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 1vkh_1_B DATA FIRST_RESID 10 DATA SEQUENCE PDITLFNKTL TFQEISQNTR EAVIYIHGGA WNDPENTPND FNQLANTIKS DATA SEQUENCE XDTESTVCQY SIEYRLSPEI TNPRNLYDAV SNITRLVKEK GLTNINXVGH DATA SEQUENCE SVGATFIWQI LAALKDPQEK XSEAQLQXLG LLQIVKRVFL LDGIYSLKEL DATA SEQUENCE LIEYPEYDCF TRLAFPDGIQ XYEEEPSRVX PYVKKALSRF SIDXHLVHSY DATA SEQUENCE SDELLTLRQT NCLISCLQDY QLSFKLYLDD LGLHNDVYKN GKVAKYIFDN DATA SEQUENCE IC 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.321 177.300 0.034 0.000 1.155 10 P CA 0.000 63.115 63.100 0.025 0.000 0.800 10 P CB 0.000 31.715 31.700 0.024 0.000 0.726 11 D N 0.302 120.731 120.400 0.048 0.000 2.631 11 D HA 0.235 4.874 4.640 -0.002 0.000 0.227 11 D C 1.151 177.492 176.300 0.069 0.000 1.146 11 D CA -0.316 53.726 54.000 0.070 0.000 1.009 11 D CB -0.486 40.369 40.800 0.092 0.000 1.057 11 D HN 0.333 nan 8.370 nan 0.000 0.509 12 I N 0.522 121.127 120.570 0.058 0.000 2.163 12 I HA -0.269 3.900 4.170 -0.002 0.000 0.243 12 I C 2.207 178.370 176.117 0.077 0.000 1.085 12 I CA 1.555 62.889 61.300 0.057 0.000 1.347 12 I CB -0.277 37.749 38.000 0.044 0.000 1.044 12 I HN 0.401 nan 8.210 nan 0.000 0.408 13 T N -1.500 113.109 114.554 0.093 0.000 3.129 13 T HA 0.199 4.548 4.350 -0.002 0.000 0.251 13 T C 0.969 175.758 174.700 0.148 0.000 1.117 13 T CA -0.185 61.988 62.100 0.121 0.000 1.034 13 T CB -0.242 68.696 68.868 0.118 0.000 0.968 13 T HN 0.345 nan 8.240 nan 0.000 0.526 14 L N -0.798 120.504 121.223 0.132 0.000 3.898 14 L HA -0.192 4.147 4.340 -0.002 0.000 0.407 14 L C 1.071 178.021 176.870 0.133 0.000 1.207 14 L CA 0.157 55.066 54.840 0.113 0.000 0.931 14 L CB -2.860 39.252 42.059 0.087 0.000 2.014 14 L HN 0.274 nan 8.230 nan 0.000 0.858 15 F N 1.807 121.780 119.950 0.038 0.000 2.154 15 F HA -0.195 4.331 4.527 -0.001 0.000 0.301 15 F C 2.074 177.885 175.800 0.018 0.000 1.087 15 F CA 2.532 60.547 58.000 0.026 0.000 1.274 15 F CB -0.024 38.983 39.000 0.011 0.000 1.009 15 F HN 0.316 nan 8.300 nan 0.000 0.485 16 N N 0.340 119.046 118.700 0.010 0.000 2.573 16 N HA -0.110 4.629 4.740 -0.002 0.000 0.187 16 N C 1.259 176.694 175.510 -0.124 0.000 1.107 16 N CA 0.661 53.664 53.050 -0.080 0.000 0.918 16 N CB -0.294 38.212 38.487 0.032 0.000 0.966 16 N HN 0.311 nan 8.380 nan 0.000 0.448 17 K N 0.252 120.587 120.400 -0.108 0.000 2.404 17 K HA 0.123 4.442 4.320 -0.002 0.000 0.194 17 K C 0.094 176.619 176.600 -0.125 0.000 1.023 17 K CA 0.072 56.307 56.287 -0.086 0.000 1.094 17 K CB -0.126 32.352 32.500 -0.036 0.000 0.841 17 K HN 0.045 nan 8.250 nan 0.000 0.523 18 T N 2.723 117.137 114.554 -0.234 0.000 2.871 18 T HA 0.078 4.427 4.350 -0.002 0.000 0.296 18 T C 0.559 175.136 174.700 -0.206 0.000 0.998 18 T CA 0.315 62.266 62.100 -0.248 0.000 1.162 18 T CB 0.381 68.951 68.868 -0.496 0.000 0.947 18 T HN 0.012 nan 8.240 nan 0.000 0.536 19 L N 3.092 124.189 121.223 -0.210 0.000 2.334 19 L HA 0.425 4.764 4.340 -0.002 0.000 0.275 19 L C 0.709 177.362 176.870 -0.360 0.000 1.036 19 L CA -0.813 53.842 54.840 -0.307 0.000 0.807 19 L CB 1.293 43.083 42.059 -0.449 0.000 1.231 19 L HN 0.521 nan 8.230 nan 0.000 0.438 20 T N 1.933 116.331 114.554 -0.260 0.000 2.749 20 T HA 0.334 4.683 4.350 -0.002 0.000 0.287 20 T C 0.462 175.009 174.700 -0.256 0.000 0.970 20 T CA -0.211 61.748 62.100 -0.235 0.000 0.980 20 T CB 0.712 69.559 68.868 -0.035 0.000 0.924 20 T HN 0.268 nan 8.240 nan 0.000 0.456 21 F N 1.401 121.274 119.950 -0.129 0.000 2.582 21 F HA 0.309 4.835 4.527 -0.002 0.000 0.290 21 F C 1.340 177.073 175.800 -0.113 0.000 1.115 21 F CA -0.237 57.710 58.000 -0.088 0.000 1.445 21 F CB 0.361 39.335 39.000 -0.042 0.000 1.126 21 F HN 0.410 nan 8.300 nan 0.000 0.574 22 Q N 0.611 120.381 119.800 -0.050 0.000 2.444 22 Q HA 0.200 4.539 4.340 -0.002 0.000 0.239 22 Q C -1.154 174.745 176.000 -0.169 0.000 0.853 22 Q CA -0.368 55.397 55.803 -0.062 0.000 0.856 22 Q CB 1.412 30.139 28.738 -0.017 0.000 1.413 22 Q HN -0.005 nan 8.270 nan 0.000 0.437 23 E N 2.653 122.805 120.200 -0.081 0.000 2.371 23 E HA 0.301 4.650 4.350 -0.002 0.000 0.257 23 E C -0.431 176.180 176.600 0.018 0.000 1.134 23 E CA -0.257 56.125 56.400 -0.030 0.000 0.919 23 E CB 0.728 30.447 29.700 0.032 0.000 1.025 23 E HN 0.611 nan 8.360 nan 0.000 0.438 24 I N 1.608 122.230 120.570 0.087 0.000 2.872 24 I HA -0.022 4.147 4.170 -0.002 0.000 0.291 24 I C 0.788 176.938 176.117 0.054 0.000 1.216 24 I CA 0.831 62.181 61.300 0.082 0.000 1.424 24 I CB 0.491 38.556 38.000 0.108 0.000 1.351 24 I HN 0.256 nan 8.210 nan 0.000 0.592 25 S N 2.339 118.067 115.700 0.046 0.000 2.697 25 S HA 0.301 4.770 4.470 -0.002 0.000 0.289 25 S C 0.350 174.971 174.600 0.035 0.000 1.149 25 S CA -0.622 57.599 58.200 0.035 0.000 0.850 25 S CB 1.770 64.989 63.200 0.031 0.000 1.151 25 S HN 0.573 nan 8.310 nan 0.000 0.491 26 Q N 1.407 121.225 119.800 0.029 0.000 2.112 26 Q HA -0.046 4.292 4.340 -0.002 0.000 0.206 26 Q C 1.129 177.145 176.000 0.027 0.000 0.987 26 Q CA 2.118 57.936 55.803 0.026 0.000 0.858 26 Q CB -0.203 28.548 28.738 0.022 0.000 0.905 26 Q HN 0.535 nan 8.270 nan 0.000 0.420 27 N N -0.780 117.938 118.700 0.029 0.000 2.398 27 N HA 0.005 4.744 4.740 -0.002 0.000 0.188 27 N C -0.388 175.142 175.510 0.034 0.000 1.122 27 N CA 0.245 53.313 53.050 0.030 0.000 0.866 27 N CB 0.195 38.700 38.487 0.030 0.000 0.970 27 N HN 0.092 nan 8.380 nan 0.000 0.462 28 T N 1.041 115.618 114.554 0.039 0.000 2.853 28 T HA 0.166 4.515 4.350 -0.002 0.000 0.298 28 T C 1.301 176.026 174.700 0.042 0.000 0.978 28 T CA 0.191 62.318 62.100 0.045 0.000 1.152 28 T CB 1.224 70.126 68.868 0.056 0.000 0.914 28 T HN 0.180 nan 8.240 nan 0.000 0.539 29 R N 0.949 121.473 120.500 0.040 0.000 2.412 29 R HA 0.182 4.521 4.340 -0.002 0.000 0.212 29 R C 0.270 176.592 176.300 0.036 0.000 0.878 29 R CA 0.028 56.148 56.100 0.033 0.000 1.022 29 R CB 0.777 31.091 30.300 0.024 0.000 1.265 29 R HN 0.511 nan 8.270 nan 0.000 0.620 30 E N 0.321 120.546 120.200 0.041 0.000 2.317 30 E HA 0.560 4.908 4.350 -0.002 0.000 0.270 30 E C -1.388 175.248 176.600 0.060 0.000 0.885 30 E CA -0.715 55.711 56.400 0.043 0.000 0.760 30 E CB 2.387 32.105 29.700 0.030 0.000 1.227 30 E HN 0.095 nan 8.360 nan 0.000 0.434 31 A N 1.498 124.359 122.820 0.068 0.000 2.342 31 A HA 0.627 4.946 4.320 -0.002 0.000 0.323 31 A C -0.661 176.951 177.584 0.047 0.000 1.125 31 A CA -0.653 51.444 52.037 0.101 0.000 0.785 31 A CB 1.061 20.148 19.000 0.145 0.000 1.221 31 A HN 0.264 nan 8.150 nan 0.000 0.463 32 V N 3.361 123.281 119.914 0.010 0.000 2.417 32 V HA 0.454 4.573 4.120 -0.002 0.000 0.291 32 V C -0.403 175.586 176.094 -0.174 0.000 1.024 32 V CA -0.148 62.060 62.300 -0.152 0.000 0.861 32 V CB 1.154 32.812 31.823 -0.276 0.000 0.985 32 V HN 0.723 nan 8.190 nan 0.000 0.436 33 I N 5.038 125.474 120.570 -0.223 0.000 2.418 33 I HA 0.459 4.628 4.170 -0.002 0.000 0.287 33 I C -1.088 174.866 176.117 -0.271 0.000 1.008 33 I CA -0.561 60.666 61.300 -0.123 0.000 1.104 33 I CB 1.619 39.629 38.000 0.017 0.000 1.264 33 I HN 0.491 nan 8.210 nan 0.000 0.438 34 Y N 6.318 126.584 120.300 -0.055 0.000 2.334 34 Y HA 0.598 5.147 4.550 -0.002 0.000 0.328 34 Y C 0.131 175.991 175.900 -0.066 0.000 1.130 34 Y CA -0.673 57.264 58.100 -0.272 0.000 1.163 34 Y CB 1.291 39.423 38.460 -0.546 0.000 1.207 34 Y HN 0.305 nan 8.280 nan 0.000 0.471 35 I N 3.565 124.207 120.570 0.120 0.000 2.439 35 I HA 0.203 4.371 4.170 -0.002 0.000 0.283 35 I C -0.540 175.774 176.117 0.327 0.000 1.023 35 I CA -1.017 60.412 61.300 0.215 0.000 1.100 35 I CB 1.022 39.109 38.000 0.145 0.000 1.238 35 I HN 0.720 nan 8.210 nan 0.000 0.445 36 H N 4.131 123.449 119.070 0.413 0.000 2.757 36 H HA 0.612 5.167 4.556 -0.002 0.000 0.370 36 H C 0.421 175.842 175.328 0.155 0.000 1.172 36 H CA -0.126 56.069 56.048 0.244 0.000 1.426 36 H CB 0.667 30.444 29.762 0.026 0.000 1.438 36 H HN 0.594 nan 8.280 nan 0.000 0.612 37 G N -1.057 107.876 108.800 0.221 0.000 2.945 37 G HA2 0.473 4.431 3.960 -0.002 0.000 0.156 37 G HA3 0.473 4.431 3.960 -0.002 0.000 0.156 37 G C 0.462 175.447 174.900 0.141 0.000 1.375 37 G CA -0.965 44.179 45.100 0.073 0.000 1.039 37 G HN 1.548 nan 8.290 nan 0.000 0.586 38 G N -2.551 106.245 108.800 -0.008 0.000 2.155 38 G HA2 0.352 4.311 3.960 -0.002 0.000 0.130 38 G HA3 0.352 4.311 3.960 -0.002 0.000 0.130 38 G C 0.739 175.517 174.900 -0.204 0.000 1.027 38 G CA 0.945 46.014 45.100 -0.052 0.000 0.705 38 G HN 2.276 nan 8.290 nan 0.000 0.496 39 A N -1.134 121.436 122.820 -0.417 0.000 2.832 39 A HA -0.120 4.199 4.320 -0.002 0.000 0.280 39 A C 1.609 179.183 177.584 -0.016 0.000 1.464 39 A CA 1.905 53.588 52.037 -0.590 0.000 0.804 39 A CB -2.380 15.877 19.000 -1.239 0.000 1.020 39 A HN 2.012 nan 8.150 nan 0.000 0.563 40 W N -3.489 117.815 121.300 0.007 0.000 1.281 40 W HA -0.394 4.265 4.660 -0.002 0.000 0.233 40 W C 1.039 177.642 176.519 0.140 0.000 0.961 40 W CA 1.855 59.285 57.345 0.141 0.000 0.387 40 W CB -2.122 27.425 29.460 0.146 0.000 1.962 40 W HN 1.394 nan 8.180 nan 0.000 1.278 41 N N -0.869 117.971 118.700 0.234 0.000 2.166 41 N HA 0.042 4.781 4.740 -0.002 0.000 0.222 41 N C -0.101 175.456 175.510 0.078 0.000 1.282 41 N CA 0.129 53.281 53.050 0.169 0.000 0.890 41 N CB 0.016 38.609 38.487 0.176 0.000 1.114 41 N HN -0.170 nan 8.380 nan 0.000 0.494 42 D N 2.165 122.581 120.400 0.027 0.000 2.338 42 D HA 0.136 4.774 4.640 -0.002 0.000 0.255 42 D C -1.424 174.858 176.300 -0.030 0.000 1.237 42 D CA -1.999 51.992 54.000 -0.014 0.000 0.883 42 D CB 1.472 42.243 40.800 -0.049 0.000 1.087 42 D HN 0.206 nan 8.370 nan 0.000 0.485 43 P HA -0.045 nan 4.420 nan 0.000 0.233 43 P C 0.591 177.829 177.300 -0.103 0.000 1.167 43 P CA 0.595 63.659 63.100 -0.061 0.000 0.770 43 P CB 0.476 32.155 31.700 -0.035 0.000 0.837 44 E N -0.136 120.010 120.200 -0.091 0.000 2.358 44 E HA -0.023 4.326 4.350 -0.002 0.000 0.195 44 E C 0.053 176.561 176.600 -0.153 0.000 1.010 44 E CA 0.165 56.504 56.400 -0.102 0.000 0.856 44 E CB -0.344 29.317 29.700 -0.066 0.000 0.795 44 E HN 0.455 nan 8.360 nan 0.000 0.504 45 N N 1.474 120.056 118.700 -0.196 0.000 2.444 45 N HA 0.089 4.828 4.740 -0.002 0.000 0.271 45 N C -0.325 174.751 175.510 -0.724 0.000 1.069 45 N CA 0.085 52.927 53.050 -0.346 0.000 0.965 45 N CB 1.298 39.666 38.487 -0.199 0.000 1.092 45 N HN 0.008 nan 8.380 nan 0.000 0.476 46 T N -1.183 112.939 114.554 -0.719 0.000 2.804 46 T HA 0.459 4.808 4.350 -0.002 0.000 0.290 46 T C -2.253 172.192 174.700 -0.424 0.000 1.099 46 T CA -1.950 59.717 62.100 -0.722 0.000 1.011 46 T CB 1.646 70.324 68.868 -0.317 0.000 1.291 46 T HN 0.021 nan 8.240 nan 0.000 0.523 47 P HA -0.025 nan 4.420 nan 0.000 0.219 47 P C 1.206 178.624 177.300 0.195 0.000 1.146 47 P CA 1.061 64.254 63.100 0.155 0.000 0.808 47 P CB -0.197 31.564 31.700 0.101 0.000 0.779 48 N N -0.468 118.282 118.700 0.085 0.000 2.519 48 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 48 N C 1.133 176.638 175.510 -0.008 0.000 1.062 48 N CA 0.798 53.918 53.050 0.117 0.000 0.910 48 N CB -0.622 37.883 38.487 0.030 0.000 0.958 48 N HN -0.082 nan 8.380 nan 0.000 0.445 49 D N -0.468 119.851 120.400 -0.135 0.000 2.158 49 D HA -0.173 4.466 4.640 -0.002 0.000 0.197 49 D C 0.537 176.572 176.300 -0.441 0.000 0.995 49 D CA 1.131 54.891 54.000 -0.400 0.000 0.846 49 D CB -0.214 40.048 40.800 -0.896 0.000 0.941 49 D HN 0.404 nan 8.370 nan 0.000 0.456 50 F N -0.143 119.670 119.950 -0.228 0.000 2.660 50 F HA 0.160 4.686 4.527 -0.002 0.000 0.302 50 F C 1.695 177.045 175.800 -0.750 0.000 1.103 50 F CA -0.343 57.394 58.000 -0.438 0.000 1.340 50 F CB -0.227 38.368 39.000 -0.675 0.000 1.048 50 F HN -0.173 nan 8.300 nan 0.000 0.551 51 N N 0.899 119.279 118.700 -0.533 0.000 2.058 51 N HA -0.254 4.484 4.740 -0.002 0.000 0.191 51 N C 2.049 177.212 175.510 -0.578 0.000 1.037 51 N CA 1.694 54.232 53.050 -0.854 0.000 0.848 51 N CB -0.100 38.185 38.487 -0.336 0.000 1.021 51 N HN 0.225 nan 8.380 nan 0.000 0.422 52 Q N 0.555 120.154 119.800 -0.335 0.000 2.030 52 Q HA -0.109 4.229 4.340 -0.002 0.000 0.204 52 Q C 2.171 178.039 176.000 -0.219 0.000 0.986 52 Q CA 1.709 57.372 55.803 -0.232 0.000 0.843 52 Q CB -0.856 27.780 28.738 -0.170 0.000 0.904 52 Q HN 0.570 nan 8.270 nan 0.000 0.420 53 L N -0.151 120.950 121.223 -0.202 0.000 2.012 53 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 53 L C 2.215 179.001 176.870 -0.141 0.000 1.073 53 L CA 2.088 56.859 54.840 -0.114 0.000 0.748 53 L CB -0.703 41.359 42.059 0.005 0.000 0.891 53 L HN 0.357 nan 8.230 nan 0.000 0.431 54 A N 0.176 122.813 122.820 -0.304 0.000 1.933 54 A HA -0.284 4.035 4.320 -0.002 0.000 0.218 54 A C 1.987 179.472 177.584 -0.166 0.000 1.175 54 A CA 1.930 53.837 52.037 -0.216 0.000 0.628 54 A CB -1.182 17.536 19.000 -0.470 0.000 0.814 54 A HN 0.801 nan 8.150 nan 0.000 0.444 55 N N -1.313 117.238 118.700 -0.249 0.000 2.309 55 N HA -0.114 4.625 4.740 -0.002 0.000 0.182 55 N C 1.403 176.838 175.510 -0.124 0.000 1.018 55 N CA 1.890 54.844 53.050 -0.160 0.000 0.876 55 N CB -0.461 37.925 38.487 -0.169 0.000 0.972 55 N HN 0.247 nan 8.380 nan 0.000 0.434 56 T N 0.627 115.105 114.554 -0.127 0.000 2.737 56 T HA 0.028 4.376 4.350 -0.002 0.000 0.265 56 T C 1.798 176.412 174.700 -0.144 0.000 1.038 56 T CA 1.116 63.146 62.100 -0.116 0.000 1.144 56 T CB -0.230 68.582 68.868 -0.093 0.000 0.866 56 T HN 0.222 nan 8.240 nan 0.000 0.434 57 I N 1.006 121.511 120.570 -0.108 0.000 2.208 57 I HA -0.204 3.964 4.170 -0.002 0.000 0.245 57 I C 2.599 178.620 176.117 -0.159 0.000 1.097 57 I CA 1.330 62.557 61.300 -0.121 0.000 1.363 57 I CB -0.323 37.703 38.000 0.045 0.000 1.051 57 I HN 0.217 nan 8.210 nan 0.000 0.413 58 K N 0.753 121.102 120.400 -0.086 0.000 2.063 58 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 58 K C 1.275 177.808 176.600 -0.113 0.000 1.048 58 K CA 1.046 57.293 56.287 -0.067 0.000 0.928 58 K CB 0.034 32.511 32.500 -0.038 0.000 0.713 58 K HN 0.168 nan 8.250 nan 0.000 0.442 62 T N -1.772 112.783 114.554 0.001 0.000 2.849 62 T HA -0.142 4.206 4.350 -0.002 0.000 0.270 62 T C 1.071 175.786 174.700 0.026 0.000 1.066 62 T CA 0.990 63.092 62.100 0.003 0.000 1.130 62 T CB 0.098 68.969 68.868 0.006 0.000 0.864 62 T HN 0.145 nan 8.240 nan 0.000 0.481 63 E N 1.010 121.242 120.200 0.054 0.000 2.476 63 E HA 0.222 4.570 4.350 -0.002 0.000 0.196 63 E C 0.325 176.953 176.600 0.047 0.000 1.029 63 E CA 0.058 56.486 56.400 0.048 0.000 0.896 63 E CB 0.189 29.922 29.700 0.055 0.000 1.012 63 E HN 0.583 nan 8.360 nan 0.000 0.475 64 S N 0.629 116.358 115.700 0.050 0.000 3.524 64 S HA -0.166 4.303 4.470 -0.002 0.000 0.377 64 S C 1.161 175.793 174.600 0.054 0.000 0.949 64 S CA 1.011 59.239 58.200 0.046 0.000 1.264 64 S CB -2.073 61.146 63.200 0.031 0.000 0.918 64 S HN 0.530 nan 8.310 nan 0.000 0.517 65 T N -3.581 111.016 114.554 0.073 0.000 3.100 65 T HA 0.383 4.732 4.350 -0.002 0.000 0.253 65 T C 0.528 175.265 174.700 0.062 0.000 1.118 65 T CA 0.295 62.432 62.100 0.062 0.000 1.058 65 T CB 0.151 69.054 68.868 0.057 0.000 0.953 65 T HN 0.349 nan 8.240 nan 0.000 0.515 66 V N 2.250 122.207 119.914 0.073 0.000 2.555 66 V HA 0.584 4.703 4.120 -0.002 0.000 0.302 66 V C 0.413 176.532 176.094 0.041 0.000 1.038 66 V CA -1.485 60.855 62.300 0.066 0.000 0.887 66 V CB 1.342 33.225 31.823 0.100 0.000 0.991 66 V HN 0.732 nan 8.190 nan 0.000 0.434 67 C N 3.321 122.640 119.300 0.032 0.000 2.529 67 C HA 0.927 5.386 4.460 -0.002 0.000 0.329 67 C C -0.666 174.251 174.990 -0.121 0.000 1.194 67 C CA -0.678 58.310 59.018 -0.050 0.000 1.779 67 C CB 1.085 28.834 27.740 0.014 0.000 2.322 67 C HN 0.915 nan 8.230 nan 0.000 0.500 68 Q N 0.585 120.153 119.800 -0.386 0.000 2.315 68 Q HA 0.639 4.978 4.340 -0.002 0.000 0.273 68 Q C -1.954 173.689 176.000 -0.596 0.000 1.053 68 Q CA -0.300 55.373 55.803 -0.215 0.000 0.817 68 Q CB 2.633 31.489 28.738 0.198 0.000 1.326 68 Q HN 0.846 nan 8.270 nan 0.000 0.423 69 Y N -0.440 119.917 120.300 0.096 0.000 2.571 69 Y HA 0.606 5.155 4.550 -0.002 0.000 0.341 69 Y C -0.407 175.500 175.900 0.011 0.000 1.076 69 Y CA -0.903 57.153 58.100 -0.074 0.000 1.029 69 Y CB 2.605 41.028 38.460 -0.062 0.000 1.308 69 Y HN 0.513 nan 8.280 nan 0.000 0.461 70 S N 2.172 117.880 115.700 0.013 0.000 2.614 70 S HA 0.775 5.243 4.470 -0.002 0.000 0.288 70 S C -1.233 173.420 174.600 0.088 0.000 1.137 70 S CA -0.540 57.736 58.200 0.127 0.000 0.992 70 S CB 0.273 63.553 63.200 0.133 0.000 1.026 70 S HN 0.573 nan 8.310 nan 0.000 0.486 71 I N 1.510 122.183 120.570 0.172 0.000 2.822 71 I HA 0.933 5.102 4.170 -0.002 0.000 0.312 71 I C -0.219 176.034 176.117 0.226 0.000 1.011 71 I CA -0.638 60.756 61.300 0.156 0.000 1.105 71 I CB 1.234 39.334 38.000 0.167 0.000 1.291 71 I HN 0.513 nan 8.210 nan 0.000 0.474 72 E N 1.476 121.787 120.200 0.186 0.000 2.281 72 E HA 0.725 5.074 4.350 -0.002 0.000 0.262 72 E C -1.747 175.013 176.600 0.266 0.000 0.933 72 E CA -0.548 55.944 56.400 0.154 0.000 0.809 72 E CB 1.529 31.270 29.700 0.068 0.000 1.242 72 E HN 0.632 nan 8.360 nan 0.000 0.418 73 Y N -1.467 118.940 120.300 0.179 0.000 2.624 73 Y HA 0.568 5.117 4.550 -0.002 0.000 0.334 73 Y C -0.553 175.446 175.900 0.164 0.000 1.155 73 Y CA -1.262 56.932 58.100 0.158 0.000 1.046 73 Y CB 0.742 39.312 38.460 0.182 0.000 1.316 73 Y HN 0.324 nan 8.280 nan 0.000 0.457 74 R N 1.749 122.431 120.500 0.303 0.000 2.679 74 R HA 0.593 4.932 4.340 -0.002 0.000 0.269 74 R C -0.811 175.664 176.300 0.292 0.000 1.076 74 R CA -0.550 55.671 56.100 0.201 0.000 1.160 74 R CB 0.586 30.975 30.300 0.148 0.000 1.054 74 R HN 0.672 nan 8.270 nan 0.000 0.507 75 L N 0.464 121.806 121.223 0.199 0.000 2.332 75 L HA 0.390 4.729 4.340 -0.002 0.000 0.269 75 L C 0.333 177.311 176.870 0.180 0.000 1.016 75 L CA -0.897 54.082 54.840 0.232 0.000 0.809 75 L CB 1.835 43.985 42.059 0.153 0.000 1.280 75 L HN 0.710 nan 8.230 nan 0.000 0.447 76 S N 0.164 115.986 115.700 0.204 0.000 2.601 76 S HA 0.344 4.813 4.470 -0.002 0.000 0.271 76 S C -1.906 172.763 174.600 0.114 0.000 1.305 76 S CA -1.015 57.263 58.200 0.131 0.000 1.022 76 S CB 1.151 64.430 63.200 0.131 0.000 0.940 76 S HN 0.522 nan 8.310 nan 0.000 0.525 77 P HA 0.194 nan 4.420 nan 0.000 0.251 77 P C 1.289 178.609 177.300 0.032 0.000 1.223 77 P CA 0.822 63.950 63.100 0.047 0.000 0.796 77 P CB -0.237 31.488 31.700 0.041 0.000 1.068 78 E N 1.495 121.721 120.200 0.044 0.000 2.085 78 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 78 E C 1.336 177.953 176.600 0.028 0.000 0.994 78 E CA 1.333 57.754 56.400 0.036 0.000 0.801 78 E CB -0.857 28.870 29.700 0.044 0.000 0.743 78 E HN 0.597 nan 8.360 nan 0.000 0.453 79 I N -3.012 117.580 120.570 0.037 0.000 2.785 79 I HA 0.735 4.903 4.170 -0.002 0.000 0.302 79 I C -0.212 175.893 176.117 -0.020 0.000 1.069 79 I CA -0.417 60.892 61.300 0.015 0.000 1.045 79 I CB 2.963 40.987 38.000 0.039 0.000 1.236 79 I HN 0.031 nan 8.210 nan 0.000 0.429 80 T N 0.781 115.279 114.554 -0.094 0.000 2.907 80 T HA 0.428 4.777 4.350 -0.002 0.000 0.290 80 T C -0.355 174.164 174.700 -0.302 0.000 1.066 80 T CA -0.861 61.108 62.100 -0.219 0.000 1.012 80 T CB 1.203 69.940 68.868 -0.218 0.000 1.184 80 T HN 0.844 nan 8.240 nan 0.000 0.522 81 N N 2.173 120.553 118.700 -0.533 0.000 2.412 81 N HA 0.181 4.920 4.740 -0.002 0.000 0.258 81 N C -1.465 173.832 175.510 -0.356 0.000 1.236 81 N CA -1.057 51.692 53.050 -0.501 0.000 0.882 81 N CB 0.539 38.512 38.487 -0.856 0.000 1.066 81 N HN 0.503 nan 8.380 nan 0.000 0.465 82 P HA 0.170 nan 4.420 nan 0.000 0.266 82 P C 0.373 177.134 177.300 -0.898 0.000 1.561 82 P CA -0.071 62.648 63.100 -0.634 0.000 1.089 82 P CB 0.499 31.716 31.700 -0.805 0.000 1.534 83 R N 1.985 122.177 120.500 -0.514 0.000 2.148 83 R HA -0.084 4.255 4.340 -0.002 0.000 0.227 83 R C 1.447 177.642 176.300 -0.175 0.000 1.103 83 R CA 1.690 57.620 56.100 -0.284 0.000 0.983 83 R CB -0.979 29.257 30.300 -0.108 0.000 0.874 83 R HN 0.170 nan 8.270 nan 0.000 0.451 84 N N 0.064 118.663 118.700 -0.168 0.000 2.106 84 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 84 N C 1.445 176.644 175.510 -0.519 0.000 1.029 84 N CA 1.260 54.272 53.050 -0.064 0.000 0.848 84 N CB -0.429 38.211 38.487 0.255 0.000 1.007 84 N HN 0.149 nan 8.380 nan 0.000 0.423 85 L N -0.059 120.584 121.223 -0.967 0.000 2.012 85 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 85 L C 1.564 178.195 176.870 -0.397 0.000 1.073 85 L CA 1.689 55.790 54.840 -1.232 0.000 0.748 85 L CB -0.762 40.779 42.059 -0.862 0.000 0.891 85 L HN 0.144 nan 8.230 nan 0.000 0.431 86 Y N 0.248 120.370 120.300 -0.297 0.000 2.274 86 Y HA -0.175 4.374 4.550 -0.001 0.000 0.290 86 Y C 2.474 178.312 175.900 -0.102 0.000 1.145 86 Y CA 0.869 58.872 58.100 -0.162 0.000 1.203 86 Y CB -1.261 37.135 38.460 -0.108 0.000 0.984 86 Y HN 0.327 nan 8.280 nan 0.000 0.533 87 D N -0.206 120.241 120.400 0.078 0.000 2.104 87 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 87 D C 2.340 178.711 176.300 0.119 0.000 0.994 87 D CA 1.577 55.645 54.000 0.114 0.000 0.830 87 D CB -0.547 40.359 40.800 0.177 0.000 0.959 87 D HN 0.264 nan 8.370 nan 0.000 0.452 88 A N 0.568 123.424 122.820 0.060 0.000 1.877 88 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 88 A C 2.543 180.169 177.584 0.071 0.000 1.186 88 A CA 1.400 53.496 52.037 0.099 0.000 0.620 88 A CB -0.831 18.189 19.000 0.033 0.000 0.822 88 A HN 0.146 nan 8.150 nan 0.000 0.443 89 V N -0.369 119.556 119.914 0.019 0.000 2.287 89 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 89 V C 2.838 178.937 176.094 0.010 0.000 1.053 89 V CA 2.404 64.711 62.300 0.012 0.000 1.027 89 V CB -0.882 30.940 31.823 -0.002 0.000 0.646 89 V HN 0.679 nan 8.190 nan 0.000 0.447 90 S N 0.286 115.996 115.700 0.017 0.000 2.370 90 S HA -0.230 4.239 4.470 -0.002 0.000 0.226 90 S C 1.917 176.535 174.600 0.030 0.000 1.033 90 S CA 1.975 60.175 58.200 -0.000 0.000 1.011 90 S CB -0.462 62.744 63.200 0.009 0.000 0.852 90 S HN 0.666 nan 8.310 nan 0.000 0.457 91 N N 1.370 120.143 118.700 0.123 0.000 2.142 91 N HA 0.031 4.770 4.740 -0.002 0.000 0.186 91 N C 1.761 177.407 175.510 0.225 0.000 1.023 91 N CA 1.428 54.642 53.050 0.274 0.000 0.852 91 N CB -0.554 38.120 38.487 0.312 0.000 0.998 91 N HN 0.481 nan 8.380 nan 0.000 0.424 92 I N 0.681 121.323 120.570 0.121 0.000 2.252 92 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 92 I C 1.953 178.080 176.117 0.017 0.000 1.102 92 I CA 1.005 62.344 61.300 0.065 0.000 1.385 92 I CB -0.498 37.528 38.000 0.044 0.000 1.064 92 I HN 0.082 nan 8.210 nan 0.000 0.414 93 T N 0.344 114.893 114.554 -0.010 0.000 2.684 93 T HA -0.250 4.099 4.350 -0.002 0.000 0.267 93 T C 2.013 176.666 174.700 -0.078 0.000 1.036 93 T CA 1.629 63.698 62.100 -0.052 0.000 1.148 93 T CB -0.304 68.523 68.868 -0.068 0.000 0.863 93 T HN 0.321 nan 8.240 nan 0.000 0.436 94 R N 0.309 120.742 120.500 -0.112 0.000 2.075 94 R HA -0.030 4.309 4.340 -0.002 0.000 0.232 94 R C 2.412 178.635 176.300 -0.129 0.000 1.126 94 R CA 1.120 57.074 56.100 -0.242 0.000 0.963 94 R CB -0.493 29.447 30.300 -0.601 0.000 0.858 94 R HN 0.293 nan 8.270 nan 0.000 0.435 95 L N 0.588 121.852 121.223 0.069 0.000 2.017 95 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 95 L C 2.134 178.956 176.870 -0.079 0.000 1.073 95 L CA 1.573 56.458 54.840 0.074 0.000 0.745 95 L CB -0.472 41.610 42.059 0.037 0.000 0.894 95 L HN 0.041 nan 8.230 nan 0.000 0.432 96 V N 0.257 120.125 119.914 -0.075 0.000 2.282 96 V HA -0.394 3.725 4.120 -0.002 0.000 0.249 96 V C 2.672 178.729 176.094 -0.062 0.000 1.057 96 V CA 2.416 64.671 62.300 -0.073 0.000 1.032 96 V CB -0.840 30.949 31.823 -0.057 0.000 0.645 96 V HN 0.613 nan 8.190 nan 0.000 0.447 97 K N -0.002 120.359 120.400 -0.066 0.000 2.026 97 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 97 K C 2.112 178.682 176.600 -0.051 0.000 1.048 97 K CA 2.016 58.266 56.287 -0.062 0.000 0.929 97 K CB -0.210 32.241 32.500 -0.081 0.000 0.713 97 K HN 0.560 nan 8.250 nan 0.000 0.439 98 E N -0.005 120.164 120.200 -0.053 0.000 2.106 98 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 98 E C 1.666 178.259 176.600 -0.012 0.000 0.984 98 E CA 0.913 57.298 56.400 -0.025 0.000 0.806 98 E CB 0.230 29.934 29.700 0.008 0.000 0.750 98 E HN 0.213 nan 8.360 nan 0.000 0.458 99 K N -0.630 119.750 120.400 -0.034 0.000 2.393 99 K HA 0.081 4.400 4.320 -0.002 0.000 0.193 99 K C 0.910 177.507 176.600 -0.006 0.000 1.026 99 K CA 0.676 56.950 56.287 -0.022 0.000 1.064 99 K CB 0.947 33.400 32.500 -0.079 0.000 0.833 99 K HN 0.222 nan 8.250 nan 0.000 0.521 100 G N 2.552 111.341 108.800 -0.018 0.000 2.272 100 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.280 100 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.280 100 G C -0.106 174.793 174.900 -0.002 0.000 1.067 100 G CA -0.063 45.032 45.100 -0.008 0.000 0.902 100 G HN 0.209 nan 8.290 nan 0.000 0.500 101 L N 0.505 121.720 121.223 -0.014 0.000 2.360 101 L HA 0.365 4.704 4.340 -0.002 0.000 0.276 101 L C 1.949 178.818 176.870 -0.001 0.000 1.121 101 L CA 0.162 55.003 54.840 0.001 0.000 0.845 101 L CB 0.789 42.839 42.059 -0.014 0.000 1.143 101 L HN 0.446 nan 8.230 nan 0.000 0.452 102 T N -1.242 113.319 114.554 0.011 0.000 3.021 102 T HA 0.084 4.433 4.350 -0.002 0.000 0.245 102 T C 0.568 175.272 174.700 0.005 0.000 1.028 102 T CA 0.076 62.180 62.100 0.007 0.000 1.139 102 T CB -0.034 68.843 68.868 0.014 0.000 0.884 102 T HN 0.657 nan 8.240 nan 0.000 0.457 103 N N 1.487 120.196 118.700 0.015 0.000 2.577 103 N HA 0.673 5.412 4.740 -0.002 0.000 0.285 103 N C -1.049 174.473 175.510 0.020 0.000 1.309 103 N CA -1.309 51.750 53.050 0.014 0.000 0.798 103 N CB 1.652 40.152 38.487 0.023 0.000 1.463 103 N HN 0.630 nan 8.380 nan 0.000 0.518 104 I N -3.905 116.677 120.570 0.020 0.000 2.841 104 I HA 0.599 4.768 4.170 -0.002 0.000 0.298 104 I C -1.676 174.466 176.117 0.041 0.000 1.304 104 I CA -0.813 60.504 61.300 0.027 0.000 1.019 104 I CB 2.346 40.353 38.000 0.013 0.000 1.282 104 I HN 0.370 nan 8.210 nan 0.000 0.432 108 G N 1.923 110.853 108.800 0.218 0.000 2.571 108 G HA2 0.719 4.678 3.960 -0.002 0.000 0.304 108 G HA3 0.719 4.678 3.960 -0.002 0.000 0.304 108 G C -1.646 173.467 174.900 0.355 0.000 1.314 108 G CA -0.482 44.764 45.100 0.243 0.000 0.975 108 G HN 0.839 nan 8.290 nan 0.000 0.485 109 H N 1.162 120.377 119.070 0.242 0.000 2.600 109 H HA 0.577 5.132 4.556 -0.002 0.000 0.357 109 H C 0.704 176.019 175.328 -0.021 0.000 1.106 109 H CA 0.496 56.638 56.048 0.157 0.000 1.193 109 H CB 2.161 32.022 29.762 0.165 0.000 1.594 109 H HN 0.975 nan 8.280 nan 0.000 0.526 110 S N 2.356 117.656 115.700 -0.667 0.000 4.054 110 S HA -0.339 4.130 4.470 -0.002 0.000 0.618 110 S C 1.809 176.137 174.600 -0.452 0.000 2.026 110 S CA 3.231 61.137 58.200 -0.490 0.000 4.205 110 S CB -1.667 61.317 63.200 -0.360 0.000 0.233 110 S HN 1.114 nan 8.310 nan 0.000 0.612 111 V N 1.122 120.673 119.914 -0.606 0.000 2.913 111 V HA 0.308 4.427 4.120 -0.002 0.000 0.260 111 V C 2.655 178.134 176.094 -1.025 0.000 1.098 111 V CA 2.338 64.087 62.300 -0.918 0.000 1.121 111 V CB -1.815 29.106 31.823 -1.503 0.000 0.714 111 V HN 1.285 nan 8.190 nan 0.000 0.487 112 G N 0.224 108.614 108.800 -0.684 0.000 2.422 112 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.218 112 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.218 112 G C 1.678 176.480 174.900 -0.163 0.000 1.146 112 G CA 1.087 45.897 45.100 -0.483 0.000 0.769 112 G HN 0.847 nan 8.290 nan 0.000 0.547 113 A N 0.332 123.105 122.820 -0.078 0.000 1.929 113 A HA 0.049 4.367 4.320 -0.002 0.000 0.216 113 A C 2.520 180.223 177.584 0.198 0.000 1.176 113 A CA 2.260 54.366 52.037 0.114 0.000 0.628 113 A CB -0.872 18.217 19.000 0.149 0.000 0.816 113 A HN 0.275 nan 8.150 nan 0.000 0.444 114 T N 0.351 114.912 114.554 0.012 0.000 2.635 114 T HA -0.186 4.162 4.350 -0.002 0.000 0.267 114 T C 1.558 176.554 174.700 0.493 0.000 1.040 114 T CA 1.791 64.036 62.100 0.241 0.000 1.156 114 T CB -0.510 68.409 68.868 0.084 0.000 0.863 114 T HN 0.379 nan 8.240 nan 0.000 0.430 115 F N 1.073 121.108 119.950 0.143 0.000 2.091 115 F HA -0.011 4.515 4.527 -0.002 0.000 0.299 115 F C 2.316 178.201 175.800 0.143 0.000 1.103 115 F CA 0.017 58.081 58.000 0.106 0.000 1.228 115 F CB -1.383 37.593 39.000 -0.041 0.000 0.984 115 F HN 0.183 nan 8.300 nan 0.000 0.477 116 I N -1.101 119.687 120.570 0.363 0.000 2.226 116 I HA -0.340 3.829 4.170 -0.002 0.000 0.245 116 I C 2.633 178.927 176.117 0.294 0.000 1.100 116 I CA 1.307 62.772 61.300 0.275 0.000 1.374 116 I CB -0.567 37.584 38.000 0.252 0.000 1.057 116 I HN 0.336 nan 8.210 nan 0.000 0.413 117 W N 2.246 123.688 121.300 0.236 0.000 2.335 117 W HA -0.264 4.395 4.660 -0.001 0.000 0.311 117 W C 2.256 178.894 176.519 0.197 0.000 1.213 117 W CA 1.510 58.995 57.345 0.233 0.000 1.274 117 W CB -0.306 29.383 29.460 0.383 0.000 1.148 117 W HN 0.231 nan 8.180 nan 0.000 0.498 118 Q N 0.440 120.274 119.800 0.057 0.000 2.135 118 Q HA -0.226 4.113 4.340 -0.002 0.000 0.204 118 Q C 2.272 178.199 176.000 -0.122 0.000 0.981 118 Q CA 2.212 57.961 55.803 -0.089 0.000 0.856 118 Q CB -0.435 28.396 28.738 0.155 0.000 0.902 118 Q HN 0.407 nan 8.270 nan 0.000 0.425 119 I N 0.637 121.193 120.570 -0.023 0.000 2.163 119 I HA -0.305 3.863 4.170 -0.002 0.000 0.243 119 I C 2.106 178.161 176.117 -0.103 0.000 1.085 119 I CA 1.140 62.415 61.300 -0.041 0.000 1.347 119 I CB -0.282 37.722 38.000 0.007 0.000 1.044 119 I HN 0.209 nan 8.210 nan 0.000 0.408 120 L N 0.518 121.665 121.223 -0.127 0.000 2.187 120 L HA -0.174 4.164 4.340 -0.002 0.000 0.213 120 L C 2.375 179.094 176.870 -0.252 0.000 1.100 120 L CA 1.043 55.789 54.840 -0.157 0.000 0.765 120 L CB -0.595 41.391 42.059 -0.121 0.000 0.904 120 L HN 0.252 nan 8.230 nan 0.000 0.437 121 A N -0.510 122.065 122.820 -0.409 0.000 2.278 121 A HA 0.320 4.639 4.320 -0.002 0.000 0.212 121 A C 2.313 179.771 177.584 -0.210 0.000 1.213 121 A CA 0.694 52.517 52.037 -0.356 0.000 0.840 121 A CB -0.328 18.343 19.000 -0.548 0.000 0.866 121 A HN 0.310 nan 8.150 nan 0.000 0.489 122 A N 0.138 122.864 122.820 -0.157 0.000 2.024 122 A HA -0.064 4.255 4.320 -0.002 0.000 0.220 122 A C 1.745 179.247 177.584 -0.136 0.000 1.164 122 A CA 1.171 53.132 52.037 -0.127 0.000 0.643 122 A CB -0.511 18.433 19.000 -0.093 0.000 0.806 122 A HN 0.520 nan 8.150 nan 0.000 0.451 123 L N -0.053 121.111 121.223 -0.098 0.000 2.622 123 L HA -0.127 4.212 4.340 -0.002 0.000 0.233 123 L C 2.287 178.938 176.870 -0.365 0.000 1.156 123 L CA 1.144 55.923 54.840 -0.102 0.000 0.866 123 L CB -0.559 41.525 42.059 0.042 0.000 0.980 123 L HN 0.632 nan 8.230 nan 0.000 0.448 124 K N -0.487 119.545 120.400 -0.614 0.000 2.280 124 K HA -0.071 4.248 4.320 -0.002 0.000 0.202 124 K C -0.080 176.092 176.600 -0.714 0.000 1.047 124 K CA 0.864 56.398 56.287 -1.254 0.000 0.942 124 K CB -0.013 32.070 32.500 -0.694 0.000 0.739 124 K HN 0.250 nan 8.250 nan 0.000 0.457 125 D N 2.699 122.872 120.400 -0.378 0.000 2.278 125 D HA 0.279 4.918 4.640 -0.002 0.000 0.245 125 D C -2.410 173.796 176.300 -0.158 0.000 1.052 125 D CA -1.768 52.098 54.000 -0.223 0.000 0.834 125 D CB 1.757 42.466 40.800 -0.151 0.000 1.194 125 D HN 0.081 nan 8.370 nan 0.000 0.481 126 P HA 0.087 nan 4.420 nan 0.000 0.272 126 P C 0.556 177.823 177.300 -0.055 0.000 1.230 126 P CA -0.158 62.902 63.100 -0.066 0.000 0.788 126 P CB 1.394 33.067 31.700 -0.045 0.000 0.949 127 Q N 0.281 120.059 119.800 -0.037 0.000 2.197 127 Q HA -0.232 4.106 4.340 -0.002 0.000 0.207 127 Q C 1.469 177.448 176.000 -0.035 0.000 0.984 127 Q CA 1.833 57.617 55.803 -0.033 0.000 0.869 127 Q CB -0.168 28.558 28.738 -0.019 0.000 0.906 127 Q HN 0.521 nan 8.270 nan 0.000 0.426 128 E N -0.088 120.094 120.200 -0.031 0.000 2.338 128 E HA -0.051 4.298 4.350 -0.002 0.000 0.197 128 E C 0.034 176.613 176.600 -0.034 0.000 1.007 128 E CA 0.838 57.221 56.400 -0.029 0.000 0.849 128 E CB 0.284 29.970 29.700 -0.023 0.000 0.774 128 E HN 0.053 nan 8.360 nan 0.000 0.506 132 E N 0.926 121.028 120.200 -0.163 0.000 2.072 132 E HA 0.119 4.467 4.350 -0.002 0.000 0.191 132 E C 2.172 178.630 176.600 -0.238 0.000 0.985 132 E CA 2.155 58.455 56.400 -0.166 0.000 0.801 132 E CB -0.725 28.893 29.700 -0.136 0.000 0.750 132 E HN 0.766 nan 8.360 nan 0.000 0.452 133 A N 0.313 122.900 122.820 -0.388 0.000 1.902 133 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 133 A C 2.117 179.446 177.584 -0.425 0.000 1.181 133 A CA 1.844 53.530 52.037 -0.585 0.000 0.623 133 A CB -0.590 17.577 19.000 -1.390 0.000 0.818 133 A HN 0.324 nan 8.150 nan 0.000 0.443 134 Q N -0.455 119.135 119.800 -0.350 0.000 2.079 134 Q HA -0.058 4.281 4.340 -0.002 0.000 0.200 134 Q C 2.064 177.976 176.000 -0.148 0.000 0.974 134 Q CA 1.325 57.009 55.803 -0.198 0.000 0.840 134 Q CB -0.336 28.315 28.738 -0.145 0.000 0.898 134 Q HN 0.684 nan 8.270 nan 0.000 0.430 135 L N 0.700 121.838 121.223 -0.142 0.000 2.042 135 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 135 L C 1.408 178.211 176.870 -0.112 0.000 1.076 135 L CA 0.965 55.740 54.840 -0.110 0.000 0.749 135 L CB -0.471 41.530 42.059 -0.097 0.000 0.893 135 L HN 0.327 nan 8.230 nan 0.000 0.432 139 G N 0.855 109.578 108.800 -0.128 0.000 2.422 139 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.218 139 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.218 139 G C 1.291 176.098 174.900 -0.155 0.000 1.140 139 G CA 1.231 46.256 45.100 -0.125 0.000 0.775 139 G HN 0.327 nan 8.290 nan 0.000 0.545 140 L N -0.149 120.985 121.223 -0.149 0.000 2.072 140 L HA 0.062 4.401 4.340 -0.002 0.000 0.205 140 L C 2.836 179.574 176.870 -0.221 0.000 1.079 140 L CA 0.417 55.173 54.840 -0.140 0.000 0.752 140 L CB -0.422 41.581 42.059 -0.092 0.000 0.906 140 L HN 0.166 nan 8.230 nan 0.000 0.436 141 L N -0.392 120.638 121.223 -0.322 0.000 2.127 141 L HA -0.259 4.080 4.340 -0.002 0.000 0.211 141 L C 2.577 178.911 176.870 -0.894 0.000 1.089 141 L CA 1.310 55.816 54.840 -0.557 0.000 0.757 141 L CB -0.439 41.218 42.059 -0.670 0.000 0.899 141 L HN 0.387 nan 8.230 nan 0.000 0.434 142 Q N -0.192 119.169 119.800 -0.732 0.000 2.364 142 Q HA -0.128 4.211 4.340 -0.002 0.000 0.207 142 Q C 1.778 177.649 176.000 -0.216 0.000 0.970 142 Q CA 1.245 56.744 55.803 -0.506 0.000 0.888 142 Q CB 0.115 28.727 28.738 -0.210 0.000 0.951 142 Q HN 0.748 nan 8.270 nan 0.000 0.469 143 I N -5.462 115.000 120.570 -0.181 0.000 4.338 143 I HA 0.238 4.407 4.170 -0.002 0.000 0.329 143 I C 0.023 176.107 176.117 -0.054 0.000 1.378 143 I CA -0.483 60.770 61.300 -0.079 0.000 1.170 143 I CB 0.769 38.733 38.000 -0.060 0.000 1.206 143 I HN -0.274 nan 8.210 nan 0.000 0.432 144 V N 2.834 122.698 119.914 -0.083 0.000 2.555 144 V HA 0.095 4.214 4.120 -0.002 0.000 0.286 144 V C 1.228 177.324 176.094 0.003 0.000 1.044 144 V CA 0.352 62.632 62.300 -0.033 0.000 1.026 144 V CB 1.341 33.139 31.823 -0.042 0.000 0.981 144 V HN 0.382 nan 8.190 nan 0.000 0.480 145 K N 4.195 124.613 120.400 0.030 0.000 2.287 145 K HA 0.300 4.619 4.320 -0.002 0.000 0.199 145 K C 0.403 177.034 176.600 0.052 0.000 1.061 145 K CA 0.290 56.604 56.287 0.046 0.000 0.976 145 K CB 0.484 33.013 32.500 0.049 0.000 0.898 145 K HN 0.657 nan 8.250 nan 0.000 0.492 146 R N 0.432 120.966 120.500 0.056 0.000 2.643 146 R HA 0.292 4.631 4.340 -0.002 0.000 0.269 146 R C -1.432 174.881 176.300 0.022 0.000 1.037 146 R CA -0.876 55.239 56.100 0.025 0.000 0.894 146 R CB 2.244 32.569 30.300 0.042 0.000 1.238 146 R HN -0.031 nan 8.270 nan 0.000 0.459 147 V N -1.027 118.851 119.914 -0.060 0.000 2.823 147 V HA 0.754 4.873 4.120 -0.002 0.000 0.312 147 V C -1.143 174.870 176.094 -0.136 0.000 1.072 147 V CA -0.855 61.460 62.300 0.025 0.000 0.937 147 V CB 1.839 33.724 31.823 0.104 0.000 1.013 147 V HN 0.625 nan 8.190 nan 0.000 0.430 148 F N 3.857 123.934 119.950 0.212 0.000 2.500 148 F HA 0.660 5.185 4.527 -0.002 0.000 0.349 148 F C -0.265 175.688 175.800 0.255 0.000 1.127 148 F CA -0.568 57.589 58.000 0.261 0.000 0.998 148 F CB 1.874 40.997 39.000 0.206 0.000 1.237 148 F HN 0.350 nan 8.300 nan 0.000 0.439 149 L N 5.495 126.955 121.223 0.395 0.000 2.277 149 L HA 0.480 4.818 4.340 -0.002 0.000 0.284 149 L C -0.750 176.324 176.870 0.339 0.000 1.028 149 L CA -0.489 54.563 54.840 0.354 0.000 0.835 149 L CB 0.904 43.170 42.059 0.344 0.000 1.215 149 L HN 0.497 nan 8.230 nan 0.000 0.425 150 L N 3.516 124.927 121.223 0.313 0.000 2.264 150 L HA 0.343 4.682 4.340 -0.002 0.000 0.287 150 L C -0.356 176.593 176.870 0.132 0.000 1.039 150 L CA -0.637 54.363 54.840 0.267 0.000 0.829 150 L CB 0.747 43.029 42.059 0.372 0.000 1.211 150 L HN 0.581 nan 8.230 nan 0.000 0.427 151 D N 2.052 122.559 120.400 0.179 0.000 2.697 151 D HA -0.144 4.495 4.640 -0.002 0.000 0.238 151 D C 0.592 176.904 176.300 0.020 0.000 1.152 151 D CA 1.245 55.366 54.000 0.203 0.000 0.666 151 D CB -0.518 40.225 40.800 -0.094 0.000 1.037 151 D HN 0.798 nan 8.370 nan 0.000 0.423 152 G N -0.525 108.256 108.800 -0.032 0.000 2.547 152 G HA2 0.668 4.626 3.960 -0.002 0.000 0.291 152 G HA3 0.668 4.626 3.960 -0.002 0.000 0.291 152 G C 0.058 174.482 174.900 -0.793 0.000 1.211 152 G CA -0.814 44.028 45.100 -0.429 0.000 0.950 152 G HN 0.289 nan 8.290 nan 0.000 0.504 153 I N 0.349 120.433 120.570 -0.811 0.000 2.362 153 I HA 0.269 4.438 4.170 -0.002 0.000 0.289 153 I C -0.384 175.282 176.117 -0.751 0.000 0.994 153 I CA -0.497 60.426 61.300 -0.629 0.000 1.158 153 I CB 1.641 39.495 38.000 -0.243 0.000 1.315 153 I HN 0.559 nan 8.210 nan 0.000 0.451 154 Y N 2.546 122.780 120.300 -0.109 0.000 2.581 154 Y HA 0.205 4.754 4.550 -0.002 0.000 0.271 154 Y C 1.275 177.161 175.900 -0.023 0.000 1.100 154 Y CA -0.259 57.687 58.100 -0.257 0.000 1.281 154 Y CB 0.404 38.474 38.460 -0.650 0.000 1.237 154 Y HN 0.452 nan 8.280 nan 0.000 0.514 155 S N 1.144 116.893 115.700 0.082 0.000 2.640 155 S HA 0.340 4.809 4.470 -0.002 0.000 0.320 155 S C 0.706 175.286 174.600 -0.033 0.000 1.097 155 S CA -0.547 57.722 58.200 0.115 0.000 1.092 155 S CB 0.402 63.656 63.200 0.090 0.000 0.988 155 S HN 0.172 nan 8.310 nan 0.000 0.470 156 L N 4.852 125.947 121.223 -0.214 0.000 2.046 156 L HA -0.049 4.289 4.340 -0.002 0.000 0.208 156 L C 2.478 179.270 176.870 -0.131 0.000 1.077 156 L CA 1.732 56.398 54.840 -0.291 0.000 0.747 156 L CB -1.008 40.651 42.059 -0.667 0.000 0.896 156 L HN 0.755 nan 8.230 nan 0.000 0.432 157 K N -0.071 120.300 120.400 -0.048 0.000 2.032 157 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 157 K C 1.883 178.475 176.600 -0.014 0.000 1.048 157 K CA 1.302 57.577 56.287 -0.020 0.000 0.927 157 K CB 0.162 32.677 32.500 0.025 0.000 0.712 157 K HN 0.193 nan 8.250 nan 0.000 0.441 158 E N 0.788 120.992 120.200 0.005 0.000 2.150 158 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 158 E C 1.999 178.608 176.600 0.015 0.000 0.985 158 E CA 0.618 57.020 56.400 0.003 0.000 0.814 158 E CB -0.168 29.540 29.700 0.013 0.000 0.752 158 E HN 0.258 nan 8.360 nan 0.000 0.466 159 L N 0.674 121.924 121.223 0.044 0.000 2.027 159 L HA -0.141 4.198 4.340 -0.002 0.000 0.206 159 L C 2.105 179.043 176.870 0.112 0.000 1.074 159 L CA 1.350 56.274 54.840 0.140 0.000 0.745 159 L CB -0.319 41.831 42.059 0.152 0.000 0.898 159 L HN 0.074 nan 8.230 nan 0.000 0.433 160 L N -0.864 120.369 121.223 0.015 0.000 2.240 160 L HA -0.114 4.225 4.340 -0.002 0.000 0.211 160 L C 2.521 179.361 176.870 -0.050 0.000 1.106 160 L CA 1.255 56.081 54.840 -0.023 0.000 0.793 160 L CB -0.879 41.146 42.059 -0.057 0.000 0.927 160 L HN 0.349 nan 8.230 nan 0.000 0.446 161 I N 0.144 120.681 120.570 -0.054 0.000 2.179 161 I HA -0.329 3.840 4.170 -0.002 0.000 0.242 161 I C 2.631 178.664 176.117 -0.139 0.000 1.088 161 I CA 1.467 62.720 61.300 -0.078 0.000 1.357 161 I CB -0.070 37.892 38.000 -0.063 0.000 1.051 161 I HN 0.323 nan 8.210 nan 0.000 0.409 162 E N 0.237 120.323 120.200 -0.190 0.000 2.072 162 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 162 E C -0.097 176.134 176.600 -0.615 0.000 0.982 162 E CA 0.999 57.140 56.400 -0.432 0.000 0.803 162 E CB 0.215 29.579 29.700 -0.561 0.000 0.755 162 E HN 0.478 nan 8.360 nan 0.000 0.453 163 Y N -0.141 119.997 120.300 -0.270 0.000 2.787 163 Y HA 0.276 4.825 4.550 -0.002 0.000 0.352 163 Y C -1.959 173.747 175.900 -0.323 0.000 1.027 163 Y CA -2.289 55.538 58.100 -0.455 0.000 1.219 163 Y CB 1.461 39.278 38.460 -1.072 0.000 1.110 163 Y HN 0.098 nan 8.280 nan 0.000 0.614 164 P HA -0.236 nan 4.420 nan 0.000 0.219 164 P C 1.146 178.422 177.300 -0.041 0.000 1.146 164 P CA 1.584 64.648 63.100 -0.059 0.000 0.808 164 P CB 0.427 32.095 31.700 -0.053 0.000 0.779 165 E N -0.980 119.201 120.200 -0.032 0.000 2.338 165 E HA -0.183 4.166 4.350 -0.002 0.000 0.197 165 E C 1.096 177.768 176.600 0.120 0.000 1.007 165 E CA 0.946 57.368 56.400 0.036 0.000 0.849 165 E CB -0.980 28.761 29.700 0.068 0.000 0.774 165 E HN 0.264 nan 8.360 nan 0.000 0.506 166 Y N 1.764 121.979 120.300 -0.141 0.000 2.578 166 Y HA 0.013 4.562 4.550 -0.002 0.000 0.297 166 Y C 1.596 177.120 175.900 -0.627 0.000 1.176 166 Y CA 0.138 57.950 58.100 -0.480 0.000 1.315 166 Y CB -0.827 37.318 38.460 -0.525 0.000 1.031 166 Y HN 0.168 nan 8.280 nan 0.000 0.524 167 D N -0.117 120.190 120.400 -0.155 0.000 2.271 167 D HA -0.200 4.438 4.640 -0.002 0.000 0.207 167 D C 2.175 178.400 176.300 -0.125 0.000 0.983 167 D CA 1.580 55.495 54.000 -0.141 0.000 0.878 167 D CB -0.088 40.674 40.800 -0.064 0.000 0.920 167 D HN 0.391 nan 8.370 nan 0.000 0.479 168 C N -0.264 118.981 119.300 -0.092 0.000 2.419 168 C HA -0.022 4.436 4.460 -0.002 0.000 0.281 168 C C 2.359 177.395 174.990 0.077 0.000 1.336 168 C CA 0.497 59.523 59.018 0.012 0.000 1.770 168 C CB -1.987 25.799 27.740 0.077 0.000 1.929 168 C HN 0.469 nan 8.230 nan 0.000 0.509 169 F N 2.240 122.244 119.950 0.091 0.000 2.637 169 F HA 0.222 4.748 4.527 -0.002 0.000 0.284 169 F C 2.253 178.138 175.800 0.142 0.000 1.105 169 F CA 0.765 58.832 58.000 0.111 0.000 1.356 169 F CB -1.464 37.600 39.000 0.106 0.000 1.096 169 F HN 0.139 nan 8.300 nan 0.000 0.616 170 T N 0.335 114.814 114.554 -0.125 0.000 2.788 170 T HA -0.208 4.141 4.350 -0.002 0.000 0.268 170 T C 1.989 176.743 174.700 0.092 0.000 1.044 170 T CA 1.436 63.566 62.100 0.050 0.000 1.139 170 T CB -0.803 67.997 68.868 -0.114 0.000 0.867 170 T HN 0.571 nan 8.240 nan 0.000 0.454 171 R N 1.537 122.052 120.500 0.025 0.000 2.200 171 R HA 0.021 4.360 4.340 -0.002 0.000 0.234 171 R C 2.206 178.529 176.300 0.039 0.000 1.127 171 R CA 1.321 57.444 56.100 0.038 0.000 0.989 171 R CB -0.934 29.377 30.300 0.017 0.000 0.869 171 R HN 0.419 nan 8.270 nan 0.000 0.459 172 L N 0.370 121.627 121.223 0.057 0.000 2.095 172 L HA 0.078 4.416 4.340 -0.002 0.000 0.204 172 L C 2.717 179.551 176.870 -0.061 0.000 1.080 172 L CA 1.132 55.994 54.840 0.037 0.000 0.759 172 L CB -0.400 41.724 42.059 0.108 0.000 0.914 172 L HN 0.315 nan 8.230 nan 0.000 0.439 173 A N -0.899 121.823 122.820 -0.162 0.000 2.081 173 A HA 0.110 4.429 4.320 -0.002 0.000 0.214 173 A C 0.715 177.730 177.584 -0.948 0.000 1.158 173 A CA 0.495 52.173 52.037 -0.599 0.000 0.724 173 A CB -0.053 18.311 19.000 -1.060 0.000 0.826 173 A HN 0.334 nan 8.150 nan 0.000 0.463 174 F N -0.171 119.633 119.950 -0.244 0.000 2.584 174 F HA 0.304 4.830 4.527 -0.002 0.000 0.328 174 F C -1.734 174.005 175.800 -0.101 0.000 1.407 174 F CA -1.812 56.083 58.000 -0.174 0.000 1.145 174 F CB 1.396 40.277 39.000 -0.197 0.000 1.440 174 F HN 0.063 nan 8.300 nan 0.000 0.580 175 P HA -0.117 nan 4.420 nan 0.000 0.221 175 P C 0.425 177.742 177.300 0.029 0.000 1.150 175 P CA 1.356 64.464 63.100 0.013 0.000 0.800 175 P CB 0.424 32.114 31.700 -0.016 0.000 0.787 176 D N -0.197 120.227 120.400 0.039 0.000 2.325 176 D HA 0.282 4.921 4.640 -0.002 0.000 0.225 176 D C 1.073 177.408 176.300 0.058 0.000 1.096 176 D CA 0.534 54.559 54.000 0.041 0.000 0.844 176 D CB 0.248 41.069 40.800 0.036 0.000 0.925 176 D HN 0.186 nan 8.370 nan 0.000 0.513 177 G N 1.452 110.300 108.800 0.079 0.000 2.674 177 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.686 177 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.686 177 G C 0.686 175.627 174.900 0.069 0.000 1.195 177 G CA -0.404 44.730 45.100 0.056 0.000 0.776 177 G HN 0.189 nan 8.290 nan 0.000 0.654 178 I N -1.102 119.433 120.570 -0.058 0.000 2.916 178 I HA 0.048 4.216 4.170 -0.002 0.000 0.267 178 I C 1.490 177.551 176.117 -0.092 0.000 1.263 178 I CA 0.819 61.957 61.300 -0.271 0.000 1.471 178 I CB -0.248 37.509 38.000 -0.405 0.000 1.089 178 I HN 0.755 nan 8.210 nan 0.000 0.468 182 E N 2.718 122.786 120.200 -0.219 0.000 2.479 182 E HA 0.035 4.384 4.350 -0.002 0.000 0.193 182 E C -0.197 176.209 176.600 -0.323 0.000 1.049 182 E CA 0.417 56.700 56.400 -0.195 0.000 0.870 182 E CB 0.464 30.103 29.700 -0.102 0.000 0.944 182 E HN 0.537 nan 8.360 nan 0.000 0.492 183 E N 1.084 120.823 120.200 -0.768 0.000 2.815 183 E HA 0.078 4.427 4.350 -0.002 0.000 0.211 183 E C -0.839 175.799 176.600 0.064 0.000 1.004 183 E CA -0.094 56.070 56.400 -0.393 0.000 1.173 183 E CB 0.394 29.913 29.700 -0.302 0.000 1.163 183 E HN 0.016 nan 8.360 nan 0.000 0.449 184 E N 0.951 121.211 120.200 0.100 0.000 2.415 184 E HA -0.015 4.334 4.350 -0.002 0.000 0.263 184 E C -1.633 175.182 176.600 0.359 0.000 0.995 184 E CA -1.550 55.058 56.400 0.345 0.000 0.915 184 E CB 0.584 30.430 29.700 0.242 0.000 0.951 184 E HN 0.053 nan 8.360 nan 0.000 0.449 185 P HA -0.215 nan 4.420 nan 0.000 0.215 185 P C 1.456 178.888 177.300 0.219 0.000 1.157 185 P CA 1.918 65.245 63.100 0.378 0.000 0.874 185 P CB 0.157 31.897 31.700 0.066 0.000 0.790 186 S N -1.040 114.754 115.700 0.156 0.000 2.423 186 S HA -0.147 4.322 4.470 -0.002 0.000 0.231 186 S C 2.092 176.753 174.600 0.101 0.000 1.014 186 S CA 0.806 59.083 58.200 0.128 0.000 0.965 186 S CB -0.788 62.480 63.200 0.113 0.000 0.785 186 S HN 0.054 nan 8.310 nan 0.000 0.495 187 R N 1.087 121.655 120.500 0.114 0.000 2.093 187 R HA 0.108 4.447 4.340 -0.002 0.000 0.224 187 R C 0.954 177.301 176.300 0.078 0.000 1.101 187 R CA 1.166 57.322 56.100 0.094 0.000 0.979 187 R CB -0.066 30.295 30.300 0.102 0.000 0.877 187 R HN 0.526 nan 8.270 nan 0.000 0.441 191 Y N 0.168 120.375 120.300 -0.155 0.000 2.286 191 Y HA 0.010 4.558 4.550 -0.002 0.000 0.293 191 Y C 2.300 178.131 175.900 -0.114 0.000 1.124 191 Y CA 0.530 58.563 58.100 -0.112 0.000 1.178 191 Y CB -0.975 37.416 38.460 -0.116 0.000 1.010 191 Y HN -0.228 nan 8.280 nan 0.000 0.536 192 V N 0.475 120.375 119.914 -0.023 0.000 2.343 192 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 192 V C 2.437 178.527 176.094 -0.007 0.000 1.051 192 V CA 2.191 64.457 62.300 -0.056 0.000 1.036 192 V CB -0.618 31.143 31.823 -0.102 0.000 0.654 192 V HN 0.240 nan 8.190 nan 0.000 0.451 193 K N 0.990 121.363 120.400 -0.046 0.000 2.044 193 K HA -0.221 4.098 4.320 -0.002 0.000 0.210 193 K C 2.066 178.674 176.600 0.012 0.000 1.049 193 K CA 1.815 58.102 56.287 -0.001 0.000 0.927 193 K CB -0.439 32.056 32.500 -0.007 0.000 0.713 193 K HN 0.384 nan 8.250 nan 0.000 0.443 194 K N -0.274 120.128 120.400 0.003 0.000 2.074 194 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 194 K C 2.145 178.745 176.600 0.000 0.000 1.048 194 K CA 1.477 57.767 56.287 0.005 0.000 0.926 194 K CB -0.318 32.206 32.500 0.040 0.000 0.713 194 K HN 0.305 nan 8.250 nan 0.000 0.444 195 A N 1.054 123.914 122.820 0.067 0.000 1.873 195 A HA -0.137 4.182 4.320 -0.002 0.000 0.215 195 A C 2.076 179.771 177.584 0.186 0.000 1.186 195 A CA 1.190 53.337 52.037 0.183 0.000 0.616 195 A CB -0.499 18.620 19.000 0.197 0.000 0.823 195 A HN 0.114 nan 8.150 nan 0.000 0.442 196 L N 0.684 121.976 121.223 0.115 0.000 2.083 196 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 196 L C 3.006 179.921 176.870 0.074 0.000 1.083 196 L CA 2.306 57.212 54.840 0.111 0.000 0.752 196 L CB -0.519 41.593 42.059 0.089 0.000 0.899 196 L HN 0.609 nan 8.230 nan 0.000 0.433 197 S N -0.852 114.864 115.700 0.026 0.000 2.348 197 S HA -0.228 4.241 4.470 -0.002 0.000 0.219 197 S C 2.187 176.739 174.600 -0.079 0.000 1.033 197 S CA 0.805 58.999 58.200 -0.011 0.000 0.974 197 S CB -0.585 62.606 63.200 -0.015 0.000 0.868 197 S HN 0.379 nan 8.310 nan 0.000 0.459 198 R N 0.262 120.648 120.500 -0.191 0.000 2.133 198 R HA -0.091 4.248 4.340 -0.002 0.000 0.247 198 R C 0.897 176.885 176.300 -0.520 0.000 1.151 198 R CA 1.949 57.778 56.100 -0.452 0.000 0.971 198 R CB -0.326 29.520 30.300 -0.757 0.000 0.866 198 R HN 0.542 nan 8.270 nan 0.000 0.447 199 F N -0.411 119.543 119.950 0.005 0.000 2.682 199 F HA 0.345 4.870 4.527 -0.002 0.000 0.308 199 F C 0.241 176.046 175.800 0.008 0.000 1.093 199 F CA -0.198 57.805 58.000 0.005 0.000 1.244 199 F CB 0.719 39.721 39.000 0.003 0.000 1.052 199 F HN -0.198 nan 8.300 nan 0.000 0.573 200 S N 1.597 117.382 115.700 0.141 0.000 3.625 200 S HA -0.200 4.269 4.470 -0.002 0.000 0.426 200 S C -0.297 174.365 174.600 0.103 0.000 0.884 200 S CA 0.114 58.372 58.200 0.097 0.000 1.322 200 S CB -2.048 61.197 63.200 0.075 0.000 0.905 200 S HN 0.301 nan 8.310 nan 0.000 0.586 201 I N 1.643 122.273 120.570 0.100 0.000 2.378 201 I HA 0.386 4.555 4.170 -0.002 0.000 0.291 201 I C 0.353 176.498 176.117 0.046 0.000 0.992 201 I CA -0.785 60.562 61.300 0.077 0.000 1.154 201 I CB 1.346 39.399 38.000 0.089 0.000 1.315 201 I HN 0.165 nan 8.210 nan 0.000 0.448 205 L N 3.252 124.657 121.223 0.303 0.000 2.322 205 L HA 0.628 4.967 4.340 -0.002 0.000 0.281 205 L C -0.178 176.816 176.870 0.208 0.000 1.014 205 L CA -1.086 53.881 54.840 0.212 0.000 0.815 205 L CB 2.011 44.129 42.059 0.098 0.000 1.247 205 L HN 0.199 nan 8.230 nan 0.000 0.421 206 V N 1.721 121.747 119.914 0.188 0.000 2.638 206 V HA 0.497 4.616 4.120 -0.002 0.000 0.306 206 V C -1.214 174.940 176.094 0.100 0.000 1.052 206 V CA -0.655 61.691 62.300 0.077 0.000 0.885 206 V CB 2.114 33.986 31.823 0.082 0.000 0.999 206 V HN 0.706 nan 8.190 nan 0.000 0.424 207 H N 1.287 120.262 119.070 -0.158 0.000 2.961 207 H HA 0.631 5.185 4.556 -0.002 0.000 0.371 207 H C -0.628 174.525 175.328 -0.292 0.000 1.190 207 H CA -0.149 55.809 56.048 -0.151 0.000 1.138 207 H CB 2.170 31.878 29.762 -0.091 0.000 1.816 207 H HN 0.666 nan 8.280 nan 0.000 0.551 208 S N 2.638 118.002 115.700 -0.560 0.000 2.480 208 S HA 0.143 4.611 4.470 -0.002 0.000 0.286 208 S C 0.257 174.734 174.600 -0.206 0.000 1.180 208 S CA -0.438 57.532 58.200 -0.384 0.000 1.075 208 S CB 0.267 63.294 63.200 -0.289 0.000 0.996 208 S HN 0.591 nan 8.310 nan 0.000 0.487 209 Y N 2.746 123.021 120.300 -0.041 0.000 2.497 209 Y HA 0.032 4.581 4.550 -0.002 0.000 0.292 209 Y C 2.449 178.355 175.900 0.011 0.000 1.137 209 Y CA 0.663 58.775 58.100 0.020 0.000 1.285 209 Y CB -0.110 38.356 38.460 0.010 0.000 0.991 209 Y HN 0.546 nan 8.280 nan 0.000 0.556 210 S N -0.948 114.814 115.700 0.104 0.000 2.556 210 S HA -0.019 4.450 4.470 -0.002 0.000 0.216 210 S C 0.160 174.780 174.600 0.035 0.000 0.970 210 S CA -0.221 58.015 58.200 0.060 0.000 0.912 210 S CB -0.210 63.005 63.200 0.026 0.000 0.790 210 S HN 0.266 nan 8.310 nan 0.000 0.504 211 D N 2.962 123.371 120.400 0.015 0.000 2.363 211 D HA -0.030 4.609 4.640 -0.002 0.000 0.263 211 D C 1.248 177.614 176.300 0.111 0.000 1.258 211 D CA 0.146 54.170 54.000 0.039 0.000 0.907 211 D CB 0.727 41.492 40.800 -0.058 0.000 1.107 211 D HN 0.335 nan 8.370 nan 0.000 0.495 212 E N 4.311 124.566 120.200 0.091 0.000 2.385 212 E HA -0.118 4.230 4.350 -0.002 0.000 0.194 212 E C 1.580 178.234 176.600 0.089 0.000 1.013 212 E CA 0.127 56.581 56.400 0.091 0.000 0.866 212 E CB -0.110 29.628 29.700 0.063 0.000 0.832 212 E HN 0.474 nan 8.360 nan 0.000 0.500 213 L N 0.277 121.511 121.223 0.019 0.000 2.298 213 L HA 0.297 4.636 4.340 -0.002 0.000 0.209 213 L C 0.472 177.327 176.870 -0.024 0.000 1.084 213 L CA 0.684 55.467 54.840 -0.094 0.000 0.816 213 L CB 0.313 42.093 42.059 -0.466 0.000 0.967 213 L HN 0.009 nan 8.230 nan 0.000 0.460 214 L N 0.156 121.454 121.223 0.125 0.000 2.409 214 L HA 0.387 4.726 4.340 -0.002 0.000 0.272 214 L C 0.234 177.346 176.870 0.403 0.000 0.980 214 L CA -0.606 54.410 54.840 0.294 0.000 0.826 214 L CB 1.731 43.961 42.059 0.284 0.000 1.268 214 L HN 0.089 nan 8.230 nan 0.000 0.407 215 T N -0.887 113.882 114.554 0.358 0.000 2.715 215 T HA 0.245 4.594 4.350 -0.002 0.000 0.320 215 T C 1.179 175.929 174.700 0.083 0.000 1.046 215 T CA -0.457 61.783 62.100 0.233 0.000 0.983 215 T CB 0.575 69.524 68.868 0.135 0.000 1.183 215 T HN 0.479 nan 8.240 nan 0.000 0.522 216 L N -0.151 121.098 121.223 0.043 0.000 2.549 216 L HA 0.072 4.411 4.340 -0.002 0.000 0.229 216 L C 3.070 179.884 176.870 -0.093 0.000 1.158 216 L CA 0.600 55.386 54.840 -0.089 0.000 0.842 216 L CB -0.584 41.498 42.059 0.039 0.000 0.952 216 L HN 0.714 nan 8.230 nan 0.000 0.452 217 R N -0.101 120.375 120.500 -0.041 0.000 2.096 217 R HA -0.216 4.122 4.340 -0.002 0.000 0.240 217 R C 2.361 178.640 176.300 -0.034 0.000 1.139 217 R CA 1.566 57.645 56.100 -0.034 0.000 0.952 217 R CB -0.027 30.252 30.300 -0.036 0.000 0.854 217 R HN 0.337 nan 8.270 nan 0.000 0.436 218 Q N -0.450 119.334 119.800 -0.028 0.000 2.061 218 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 218 Q C 2.121 178.145 176.000 0.039 0.000 0.984 218 Q CA 2.260 58.077 55.803 0.022 0.000 0.846 218 Q CB -0.414 28.328 28.738 0.006 0.000 0.902 218 Q HN 0.421 nan 8.270 nan 0.000 0.421 219 T N 1.706 116.223 114.554 -0.060 0.000 2.708 219 T HA -0.090 4.259 4.350 -0.002 0.000 0.266 219 T C 1.603 176.239 174.700 -0.107 0.000 1.037 219 T CA 1.291 63.342 62.100 -0.082 0.000 1.146 219 T CB -0.168 68.608 68.868 -0.153 0.000 0.865 219 T HN 0.222 nan 8.240 nan 0.000 0.435 220 N N 0.706 119.362 118.700 -0.074 0.000 2.188 220 N HA -0.075 4.664 4.740 -0.002 0.000 0.184 220 N C 2.155 177.628 175.510 -0.062 0.000 1.018 220 N CA 0.854 53.874 53.050 -0.050 0.000 0.858 220 N CB -0.915 37.560 38.487 -0.020 0.000 0.989 220 N HN 0.474 nan 8.380 nan 0.000 0.426 221 C N 0.265 119.530 119.300 -0.059 0.000 2.429 221 C HA 0.039 4.497 4.460 -0.002 0.000 0.277 221 C C 2.553 177.475 174.990 -0.113 0.000 1.262 221 C CA 0.286 59.271 59.018 -0.055 0.000 1.733 221 C CB -1.179 26.544 27.740 -0.028 0.000 2.010 221 C HN 0.367 nan 8.230 nan 0.000 0.483 222 L N 1.057 122.160 121.223 -0.200 0.000 2.027 222 L HA 0.059 4.397 4.340 -0.002 0.000 0.206 222 L C 2.330 178.990 176.870 -0.351 0.000 1.074 222 L CA 1.910 56.524 54.840 -0.377 0.000 0.745 222 L CB -0.764 40.882 42.059 -0.688 0.000 0.898 222 L HN 0.398 nan 8.230 nan 0.000 0.433 223 I N -1.361 119.018 120.570 -0.319 0.000 2.208 223 I HA -0.350 3.819 4.170 -0.002 0.000 0.245 223 I C 2.689 178.735 176.117 -0.117 0.000 1.097 223 I CA 1.608 62.727 61.300 -0.303 0.000 1.363 223 I CB -0.476 37.454 38.000 -0.118 0.000 1.051 223 I HN 0.361 nan 8.210 nan 0.000 0.413 224 S N -0.245 115.419 115.700 -0.061 0.000 2.359 224 S HA -0.272 4.197 4.470 -0.002 0.000 0.224 224 S C 2.299 176.911 174.600 0.020 0.000 1.035 224 S CA 1.840 60.038 58.200 -0.003 0.000 1.018 224 S CB -0.586 62.613 63.200 -0.002 0.000 0.876 224 S HN 0.606 nan 8.310 nan 0.000 0.448 225 C N 1.068 120.373 119.300 0.008 0.000 2.432 225 C HA 0.045 4.504 4.460 -0.002 0.000 0.277 225 C C 2.555 177.637 174.990 0.153 0.000 1.249 225 C CA 0.992 60.066 59.018 0.093 0.000 1.725 225 C CB -1.737 26.037 27.740 0.057 0.000 2.028 225 C HN 0.699 nan 8.230 nan 0.000 0.477 226 L N 0.305 121.538 121.223 0.017 0.000 2.013 226 L HA -0.272 4.066 4.340 -0.002 0.000 0.212 226 L C 2.830 179.801 176.870 0.170 0.000 1.073 226 L CA 2.017 56.886 54.840 0.049 0.000 0.753 226 L CB -0.846 41.068 42.059 -0.242 0.000 0.890 226 L HN 0.469 nan 8.230 nan 0.000 0.432 227 Q N -0.424 119.468 119.800 0.153 0.000 2.084 227 Q HA -0.218 4.121 4.340 -0.002 0.000 0.202 227 Q C 1.863 177.913 176.000 0.083 0.000 0.978 227 Q CA 1.506 57.403 55.803 0.157 0.000 0.844 227 Q CB -0.194 28.624 28.738 0.134 0.000 0.898 227 Q HN 0.472 nan 8.270 nan 0.000 0.426 228 D N -0.235 120.198 120.400 0.056 0.000 2.182 228 D HA -0.152 4.487 4.640 -0.002 0.000 0.201 228 D C 0.878 177.025 176.300 -0.256 0.000 0.986 228 D CA 1.271 55.220 54.000 -0.084 0.000 0.847 228 D CB -0.027 40.723 40.800 -0.083 0.000 0.942 228 D HN 0.341 nan 8.370 nan 0.000 0.467 229 Y N -0.158 120.160 120.300 0.031 0.000 2.485 229 Y HA 0.113 4.662 4.550 -0.002 0.000 0.260 229 Y C 0.246 176.168 175.900 0.037 0.000 1.173 229 Y CA -0.209 57.906 58.100 0.026 0.000 1.252 229 Y CB 0.198 38.672 38.460 0.024 0.000 1.123 229 Y HN -0.233 nan 8.280 nan 0.000 0.524 230 Q N -0.293 119.583 119.800 0.127 0.000 2.453 230 Q HA -0.209 4.130 4.340 -0.002 0.000 0.294 230 Q C -1.246 174.838 176.000 0.138 0.000 1.295 230 Q CA 0.542 56.410 55.803 0.107 0.000 0.853 230 Q CB -2.235 26.535 28.738 0.054 0.000 1.193 230 Q HN 0.367 nan 8.270 nan 0.000 0.461 231 L N -0.060 121.280 121.223 0.194 0.000 2.290 231 L HA 0.343 4.682 4.340 -0.002 0.000 0.284 231 L C 0.744 177.764 176.870 0.250 0.000 1.078 231 L CA 0.239 55.196 54.840 0.194 0.000 0.815 231 L CB 1.577 43.751 42.059 0.191 0.000 1.162 231 L HN 0.182 nan 8.230 nan 0.000 0.435 232 S N 3.703 119.495 115.700 0.155 0.000 2.549 232 S HA 0.587 5.055 4.470 -0.002 0.000 0.283 232 S C -0.586 174.123 174.600 0.182 0.000 1.320 232 S CA -0.272 57.984 58.200 0.093 0.000 1.058 232 S CB -0.097 63.112 63.200 0.014 0.000 0.882 232 S HN 0.388 nan 8.310 nan 0.000 0.498 233 F N 1.450 121.372 119.950 -0.046 0.000 2.741 233 F HA 0.693 5.219 4.527 -0.002 0.000 0.311 233 F C -1.401 174.347 175.800 -0.087 0.000 1.149 233 F CA -1.295 56.655 58.000 -0.084 0.000 0.930 233 F CB 0.939 39.910 39.000 -0.048 0.000 1.312 233 F HN 0.363 nan 8.300 nan 0.000 0.450 234 K N 1.764 122.117 120.400 -0.078 0.000 2.207 234 K HA 0.743 5.062 4.320 -0.002 0.000 0.255 234 K C -1.858 174.900 176.600 0.264 0.000 0.941 234 K CA -1.030 55.232 56.287 -0.042 0.000 0.825 234 K CB 2.544 35.013 32.500 -0.052 0.000 1.119 234 K HN 0.695 nan 8.250 nan 0.000 0.430 235 L N 2.535 123.907 121.223 0.248 0.000 2.365 235 L HA 0.480 4.819 4.340 -0.002 0.000 0.273 235 L C -1.851 175.181 176.870 0.270 0.000 1.000 235 L CA -0.614 54.402 54.840 0.293 0.000 0.819 235 L CB 1.345 43.587 42.059 0.305 0.000 1.284 235 L HN 0.608 nan 8.230 nan 0.000 0.418 236 Y N 5.636 125.943 120.300 0.011 0.000 2.327 236 Y HA 0.627 5.176 4.550 -0.002 0.000 0.325 236 Y C -1.934 173.898 175.900 -0.113 0.000 0.999 236 Y CA -1.470 56.569 58.100 -0.102 0.000 1.195 236 Y CB 1.074 39.269 38.460 -0.442 0.000 1.132 236 Y HN 0.538 nan 8.280 nan 0.000 0.455 237 L N 6.207 127.324 121.223 -0.177 0.000 2.317 237 L HA 0.598 4.937 4.340 -0.002 0.000 0.281 237 L C -0.664 175.874 176.870 -0.552 0.000 1.024 237 L CA -0.533 54.014 54.840 -0.489 0.000 0.810 237 L CB 1.842 43.662 42.059 -0.397 0.000 1.240 237 L HN 0.608 nan 8.230 nan 0.000 0.427 238 D N 0.343 120.326 120.400 -0.695 0.000 2.692 238 D HA 0.094 4.733 4.640 -0.002 0.000 0.290 238 D C -1.644 174.572 176.300 -0.139 0.000 1.281 238 D CA -0.506 53.329 54.000 -0.275 0.000 0.804 238 D CB 2.205 42.802 40.800 -0.339 0.000 1.331 238 D HN 0.430 nan 8.370 nan 0.000 0.432 239 D N 1.165 121.627 120.400 0.103 0.000 2.359 239 D HA 0.199 4.838 4.640 -0.002 0.000 0.250 239 D C 0.303 176.589 176.300 -0.022 0.000 1.264 239 D CA 0.240 54.285 54.000 0.076 0.000 0.911 239 D CB -0.052 40.814 40.800 0.109 0.000 1.056 239 D HN 0.303 nan 8.370 nan 0.000 0.499 240 L N 3.056 124.227 121.223 -0.088 0.000 2.959 240 L HA 0.452 4.790 4.340 -0.002 0.000 0.259 240 L C 1.136 177.937 176.870 -0.115 0.000 1.185 240 L CA -0.142 54.633 54.840 -0.110 0.000 0.998 240 L CB -0.143 41.814 42.059 -0.169 0.000 1.337 240 L HN 0.643 nan 8.230 nan 0.000 0.555 241 G N 0.336 109.083 108.800 -0.087 0.000 2.655 241 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.680 241 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.680 241 G C -0.553 174.293 174.900 -0.090 0.000 1.302 241 G CA -0.959 44.085 45.100 -0.093 0.000 0.872 241 G HN -0.022 nan 8.290 nan 0.000 0.540 242 L N -0.275 120.899 121.223 -0.082 0.000 2.473 242 L HA 0.247 4.586 4.340 -0.002 0.000 0.265 242 L C 2.107 178.947 176.870 -0.051 0.000 1.243 242 L CA 0.283 55.097 54.840 -0.044 0.000 0.822 242 L CB 0.249 42.284 42.059 -0.039 0.000 1.101 242 L HN 0.852 nan 8.230 nan 0.000 0.507 243 H N 0.810 119.834 119.070 -0.077 0.000 2.289 243 H HA -0.180 4.375 4.556 -0.002 0.000 0.294 243 H C 1.486 176.801 175.328 -0.023 0.000 1.095 243 H CA 2.341 58.376 56.048 -0.023 0.000 1.256 243 H CB 0.186 29.945 29.762 -0.005 0.000 1.359 243 H HN 0.489 nan 8.280 nan 0.000 0.487 244 N N 0.258 118.905 118.700 -0.088 0.000 2.370 244 N HA -0.051 4.688 4.740 -0.002 0.000 0.198 244 N C 0.113 175.150 175.510 -0.790 0.000 1.156 244 N CA 0.501 53.348 53.050 -0.339 0.000 0.839 244 N CB 0.305 38.764 38.487 -0.048 0.000 0.989 244 N HN 0.514 nan 8.380 nan 0.000 0.468 245 D N -0.727 119.317 120.400 -0.593 0.000 2.389 245 D HA 0.064 4.703 4.640 -0.002 0.000 0.206 245 D C 1.929 177.860 176.300 -0.614 0.000 1.055 245 D CA 0.114 53.757 54.000 -0.594 0.000 0.856 245 D CB 0.568 41.179 40.800 -0.316 0.000 0.957 245 D HN -0.061 nan 8.370 nan 0.000 0.509 246 V N 1.415 120.992 119.914 -0.562 0.000 2.332 246 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 246 V C 2.133 178.045 176.094 -0.304 0.000 1.055 246 V CA 1.690 63.793 62.300 -0.328 0.000 1.038 246 V CB -0.862 30.861 31.823 -0.166 0.000 0.651 246 V HN 0.334 nan 8.190 nan 0.000 0.450 247 Y N 0.421 120.489 120.300 -0.386 0.000 2.578 247 Y HA 0.159 4.708 4.550 -0.002 0.000 0.297 247 Y C 1.732 177.425 175.900 -0.344 0.000 1.176 247 Y CA 0.181 58.036 58.100 -0.409 0.000 1.315 247 Y CB -0.777 37.112 38.460 -0.951 0.000 1.031 247 Y HN 0.183 nan 8.280 nan 0.000 0.524 248 K N 0.327 120.508 120.400 -0.366 0.000 2.358 248 K HA 0.061 4.379 4.320 -0.002 0.000 0.200 248 K C 0.076 176.579 176.600 -0.162 0.000 1.030 248 K CA -0.204 55.938 56.287 -0.241 0.000 1.097 248 K CB 0.236 32.556 32.500 -0.301 0.000 0.862 248 K HN 0.139 nan 8.250 nan 0.000 0.534 249 N N 0.926 119.547 118.700 -0.131 0.000 2.488 249 N HA 0.017 4.756 4.740 -0.002 0.000 0.274 249 N C 0.832 176.334 175.510 -0.013 0.000 1.111 249 N CA 0.117 53.123 53.050 -0.073 0.000 0.974 249 N CB 1.561 40.008 38.487 -0.066 0.000 1.089 249 N HN 0.192 nan 8.380 nan 0.000 0.465 250 G N 3.463 112.256 108.800 -0.011 0.000 2.448 250 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 250 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 250 G C 1.371 176.306 174.900 0.058 0.000 1.127 250 G CA 0.640 45.745 45.100 0.010 0.000 0.766 250 G HN 0.628 nan 8.290 nan 0.000 0.552 251 K N 0.020 120.473 120.400 0.088 0.000 2.148 251 K HA 0.016 4.335 4.320 -0.002 0.000 0.204 251 K C 2.498 179.248 176.600 0.251 0.000 1.050 251 K CA 0.814 57.202 56.287 0.169 0.000 0.942 251 K CB -0.128 32.496 32.500 0.208 0.000 0.724 251 K HN 0.250 nan 8.250 nan 0.000 0.446 252 V N 1.484 121.522 119.914 0.207 0.000 2.358 252 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 252 V C 2.415 178.641 176.094 0.220 0.000 1.047 252 V CA 1.956 64.408 62.300 0.252 0.000 1.035 252 V CB -0.689 31.243 31.823 0.182 0.000 0.658 252 V HN 0.316 nan 8.190 nan 0.000 0.452 253 A N 0.042 122.946 122.820 0.139 0.000 1.883 253 A HA -0.310 4.009 4.320 -0.002 0.000 0.217 253 A C 2.343 179.997 177.584 0.116 0.000 1.186 253 A CA 2.447 54.545 52.037 0.101 0.000 0.624 253 A CB -0.554 18.468 19.000 0.037 0.000 0.822 253 A HN 0.522 nan 8.150 nan 0.000 0.444 254 K N -1.910 118.563 120.400 0.122 0.000 2.057 254 K HA -0.214 4.104 4.320 -0.002 0.000 0.207 254 K C 1.942 178.626 176.600 0.140 0.000 1.049 254 K CA 1.785 58.151 56.287 0.132 0.000 0.931 254 K CB -0.403 32.161 32.500 0.107 0.000 0.714 254 K HN 0.537 nan 8.250 nan 0.000 0.440 255 Y N 1.356 121.683 120.300 0.045 0.000 2.128 255 Y HA -0.227 4.321 4.550 -0.002 0.000 0.284 255 Y C 1.731 177.616 175.900 -0.024 0.000 1.154 255 Y CA 1.822 59.923 58.100 0.002 0.000 1.149 255 Y CB -0.079 38.412 38.460 0.051 0.000 0.976 255 Y HN 0.034 nan 8.280 nan 0.000 0.505 256 I N -1.191 119.345 120.570 -0.055 0.000 2.163 256 I HA -0.294 3.875 4.170 -0.002 0.000 0.240 256 I C 2.233 178.189 176.117 -0.269 0.000 1.081 256 I CA 1.619 62.661 61.300 -0.429 0.000 1.353 256 I CB -0.621 37.112 38.000 -0.445 0.000 1.054 256 I HN 0.247 nan 8.210 nan 0.000 0.407 257 F N 2.273 122.109 119.950 -0.190 0.000 2.102 257 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 257 F C 2.095 177.825 175.800 -0.117 0.000 1.105 257 F CA 1.836 59.762 58.000 -0.124 0.000 1.239 257 F CB -0.360 38.598 39.000 -0.070 0.000 0.991 257 F HN 0.088 nan 8.300 nan 0.000 0.474 258 D N -0.179 120.124 120.400 -0.161 0.000 2.264 258 D HA -0.135 4.504 4.640 -0.002 0.000 0.208 258 D C 1.418 177.549 176.300 -0.281 0.000 0.966 258 D CA 0.859 54.715 54.000 -0.239 0.000 0.864 258 D CB -0.442 40.296 40.800 -0.105 0.000 0.933 258 D HN 0.406 nan 8.370 nan 0.000 0.499 259 N N 0.174 118.694 118.700 -0.300 0.000 2.336 259 N HA 0.083 4.821 4.740 -0.002 0.000 0.189 259 N C 0.114 175.584 175.510 -0.066 0.000 1.113 259 N CA 0.011 52.942 53.050 -0.199 0.000 0.858 259 N CB 1.148 39.441 38.487 -0.324 0.000 0.970 259 N HN 0.216 nan 8.380 nan 0.000 0.471 260 I N 2.108 122.583 120.570 -0.159 0.000 2.268 260 I HA 0.157 4.326 4.170 -0.002 0.000 0.290 260 I C 0.151 176.164 176.117 -0.174 0.000 1.125 260 I CA -0.372 60.865 61.300 -0.105 0.000 1.236 260 I CB -0.063 37.866 38.000 -0.119 0.000 1.469 260 I HN 0.101 nan 8.210 nan 0.000 0.512 261 C N 0.000 119.241 119.300 -0.099 0.000 2.653 261 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 261 C CA 0.000 58.961 59.018 -0.095 0.000 1.963 261 C CB 0.000 27.660 27.740 -0.134 0.000 2.134 261 C HN 0.000 nan 8.230 nan 0.000 0.568