA -0.821 57.209 58.000 0.051 0.000 0.957 98 F CB 1.434 40.468 39.000 0.056 0.000 1.278 98 F HN 1.016 nan 8.300 nan 0.000 0.484 99 G N -0.162 108.796 108.800 0.263 0.000 2.621 99 G HA2 0.428 4.401 3.960 0.021 0.000 0.271 99 G HA3 0.428 4.401 3.960 0.021 0.000 0.271 99 G C 0.561 175.625 174.900 0.273 0.000 1.236 99 G CA -0.065 45.152 45.100 0.194 0.000 0.958 99 G HN 0.862 nan 8.290 nan 0.000 0.512 100 A N -1.425 121.514 122.820 0.198 0.000 1.975 100 A HA 0.575 4.908 4.320 0.021 0.000 0.215 100 A C 1.343 179.066 177.584 0.232 0.000 1.170 100 A CA 1.601 53.754 52.037 0.193 0.000 0.656 100 A CB -0.503 18.559 19.000 0.103 0.000 0.821 100 A HN 2.419 nan 8.150 nan 0.000 0.449 101 G N -2.301 106.524 108.800 0.042 0.000 2.348 101 G HA2 0.439 4.411 3.960 0.021 0.000 0.606 101 G HA3 0.439 4.411 3.960 0.021 0.000 0.606 101 G C -0.503 174.260 174.900 -0.227 0.000 1.466 101 G CA -0.042 44.808 45.100 -0.417 0.000 0.950 101 G HN 1.276 nan 8.290 nan 0.000 0.657 102 T N -0.492 113.923 114.554 -0.231 0.000 2.890 102 T HA 0.645 5.008 4.350 0.021 0.000 0.295 102 T C -0.533 174.138 174.700 -0.049 0.000 0.993 102 T CA -0.673 61.382 62.100 -0.076 0.000 0.979 102 T CB 1.633 70.496 68.868 -0.009 0.000 0.967 102 T HN 0.584 nan 8.240 nan 0.000 0.441 103 K N 4.267 124.626 120.400 -0.068 0.000 2.262 103 K HA 0.382 4.715 4.320 0.021 0.000 0.282 103 K C -0.954 175.632 176.600 -0.024 0.000 1.066 103 K CA -0.732 55.524 56.287 -0.052 0.000 0.901 103 K CB 0.712 33.171 32.500 -0.069 0.000 1.089 103 K HN 0.513 nan 8.250 nan 0.000 0.476 104 L N 4.217 125.462 121.223 0.037 0.000 2.264 104 L HA 0.267 4.619 4.340 0.021 0.000 0.289 104 L C -0.361 176.550 176.870 0.069 0.000 1.044 104 L CA 0.117 54.992 54.840 0.058 0.000 0.807 104 L CB 1.215 43.354 42.059 0.133 0.000 1.192 104 L HN 0.504 nan 8.230 nan 0.000 0.425 105 D N 2.599 123.057 120.400 0.097 0.000 2.575 105 D HA 0.423 5.075 4.640 0.021 0.000 0.236 105 D C -0.420 176.087 176.300 0.345 0.000 1.075 105 D CA -0.399 53.737 54.000 0.226 0.000 0.860 105 D CB 2.184 43.170 40.800 0.310 0.000 1.475 105 D HN 0.236 nan 8.370 nan 0.000 0.474 106 L N 1.751 123.140 121.223 0.278 0.000 2.490 106 L HA 0.087 4.440 4.340 0.021 0.000 0.274 106 L C 0.874 177.843 176.870 0.166 0.000 1.201 106 L CA 0.251 55.205 54.840 0.190 0.000 0.869 106 L CB 0.411 42.530 42.059 0.100 0.000 1.123 106 L HN 0.217 nan 8.230 nan 0.000 0.484 107 K N 4.324 124.774 120.400 0.083 0.000 2.118 107 K HA 0.553 4.886 4.320 0.021 0.000 0.264 107 K C -0.379 176.021 176.600 -0.333 0.000 1.000 107 K CA -0.490 55.758 56.287 -0.065 0.000 0.929 107 K CB 1.039 33.574 32.500 0.058 0.000 1.021 107 K HN 0.716 nan 8.250 nan 0.000 0.463 108 R N 0.811 120.940 120.500 -0.619 0.000 2.741 108 R HA 0.545 4.898 4.340 0.021 0.000 0.274 108 R C -1.622 174.480 176.300 -0.329 0.000 1.029 108 R CA -0.926 54.847 56.100 -0.544 0.000 0.880 108 R CB 0.341 30.249 30.300 -0.653 0.000 1.264 108 R HN 0.550 nan 8.270 nan 0.000 0.465 109 A N 0.961 123.684 122.820 -0.162 0.000 2.425 109 A HA 0.267 4.600 4.320 0.021 0.000 0.242 109 A C -0.618 177.045 177.584 0.131 0.000 1.077 109 A CA -0.071 51.967 52.037 0.002 0.000 0.781 109 A CB -0.126 18.872 19.000 -0.004 0.000 1.020 109 A HN 0.663 nan 8.150 nan 0.000 0.494 110 D N 0.177 120.697 120.400 0.201 0.000 2.472 110 D HA 0.436 5.089 4.640 0.021 0.000 0.237 110 D C 0.048 176.487 176.300 0.232 0.000 1.141 110 D CA 1.738 55.904 54.000 0.276 0.000 0.875 110 D CB 0.710 41.626 40.800 0.195 0.000 1.192 110 D HN 0.789 nan 8.370 nan 0.000 0.450 111 A N 1.274 124.271 122.820 0.295 0.000 2.429 111 A HA 0.666 4.999 4.320 0.021 0.000 0.289 111 A C -0.460 177.211 177.584 0.146 0.000 1.043 111 A CA -0.640 51.512 52.037 0.191 0.000 0.722 111 A CB 1.177 20.271 19.000 0.155 0.000 1.243 111 A HN 0.560 nan 8.150 nan 0.000 0.415 112 A N 3.806 126.659 122.820 0.055 0.000 2.332 112 A HA 0.814 5.147 4.320 0.021 0.000 0.258 112 A C -2.263 175.287 177.584 -0.056 0.000 1.087 112 A CA -1.262 50.717 52.037 -0.096 0.000 0.802 112 A CB -0.278 18.708 19.000 -0.024 0.000 1.042 112 A HN 0.579 nan 8.150 nan 0.000 0.489 113 P HA 0.322 nan 4.420 nan 0.000 0.276 113 P C -0.387 176.908 177.300 -0.008 0.000 1.261 113 P CA -0.090 63.002 63.100 -0.014 0.000 0.800 113 P CB 0.748 32.297 31.700 -0.252 0.000 1.066 114 T N -1.549 113.030 114.554 0.042 0.000 2.788 114 T HA 0.471 4.833 4.350 0.021 0.000 0.296 114 T C -0.282 174.439 174.700 0.036 0.000 1.009 114 T CA -0.612 61.505 62.100 0.028 0.000 0.949 114 T CB -0.327 68.565 68.868 0.040 0.000 0.946 114 T HN 0.092 nan 8.240 nan 0.000 0.453 115 V N 3.782 123.692 119.914 -0.007 0.000 2.567 115 V HA 0.698 4.831 4.120 0.021 0.000 0.289 115 V C 0.282 176.376 176.094 -0.001 0.000 1.049 115 V CA -0.709 61.581 62.300 -0.017 0.000 0.969 115 V CB 1.502 33.271 31.823 -0.090 0.000 0.995 115 V HN 1.069 nan 8.190 nan 0.000 0.471 116 S N 4.137 119.852 115.700 0.025 0.000 2.575 116 S HA 0.658 5.141 4.470 0.021 0.000 0.278 116 S C -0.699 173.782 174.600 -0.198 0.000 1.139 116 S CA -0.394 57.765 58.200 -0.068 0.000 0.954 116 S CB 1.863 65.136 63.200 0.122 0.000 1.054 116 S HN 0.700 nan 8.310 nan 0.000 0.483 117 I N 2.360 122.703 120.570 -0.379 0.000 2.562 117 I HA 0.685 4.868 4.170 0.021 0.000 0.301 117 I C -1.863 173.887 176.117 -0.612 0.000 1.003 117 I CA -1.111 60.047 61.300 -0.237 0.000 1.127 117 I CB 1.017 39.064 38.000 0.079 0.000 1.304 117 I HN 0.591 nan 8.210 nan 0.000 0.446 118 F N 6.736 126.717 119.950 0.052 0.000 2.577 118 F HA 0.481 5.020 4.527 0.020 0.000 0.344 118 F C -2.256 173.428 175.800 -0.193 0.000 1.145 118 F CA -2.041 55.909 58.000 -0.083 0.000 0.996 118 F CB 1.147 40.120 39.000 -0.046 0.000 1.248 118 F HN 0.250 nan 8.300 nan 0.000 0.447 119 P HA 0.093 nan 4.420 nan 0.000 0.268 119 P C -2.342 174.840 177.300 -0.196 0.000 1.208 119 P CA -0.658 62.154 63.100 -0.480 0.000 0.777 119 P CB 0.034 31.288 31.700 -0.743 0.000 0.875 120 P HA 0.000 nan 4.420 nan 0.000 0.271 120 P C -0.247 176.971 177.300 -0.135 0.000 1.233 120 P CA 0.063 63.022 63.100 -0.236 0.000 0.795 120 P CB 0.155 31.608 31.700 -0.411 0.000 0.936 121 S N -1.117 114.521 115.700 -0.104 0.000 2.617 121 S HA 0.264 4.747 4.470 0.021 0.000 0.283 121 S C 1.136 175.706 174.600 -0.050 0.000 1.189 121 S CA -0.384 57.780 58.200 -0.061 0.000 1.036 121 S CB 0.946 64.116 63.200 -0.050 0.000 1.014 121 S HN 0.274 nan 8.310 nan 0.000 0.522 122 S N 1.258 116.943 115.700 -0.025 0.000 2.382 122 S HA -0.124 4.359 4.470 0.021 0.000 0.228 122 S C 1.692 176.285 174.600 -0.012 0.000 1.027 122 S CA 1.485 59.680 58.200 -0.009 0.000 0.991 122 S CB -0.543 62.657 63.200 0.001 0.000 0.823 122 S HN 0.879 nan 8.310 nan 0.000 0.469 123 E N 0.852 121.041 120.200 -0.018 0.000 2.085 123 E HA -0.215 4.148 4.350 0.021 0.000 0.194 123 E C 2.314 178.900 176.600 -0.023 0.000 0.994 123 E CA 1.085 57.474 56.400 -0.017 0.000 0.801 123 E CB -0.085 29.604 29.700 -0.019 0.000 0.743 123 E HN 0.502 nan 8.360 nan 0.000 0.453 124 Q N 0.261 120.038 119.800 -0.038 0.000 2.079 124 Q HA -0.160 4.193 4.340 0.021 0.000 0.200 124 Q C 2.254 178.228 176.000 -0.044 0.000 0.974 124 Q CA 0.874 56.648 55.803 -0.048 0.000 0.840 124 Q CB -0.001 28.693 28.738 -0.073 0.000 0.898 124 Q HN 0.298 nan 8.270 nan 0.000 0.430 125 L N 0.344 121.543 121.223 -0.040 0.000 2.127 125 L HA -0.193 4.160 4.340 0.021 0.000 0.211 125 L C 2.307 179.180 176.870 0.005 0.000 1.089 125 L CA 1.543 56.375 54.840 -0.014 0.000 0.757 125 L CB -0.387 41.682 42.059 0.016 0.000 0.899 125 L HN 0.246 nan 8.230 nan 0.000 0.434 126 T N -1.535 113.019 114.554 0.001 0.000 2.897 126 T HA -0.162 4.200 4.350 0.021 0.000 0.271 126 T C 2.005 176.705 174.700 0.001 0.000 1.084 126 T CA 1.404 63.507 62.100 0.004 0.000 1.123 126 T CB -0.204 68.664 68.868 0.000 0.000 0.865 126 T HN 0.584 nan 8.240 nan 0.000 0.496 127 S N -0.058 115.638 115.700 -0.006 0.000 2.456 127 S HA 0.405 4.888 4.470 0.021 0.000 0.224 127 S C 1.895 176.493 174.600 -0.004 0.000 1.035 127 S CA 0.843 59.039 58.200 -0.007 0.000 0.940 127 S CB 0.190 63.381 63.200 -0.014 0.000 0.799 127 S HN 0.618 nan 8.310 nan 0.000 0.508 128 G N -0.026 108.772 108.800 -0.003 0.000 2.624 128 G HA2 0.107 4.080 3.960 0.021 0.000 0.190 128 G HA3 0.107 4.080 3.960 0.021 0.000 0.190 128 G C 0.309 175.207 174.900 -0.004 0.000 1.008 128 G CA -0.208 44.895 45.100 0.004 0.000 0.731 128 G HN 0.978 nan 8.290 nan 0.000 0.478 129 G N -0.074 108.711 108.800 -0.025 0.000 2.437 129 G HA2 0.784 4.757 3.960 0.021 0.000 0.319 129 G HA3 0.784 4.757 3.960 0.021 0.000 0.319 129 G C -0.301 174.543 174.900 -0.093 0.000 1.158 129 G CA 0.296 45.367 45.100 -0.048 0.000 0.899 129 G HN 1.507 nan 8.290 nan 0.000 0.502 130 A N 0.812 123.545 122.820 -0.144 0.000 2.499 130 A HA 0.674 5.007 4.320 0.021 0.000 0.280 130 A C -0.236 177.156 177.584 -0.320 0.000 1.135 130 A CA -0.496 51.359 52.037 -0.303 0.000 0.744 130 A CB 1.196 19.920 19.000 -0.461 0.000 1.213 130 A HN 0.666 nan 8.150 nan 0.000 0.434 131 S N 1.308 116.836 115.700 -0.286 0.000 2.429 131 S HA 0.527 5.010 4.470 0.021 0.000 0.302 131 S C -0.018 174.420 174.600 -0.269 0.000 1.115 131 S CA -0.496 57.555 58.200 -0.247 0.000 1.095 131 S CB 1.263 64.366 63.200 -0.161 0.000 0.987 131 S HN 0.615 nan 8.310 nan 0.000 0.474 132 V N 3.992 123.718 119.914 -0.313 0.000 2.439 132 V HA 0.480 4.613 4.120 0.021 0.000 0.282 132 V C -0.076 175.988 176.094 -0.051 0.000 1.039 132 V CA -0.643 61.550 62.300 -0.179 0.000 0.913 132 V CB 1.284 32.977 31.823 -0.217 0.000 0.983 132 V HN 0.632 nan 8.190 nan 0.000 0.460 133 V N 3.810 123.824 119.914 0.168 0.000 2.555 133 V HA 0.449 4.582 4.120 0.021 0.000 0.302 133 V C -0.314 175.910 176.094 0.218 0.000 1.038 133 V CA -0.448 61.936 62.300 0.141 0.000 0.887 133 V CB 1.914 33.639 31.823 -0.164 0.000 0.991 133 V HN 1.021 nan 8.190 nan 0.000 0.434 134 c N 5.735 124.389 118.600 0.090 0.000 2.408 134 c HA 0.755 5.338 4.570 0.021 0.000 0.321 134 c C -0.861 173.101 174.090 -0.214 0.000 1.245 134 c CA -0.632 55.624 56.329 -0.121 0.000 1.523 134 c CB 0.342 42.595 42.510 -0.429 0.000 2.178 134 c HN 0.694 nan 8.230 nan 0.000 0.488 135 F N 5.552 125.576 119.950 0.122 0.000 2.444 135 F HA 0.678 5.218 4.527 0.022 0.000 0.342 135 F C -0.172 175.641 175.800 0.021 0.000 1.121 135 F CA -0.848 57.211 58.000 0.098 0.000 0.997 135 F CB 1.441 40.554 39.000 0.188 0.000 1.130 135 F HN 0.267 nan 8.300 nan 0.000 0.454 136 L N 4.419 125.766 121.223 0.207 0.000 2.401 136 L HA 0.387 4.740 4.340 0.021 0.000 0.263 136 L C -0.477 176.584 176.870 0.318 0.000 1.004 136 L CA -0.194 54.700 54.840 0.090 0.000 0.881 136 L CB 0.836 42.781 42.059 -0.189 0.000 1.219 136 L HN 0.506 nan 8.230 nan 0.000 0.441 137 N N 2.074 120.935 118.700 0.268 0.000 2.456 137 N HA 0.335 5.088 4.740 0.021 0.000 0.296 137 N C -0.523 175.140 175.510 0.255 0.000 1.102 137 N CA -0.925 52.266 53.050 0.236 0.000 0.924 137 N CB 0.933 39.487 38.487 0.113 0.000 1.186 137 N HN 0.509 nan 8.380 nan 0.000 0.492 138 N N 0.723 119.504 118.700 0.136 0.000 2.667 138 N HA -0.212 4.541 4.740 0.021 0.000 0.263 138 N C -1.499 174.087 175.510 0.125 0.000 1.038 138 N CA 0.729 53.810 53.050 0.052 0.000 0.749 138 N CB -1.298 37.208 38.487 0.032 0.000 0.892 138 N HN 0.379 nan 8.380 nan 0.000 0.546 139 F N -1.708 118.312 119.950 0.117 0.000 2.579 139 F HA 0.840 5.378 4.527 0.019 0.000 0.324 139 F C -0.384 175.640 175.800 0.374 0.000 1.058 139 F CA -1.636 56.435 58.000 0.119 0.000 0.944 139 F CB 1.329 40.277 39.000 -0.087 0.000 1.245 139 F HN 0.039 nan 8.300 nan 0.000 0.477 140 Y N 2.461 122.967 120.300 0.344 0.000 2.482 140 Y HA 0.570 5.134 4.550 0.024 0.000 0.334 140 Y C -3.059 173.106 175.900 0.442 0.000 1.091 140 Y CA -2.291 56.029 58.100 0.367 0.000 1.027 140 Y CB 2.586 41.117 38.460 0.118 0.000 1.306 140 Y HN 0.549 nan 8.280 nan 0.000 0.446 141 P HA 0.193 nan 4.420 nan 0.000 0.279 141 P C -0.049 177.347 177.300 0.161 0.000 1.276 141 P CA -0.280 62.468 63.100 -0.586 0.000 0.801 141 P CB 1.582 32.864 31.700 -0.696 0.000 1.127 142 K N -0.414 119.965 120.400 -0.035 0.000 2.173 142 K HA -0.173 4.160 4.320 0.021 0.000 0.207 142 K C 0.360 177.125 176.600 0.275 0.000 1.046 142 K CA 1.422 57.598 56.287 -0.184 0.000 0.929 142 K CB -0.219 31.850 32.500 -0.719 0.000 0.720 142 K HN 0.512 nan 8.250 nan 0.000 0.453 143 E N 0.837 121.124 120.200 0.144 0.000 2.328 143 E HA 0.113 4.476 4.350 0.021 0.000 0.265 143 E C -0.691 176.064 176.600 0.258 0.000 1.057 143 E CA 0.189 56.670 56.400 0.136 0.000 0.916 143 E CB 0.476 30.178 29.700 0.004 0.000 0.993 143 E HN 0.174 nan 8.360 nan 0.000 0.446 144 I N 2.946 123.724 120.570 0.346 0.000 2.913 144 I HA 0.256 4.439 4.170 0.021 0.000 0.302 144 I C -1.350 174.854 176.117 0.145 0.000 1.246 144 I CA -0.859 60.569 61.300 0.214 0.000 1.010 144 I CB 2.093 40.117 38.000 0.041 0.000 1.259 144 I HN 0.350 nan 8.210 nan 0.000 0.434 145 N N 4.597 123.319 118.700 0.037 0.000 2.424 145 N HA 0.487 5.240 4.740 0.021 0.000 0.271 145 N C -1.498 173.978 175.510 -0.056 0.000 0.985 145 N CA -0.170 52.886 53.050 0.011 0.000 0.921 145 N CB 2.150 40.637 38.487 0.000 0.000 1.149 145 N HN 0.223 nan 8.380 nan 0.000 0.492 146 V N 3.936 123.821 119.914 -0.048 0.000 2.409 146 V HA 0.366 4.499 4.120 0.021 0.000 0.290 146 V C -0.097 175.956 176.094 -0.069 0.000 1.017 146 V CA -0.731 61.498 62.300 -0.119 0.000 0.841 146 V CB 1.570 33.294 31.823 -0.166 0.000 1.003 146 V HN 0.404 nan 8.190 nan 0.000 0.426 147 K N 3.475 123.814 120.400 -0.102 0.000 2.203 147 K HA 0.493 4.825 4.320 0.021 0.000 0.251 147 K C -1.365 175.202 176.600 -0.054 0.000 0.944 147 K CA -0.723 55.549 56.287 -0.024 0.000 0.829 147 K CB 2.720 35.213 32.500 -0.011 0.000 1.125 147 K HN 0.505 nan 8.250 nan 0.000 0.430 148 W N 2.397 123.691 121.300 -0.010 0.000 2.573 148 W HA 0.353 5.022 4.660 0.014 0.000 0.326 148 W C -0.572 175.930 176.519 -0.027 0.000 1.049 148 W CA -0.644 56.698 57.345 -0.006 0.000 1.220 148 W CB 1.602 31.073 29.460 0.017 0.000 1.373 148 W HN 0.407 nan 8.180 nan 0.000 0.507 149 K N 4.810 125.408 120.400 0.330 0.000 2.463 149 K HA 0.434 4.767 4.320 0.021 0.000 0.255 149 K C -0.970 175.638 176.600 0.013 0.000 0.942 149 K CA -0.781 55.570 56.287 0.106 0.000 0.814 149 K CB 2.098 34.608 32.500 0.016 0.000 1.122 149 K HN 0.202 nan 8.250 nan 0.000 0.425 150 I N 3.530 124.019 120.570 -0.135 0.000 2.371 150 I HA 0.112 4.295 4.170 0.021 0.000 0.282 150 I C -0.484 175.416 176.117 -0.363 0.000 1.031 150 I CA -0.021 61.042 61.300 -0.396 0.000 1.180 150 I CB 1.135 38.876 38.000 -0.432 0.000 1.336 150 I HN 0.628 nan 8.210 nan 0.000 0.467 151 D N 5.591 125.796 120.400 -0.325 0.000 2.746 151 D HA -0.188 4.465 4.640 0.021 0.000 0.236 151 D C 1.192 177.422 176.300 -0.116 0.000 1.129 151 D CA 1.558 55.451 54.000 -0.179 0.000 0.691 151 D CB -0.954 39.809 40.800 -0.061 0.000 1.077 151 D HN 1.066 nan 8.370 nan 0.000 0.432 152 G N -1.372 107.361 108.800 -0.111 0.000 2.225 152 G HA2 -0.296 3.676 3.960 0.021 0.000 0.254 152 G HA3 -0.296 3.676 3.960 0.021 0.000 0.254 152 G C 0.363 175.227 174.900 -0.061 0.000 0.988 152 G CA 0.731 45.788 45.100 -0.071 0.000 0.625 152 G HN 1.154 nan 8.290 nan 0.000 0.527 153 S N 0.274 115.926 115.700 -0.080 0.000 2.565 153 S HA 0.678 5.161 4.470 0.021 0.000 0.290 153 S C -0.227 174.346 174.600 -0.045 0.000 1.150 153 S CA -0.790 57.374 58.200 -0.061 0.000 1.058 153 S CB 2.234 65.389 63.200 -0.076 0.000 1.032 153 S HN 0.408 nan 8.310 nan 0.000 0.510 154 E N 1.439 121.629 120.200 -0.017 0.000 2.360 154 E HA 0.213 4.575 4.350 0.021 0.000 0.269 154 E C -0.202 176.406 176.600 0.014 0.000 1.022 154 E CA -0.074 56.335 56.400 0.015 0.000 0.887 154 E CB 0.631 30.343 29.700 0.019 0.000 0.990 154 E HN 0.403 nan 8.360 nan 0.000 0.426 155 R N 2.193 122.724 120.500 0.051 0.000 2.562 155 R HA 0.177 4.530 4.340 0.021 0.000 0.298 155 R C 0.187 176.526 176.300 0.064 0.000 0.961 155 R CA -0.306 55.813 56.100 0.031 0.000 0.881 155 R CB 1.575 31.875 30.300 -0.000 0.000 1.159 155 R HN 0.581 nan 8.270 nan 0.000 0.450 156 Q N 0.231 120.055 119.800 0.041 0.000 2.580 156 Q HA 0.165 4.517 4.340 0.021 0.000 0.239 156 Q C -0.174 175.849 176.000 0.038 0.000 0.873 156 Q CA 0.136 55.970 55.803 0.052 0.000 0.951 156 Q CB 0.566 29.330 28.738 0.043 0.000 1.172 156 Q HN 0.453 nan 8.270 nan 0.000 0.616 157 N N 0.558 119.270 118.700 0.020 0.000 2.454 157 N HA 0.144 4.897 4.740 0.021 0.000 0.254 157 N C 0.635 176.144 175.510 -0.002 0.000 1.228 157 N CA 1.503 54.560 53.050 0.012 0.000 0.900 157 N CB 0.914 39.406 38.487 0.008 0.000 1.089 157 N HN 0.518 nan 8.380 nan 0.000 0.449 158 G N -0.303 108.495 108.800 -0.004 0.000 2.159 158 G HA2 -0.250 3.723 3.960 0.021 0.000 0.256 158 G HA3 -0.250 3.723 3.960 0.021 0.000 0.256 158 G C -0.114 174.763 174.900 -0.039 0.000 0.977 158 G CA 0.157 45.241 45.100 -0.027 0.000 0.652 158 G HN 0.460 nan 8.290 nan 0.000 0.531 159 V N 0.910 120.828 119.914 0.006 0.000 2.567 159 V HA 0.777 4.910 4.120 0.021 0.000 0.289 159 V C 0.586 176.725 176.094 0.074 0.000 1.049 159 V CA -0.422 61.908 62.300 0.051 0.000 0.969 159 V CB 1.855 33.755 31.823 0.130 0.000 0.995 159 V HN 0.323 nan 8.190 nan 0.000 0.471 160 L N 3.697 124.976 121.223 0.095 0.000 2.580 160 L HA 0.484 4.837 4.340 0.021 0.000 0.266 160 L C -1.577 175.362 176.870 0.115 0.000 0.955 160 L CA -0.457 54.440 54.840 0.095 0.000 0.886 160 L CB 2.299 44.395 42.059 0.061 0.000 1.263 160 L HN 0.617 nan 8.230 nan 0.000 0.406 161 D N 1.423 121.907 120.400 0.141 0.000 2.228 161 D HA 0.604 5.256 4.640 0.021 0.000 0.247 161 D C -0.649 175.758 176.300 0.179 0.000 0.995 161 D CA -0.198 53.880 54.000 0.129 0.000 0.903 161 D CB 2.396 43.284 40.800 0.147 0.000 1.205 161 D HN 0.228 nan 8.370 nan 0.000 0.459 162 S N 0.424 116.197 115.700 0.122 0.000 2.575 162 S HA 0.589 5.072 4.470 0.021 0.000 0.278 162 S C -1.808 172.902 174.600 0.184 0.000 1.139 162 S CA -0.768 57.562 58.200 0.216 0.000 0.954 162 S CB 0.391 63.688 63.200 0.162 0.000 1.054 162 S HN 0.336 nan 8.310 nan 0.000 0.483 163 W N 1.833 123.214 121.300 0.135 0.000 2.655 163 W HA 0.656 5.325 4.660 0.015 0.000 0.358 163 W C 0.560 177.164 176.519 0.141 0.000 1.100 163 W CA -0.543 56.897 57.345 0.158 0.000 1.195 163 W CB 1.017 30.562 29.460 0.142 0.000 1.403 163 W HN 0.700 nan 8.180 nan 0.000 0.589 164 T N -2.144 112.651 114.554 0.402 0.000 2.950 164 T HA 0.652 5.015 4.350 0.021 0.000 0.288 164 T C -0.223 174.672 174.700 0.324 0.000 1.035 164 T CA -0.842 61.423 62.100 0.274 0.000 1.028 164 T CB 1.841 70.819 68.868 0.183 0.000 1.109 164 T HN 0.363 nan 8.240 nan 0.000 0.514 165 E N 0.272 120.612 120.200 0.233 0.000 2.622 165 E HA 0.267 4.630 4.350 0.021 0.000 0.255 165 E C 0.101 176.813 176.600 0.185 0.000 1.313 165 E CA -0.723 55.828 56.400 0.252 0.000 1.011 165 E CB 0.310 30.106 29.700 0.160 0.000 1.173 165 E HN 0.605 nan 8.360 nan 0.000 0.601 166 Q N 0.956 120.824 119.800 0.114 0.000 2.304 166 Q HA -0.083 4.270 4.340 0.021 0.000 0.301 166 Q C -0.789 175.161 176.000 -0.084 0.000 1.063 166 Q CA 0.301 56.005 55.803 -0.165 0.000 0.947 166 Q CB 0.343 29.017 28.738 -0.107 0.000 1.201 166 Q HN 0.298 nan 8.270 nan 0.000 0.389 167 D N 0.936 121.243 120.400 -0.156 0.000 2.358 167 D HA -0.001 4.652 4.640 0.021 0.000 0.258 167 D C -0.261 175.996 176.300 -0.072 0.000 1.223 167 D CA 0.117 54.063 54.000 -0.090 0.000 0.886 167 D CB 0.617 41.347 40.800 -0.116 0.000 1.120 167 D HN 0.410 nan 8.370 nan 0.000 0.482 168 S N 3.654 119.339 115.700 -0.025 0.000 3.812 168 S HA 0.253 4.736 4.470 0.021 0.000 0.195 168 S C 0.609 175.177 174.600 -0.052 0.000 1.460 168 S CA -0.429 57.761 58.200 -0.017 0.000 1.052 168 S CB 0.276 63.506 63.200 0.050 0.000 1.385 168 S HN 0.379 nan 8.310 nan 0.000 0.490 169 K N 0.690 121.048 120.400 -0.070 0.000 2.614 169 K HA 0.076 4.409 4.320 0.021 0.000 0.183 169 K C -0.361 176.190 176.600 -0.081 0.000 1.792 169 K CA 1.048 57.292 56.287 -0.071 0.000 1.211 169 K CB 0.550 33.017 32.500 -0.055 0.000 1.735 169 K HN 0.638 nan 8.250 nan 0.000 0.587 170 D N -1.603 118.739 120.400 -0.096 0.000 2.480 170 D HA 0.138 4.791 4.640 0.021 0.000 0.276 170 D C -0.256 175.947 176.300 -0.162 0.000 1.294 170 D CA 0.041 53.973 54.000 -0.112 0.000 0.829 170 D CB 0.551 41.297 40.800 -0.090 0.000 1.242 170 D HN -0.140 nan 8.370 nan 0.000 0.513 171 S N -0.242 115.351 115.700 -0.180 0.000 3.749 171 S HA -0.145 4.338 4.470 0.021 0.000 0.348 171 S C 0.390 174.777 174.600 -0.355 0.000 1.045 171 S CA 1.006 59.050 58.200 -0.259 0.000 1.051 171 S CB -2.164 60.867 63.200 -0.282 0.000 0.898 171 S HN 0.871 nan 8.310 nan 0.000 0.472 172 T N -1.871 112.486 114.554 -0.330 0.000 2.841 172 T HA 0.839 5.202 4.350 0.021 0.000 0.276 172 T C -0.521 173.831 174.700 -0.581 0.000 1.003 172 T CA -0.702 61.203 62.100 -0.325 0.000 0.995 172 T CB 1.192 69.969 68.868 -0.152 0.000 1.260 172 T HN 0.137 nan 8.240 nan 0.000 0.581 173 Y N -1.003 119.115 120.300 -0.303 0.000 2.570 173 Y HA 0.722 5.288 4.550 0.026 0.000 0.345 173 Y C 0.211 175.787 175.900 -0.540 0.000 1.014 173 Y CA -0.913 56.961 58.100 -0.377 0.000 1.063 173 Y CB 2.709 40.920 38.460 -0.416 0.000 1.272 173 Y HN 0.777 nan 8.280 nan 0.000 0.477 174 S N 2.095 117.806 115.700 0.019 0.000 2.549 174 S HA 0.698 5.181 4.470 0.021 0.000 0.280 174 S C -1.424 173.295 174.600 0.199 0.000 1.109 174 S CA -0.738 57.551 58.200 0.147 0.000 0.905 174 S CB 1.502 64.765 63.200 0.105 0.000 1.081 174 S HN 0.418 nan 8.310 nan 0.000 0.477 175 M N 2.297 122.024 119.600 0.213 0.000 2.327 175 M HA 0.479 4.972 4.480 0.021 0.000 0.298 175 M C -0.805 175.531 176.300 0.061 0.000 1.065 175 M CA -0.530 54.729 55.300 -0.068 0.000 0.916 175 M CB 1.750 34.201 32.600 -0.249 0.000 1.630 175 M HN 0.597 nan 8.290 nan 0.000 0.442 176 S N 1.638 117.349 115.700 0.018 0.000 2.596 176 S HA 0.607 5.089 4.470 0.021 0.000 0.318 176 S C -0.917 173.680 174.600 -0.005 0.000 1.097 176 S CA -0.263 57.999 58.200 0.102 0.000 1.080 176 S CB 0.911 64.256 63.200 0.242 0.000 0.991 176 S HN 0.655 nan 8.310 nan 0.000 0.471 177 S N 3.367 119.057 115.700 -0.016 0.000 2.449 177 S HA 0.709 5.192 4.470 0.021 0.000 0.310 177 S C -0.906 173.888 174.600 0.324 0.000 1.096 177 S CA -0.377 57.907 58.200 0.139 0.000 1.095 177 S CB 0.945 64.171 63.200 0.043 0.000 1.007 177 S HN 0.741 nan 8.310 nan 0.000 0.474 178 T N 4.946 119.647 114.554 0.245 0.000 2.840 178 T HA 0.418 4.781 4.350 0.021 0.000 0.287 178 T C -1.161 173.444 174.700 -0.157 0.000 0.991 178 T CA -0.476 61.651 62.100 0.045 0.000 0.964 178 T CB 1.158 70.012 68.868 -0.022 0.000 0.954 178 T HN 0.461 nan 8.240 nan 0.000 0.438 179 L N 4.234 125.103 121.223 -0.590 0.000 2.280 179 L HA 0.695 5.047 4.340 0.021 0.000 0.287 179 L C 0.162 176.788 176.870 -0.406 0.000 1.023 179 L CA -0.101 54.355 54.840 -0.639 0.000 0.819 179 L CB 0.944 42.240 42.059 -1.272 0.000 1.212 179 L HN 0.741 nan 8.230 nan 0.000 0.420 180 T N 5.098 119.512 114.554 -0.234 0.000 2.797 180 T HA 0.748 5.111 4.350 0.021 0.000 0.279 180 T C -0.379 174.248 174.700 -0.121 0.000 0.991 180 T CA -0.531 61.466 62.100 -0.172 0.000 0.979 180 T CB 0.589 69.387 68.868 -0.117 0.000 0.943 180 T HN 0.578 nan 8.240 nan 0.000 0.444 181 L N 2.215 123.374 121.223 -0.106 0.000 2.257 181 L HA 0.600 4.953 4.340 0.021 0.000 0.257 181 L C 0.732 177.594 176.870 -0.012 0.000 1.033 181 L CA -1.385 53.435 54.840 -0.032 0.000 0.835 181 L CB 2.058 44.137 42.059 0.034 0.000 1.398 181 L HN 0.602 nan 8.230 nan 0.000 0.429 182 T N -0.675 113.897 114.554 0.031 0.000 2.788 182 T HA 0.071 4.434 4.350 0.021 0.000 0.287 182 T C 0.981 175.729 174.700 0.080 0.000 1.007 182 T CA -0.410 61.712 62.100 0.037 0.000 1.005 182 T CB 1.048 69.942 68.868 0.042 0.000 1.012 182 T HN 0.698 nan 8.240 nan 0.000 0.530 183 K N 0.780 121.225 120.400 0.075 0.000 2.217 183 K HA -0.087 4.246 4.320 0.021 0.000 0.202 183 K C 1.138 177.832 176.600 0.157 0.000 1.051 183 K CA 1.394 57.764 56.287 0.139 0.000 0.952 183 K CB -0.000 32.555 32.500 0.092 0.000 0.736 183 K HN 0.422 nan 8.250 nan 0.000 0.453 184 D N 1.851 122.310 120.400 0.098 0.000 2.078 184 D HA -0.168 4.485 4.640 0.021 0.000 0.193 184 D C 1.810 178.164 176.300 0.089 0.000 0.990 184 D CA 1.662 55.707 54.000 0.074 0.000 0.827 184 D CB -0.109 40.720 40.800 0.050 0.000 0.975 184 D HN 0.476 nan 8.370 nan 0.000 0.451 185 E N 0.108 120.373 120.200 0.109 0.000 2.038 185 E HA -0.217 4.146 4.350 0.021 0.000 0.195 185 E C 2.166 178.887 176.600 0.202 0.000 1.000 185 E CA 0.796 57.279 56.400 0.138 0.000 0.803 185 E CB -0.383 29.391 29.700 0.124 0.000 0.750 185 E HN 0.283 nan 8.360 nan 0.000 0.448 186 Y N 2.253 122.611 120.300 0.096 0.000 2.102 186 Y HA -0.273 4.289 4.550 0.020 0.000 0.280 186 Y C 1.797 177.805 175.900 0.180 0.000 1.178 186 Y CA 1.944 60.120 58.100 0.127 0.000 1.146 186 Y CB -0.126 38.342 38.460 0.015 0.000 0.968 186 Y HN 0.020 nan 8.280 nan 0.000 0.504 187 E N -0.496 119.661 120.200 -0.072 0.000 2.347 187 E HA -0.139 4.224 4.350 0.021 0.000 0.196 187 E C 2.147 178.692 176.600 -0.092 0.000 1.008 187 E CA 0.452 56.767 56.400 -0.141 0.000 0.852 187 E CB -0.106 29.578 29.700 -0.028 0.000 0.783 187 E HN 0.509 nan 8.360 nan 0.000 0.505 188 R N -0.078 120.394 120.500 -0.046 0.000 2.148 188 R HA 0.003 4.356 4.340 0.021 0.000 0.227 188 R C 0.926 177.054 176.300 -0.287 0.000 1.103 188 R CA 0.786 56.799 56.100 -0.145 0.000 0.983 188 R CB 0.134 30.353 30.300 -0.135 0.000 0.874 188 R HN 0.189 nan 8.270 nan 0.000 0.451 189 H N -1.492 117.530 119.070 -0.080 0.000 2.737 189 H HA 0.287 4.857 4.556 0.023 0.000 0.358 189 H C 0.256 175.488 175.328 -0.159 0.000 1.187 189 H CA -0.776 55.190 56.048 -0.138 0.000 1.221 189 H CB 1.742 31.387 29.762 -0.196 0.000 1.799 189 H HN -0.028 nan 8.280 nan 0.000 0.568 190 N N 0.000 118.651 118.700 -0.082 0.000 2.646 190 N HA -0.025 4.728 4.740 0.021 0.000 0.214 190 N C 0.038 175.454 175.510 -0.158 0.000 1.042 190 N CA 0.344 53.351 53.050 -0.072 0.000 0.925 190 N CB 0.343 38.802 38.487 -0.047 0.000 1.383 190 N HN 0.411 nan 8.380 nan 0.000 0.439 191 S N 0.498 116.020 115.700 -0.296 0.000 2.480 191 S HA 0.513 4.996 4.470 0.021 0.000 0.286 191 S C -0.993 173.236 174.600 -0.620 0.000 1.180 191 S CA -0.569 57.435 58.200 -0.326 0.000 1.075 191 S CB 0.745 63.831 63.200 -0.190 0.000 0.996 191 S HN 0.137 nan 8.310 nan 0.000 0.487 192 Y N 1.174 121.214 120.300 -0.433 0.000 2.332 192 Y HA 0.464 5.026 4.550 0.019 0.000 0.326 192 Y C 0.438 176.239 175.900 -0.164 0.000 0.978 192 Y CA -0.626 57.284 58.100 -0.316 0.000 1.205 192 Y CB 1.856 40.009 38.460 -0.511 0.000 1.131 192 Y HN 0.810 nan 8.280 nan 0.000 0.462 193 T N -0.664 113.961 114.554 0.118 0.000 2.887 193 T HA 0.496 4.858 4.350 0.021 0.000 0.288 193 T C -0.880 173.747 174.700 -0.122 0.000 1.021 193 T CA -0.857 61.258 62.100 0.025 0.000 1.000 193 T CB 1.567 70.412 68.868 -0.039 0.000 1.034 193 T HN 0.696 nan 8.240 nan 0.000 0.467 194 c N 2.825 121.231 118.600 -0.322 0.000 2.301 194 c HA 0.670 5.253 4.570 0.021 0.000 0.323 194 c C -0.316 173.528 174.090 -0.410 0.000 1.265 194 c CA -0.397 55.496 56.329 -0.727 0.000 1.503 194 c CB -0.484 41.475 42.510 -0.918 0.000 2.195 194 c HN 1.080 nan 8.230 nan 0.000 0.477 195 E N 4.164 124.152 120.200 -0.354 0.000 2.185 195 E HA 0.654 5.017 4.350 0.021 0.000 0.261 195 E C -0.771 175.716 176.600 -0.190 0.000 0.879 195 E CA -0.239 56.036 56.400 -0.209 0.000 0.756 195 E CB 1.677 31.294 29.700 -0.137 0.000 1.152 195 E HN 0.935 nan 8.360 nan 0.000 0.416 196 A N 3.531 126.248 122.820 -0.172 0.000 2.318 196 A HA 0.591 4.923 4.320 0.021 0.000 0.324 196 A C -0.344 177.183 177.584 -0.095 0.000 1.170 196 A CA -0.570 51.371 52.037 -0.160 0.000 0.810 196 A CB 1.318 20.184 19.000 -0.222 0.000 1.198 196 A HN 0.579 nan 8.150 nan 0.000 0.484 197 T N 1.014 115.533 114.554 -0.058 0.000 2.925 197 T HA 0.718 5.081 4.350 0.021 0.000 0.285 197 T C -0.495 174.242 174.700 0.061 0.000 1.021 197 T CA -0.268 61.829 62.100 -0.005 0.000 1.042 197 T CB 1.121 69.987 68.868 -0.004 0.000 1.037 197 T HN 0.939 nan 8.240 nan 0.000 0.481 198 H N -0.697 118.343 119.070 -0.049 0.000 3.043 198 H HA 0.269 4.837 4.556 0.020 0.000 0.317 198 H C 0.662 175.991 175.328 0.002 0.000 1.321 198 H CA -0.788 55.244 56.048 -0.026 0.000 1.243 198 H CB 1.086 30.811 29.762 -0.061 0.000 1.924 198 H HN 0.448 nan 8.280 nan 0.000 0.527 199 K N 0.633 120.818 120.400 -0.358 0.000 2.163 199 K HA -0.216 4.117 4.320 0.021 0.000 0.210 199 K C 1.570 178.188 176.600 0.030 0.000 1.048 199 K CA 2.331 58.510 56.287 -0.181 0.000 0.928 199 K CB -0.521 31.809 32.500 -0.284 0.000 0.716 199 K HN 0.783 nan 8.250 nan 0.000 0.459 200 T N -1.393 113.315 114.554 0.257 0.000 2.881 200 T HA -0.094 4.269 4.350 0.021 0.000 0.270 200 T C 1.182 175.955 174.700 0.123 0.000 1.068 200 T CA 1.030 63.263 62.100 0.222 0.000 1.131 200 T CB -0.008 69.033 68.868 0.287 0.000 0.871 200 T HN 0.173 nan 8.240 nan 0.000 0.479 201 S N 0.175 115.937 115.700 0.104 0.000 2.540 201 S HA 0.462 4.945 4.470 0.021 0.000 0.275 201 S C 1.039 175.661 174.600 0.037 0.000 1.123 201 S CA -0.053 58.180 58.200 0.055 0.000 0.907 201 S CB 1.805 65.029 63.200 0.041 0.000 1.081 201 S HN 0.349 nan 8.310 nan 0.000 0.476 202 T N 1.308 115.876 114.554 0.022 0.000 2.821 202 T HA 0.056 4.419 4.350 0.021 0.000 0.267 202 T C 0.954 175.658 174.700 0.007 0.000 1.046 202 T CA 1.114 63.221 62.100 0.012 0.000 1.139 202 T CB -0.810 68.063 68.868 0.008 0.000 0.871 202 T HN 0.816 nan 8.240 nan 0.000 0.454 203 S N 2.845 118.549 115.700 0.005 0.000 2.562 203 S HA 0.543 5.025 4.470 0.021 0.000 0.275 203 S C -2.771 171.825 174.600 -0.006 0.000 1.281 203 S CA -1.669 56.529 58.200 -0.003 0.000 1.045 203 S CB 0.828 64.025 63.200 -0.005 0.000 0.962 203 S HN 0.167 nan 8.310 nan 0.000 0.503 204 P HA 0.271 nan 4.420 nan 0.000 0.270 204 P C -0.722 176.554 177.300 -0.040 0.000 1.223 204 P CA -0.366 62.716 63.100 -0.030 0.000 0.785 204 P CB 0.302 31.978 31.700 -0.039 0.000 0.923 205 I N 1.175 121.709 120.570 -0.060 0.000 2.312 205 I HA 0.240 4.423 4.170 0.021 0.000 0.290 205 I C -0.334 175.729 176.117 -0.091 0.000 1.008 205 I CA -0.812 60.446 61.300 -0.070 0.000 1.226 205 I CB 1.201 39.153 38.000 -0.081 0.000 1.371 205 I HN -0.054 nan 8.210 nan 0.000 0.468 206 V N 7.058 126.927 119.914 -0.074 0.000 2.459 206 V HA 0.474 4.607 4.120 0.021 0.000 0.295 206 V C -0.002 176.050 176.094 -0.068 0.000 1.029 206 V CA -0.725 61.527 62.300 -0.080 0.000 0.874 206 V CB 1.813 33.601 31.823 -0.058 0.000 0.985 206 V HN 0.560 nan 8.190 nan 0.000 0.438 207 K N 3.163 123.515 120.400 -0.080 0.000 2.507 207 K HA 0.687 5.020 4.320 0.021 0.000 0.252 207 K C -0.692 175.903 176.600 -0.009 0.000 0.943 207 K CA -0.240 56.019 56.287 -0.047 0.000 0.808 207 K CB 2.339 34.798 32.500 -0.068 0.000 1.142 207 K HN 0.895 nan 8.250 nan 0.000 0.426 208 S N 1.467 117.192 115.700 0.042 0.000 2.806 208 S HA 0.865 5.348 4.470 0.021 0.000 0.306 208 S C -0.774 173.955 174.600 0.215 0.000 1.167 208 S CA -0.907 57.337 58.200 0.074 0.000 0.847 208 S CB 1.381 64.579 63.200 -0.004 0.000 1.216 208 S HN 0.504 nan 8.310 nan 0.000 0.532 209 F N -1.326 118.689 119.950 0.108 0.000 2.703 209 F HA 0.631 5.170 4.527 0.021 0.000 0.308 209 F C -1.782 174.107 175.800 0.147 0.000 1.126 209 F CA -1.094 56.967 58.000 0.102 0.000 0.959 209 F CB 0.427 39.483 39.000 0.094 0.000 1.297 209 F HN 0.603 nan 8.300 nan 0.000 0.441 210 N N 1.894 120.774 118.700 0.298 0.000 2.498 210 N HA 0.392 5.145 4.740 0.021 0.000 0.287 210 N C 0.519 176.266 175.510 0.395 0.000 1.097 210 N CA -0.993 52.173 53.050 0.193 0.000 0.973 210 N CB 1.835 40.394 38.487 0.119 0.000 1.153 210 N HN 0.706 nan 8.380 nan 0.000 0.472 211 R N 1.153 121.836 120.500 0.306 0.000 2.189 211 R HA -0.003 4.350 4.340 0.021 0.000 0.223 211 R C -0.140 176.295 176.300 0.226 0.000 1.092 211 R CA 1.003 57.324 56.100 0.367 0.000 0.989 211 R CB 0.072 30.492 30.300 0.201 0.000 0.876 211 R HN 0.635 nan 8.270 nan 0.000 0.457 212 N N 0.363 119.153 118.700 0.149 0.000 2.389 212 N HA 0.056 4.809 4.740 0.021 0.000 0.260 212 N C -0.562 175.004 175.510 0.094 0.000 1.191 212 N CA 0.022 53.132 53.050 0.101 0.000 0.885 212 N CB 1.310 39.834 38.487 0.061 0.000 1.162 212 N HN 0.054 nan 8.380 nan 0.000 0.512 213 E N -1.218 119.058 120.200 0.127 0.000 4.520 213 E HA -0.180 4.183 4.350 0.021 0.000 0.303 213 E C -0.418 176.239 176.600 0.095 0.000 0.697 213 E CA 1.394 57.858 56.400 0.107 0.000 1.710 213 E CB -1.093 28.648 29.700 0.069 0.000 1.812 213 E HN 0.535 nan 8.360 nan 0.000 0.436 214 C N 0.000 119.347 119.300 0.078 0.000 2.653 214 C HA 0.000 4.473 4.460 0.021 0.000 0.325 214 C CA 0.000 59.051 59.018 0.056 0.000 1.963 214 C CB 0.000 27.764 27.740 0.040 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568