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 1dxf_1_A DATA FIRST_RESID 4 DATA SEQUENCE DVFPNKFKAA LAAKQVQIGC WSALSNPIST EVLGLAGFDW LVLDGEHAPN DATA SEQUENCE DISTFIPQLX ALKGSASAPV VRVPTNEPVI IKRLLDIGFY NFLIPFVETK DATA SEQUENCE EEAELAVAST RYPPEGIRGV SVSHRANXFG TVADYFAQSN KNITILVQIE DATA SEQUENCE SQQGVDNVDA IAATEGVDGI FVGPSDLAAA LGHLGNASHP DVQKAIQHIF DATA SEQUENCE NRASAHGKPS GILAPVEADA RRYLEWGATF VAVGSDLGVF RSATQKLADT DATA SEQUENCE FKK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.205 176.300 -0.158 0.000 2.045 4 D CA 0.000 53.946 54.000 -0.090 0.000 0.868 4 D CB 0.000 40.746 40.800 -0.089 0.000 0.688 5 V N 0.568 120.288 119.914 -0.324 0.000 2.725 5 V HA 0.199 4.319 4.120 -0.001 0.000 0.247 5 V C 0.213 176.032 176.094 -0.458 0.000 1.058 5 V CA 0.983 62.951 62.300 -0.554 0.000 1.080 5 V CB -0.066 31.195 31.823 -0.937 0.000 0.713 5 V HN 0.185 nan 8.190 nan 0.000 0.465 6 F N 0.979 120.850 119.950 -0.133 0.000 2.492 6 F HA 0.621 5.148 4.527 -0.001 0.000 0.327 6 F C -2.038 173.725 175.800 -0.061 0.000 1.079 6 F CA -3.845 54.093 58.000 -0.105 0.000 0.967 6 F CB 0.270 39.229 39.000 -0.068 0.000 1.169 6 F HN -0.089 nan 8.300 nan 0.000 0.472 7 P HA 0.087 nan 4.420 nan 0.000 0.277 7 P C -0.559 176.804 177.300 0.106 0.000 1.240 7 P CA -0.442 62.732 63.100 0.123 0.000 0.798 7 P CB 0.821 32.546 31.700 0.041 0.000 0.979 8 N N 2.214 120.972 118.700 0.098 0.000 2.399 8 N HA -0.040 4.700 4.740 -0.001 0.000 0.284 8 N C 0.923 176.477 175.510 0.073 0.000 1.283 8 N CA 0.334 53.439 53.050 0.092 0.000 0.972 8 N CB 0.089 38.635 38.487 0.099 0.000 1.328 8 N HN 0.283 nan 8.380 nan 0.000 0.486 9 K N 2.340 122.791 120.400 0.085 0.000 2.097 9 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 9 K C 1.420 178.082 176.600 0.105 0.000 1.049 9 K CA 1.069 57.403 56.287 0.078 0.000 0.933 9 K CB -0.092 32.458 32.500 0.082 0.000 0.717 9 K HN 0.453 nan 8.250 nan 0.000 0.442 10 F N 2.392 122.339 119.950 -0.005 0.000 2.102 10 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 10 F C 2.147 177.899 175.800 -0.080 0.000 1.105 10 F CA 1.528 59.509 58.000 -0.032 0.000 1.239 10 F CB -0.126 38.864 39.000 -0.016 0.000 0.991 10 F HN -0.176 nan 8.300 nan 0.000 0.474 11 K N 0.047 120.381 120.400 -0.109 0.000 2.152 11 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 11 K C 2.120 178.579 176.600 -0.236 0.000 1.048 11 K CA 1.136 57.281 56.287 -0.236 0.000 0.933 11 K CB -0.331 32.121 32.500 -0.080 0.000 0.721 11 K HN 0.354 nan 8.250 nan 0.000 0.447 12 A N 0.755 123.490 122.820 -0.143 0.000 1.898 12 A HA 0.017 4.337 4.320 -0.001 0.000 0.214 12 A C 2.268 179.771 177.584 -0.135 0.000 1.183 12 A CA 1.392 53.363 52.037 -0.111 0.000 0.622 12 A CB -0.577 18.392 19.000 -0.052 0.000 0.824 12 A HN 0.415 nan 8.150 nan 0.000 0.444 13 A N 0.027 122.755 122.820 -0.155 0.000 1.902 13 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 13 A C 2.150 179.605 177.584 -0.214 0.000 1.181 13 A CA 1.519 53.472 52.037 -0.140 0.000 0.623 13 A CB -0.637 18.308 19.000 -0.093 0.000 0.818 13 A HN 0.470 nan 8.150 nan 0.000 0.443 14 L N -0.881 120.106 121.223 -0.394 0.000 2.046 14 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 14 L C 3.118 179.847 176.870 -0.234 0.000 1.077 14 L CA 1.070 55.666 54.840 -0.407 0.000 0.747 14 L CB -0.606 41.051 42.059 -0.669 0.000 0.896 14 L HN 0.453 nan 8.230 nan 0.000 0.432 15 A N 0.155 122.854 122.820 -0.202 0.000 1.877 15 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 15 A C 2.250 179.783 177.584 -0.085 0.000 1.186 15 A CA 1.640 53.600 52.037 -0.127 0.000 0.620 15 A CB -0.652 18.282 19.000 -0.111 0.000 0.822 15 A HN 0.385 nan 8.150 nan 0.000 0.443 16 A N -0.817 121.956 122.820 -0.079 0.000 2.265 16 A HA 0.279 4.598 4.320 -0.001 0.000 0.213 16 A C 0.822 178.384 177.584 -0.037 0.000 1.255 16 A CA 0.525 52.534 52.037 -0.047 0.000 0.862 16 A CB -0.805 18.173 19.000 -0.036 0.000 0.852 16 A HN 0.511 nan 8.150 nan 0.000 0.484 17 K N -0.004 120.365 120.400 -0.052 0.000 3.078 17 K HA -0.234 4.086 4.320 -0.001 0.000 0.261 17 K C -0.381 176.216 176.600 -0.005 0.000 0.947 17 K CA 0.917 57.187 56.287 -0.028 0.000 0.702 17 K CB -1.458 31.037 32.500 -0.009 0.000 1.318 17 K HN 0.819 nan 8.250 nan 0.000 0.473 18 Q N 0.005 119.797 119.800 -0.014 0.000 2.312 18 Q HA 0.312 4.652 4.340 -0.001 0.000 0.236 18 Q C 0.272 176.304 176.000 0.053 0.000 0.965 18 Q CA -0.705 55.110 55.803 0.021 0.000 0.894 18 Q CB 1.247 29.997 28.738 0.020 0.000 1.225 18 Q HN 0.029 nan 8.270 nan 0.000 0.478 19 V N 3.019 122.985 119.914 0.087 0.000 2.439 19 V HA -0.007 4.113 4.120 -0.001 0.000 0.271 19 V C -0.147 176.067 176.094 0.201 0.000 1.040 19 V CA 0.068 62.450 62.300 0.137 0.000 1.002 19 V CB 0.639 32.540 31.823 0.130 0.000 1.000 19 V HN 0.599 nan 8.190 nan 0.000 0.477 20 Q N 4.946 124.914 119.800 0.281 0.000 2.368 20 Q HA 0.459 4.798 4.340 -0.001 0.000 0.263 20 Q C -0.684 175.763 176.000 0.744 0.000 1.009 20 Q CA -0.582 55.488 55.803 0.445 0.000 0.818 20 Q CB 2.060 30.980 28.738 0.304 0.000 1.239 20 Q HN 0.491 nan 8.270 nan 0.000 0.464 21 I N 2.412 123.357 120.570 0.626 0.000 2.301 21 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 21 I C 0.832 177.225 176.117 0.460 0.000 1.046 21 I CA 0.009 61.635 61.300 0.543 0.000 1.282 21 I CB 0.535 38.749 38.000 0.357 0.000 1.409 21 I HN 0.451 nan 8.210 nan 0.000 0.484 22 G N 5.071 113.870 108.800 -0.003 0.000 2.644 22 G HA2 0.584 4.543 3.960 -0.001 0.000 0.307 22 G HA3 0.584 4.543 3.960 -0.001 0.000 0.307 22 G C -1.484 172.937 174.900 -0.798 0.000 1.250 22 G CA -0.365 44.138 45.100 -0.995 0.000 0.996 22 G HN 0.620 nan 8.290 nan 0.000 0.489 23 C N -0.231 118.448 119.300 -1.035 0.000 2.797 23 C HA 0.736 5.196 4.460 -0.001 0.000 0.306 23 C C -0.697 174.012 174.990 -0.469 0.000 1.207 23 C CA -0.985 57.505 59.018 -0.880 0.000 1.507 23 C CB 0.775 27.542 27.740 -1.623 0.000 2.028 23 C HN 0.707 nan 8.230 nan 0.000 0.475 24 W N 2.976 124.014 121.300 -0.437 0.000 2.313 24 W HA 0.502 5.162 4.660 -0.001 0.000 0.328 24 W C 0.069 176.468 176.519 -0.201 0.000 1.197 24 W CA 0.164 57.348 57.345 -0.269 0.000 1.235 24 W CB 1.835 31.198 29.460 -0.161 0.000 1.158 24 W HN 0.695 nan 8.180 nan 0.000 0.578 25 S N 2.222 117.863 115.700 -0.098 0.000 2.561 25 S HA 0.632 5.102 4.470 -0.001 0.000 0.303 25 S C -0.036 174.578 174.600 0.023 0.000 1.110 25 S CA -0.020 58.152 58.200 -0.046 0.000 1.034 25 S CB 1.470 64.612 63.200 -0.097 0.000 1.010 25 S HN 0.552 nan 8.310 nan 0.000 0.482 26 A N 4.529 127.384 122.820 0.059 0.000 2.606 26 A HA 0.365 4.684 4.320 -0.001 0.000 0.230 26 A C 1.205 178.800 177.584 0.019 0.000 1.279 26 A CA -0.129 51.951 52.037 0.072 0.000 1.010 26 A CB -0.209 18.875 19.000 0.139 0.000 1.271 26 A HN 0.725 nan 8.150 nan 0.000 0.584 27 L N 0.418 121.633 121.223 -0.013 0.000 2.549 27 L HA -0.071 4.269 4.340 -0.001 0.000 0.230 27 L C 0.767 177.602 176.870 -0.058 0.000 1.162 27 L CA 0.803 55.613 54.840 -0.051 0.000 0.834 27 L CB -0.386 41.609 42.059 -0.108 0.000 0.947 27 L HN 0.371 nan 8.230 nan 0.000 0.452 28 S N 1.544 117.212 115.700 -0.054 0.000 3.559 28 S HA -0.181 4.289 4.470 -0.001 0.000 0.369 28 S C -0.048 174.506 174.600 -0.077 0.000 0.987 28 S CA 0.908 59.060 58.200 -0.079 0.000 1.187 28 S CB -1.845 61.298 63.200 -0.096 0.000 0.914 28 S HN 0.851 nan 8.310 nan 0.000 0.480 29 N N -1.668 116.994 118.700 -0.063 0.000 2.504 29 N HA 0.295 5.035 4.740 -0.001 0.000 0.268 29 N C -2.702 172.782 175.510 -0.044 0.000 1.184 29 N CA -1.750 51.266 53.050 -0.057 0.000 0.875 29 N CB 1.799 40.249 38.487 -0.062 0.000 1.630 29 N HN -0.005 nan 8.380 nan 0.000 0.486 30 P HA -0.075 nan 4.420 nan 0.000 0.218 30 P C 1.479 178.762 177.300 -0.029 0.000 1.149 30 P CA 0.701 63.785 63.100 -0.026 0.000 0.817 30 P CB 0.428 32.115 31.700 -0.022 0.000 0.785 31 I N 1.404 121.952 120.570 -0.036 0.000 2.133 31 I HA -0.173 3.996 4.170 -0.001 0.000 0.238 31 I C 2.696 178.786 176.117 -0.044 0.000 1.074 31 I CA 2.284 63.562 61.300 -0.037 0.000 1.342 31 I CB -2.061 35.915 38.000 -0.041 0.000 1.053 31 I HN 0.125 nan 8.210 nan 0.000 0.404 32 S N -0.413 115.247 115.700 -0.067 0.000 2.406 32 S HA -0.102 4.367 4.470 -0.001 0.000 0.228 32 S C 1.934 176.503 174.600 -0.051 0.000 1.020 32 S CA 1.384 59.535 58.200 -0.082 0.000 0.965 32 S CB -0.902 62.208 63.200 -0.151 0.000 0.798 32 S HN 0.392 nan 8.310 nan 0.000 0.488 33 T N 1.989 116.518 114.554 -0.042 0.000 2.915 33 T HA -0.015 4.334 4.350 -0.001 0.000 0.269 33 T C 1.681 176.376 174.700 -0.009 0.000 1.071 33 T CA 1.446 63.531 62.100 -0.024 0.000 1.132 33 T CB -0.309 68.548 68.868 -0.019 0.000 0.878 33 T HN 0.714 nan 8.240 nan 0.000 0.479 34 E N 0.566 120.759 120.200 -0.011 0.000 2.106 34 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 34 E C 2.048 178.652 176.600 0.008 0.000 0.984 34 E CA 0.758 57.157 56.400 -0.002 0.000 0.806 34 E CB -0.005 29.691 29.700 -0.006 0.000 0.750 34 E HN 0.255 nan 8.360 nan 0.000 0.458 35 V N 1.176 121.093 119.914 0.005 0.000 2.427 35 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 35 V C 2.370 178.489 176.094 0.041 0.000 1.051 35 V CA 1.301 63.612 62.300 0.018 0.000 1.048 35 V CB -0.431 31.399 31.823 0.011 0.000 0.666 35 V HN 0.342 nan 8.190 nan 0.000 0.456 36 L N 1.653 122.900 121.223 0.040 0.000 2.079 36 L HA -0.053 4.286 4.340 -0.001 0.000 0.210 36 L C 2.260 179.197 176.870 0.112 0.000 1.081 36 L CA 2.327 57.215 54.840 0.080 0.000 0.752 36 L CB -1.172 40.906 42.059 0.033 0.000 0.896 36 L HN 0.288 nan 8.230 nan 0.000 0.433 37 G N -1.001 107.839 108.800 0.067 0.000 2.559 37 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.216 37 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.216 37 G C 1.443 176.382 174.900 0.064 0.000 1.126 37 G CA 0.745 45.886 45.100 0.068 0.000 0.778 37 G HN 0.466 nan 8.290 nan 0.000 0.543 38 L N 0.140 121.396 121.223 0.055 0.000 2.375 38 L HA 0.172 4.512 4.340 -0.001 0.000 0.215 38 L C 3.183 180.064 176.870 0.018 0.000 1.108 38 L CA 0.490 55.350 54.840 0.033 0.000 0.830 38 L CB -0.213 41.861 42.059 0.025 0.000 0.959 38 L HN 0.222 nan 8.230 nan 0.000 0.457 39 A N 0.480 123.324 122.820 0.040 0.000 1.948 39 A HA -0.086 4.233 4.320 -0.001 0.000 0.220 39 A C 1.966 179.432 177.584 -0.195 0.000 1.177 39 A CA 1.805 53.810 52.037 -0.053 0.000 0.636 39 A CB -0.714 18.314 19.000 0.047 0.000 0.815 39 A HN 0.568 nan 8.150 nan 0.000 0.449 40 G N -3.511 105.226 108.800 -0.105 0.000 2.168 40 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.197 40 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.197 40 G C 0.053 174.888 174.900 -0.107 0.000 0.997 40 G CA -0.102 44.932 45.100 -0.110 0.000 0.658 40 G HN 0.342 nan 8.290 nan 0.000 0.513 41 F N 1.565 121.534 119.950 0.031 0.000 2.545 41 F HA 0.285 4.812 4.527 -0.001 0.000 0.348 41 F C 1.646 177.503 175.800 0.094 0.000 1.163 41 F CA 0.571 58.594 58.000 0.038 0.000 1.331 41 F CB 0.522 39.497 39.000 -0.042 0.000 1.138 41 F HN -0.029 nan 8.300 nan 0.000 0.602 42 D N 0.654 121.298 120.400 0.407 0.000 2.234 42 D HA -0.077 4.563 4.640 -0.001 0.000 0.205 42 D C -0.113 176.456 176.300 0.449 0.000 0.962 42 D CA 1.213 55.473 54.000 0.434 0.000 0.855 42 D CB 0.148 41.282 40.800 0.557 0.000 0.951 42 D HN 0.451 nan 8.370 nan 0.000 0.500 43 W N 0.299 121.639 121.300 0.065 0.000 3.479 43 W HA 0.548 5.208 4.660 -0.001 0.000 0.304 43 W C -2.122 174.322 176.519 -0.124 0.000 1.243 43 W CA -1.146 56.090 57.345 -0.183 0.000 1.202 43 W CB 0.102 29.312 29.460 -0.417 0.000 1.346 43 W HN -0.375 nan 8.180 nan 0.000 0.539 44 L N 2.877 124.003 121.223 -0.162 0.000 2.356 44 L HA 0.487 4.827 4.340 -0.001 0.000 0.277 44 L C -0.210 176.460 176.870 -0.334 0.000 0.996 44 L CA -1.194 53.455 54.840 -0.318 0.000 0.822 44 L CB 2.063 44.008 42.059 -0.189 0.000 1.256 44 L HN 0.174 nan 8.230 nan 0.000 0.413 45 V N 5.159 124.734 119.914 -0.565 0.000 2.353 45 V HA 0.202 4.321 4.120 -0.001 0.000 0.264 45 V C 0.415 176.135 176.094 -0.623 0.000 1.049 45 V CA -0.264 61.599 62.300 -0.729 0.000 0.896 45 V CB 1.090 32.004 31.823 -1.514 0.000 1.025 45 V HN 0.509 nan 8.190 nan 0.000 0.475 46 L N 4.487 125.494 121.223 -0.360 0.000 2.385 46 L HA 0.252 4.592 4.340 -0.001 0.000 0.285 46 L C 0.475 177.277 176.870 -0.114 0.000 1.125 46 L CA -0.296 54.476 54.840 -0.113 0.000 0.890 46 L CB 0.173 42.330 42.059 0.163 0.000 1.251 46 L HN 0.556 nan 8.230 nan 0.000 0.445 47 D N 2.735 123.042 120.400 -0.155 0.000 2.389 47 D HA 0.057 4.697 4.640 -0.001 0.000 0.263 47 D C 1.016 177.392 176.300 0.127 0.000 1.255 47 D CA 0.247 54.222 54.000 -0.040 0.000 0.914 47 D CB 1.522 42.389 40.800 0.111 0.000 1.116 47 D HN 0.587 nan 8.370 nan 0.000 0.502 48 G N 3.150 112.050 108.800 0.167 0.000 3.233 48 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.234 48 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.234 48 G C 0.936 175.895 174.900 0.098 0.000 1.137 48 G CA -0.194 45.056 45.100 0.250 0.000 0.763 48 G HN 0.553 nan 8.290 nan 0.000 0.549 49 E N -0.597 119.645 120.200 0.071 0.000 2.228 49 E HA 0.040 4.390 4.350 -0.001 0.000 0.197 49 E C 1.010 177.507 176.600 -0.173 0.000 0.909 49 E CA -0.106 56.273 56.400 -0.035 0.000 0.911 49 E CB 0.280 29.972 29.700 -0.013 0.000 0.887 49 E HN 0.365 nan 8.360 nan 0.000 0.481 50 H N -0.546 118.612 119.070 0.146 0.000 2.672 50 H HA 0.434 4.990 4.556 -0.001 0.000 0.277 50 H C -0.448 174.943 175.328 0.104 0.000 1.074 50 H CA 0.425 56.548 56.048 0.126 0.000 1.173 50 H CB 1.280 31.127 29.762 0.140 0.000 1.558 50 H HN 0.064 nan 8.280 nan 0.000 0.539 51 A N 1.957 124.872 122.820 0.159 0.000 2.365 51 A HA 0.419 4.738 4.320 -0.001 0.000 0.318 51 A C -2.233 175.360 177.584 0.016 0.000 1.091 51 A CA -1.671 50.424 52.037 0.097 0.000 0.763 51 A CB 1.331 20.392 19.000 0.103 0.000 1.248 51 A HN -0.116 nan 8.150 nan 0.000 0.442 52 P HA 0.017 nan 4.420 nan 0.000 0.238 52 P C -0.739 176.481 177.300 -0.133 0.000 1.649 52 P CA 0.282 63.350 63.100 -0.054 0.000 0.960 52 P CB -0.434 31.245 31.700 -0.035 0.000 1.911 53 N N 2.045 120.623 118.700 -0.202 0.000 2.417 53 N HA 0.312 5.052 4.740 -0.001 0.000 0.300 53 N C -0.148 175.014 175.510 -0.579 0.000 1.102 53 N CA -0.051 52.710 53.050 -0.482 0.000 0.886 53 N CB 1.920 40.024 38.487 -0.638 0.000 1.203 53 N HN 0.237 nan 8.380 nan 0.000 0.496 54 D N -0.617 119.339 120.400 -0.740 0.000 2.752 54 D HA 0.321 4.961 4.640 -0.001 0.000 0.313 54 D C 1.289 177.426 176.300 -0.271 0.000 1.225 54 D CA -0.652 53.116 54.000 -0.387 0.000 0.976 54 D CB 0.607 41.320 40.800 -0.145 0.000 1.443 54 D HN 0.073 nan 8.370 nan 0.000 0.515 55 I N 0.393 121.026 120.570 0.105 0.000 2.151 55 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 55 I C 2.239 178.417 176.117 0.101 0.000 1.080 55 I CA 2.188 63.625 61.300 0.229 0.000 1.339 55 I CB -1.547 36.550 38.000 0.163 0.000 1.039 55 I HN 0.598 nan 8.210 nan 0.000 0.409 56 S N 0.351 116.058 115.700 0.011 0.000 2.419 56 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 56 S C 1.859 176.435 174.600 -0.040 0.000 1.019 56 S CA 1.783 59.977 58.200 -0.011 0.000 0.982 56 S CB -1.049 62.136 63.200 -0.025 0.000 0.789 56 S HN 0.674 nan 8.310 nan 0.000 0.490 57 T N -2.256 112.226 114.554 -0.120 0.000 3.040 57 T HA 0.271 4.621 4.350 -0.001 0.000 0.252 57 T C 1.384 176.050 174.700 -0.057 0.000 1.064 57 T CA -0.081 61.938 62.100 -0.135 0.000 1.110 57 T CB -0.578 68.152 68.868 -0.230 0.000 0.921 57 T HN 0.212 nan 8.240 nan 0.000 0.480 58 F N 2.106 122.074 119.950 0.029 0.000 2.095 58 F HA 0.168 4.694 4.527 -0.001 0.000 0.298 58 F C 2.246 178.007 175.800 -0.064 0.000 1.104 58 F CA 0.079 58.110 58.000 0.051 0.000 1.232 58 F CB -0.793 38.321 39.000 0.189 0.000 0.987 58 F HN 0.139 nan 8.300 nan 0.000 0.475 59 I N -0.175 120.473 120.570 0.130 0.000 2.179 59 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 59 I C -0.393 175.719 176.117 -0.008 0.000 1.088 59 I CA 1.406 62.711 61.300 0.009 0.000 1.357 59 I CB -1.813 36.201 38.000 0.024 0.000 1.051 59 I HN 0.073 nan 8.210 nan 0.000 0.409 60 P HA -0.175 nan 4.420 nan 0.000 0.215 60 P C 1.503 178.797 177.300 -0.009 0.000 1.153 60 P CA 1.407 64.503 63.100 -0.005 0.000 0.853 60 P CB -0.040 31.655 31.700 -0.009 0.000 0.788 61 Q N -1.098 118.706 119.800 0.007 0.000 2.119 61 Q HA -0.051 4.289 4.340 -0.001 0.000 0.201 61 Q C 1.113 177.100 176.000 -0.021 0.000 0.972 61 Q CA 0.564 56.373 55.803 0.010 0.000 0.847 61 Q CB -0.428 28.346 28.738 0.059 0.000 0.903 61 Q HN 0.291 nan 8.270 nan 0.000 0.433 65 L N 1.160 122.372 121.223 -0.019 0.000 2.554 65 L HA 0.119 4.459 4.340 -0.001 0.000 0.226 65 L C 0.335 177.199 176.870 -0.011 0.000 1.137 65 L CA 0.323 55.155 54.840 -0.013 0.000 0.863 65 L CB -0.201 41.845 42.059 -0.021 0.000 0.985 65 L HN 0.225 nan 8.230 nan 0.000 0.451 66 K N 0.577 120.968 120.400 -0.016 0.000 2.489 66 K HA 0.161 4.480 4.320 -0.001 0.000 0.278 66 K C 1.159 177.757 176.600 -0.002 0.000 1.000 66 K CA 0.745 57.026 56.287 -0.010 0.000 1.012 66 K CB 0.237 32.730 32.500 -0.011 0.000 0.903 66 K HN 0.216 nan 8.250 nan 0.000 0.485 67 G N 1.209 110.010 108.800 0.002 0.000 2.143 67 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.249 67 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.249 67 G C 0.066 174.973 174.900 0.012 0.000 0.981 67 G CA 0.432 45.535 45.100 0.005 0.000 0.665 67 G HN 0.602 nan 8.290 nan 0.000 0.528 68 S N -0.576 115.133 115.700 0.015 0.000 2.565 68 S HA 0.781 5.250 4.470 -0.001 0.000 0.290 68 S C 1.534 176.154 174.600 0.033 0.000 1.150 68 S CA 0.492 58.707 58.200 0.025 0.000 1.058 68 S CB 1.573 64.788 63.200 0.026 0.000 1.032 68 S HN 1.517 nan 8.310 nan 0.000 0.510 69 A N 3.499 126.345 122.820 0.044 0.000 1.968 69 A HA 0.179 4.499 4.320 -0.001 0.000 0.217 69 A C 1.154 178.783 177.584 0.074 0.000 1.169 69 A CA 0.648 52.719 52.037 0.058 0.000 0.638 69 A CB -0.885 18.151 19.000 0.061 0.000 0.812 69 A HN 0.784 nan 8.150 nan 0.000 0.446 70 S N 0.589 116.335 115.700 0.078 0.000 2.546 70 S HA 0.386 4.856 4.470 -0.001 0.000 0.290 70 S C 0.332 174.944 174.600 0.021 0.000 1.290 70 S CA 0.107 58.356 58.200 0.082 0.000 1.069 70 S CB 0.638 63.892 63.200 0.090 0.000 0.846 70 S HN 0.691 nan 8.310 nan 0.000 0.495 71 A N 5.462 128.257 122.820 -0.042 0.000 2.354 71 A HA 0.521 4.841 4.320 -0.001 0.000 0.281 71 A C -2.563 174.914 177.584 -0.178 0.000 1.174 71 A CA -1.663 50.273 52.037 -0.167 0.000 0.828 71 A CB -0.081 18.613 19.000 -0.509 0.000 1.099 71 A HN 0.446 nan 8.150 nan 0.000 0.516 72 P HA 0.348 nan 4.420 nan 0.000 0.282 72 P C -0.909 176.372 177.300 -0.033 0.000 1.262 72 P CA -0.005 63.078 63.100 -0.029 0.000 0.773 72 P CB 1.207 32.908 31.700 0.001 0.000 0.879 73 V N 4.847 124.688 119.914 -0.122 0.000 2.540 73 V HA 0.363 4.482 4.120 -0.001 0.000 0.302 73 V C -0.016 175.759 176.094 -0.531 0.000 1.035 73 V CA -0.872 61.269 62.300 -0.265 0.000 0.873 73 V CB 2.326 34.051 31.823 -0.164 0.000 0.992 73 V HN 0.262 nan 8.190 nan 0.000 0.428 74 V N 5.568 124.869 119.914 -1.022 0.000 2.472 74 V HA 0.574 4.694 4.120 -0.001 0.000 0.290 74 V C 0.100 175.712 176.094 -0.803 0.000 1.037 74 V CA -0.593 60.879 62.300 -1.381 0.000 0.908 74 V CB 1.548 31.709 31.823 -2.770 0.000 0.985 74 V HN 0.872 nan 8.190 nan 0.000 0.454 75 R N 5.874 126.053 120.500 -0.535 0.000 2.280 75 R HA 0.338 4.678 4.340 -0.001 0.000 0.326 75 R C -0.423 175.783 176.300 -0.156 0.000 1.080 75 R CA -0.296 55.641 56.100 -0.271 0.000 1.002 75 R CB 0.954 31.143 30.300 -0.184 0.000 1.136 75 R HN 0.797 nan 8.270 nan 0.000 0.509 76 V N 3.170 123.012 119.914 -0.120 0.000 3.061 76 V HA 0.091 4.210 4.120 -0.001 0.000 0.306 76 V C -1.431 174.684 176.094 0.036 0.000 1.118 76 V CA -0.878 61.406 62.300 -0.027 0.000 1.231 76 V CB 0.514 32.364 31.823 0.045 0.000 0.956 76 V HN 0.560 nan 8.190 nan 0.000 0.499 77 P HA 0.047 nan 4.420 nan 0.000 0.223 77 P C 0.591 177.930 177.300 0.066 0.000 1.151 77 P CA 1.265 64.394 63.100 0.048 0.000 0.787 77 P CB 0.259 31.986 31.700 0.045 0.000 0.788 78 T N -1.505 113.095 114.554 0.076 0.000 2.722 78 T HA 0.191 4.540 4.350 -0.001 0.000 0.314 78 T C -1.755 172.993 174.700 0.080 0.000 1.675 78 T CA -0.681 61.476 62.100 0.095 0.000 1.003 78 T CB 0.447 69.357 68.868 0.070 0.000 1.602 78 T HN -0.242 nan 8.240 nan 0.000 0.496 79 N N 2.476 121.227 118.700 0.085 0.000 2.719 79 N HA 0.397 5.137 4.740 -0.001 0.000 0.243 79 N C -1.055 174.475 175.510 0.034 0.000 1.104 79 N CA -0.311 52.775 53.050 0.059 0.000 0.981 79 N CB -0.045 38.485 38.487 0.071 0.000 1.290 79 N HN 0.649 nan 8.380 nan 0.000 0.513 80 E N 2.337 122.551 120.200 0.023 0.000 2.321 80 E HA 0.415 4.765 4.350 -0.001 0.000 0.278 80 E C -2.392 174.207 176.600 -0.002 0.000 0.902 80 E CA -1.555 54.851 56.400 0.011 0.000 0.758 80 E CB 1.608 31.318 29.700 0.018 0.000 1.213 80 E HN 0.065 nan 8.360 nan 0.000 0.426 81 P HA -0.240 nan 4.420 nan 0.000 0.216 81 P C 1.204 178.494 177.300 -0.015 0.000 1.150 81 P CA 1.064 64.147 63.100 -0.028 0.000 0.843 81 P CB 0.151 31.836 31.700 -0.026 0.000 0.787 82 V N 0.415 120.330 119.914 0.003 0.000 2.255 82 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 82 V C 2.692 178.802 176.094 0.027 0.000 1.051 82 V CA 1.930 64.239 62.300 0.016 0.000 1.018 82 V CB -1.238 30.598 31.823 0.022 0.000 0.641 82 V HN 0.017 nan 8.190 nan 0.000 0.445 83 I N -0.334 120.257 120.570 0.036 0.000 2.315 83 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 83 I C 2.062 178.222 176.117 0.072 0.000 1.117 83 I CA 1.432 62.768 61.300 0.060 0.000 1.404 83 I CB -0.280 37.760 38.000 0.065 0.000 1.071 83 I HN 0.195 nan 8.210 nan 0.000 0.419 84 I N 0.270 120.866 120.570 0.043 0.000 2.226 84 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 84 I C 2.525 178.647 176.117 0.009 0.000 1.100 84 I CA 1.514 62.830 61.300 0.028 0.000 1.374 84 I CB -0.559 37.366 38.000 -0.125 0.000 1.057 84 I HN 0.243 nan 8.210 nan 0.000 0.413 85 K N 1.408 121.797 120.400 -0.017 0.000 2.009 85 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 85 K C 2.325 178.937 176.600 0.021 0.000 1.049 85 K CA 1.600 57.877 56.287 -0.017 0.000 0.929 85 K CB -0.081 32.417 32.500 -0.004 0.000 0.714 85 K HN 0.190 nan 8.250 nan 0.000 0.440 86 R N 0.389 120.917 120.500 0.047 0.000 2.105 86 R HA -0.092 4.247 4.340 -0.001 0.000 0.239 86 R C 2.411 178.762 176.300 0.086 0.000 1.135 86 R CA 1.418 57.555 56.100 0.061 0.000 0.967 86 R CB -0.315 30.031 30.300 0.076 0.000 0.861 86 R HN 0.270 nan 8.270 nan 0.000 0.442 87 L N 0.350 121.654 121.223 0.135 0.000 2.217 87 L HA -0.106 4.234 4.340 -0.001 0.000 0.211 87 L C 2.180 179.200 176.870 0.250 0.000 1.107 87 L CA 0.740 55.699 54.840 0.198 0.000 0.783 87 L CB -0.209 41.942 42.059 0.154 0.000 0.919 87 L HN 0.187 nan 8.230 nan 0.000 0.442 88 L N -0.659 120.703 121.223 0.232 0.000 2.109 88 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 88 L C 2.097 178.940 176.870 -0.044 0.000 1.086 88 L CA 0.934 55.878 54.840 0.173 0.000 0.760 88 L CB -0.391 41.693 42.059 0.041 0.000 0.910 88 L HN 0.225 nan 8.230 nan 0.000 0.437 89 D N 0.290 120.620 120.400 -0.117 0.000 2.178 89 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 89 D C 2.094 178.284 176.300 -0.184 0.000 0.974 89 D CA 1.315 55.133 54.000 -0.305 0.000 0.841 89 D CB 0.010 40.642 40.800 -0.279 0.000 0.953 89 D HN 0.487 nan 8.370 nan 0.000 0.478 90 I N -3.227 117.279 120.570 -0.106 0.000 3.111 90 I HA 0.205 4.374 4.170 -0.001 0.000 0.272 90 I C 1.186 177.137 176.117 -0.276 0.000 1.268 90 I CA 0.876 62.103 61.300 -0.122 0.000 1.467 90 I CB 0.065 38.037 38.000 -0.047 0.000 1.087 90 I HN 0.001 nan 8.210 nan 0.000 0.467 91 G N 0.571 109.144 108.800 -0.377 0.000 2.161 91 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.140 91 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.140 91 G C -0.395 173.979 174.900 -0.877 0.000 1.040 91 G CA -0.733 44.014 45.100 -0.588 0.000 0.735 91 G HN 0.178 nan 8.290 nan 0.000 0.496 92 F N 0.592 120.190 119.950 -0.586 0.000 2.410 92 F HA 0.686 5.212 4.527 -0.001 0.000 0.349 92 F C 0.933 176.450 175.800 -0.471 0.000 1.117 92 F CA -0.786 56.854 58.000 -0.600 0.000 1.104 92 F CB 1.237 39.766 39.000 -0.786 0.000 1.122 92 F HN 0.069 nan 8.300 nan 0.000 0.483 93 Y N 0.347 120.773 120.300 0.211 0.000 2.481 93 Y HA 0.276 4.825 4.550 -0.001 0.000 0.247 93 Y C 0.036 176.119 175.900 0.305 0.000 1.151 93 Y CA -0.465 57.814 58.100 0.299 0.000 1.238 93 Y CB 0.155 38.760 38.460 0.241 0.000 1.179 93 Y HN 0.318 nan 8.280 nan 0.000 0.524 94 N N 0.243 119.100 118.700 0.262 0.000 2.295 94 N HA 0.364 5.103 4.740 -0.001 0.000 0.293 94 N C -1.668 173.788 175.510 -0.090 0.000 1.040 94 N CA -0.333 52.840 53.050 0.204 0.000 0.840 94 N CB 1.905 40.469 38.487 0.129 0.000 1.468 94 N HN -0.148 nan 8.380 nan 0.000 0.478 95 F N 0.620 120.523 119.950 -0.079 0.000 2.551 95 F HA 0.512 5.038 4.527 -0.001 0.000 0.316 95 F C 0.030 175.750 175.800 -0.135 0.000 1.089 95 F CA -0.744 57.162 58.000 -0.157 0.000 0.915 95 F CB 1.909 40.825 39.000 -0.139 0.000 1.186 95 F HN 0.113 nan 8.300 nan 0.000 0.456 96 L N 4.732 125.936 121.223 -0.033 0.000 2.319 96 L HA 0.505 4.844 4.340 -0.001 0.000 0.281 96 L C -1.204 175.680 176.870 0.023 0.000 1.005 96 L CA -0.686 54.129 54.840 -0.042 0.000 0.828 96 L CB 0.955 42.917 42.059 -0.161 0.000 1.227 96 L HN 0.404 nan 8.230 nan 0.000 0.415 97 I N 6.374 126.986 120.570 0.071 0.000 2.306 97 I HA 0.316 4.486 4.170 -0.001 0.000 0.288 97 I C -2.083 174.099 176.117 0.109 0.000 1.036 97 I CA -2.745 58.608 61.300 0.089 0.000 1.221 97 I CB 0.698 38.746 38.000 0.079 0.000 1.385 97 I HN 0.253 nan 8.210 nan 0.000 0.472 98 P HA 0.137 nan 4.420 nan 0.000 0.272 98 P C -0.315 177.110 177.300 0.208 0.000 1.223 98 P CA -0.311 62.860 63.100 0.118 0.000 0.784 98 P CB 0.214 32.021 31.700 0.178 0.000 0.923 99 F N -0.901 119.127 119.950 0.129 0.000 2.526 99 F HA -0.179 4.347 4.527 -0.001 0.000 0.225 99 F C 0.070 175.917 175.800 0.079 0.000 1.031 99 F CA 0.513 58.573 58.000 0.100 0.000 0.915 99 F CB -1.675 37.375 39.000 0.083 0.000 0.952 99 F HN -0.030 nan 8.300 nan 0.000 0.834 100 V N 3.259 123.291 119.914 0.198 0.000 2.320 100 V HA 0.128 4.248 4.120 -0.001 0.000 0.265 100 V C 1.009 177.180 176.094 0.129 0.000 1.048 100 V CA -0.180 62.205 62.300 0.140 0.000 0.865 100 V CB 1.113 32.999 31.823 0.104 0.000 1.043 100 V HN 0.572 nan 8.190 nan 0.000 0.474 101 E N 2.574 122.850 120.200 0.127 0.000 2.364 101 E HA 0.086 4.435 4.350 -0.001 0.000 0.196 101 E C 0.777 177.418 176.600 0.069 0.000 0.990 101 E CA 0.439 56.903 56.400 0.106 0.000 0.886 101 E CB 0.705 30.472 29.700 0.112 0.000 0.866 101 E HN 0.733 nan 8.360 nan 0.000 0.493 102 T N -2.003 112.584 114.554 0.056 0.000 2.883 102 T HA 0.299 4.649 4.350 -0.001 0.000 0.296 102 T C 0.469 175.185 174.700 0.027 0.000 1.117 102 T CA -0.926 61.196 62.100 0.037 0.000 1.006 102 T CB 2.690 71.577 68.868 0.032 0.000 1.191 102 T HN -0.155 nan 8.240 nan 0.000 0.508 103 K N 0.067 120.478 120.400 0.018 0.000 2.209 103 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 103 K C 1.715 178.320 176.600 0.009 0.000 1.048 103 K CA 1.244 57.537 56.287 0.010 0.000 0.940 103 K CB 0.000 32.505 32.500 0.008 0.000 0.729 103 K HN 0.590 nan 8.250 nan 0.000 0.451 104 E N 1.181 121.388 120.200 0.012 0.000 2.007 104 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 104 E C 1.893 178.498 176.600 0.009 0.000 0.999 104 E CA 1.524 57.930 56.400 0.009 0.000 0.811 104 E CB -0.359 29.348 29.700 0.011 0.000 0.762 104 E HN 0.448 nan 8.360 nan 0.000 0.450 105 E N 1.096 121.307 120.200 0.018 0.000 2.070 105 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 105 E C 2.056 178.665 176.600 0.015 0.000 1.004 105 E CA 1.282 57.695 56.400 0.022 0.000 0.805 105 E CB -0.241 29.484 29.700 0.042 0.000 0.744 105 E HN 0.262 nan 8.360 nan 0.000 0.451 106 A N 1.264 124.093 122.820 0.016 0.000 1.940 106 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 106 A C 1.928 179.505 177.584 -0.011 0.000 1.176 106 A CA 1.825 53.866 52.037 0.007 0.000 0.631 106 A CB -0.436 18.568 19.000 0.006 0.000 0.814 106 A HN 0.216 nan 8.150 nan 0.000 0.446 107 E N -0.495 119.697 120.200 -0.012 0.000 2.046 107 E HA -0.072 4.278 4.350 -0.001 0.000 0.190 107 E C 2.029 178.610 176.600 -0.032 0.000 0.982 107 E CA 0.770 57.157 56.400 -0.022 0.000 0.800 107 E CB -0.257 29.433 29.700 -0.015 0.000 0.756 107 E HN 0.602 nan 8.360 nan 0.000 0.449 108 L N 0.943 122.151 121.223 -0.024 0.000 1.990 108 L HA -0.280 4.060 4.340 -0.001 0.000 0.213 108 L C 2.465 179.303 176.870 -0.053 0.000 1.072 108 L CA 1.674 56.495 54.840 -0.031 0.000 0.755 108 L CB -0.426 41.623 42.059 -0.017 0.000 0.889 108 L HN 0.173 nan 8.230 nan 0.000 0.432 109 A N -0.681 122.111 122.820 -0.048 0.000 1.903 109 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 109 A C 2.173 179.683 177.584 -0.123 0.000 1.191 109 A CA 2.352 54.343 52.037 -0.076 0.000 0.638 109 A CB -1.087 17.889 19.000 -0.041 0.000 0.823 109 A HN 0.385 nan 8.150 nan 0.000 0.451 110 V N -0.392 119.464 119.914 -0.097 0.000 2.358 110 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 110 V C 3.019 179.037 176.094 -0.127 0.000 1.047 110 V CA 1.889 64.121 62.300 -0.113 0.000 1.035 110 V CB -1.216 30.561 31.823 -0.078 0.000 0.658 110 V HN 0.636 nan 8.190 nan 0.000 0.452 111 A N -0.432 122.329 122.820 -0.098 0.000 2.019 111 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 111 A C 2.394 179.907 177.584 -0.117 0.000 1.164 111 A CA 1.985 53.967 52.037 -0.091 0.000 0.644 111 A CB -0.513 18.451 19.000 -0.061 0.000 0.805 111 A HN 0.517 nan 8.150 nan 0.000 0.449 112 S N -0.478 115.137 115.700 -0.142 0.000 2.481 112 S HA -0.063 4.407 4.470 -0.001 0.000 0.231 112 S C 1.727 176.176 174.600 -0.252 0.000 0.996 112 S CA 1.428 59.528 58.200 -0.166 0.000 0.942 112 S CB -0.265 62.839 63.200 -0.159 0.000 0.768 112 S HN 0.876 nan 8.310 nan 0.000 0.520 113 T N -0.259 114.116 114.554 -0.298 0.000 3.145 113 T HA 0.344 4.693 4.350 -0.001 0.000 0.255 113 T C 0.300 174.810 174.700 -0.316 0.000 1.039 113 T CA -0.435 61.442 62.100 -0.372 0.000 0.928 113 T CB 0.117 68.722 68.868 -0.437 0.000 1.029 113 T HN 0.077 nan 8.240 nan 0.000 0.554 114 R N 0.460 120.802 120.500 -0.263 0.000 2.575 114 R HA 0.470 4.810 4.340 -0.001 0.000 0.293 114 R C -1.460 174.741 176.300 -0.166 0.000 0.983 114 R CA -0.831 55.131 56.100 -0.229 0.000 0.887 114 R CB 1.356 31.575 30.300 -0.136 0.000 1.184 114 R HN 0.171 nan 8.270 nan 0.000 0.445 115 Y N 3.310 123.575 120.300 -0.058 0.000 2.411 115 Y HA 0.083 4.633 4.550 -0.001 0.000 0.333 115 Y C -1.534 174.320 175.900 -0.076 0.000 1.186 115 Y CA -1.744 56.316 58.100 -0.067 0.000 1.381 115 Y CB -0.022 38.386 38.460 -0.088 0.000 1.273 115 Y HN 0.359 nan 8.280 nan 0.000 0.546 116 P HA -0.029 nan 4.420 nan 0.000 0.269 116 P C -1.925 175.377 177.300 0.003 0.000 1.217 116 P CA -0.921 62.194 63.100 0.025 0.000 0.783 116 P CB 0.611 32.316 31.700 0.008 0.000 0.898 117 P HA -0.021 nan 4.420 nan 0.000 0.231 117 P C 1.374 178.667 177.300 -0.011 0.000 1.168 117 P CA 0.828 63.921 63.100 -0.011 0.000 0.779 117 P CB 0.153 31.843 31.700 -0.016 0.000 0.844 118 E N 0.485 120.679 120.200 -0.010 0.000 2.219 118 E HA -0.062 4.287 4.350 -0.001 0.000 0.198 118 E C 1.000 177.582 176.600 -0.030 0.000 0.998 118 E CA 1.081 57.469 56.400 -0.021 0.000 0.818 118 E CB -0.074 29.612 29.700 -0.024 0.000 0.741 118 E HN 0.314 nan 8.360 nan 0.000 0.477 119 G N -0.422 108.364 108.800 -0.024 0.000 2.846 119 G HA2 0.357 4.317 3.960 -0.001 0.000 0.299 119 G HA3 0.357 4.317 3.960 -0.001 0.000 0.299 119 G C -0.052 174.834 174.900 -0.023 0.000 1.242 119 G CA -0.140 44.936 45.100 -0.039 0.000 0.800 119 G HN 0.179 nan 8.290 nan 0.000 0.538 120 I N -1.751 118.797 120.570 -0.036 0.000 4.009 120 I HA 0.511 4.680 4.170 -0.001 0.000 0.331 120 I C 0.687 176.798 176.117 -0.009 0.000 1.462 120 I CA -0.452 60.838 61.300 -0.017 0.000 1.117 120 I CB 0.452 38.438 38.000 -0.023 0.000 1.091 120 I HN 0.202 nan 8.210 nan 0.000 0.410 121 R N 2.434 122.915 120.500 -0.031 0.000 2.585 121 R HA 0.267 4.607 4.340 -0.001 0.000 0.275 121 R C 0.492 176.870 176.300 0.129 0.000 1.018 121 R CA 0.463 56.540 56.100 -0.037 0.000 1.072 121 R CB 0.568 30.705 30.300 -0.272 0.000 0.953 121 R HN 0.455 nan 8.270 nan 0.000 0.419 122 G N 2.491 111.359 108.800 0.114 0.000 2.432 122 G HA2 0.328 4.287 3.960 -0.001 0.000 0.257 122 G HA3 0.328 4.287 3.960 -0.001 0.000 0.257 122 G C -0.654 174.425 174.900 0.298 0.000 1.238 122 G CA -0.655 44.538 45.100 0.155 0.000 0.838 122 G HN 0.457 nan 8.290 nan 0.000 0.547 123 V N 1.383 121.426 119.914 0.216 0.000 2.370 123 V HA 0.549 4.668 4.120 -0.001 0.000 0.279 123 V C 0.458 176.690 176.094 0.230 0.000 1.029 123 V CA -0.559 61.865 62.300 0.207 0.000 0.870 123 V CB 1.038 32.771 31.823 -0.150 0.000 0.984 123 V HN 0.780 nan 8.190 nan 0.000 0.451 124 S N 2.910 118.841 115.700 0.384 0.000 2.536 124 S HA 0.547 5.016 4.470 -0.001 0.000 0.298 124 S C 0.592 175.445 174.600 0.423 0.000 1.083 124 S CA -0.127 58.294 58.200 0.370 0.000 0.995 124 S CB 2.084 65.537 63.200 0.422 0.000 1.058 124 S HN 0.847 nan 8.310 nan 0.000 0.488 125 V N 1.201 121.252 119.914 0.228 0.000 3.471 125 V HA 0.468 4.587 4.120 -0.001 0.000 0.258 125 V C 0.569 176.561 176.094 -0.170 0.000 1.192 125 V CA 0.617 62.970 62.300 0.088 0.000 1.116 125 V CB 0.206 32.087 31.823 0.095 0.000 0.792 125 V HN 0.603 nan 8.190 nan 0.000 0.459 126 S N 0.579 116.180 115.700 -0.164 0.000 2.677 126 S HA 0.762 5.232 4.470 -0.001 0.000 0.283 126 S C -0.822 173.659 174.600 -0.199 0.000 1.159 126 S CA -0.319 57.737 58.200 -0.240 0.000 1.001 126 S CB 0.775 63.999 63.200 0.039 0.000 1.032 126 S HN 1.020 nan 8.310 nan 0.000 0.487 127 H N 1.228 120.117 119.070 -0.302 0.000 2.876 127 H HA 0.489 5.044 4.556 -0.001 0.000 0.284 127 H C 0.412 175.088 175.328 -1.087 0.000 1.445 127 H CA -0.993 54.783 56.048 -0.452 0.000 1.141 127 H CB 0.138 29.793 29.762 -0.178 0.000 1.816 127 H HN 0.309 nan 8.280 nan 0.000 0.511 128 R N -0.175 119.990 120.500 -0.558 0.000 2.148 128 R HA 0.006 4.345 4.340 -0.001 0.000 0.227 128 R C 1.871 177.988 176.300 -0.306 0.000 1.103 128 R CA 1.292 57.062 56.100 -0.550 0.000 0.983 128 R CB -0.337 29.822 30.300 -0.236 0.000 0.874 128 R HN 0.624 nan 8.270 nan 0.000 0.451 129 A N 2.314 125.100 122.820 -0.055 0.000 1.877 129 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 129 A C 1.087 178.618 177.584 -0.089 0.000 1.186 129 A CA 1.438 53.503 52.037 0.048 0.000 0.620 129 A CB -0.699 18.402 19.000 0.167 0.000 0.822 129 A HN 0.601 nan 8.150 nan 0.000 0.443 133 G N 0.387 109.033 108.800 -0.255 0.000 2.159 133 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.256 133 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.256 133 G C 0.908 175.730 174.900 -0.129 0.000 0.977 133 G CA 0.917 45.898 45.100 -0.199 0.000 0.652 133 G HN 0.714 nan 8.290 nan 0.000 0.531 134 T N -2.385 112.098 114.554 -0.119 0.000 3.060 134 T HA 0.499 4.848 4.350 -0.001 0.000 0.249 134 T C 0.869 175.518 174.700 -0.086 0.000 1.079 134 T CA 0.522 62.577 62.100 -0.074 0.000 1.013 134 T CB 0.802 69.646 68.868 -0.040 0.000 0.975 134 T HN 0.578 nan 8.240 nan 0.000 0.518 135 V N 2.738 122.575 119.914 -0.128 0.000 2.455 135 V HA 0.623 4.742 4.120 -0.001 0.000 0.273 135 V C 0.868 176.964 176.094 0.003 0.000 1.045 135 V CA -1.173 61.072 62.300 -0.090 0.000 0.976 135 V CB 0.218 31.961 31.823 -0.132 0.000 0.993 135 V HN 0.664 nan 8.190 nan 0.000 0.475 136 A N 3.859 126.696 122.820 0.028 0.000 2.477 136 A HA 0.356 4.676 4.320 -0.001 0.000 0.246 136 A C 0.810 178.473 177.584 0.131 0.000 1.078 136 A CA 0.179 52.252 52.037 0.060 0.000 0.770 136 A CB -0.400 18.628 19.000 0.046 0.000 1.011 136 A HN 1.144 nan 8.150 nan 0.000 0.494 137 D N 0.554 121.019 120.400 0.109 0.000 2.686 137 D HA -0.268 4.371 4.640 -0.001 0.000 0.235 137 D C 0.220 176.639 176.300 0.199 0.000 1.160 137 D CA 1.489 55.565 54.000 0.126 0.000 0.645 137 D CB -1.379 39.482 40.800 0.101 0.000 1.039 137 D HN 0.709 nan 8.370 nan 0.000 0.423 138 Y N 0.656 120.999 120.300 0.072 0.000 2.034 138 Y HA -0.236 4.314 4.550 -0.001 0.000 0.269 138 Y C 1.773 177.817 175.900 0.241 0.000 1.125 138 Y CA 2.225 60.425 58.100 0.167 0.000 1.097 138 Y CB -0.710 37.700 38.460 -0.083 0.000 0.978 138 Y HN 0.190 nan 8.280 nan 0.000 0.480 139 F N 0.240 120.232 119.950 0.070 0.000 2.085 139 F HA -0.341 4.186 4.527 -0.001 0.000 0.299 139 F C 2.660 178.429 175.800 -0.050 0.000 1.096 139 F CA 1.500 59.475 58.000 -0.042 0.000 1.227 139 F CB -1.653 37.324 39.000 -0.038 0.000 0.983 139 F HN 0.229 nan 8.300 nan 0.000 0.482 140 A N -0.670 122.244 122.820 0.158 0.000 1.873 140 A HA -0.173 4.146 4.320 -0.001 0.000 0.215 140 A C 2.239 179.785 177.584 -0.064 0.000 1.186 140 A CA 1.373 53.441 52.037 0.051 0.000 0.616 140 A CB -0.604 18.426 19.000 0.049 0.000 0.823 140 A HN 0.316 nan 8.150 nan 0.000 0.442 141 Q N -0.237 119.489 119.800 -0.123 0.000 2.020 141 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 141 Q C 2.463 178.032 176.000 -0.718 0.000 0.982 141 Q CA 1.587 57.156 55.803 -0.389 0.000 0.838 141 Q CB -1.096 27.444 28.738 -0.331 0.000 0.899 141 Q HN 0.622 nan 8.270 nan 0.000 0.423 142 S N 1.463 116.754 115.700 -0.682 0.000 2.393 142 S HA -0.259 4.210 4.470 -0.001 0.000 0.235 142 S C 1.602 175.998 174.600 -0.341 0.000 1.061 142 S CA 1.910 59.794 58.200 -0.526 0.000 1.129 142 S CB -0.267 62.691 63.200 -0.405 0.000 1.011 142 S HN 0.378 nan 8.310 nan 0.000 0.436 143 N N 0.867 119.438 118.700 -0.215 0.000 2.513 143 N HA -0.035 4.705 4.740 -0.001 0.000 0.187 143 N C 1.264 176.672 175.510 -0.170 0.000 1.056 143 N CA 0.955 53.910 53.050 -0.159 0.000 0.907 143 N CB -0.070 38.373 38.487 -0.073 0.000 0.954 143 N HN 0.645 nan 8.380 nan 0.000 0.445 144 K N -1.392 118.867 120.400 -0.235 0.000 2.391 144 K HA 0.249 4.568 4.320 -0.001 0.000 0.197 144 K C 0.083 176.556 176.600 -0.212 0.000 1.087 144 K CA 0.003 56.172 56.287 -0.198 0.000 1.012 144 K CB 0.643 33.030 32.500 -0.188 0.000 0.925 144 K HN 0.052 nan 8.250 nan 0.000 0.547 145 N N 1.330 119.845 118.700 -0.309 0.000 2.320 145 N HA 0.133 4.873 4.740 -0.001 0.000 0.237 145 N C -0.727 174.791 175.510 0.013 0.000 1.129 145 N CA 0.251 53.174 53.050 -0.210 0.000 0.854 145 N CB 0.789 38.995 38.487 -0.469 0.000 1.083 145 N HN 0.059 nan 8.380 nan 0.000 0.504 146 I N 1.398 121.974 120.570 0.010 0.000 2.362 146 I HA 0.175 4.344 4.170 -0.001 0.000 0.289 146 I C 0.447 176.606 176.117 0.069 0.000 0.994 146 I CA -0.327 61.040 61.300 0.111 0.000 1.158 146 I CB 1.298 39.314 38.000 0.028 0.000 1.315 146 I HN -0.234 nan 8.210 nan 0.000 0.451 147 T N 6.902 121.546 114.554 0.150 0.000 2.780 147 T HA 0.460 4.810 4.350 -0.001 0.000 0.294 147 T C 0.277 175.026 174.700 0.081 0.000 0.949 147 T CA -0.218 61.926 62.100 0.074 0.000 1.074 147 T CB 0.908 69.847 68.868 0.118 0.000 0.910 147 T HN 0.162 nan 8.240 nan 0.000 0.501 148 I N 4.844 125.406 120.570 -0.013 0.000 2.355 148 I HA 0.352 4.522 4.170 -0.001 0.000 0.288 148 I C -0.364 175.733 176.117 -0.035 0.000 0.999 148 I CA -0.616 60.679 61.300 -0.009 0.000 1.163 148 I CB 1.237 39.209 38.000 -0.046 0.000 1.316 148 I HN 0.506 nan 8.210 nan 0.000 0.454 149 L N 7.481 128.704 121.223 0.000 0.000 2.316 149 L HA 0.465 4.805 4.340 -0.001 0.000 0.280 149 L C -0.026 176.906 176.870 0.102 0.000 1.006 149 L CA -0.952 53.897 54.840 0.016 0.000 0.836 149 L CB 1.724 43.763 42.059 -0.034 0.000 1.221 149 L HN 0.340 nan 8.230 nan 0.000 0.418 150 V N 0.599 120.595 119.914 0.136 0.000 2.509 150 V HA 0.433 4.553 4.120 -0.001 0.000 0.284 150 V C -0.106 176.125 176.094 0.228 0.000 1.047 150 V CA -0.663 61.724 62.300 0.145 0.000 0.952 150 V CB 1.315 33.196 31.823 0.097 0.000 0.988 150 V HN 0.756 nan 8.190 nan 0.000 0.469 151 Q N 4.166 124.093 119.800 0.211 0.000 2.278 151 Q HA 0.516 4.856 4.340 -0.001 0.000 0.257 151 Q C -0.963 175.112 176.000 0.124 0.000 0.928 151 Q CA -0.604 55.348 55.803 0.249 0.000 0.932 151 Q CB 2.059 30.932 28.738 0.225 0.000 1.221 151 Q HN 0.667 nan 8.270 nan 0.000 0.434 152 I N 3.718 124.349 120.570 0.102 0.000 2.307 152 I HA 0.093 4.263 4.170 -0.001 0.000 0.287 152 I C 0.479 176.601 176.117 0.007 0.000 1.054 152 I CA 0.105 61.440 61.300 0.057 0.000 1.218 152 I CB 0.395 38.426 38.000 0.050 0.000 1.398 152 I HN 0.799 nan 8.210 nan 0.000 0.475 153 E N 3.926 124.121 120.200 -0.008 0.000 3.254 153 E HA 0.250 4.600 4.350 -0.001 0.000 0.184 153 E C -0.446 176.210 176.600 0.093 0.000 0.967 153 E CA -0.439 55.933 56.400 -0.046 0.000 1.311 153 E CB 0.492 30.052 29.700 -0.234 0.000 1.071 153 E HN 0.434 nan 8.360 nan 0.000 0.456 154 S N -0.668 115.120 115.700 0.147 0.000 2.607 154 S HA 0.225 4.695 4.470 -0.001 0.000 0.273 154 S C 0.517 175.188 174.600 0.119 0.000 1.148 154 S CA -0.745 57.569 58.200 0.190 0.000 0.833 154 S CB 2.150 65.511 63.200 0.269 0.000 1.130 154 S HN -0.017 nan 8.310 nan 0.000 0.470 155 Q N 0.813 120.671 119.800 0.098 0.000 2.079 155 Q HA -0.077 4.262 4.340 -0.001 0.000 0.200 155 Q C 2.096 178.141 176.000 0.075 0.000 0.974 155 Q CA 2.249 58.097 55.803 0.075 0.000 0.840 155 Q CB -0.535 28.237 28.738 0.057 0.000 0.898 155 Q HN 0.846 nan 8.270 nan 0.000 0.430 156 Q N -1.116 118.729 119.800 0.076 0.000 2.061 156 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 156 Q C 1.833 177.877 176.000 0.074 0.000 0.984 156 Q CA 1.681 57.525 55.803 0.068 0.000 0.846 156 Q CB -0.613 28.164 28.738 0.064 0.000 0.902 156 Q HN 0.550 nan 8.270 nan 0.000 0.421 157 G N -0.107 108.749 108.800 0.093 0.000 2.442 157 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 157 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 157 G C 1.394 176.335 174.900 0.067 0.000 1.141 157 G CA 1.046 46.197 45.100 0.086 0.000 0.763 157 G HN 0.300 nan 8.290 nan 0.000 0.554 158 V N 1.421 121.382 119.914 0.077 0.000 2.244 158 V HA -0.151 3.969 4.120 -0.001 0.000 0.244 158 V C 2.565 178.719 176.094 0.099 0.000 1.042 158 V CA 2.097 64.450 62.300 0.088 0.000 1.006 158 V CB -0.491 31.400 31.823 0.114 0.000 0.641 158 V HN 0.293 nan 8.190 nan 0.000 0.446 159 D N 0.824 121.278 120.400 0.091 0.000 2.172 159 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 159 D C 1.451 177.793 176.300 0.070 0.000 0.999 159 D CA 1.449 55.499 54.000 0.085 0.000 0.856 159 D CB -0.348 40.489 40.800 0.061 0.000 0.934 159 D HN 0.490 nan 8.370 nan 0.000 0.453 160 N N 0.239 118.970 118.700 0.051 0.000 2.235 160 N HA -0.016 4.724 4.740 -0.001 0.000 0.209 160 N C 1.681 177.189 175.510 -0.002 0.000 1.122 160 N CA -0.066 53.002 53.050 0.029 0.000 0.845 160 N CB 0.957 39.461 38.487 0.029 0.000 1.004 160 N HN 0.027 nan 8.380 nan 0.000 0.499 161 V N 1.521 121.429 119.914 -0.010 0.000 2.317 161 V HA -0.304 3.815 4.120 -0.001 0.000 0.251 161 V C 1.678 177.684 176.094 -0.147 0.000 1.065 161 V CA 2.094 64.354 62.300 -0.066 0.000 1.049 161 V CB -0.140 31.619 31.823 -0.107 0.000 0.651 161 V HN 0.236 nan 8.190 nan 0.000 0.450 162 D N -0.035 120.283 120.400 -0.138 0.000 2.084 162 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 162 D C 2.208 178.347 176.300 -0.268 0.000 0.990 162 D CA 1.834 55.685 54.000 -0.249 0.000 0.826 162 D CB -0.231 40.574 40.800 0.009 0.000 0.971 162 D HN 0.588 nan 8.370 nan 0.000 0.453 163 A N 1.156 123.929 122.820 -0.080 0.000 1.877 163 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 163 A C 2.389 179.937 177.584 -0.060 0.000 1.186 163 A CA 0.964 52.982 52.037 -0.032 0.000 0.620 163 A CB -0.766 18.237 19.000 0.004 0.000 0.822 163 A HN 0.181 nan 8.150 nan 0.000 0.443 164 I N -0.207 120.323 120.570 -0.067 0.000 2.163 164 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 164 I C 2.944 179.015 176.117 -0.077 0.000 1.085 164 I CA 1.257 62.528 61.300 -0.048 0.000 1.347 164 I CB -0.395 37.590 38.000 -0.024 0.000 1.044 164 I HN 0.363 nan 8.210 nan 0.000 0.408 165 A N 0.505 123.226 122.820 -0.164 0.000 2.019 165 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 165 A C 2.401 179.913 177.584 -0.121 0.000 1.164 165 A CA 1.666 53.596 52.037 -0.178 0.000 0.644 165 A CB -0.607 18.207 19.000 -0.310 0.000 0.805 165 A HN 0.465 nan 8.150 nan 0.000 0.449 166 A N -0.970 121.780 122.820 -0.116 0.000 2.123 166 A HA 0.217 4.536 4.320 -0.001 0.000 0.214 166 A C 1.240 178.854 177.584 0.051 0.000 1.152 166 A CA 0.826 52.930 52.037 0.111 0.000 0.728 166 A CB -0.713 18.433 19.000 0.243 0.000 0.814 166 A HN 0.319 nan 8.150 nan 0.000 0.464 167 T N 1.767 116.325 114.554 0.007 0.000 2.908 167 T HA 0.211 4.560 4.350 -0.001 0.000 0.301 167 T C 0.195 174.893 174.700 -0.004 0.000 1.019 167 T CA 0.162 62.262 62.100 0.001 0.000 1.152 167 T CB 0.542 69.404 68.868 -0.009 0.000 0.966 167 T HN 0.515 nan 8.240 nan 0.000 0.540 168 E N 1.697 121.892 120.200 -0.008 0.000 2.366 168 E HA 0.367 4.717 4.350 -0.001 0.000 0.266 168 E C 1.218 177.799 176.600 -0.032 0.000 1.015 168 E CA 0.924 57.313 56.400 -0.019 0.000 0.906 168 E CB -0.284 29.405 29.700 -0.020 0.000 0.979 168 E HN 0.771 nan 8.360 nan 0.000 0.443 169 G N 3.060 111.835 108.800 -0.041 0.000 2.424 169 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.207 169 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.207 169 G C -0.025 174.841 174.900 -0.056 0.000 1.061 169 G CA -0.239 44.828 45.100 -0.055 0.000 0.657 169 G HN 0.677 nan 8.290 nan 0.000 0.508 170 V N 3.150 123.039 119.914 -0.041 0.000 2.441 170 V HA 0.159 4.279 4.120 -0.001 0.000 0.279 170 V C 0.982 177.044 176.094 -0.054 0.000 0.990 170 V CA 1.274 63.552 62.300 -0.036 0.000 1.116 170 V CB 1.015 32.827 31.823 -0.017 0.000 0.977 170 V HN 0.449 nan 8.190 nan 0.000 0.470 171 D N 3.625 123.972 120.400 -0.088 0.000 2.346 171 D HA 0.190 4.829 4.640 -0.001 0.000 0.206 171 D C 0.862 177.048 176.300 -0.190 0.000 1.001 171 D CA 0.932 54.845 54.000 -0.146 0.000 0.871 171 D CB 1.160 41.843 40.800 -0.195 0.000 0.943 171 D HN 0.704 nan 8.370 nan 0.000 0.518 172 G N 0.373 109.093 108.800 -0.134 0.000 2.703 172 G HA2 0.428 4.388 3.960 -0.001 0.000 0.294 172 G HA3 0.428 4.388 3.960 -0.001 0.000 0.294 172 G C -1.425 173.614 174.900 0.232 0.000 1.451 172 G CA -0.554 44.519 45.100 -0.045 0.000 0.869 172 G HN -0.111 nan 8.290 nan 0.000 0.516 173 I N 1.596 122.400 120.570 0.391 0.000 2.330 173 I HA 0.412 4.582 4.170 -0.001 0.000 0.289 173 I C -0.906 175.440 176.117 0.382 0.000 1.001 173 I CA -0.860 60.619 61.300 0.299 0.000 1.193 173 I CB 0.967 39.050 38.000 0.138 0.000 1.345 173 I HN 0.403 nan 8.210 nan 0.000 0.461 174 F N 6.996 127.082 119.950 0.227 0.000 2.443 174 F HA 0.562 5.089 4.527 -0.001 0.000 0.335 174 F C -0.390 175.457 175.800 0.077 0.000 1.104 174 F CA -0.609 57.468 58.000 0.128 0.000 1.013 174 F CB 1.580 40.770 39.000 0.317 0.000 1.136 174 F HN 0.100 nan 8.300 nan 0.000 0.470 175 V N 5.040 124.577 119.914 -0.628 0.000 2.370 175 V HA 0.453 4.572 4.120 -0.001 0.000 0.279 175 V C 0.398 176.117 176.094 -0.626 0.000 1.029 175 V CA -0.598 61.439 62.300 -0.439 0.000 0.870 175 V CB 1.171 32.817 31.823 -0.295 0.000 0.984 175 V HN 0.955 nan 8.190 nan 0.000 0.451 176 G N 6.717 115.369 108.800 -0.247 0.000 2.663 176 G HA2 0.360 4.319 3.960 -0.001 0.000 0.320 176 G HA3 0.360 4.319 3.960 -0.001 0.000 0.320 176 G C -1.040 173.749 174.900 -0.186 0.000 0.937 176 G CA -0.923 44.084 45.100 -0.156 0.000 1.332 176 G HN 0.581 nan 8.290 nan 0.000 0.461 177 P HA -0.192 nan 4.420 nan 0.000 0.213 177 P C 1.959 179.195 177.300 -0.106 0.000 1.170 177 P CA 1.334 64.328 63.100 -0.177 0.000 0.902 177 P CB 0.246 31.827 31.700 -0.198 0.000 0.789 178 S N 0.092 115.725 115.700 -0.111 0.000 2.359 178 S HA -0.182 4.288 4.470 -0.001 0.000 0.223 178 S C 1.812 176.391 174.600 -0.035 0.000 1.039 178 S CA 1.805 59.960 58.200 -0.075 0.000 1.042 178 S CB -1.189 61.945 63.200 -0.110 0.000 0.915 178 S HN 0.248 nan 8.310 nan 0.000 0.439 179 D N 0.888 121.262 120.400 -0.044 0.000 2.144 179 D HA -0.036 4.604 4.640 -0.001 0.000 0.200 179 D C 1.960 178.290 176.300 0.049 0.000 0.978 179 D CA 0.481 54.497 54.000 0.027 0.000 0.833 179 D CB -0.250 40.522 40.800 -0.046 0.000 0.961 179 D HN 0.174 nan 8.370 nan 0.000 0.470 180 L N 1.156 122.376 121.223 -0.004 0.000 2.046 180 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 180 L C 2.265 179.158 176.870 0.038 0.000 1.077 180 L CA 1.523 56.373 54.840 0.015 0.000 0.747 180 L CB -1.012 41.029 42.059 -0.031 0.000 0.896 180 L HN -0.106 nan 8.230 nan 0.000 0.432 181 A N -0.235 122.601 122.820 0.027 0.000 1.902 181 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 181 A C 2.471 180.097 177.584 0.071 0.000 1.181 181 A CA 1.915 53.989 52.037 0.062 0.000 0.623 181 A CB -0.809 18.221 19.000 0.049 0.000 0.818 181 A HN 0.536 nan 8.150 nan 0.000 0.443 182 A N -0.207 122.645 122.820 0.052 0.000 1.933 182 A HA 0.166 4.486 4.320 -0.001 0.000 0.218 182 A C 2.469 180.077 177.584 0.040 0.000 1.175 182 A CA 2.016 54.078 52.037 0.042 0.000 0.628 182 A CB -0.961 18.074 19.000 0.058 0.000 0.814 182 A HN 1.101 nan 8.150 nan 0.000 0.444 183 A N -0.508 122.353 122.820 0.069 0.000 2.019 183 A HA 0.072 4.392 4.320 -0.001 0.000 0.219 183 A C 1.676 179.285 177.584 0.042 0.000 1.164 183 A CA 1.197 53.277 52.037 0.071 0.000 0.644 183 A CB -0.425 18.640 19.000 0.107 0.000 0.805 183 A HN 0.460 nan 8.150 nan 0.000 0.449 184 L N -0.799 120.454 121.223 0.049 0.000 2.783 184 L HA 0.270 4.609 4.340 -0.001 0.000 0.236 184 L C 1.377 178.219 176.870 -0.047 0.000 1.225 184 L CA 0.292 55.166 54.840 0.056 0.000 1.026 184 L CB -0.503 41.635 42.059 0.133 0.000 1.314 184 L HN 0.526 nan 8.230 nan 0.000 0.489 185 G N 0.396 109.116 108.800 -0.132 0.000 2.179 185 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.257 185 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.257 185 G C 0.053 174.607 174.900 -0.576 0.000 1.010 185 G CA 0.313 45.223 45.100 -0.316 0.000 0.736 185 G HN 0.679 nan 8.290 nan 0.000 0.513 186 H N -1.440 117.583 119.070 -0.079 0.000 2.535 186 H HA 0.420 4.975 4.556 -0.001 0.000 0.232 186 H C 0.393 175.702 175.328 -0.031 0.000 1.405 186 H CA -0.834 55.166 56.048 -0.079 0.000 1.224 186 H CB 0.550 30.231 29.762 -0.134 0.000 1.763 186 H HN 0.313 nan 8.280 nan 0.000 0.529 187 L N 1.094 122.334 121.223 0.029 0.000 2.584 187 L HA 0.229 4.569 4.340 -0.001 0.000 0.272 187 L C 1.248 178.140 176.870 0.036 0.000 1.195 187 L CA 1.566 56.423 54.840 0.028 0.000 0.920 187 L CB -0.201 41.863 42.059 0.009 0.000 1.173 187 L HN 0.737 nan 8.230 nan 0.000 0.489 188 G N 3.309 112.126 108.800 0.028 0.000 2.148 188 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.254 188 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.254 188 G C 0.327 175.248 174.900 0.035 0.000 0.981 188 G CA 0.359 45.471 45.100 0.020 0.000 0.670 188 G HN 0.926 nan 8.290 nan 0.000 0.528 189 N N -0.238 118.500 118.700 0.063 0.000 2.733 189 N HA 0.598 5.338 4.740 -0.001 0.000 0.271 189 N C 1.208 176.764 175.510 0.077 0.000 1.720 189 N CA 0.787 53.885 53.050 0.080 0.000 0.803 189 N CB 0.244 38.811 38.487 0.133 0.000 1.208 189 N HN 0.487 nan 8.380 nan 0.000 0.498 190 A N -0.158 122.685 122.820 0.039 0.000 2.067 190 A HA -0.001 4.318 4.320 -0.001 0.000 0.219 190 A C 1.872 179.477 177.584 0.034 0.000 1.158 190 A CA 1.148 53.201 52.037 0.027 0.000 0.661 190 A CB -0.160 18.837 19.000 -0.004 0.000 0.801 190 A HN 0.416 nan 8.150 nan 0.000 0.452 191 S N -0.480 115.236 115.700 0.027 0.000 2.515 191 S HA -0.057 4.412 4.470 -0.001 0.000 0.231 191 S C 0.902 175.501 174.600 -0.002 0.000 0.987 191 S CA -0.196 58.009 58.200 0.009 0.000 0.936 191 S CB -0.446 62.746 63.200 -0.014 0.000 0.766 191 S HN 0.721 nan 8.310 nan 0.000 0.528 192 H N 3.483 122.492 119.070 -0.101 0.000 3.034 192 H HA 0.005 4.561 4.556 -0.001 0.000 0.324 192 H C -1.635 173.602 175.328 -0.151 0.000 1.015 192 H CA -1.048 54.887 56.048 -0.188 0.000 1.429 192 H CB 0.985 30.474 29.762 -0.454 0.000 1.429 192 H HN 0.061 nan 8.280 nan 0.000 0.585 193 P HA -0.203 nan 4.420 nan 0.000 0.218 193 P C 0.911 178.239 177.300 0.047 0.000 1.146 193 P CA 1.371 64.399 63.100 -0.121 0.000 0.820 193 P CB 0.468 32.040 31.700 -0.213 0.000 0.778 194 D N -0.485 120.084 120.400 0.282 0.000 2.097 194 D HA -0.106 4.534 4.640 -0.001 0.000 0.197 194 D C 2.036 178.384 176.300 0.080 0.000 0.984 194 D CA 0.887 54.990 54.000 0.172 0.000 0.826 194 D CB -0.529 40.304 40.800 0.056 0.000 0.973 194 D HN -0.056 nan 8.370 nan 0.000 0.460 195 V N 0.692 120.642 119.914 0.060 0.000 2.358 195 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 195 V C 2.390 178.519 176.094 0.059 0.000 1.047 195 V CA 1.208 63.533 62.300 0.042 0.000 1.035 195 V CB -0.531 31.309 31.823 0.028 0.000 0.658 195 V HN 0.207 nan 8.190 nan 0.000 0.452 196 Q N 0.549 120.407 119.800 0.097 0.000 2.096 196 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 196 Q C 2.275 178.379 176.000 0.172 0.000 0.982 196 Q CA 1.632 57.555 55.803 0.201 0.000 0.850 196 Q CB -0.361 28.519 28.738 0.238 0.000 0.901 196 Q HN 0.641 nan 8.270 nan 0.000 0.422 197 K N 0.199 120.642 120.400 0.070 0.000 2.097 197 K HA -0.027 4.293 4.320 -0.001 0.000 0.205 197 K C 2.053 178.666 176.600 0.022 0.000 1.050 197 K CA 1.028 57.318 56.287 0.005 0.000 0.938 197 K CB -0.083 32.410 32.500 -0.013 0.000 0.718 197 K HN 0.126 nan 8.250 nan 0.000 0.442 198 A N 1.268 124.112 122.820 0.040 0.000 1.968 198 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 198 A C 2.066 179.670 177.584 0.034 0.000 1.169 198 A CA 0.989 53.064 52.037 0.063 0.000 0.638 198 A CB -0.434 18.596 19.000 0.051 0.000 0.812 198 A HN 0.134 nan 8.150 nan 0.000 0.446 199 I N -0.853 119.697 120.570 -0.034 0.000 2.163 199 I HA -0.292 3.878 4.170 -0.001 0.000 0.240 199 I C 2.788 178.688 176.117 -0.362 0.000 1.081 199 I CA 1.827 62.991 61.300 -0.227 0.000 1.353 199 I CB -0.339 37.501 38.000 -0.266 0.000 1.054 199 I HN 0.465 nan 8.210 nan 0.000 0.407 200 Q N 0.032 119.765 119.800 -0.112 0.000 2.170 200 Q HA -0.293 4.046 4.340 -0.001 0.000 0.203 200 Q C 2.210 178.210 176.000 -0.001 0.000 0.976 200 Q CA 1.665 57.383 55.803 -0.142 0.000 0.858 200 Q CB -0.082 28.397 28.738 -0.432 0.000 0.907 200 Q HN 0.504 nan 8.270 nan 0.000 0.433 201 H N 0.419 119.447 119.070 -0.070 0.000 2.290 201 H HA -0.131 4.424 4.556 -0.001 0.000 0.298 201 H C 1.698 177.056 175.328 0.051 0.000 1.087 201 H CA 2.250 58.292 56.048 -0.011 0.000 1.291 201 H CB -0.330 29.423 29.762 -0.015 0.000 1.369 201 H HN 0.296 nan 8.280 nan 0.000 0.492 202 I N -0.478 120.046 120.570 -0.077 0.000 2.208 202 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 202 I C 1.944 178.155 176.117 0.157 0.000 1.097 202 I CA 0.999 62.268 61.300 -0.051 0.000 1.363 202 I CB -0.405 37.616 38.000 0.035 0.000 1.051 202 I HN 0.177 nan 8.210 nan 0.000 0.413 203 F N 1.484 121.421 119.950 -0.021 0.000 2.046 203 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 203 F C 2.353 178.160 175.800 0.013 0.000 1.123 203 F CA 1.376 59.389 58.000 0.020 0.000 1.199 203 F CB -1.647 37.422 39.000 0.115 0.000 0.972 203 F HN 0.179 nan 8.300 nan 0.000 0.474 204 N N -0.168 118.670 118.700 0.229 0.000 2.049 204 N HA -0.246 4.493 4.740 -0.001 0.000 0.198 204 N C 1.836 177.395 175.510 0.082 0.000 1.030 204 N CA 1.441 54.566 53.050 0.124 0.000 0.870 204 N CB -0.114 38.434 38.487 0.103 0.000 1.045 204 N HN 0.082 nan 8.380 nan 0.000 0.434 205 R N 0.829 121.333 120.500 0.006 0.000 2.115 205 R HA 0.049 4.389 4.340 -0.001 0.000 0.230 205 R C 2.156 178.498 176.300 0.069 0.000 1.111 205 R CA 0.948 57.056 56.100 0.014 0.000 0.976 205 R CB -1.199 29.007 30.300 -0.157 0.000 0.870 205 R HN 0.282 nan 8.270 nan 0.000 0.445 206 A N 0.587 123.433 122.820 0.044 0.000 1.851 206 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 206 A C 2.411 180.049 177.584 0.089 0.000 1.195 206 A CA 2.208 54.276 52.037 0.051 0.000 0.622 206 A CB -0.962 18.066 19.000 0.048 0.000 0.831 206 A HN 0.356 nan 8.150 nan 0.000 0.444 207 S N -0.420 115.329 115.700 0.081 0.000 2.383 207 S HA -0.105 4.364 4.470 -0.001 0.000 0.229 207 S C 2.154 176.807 174.600 0.088 0.000 1.030 207 S CA 1.703 59.946 58.200 0.072 0.000 1.002 207 S CB -0.567 62.673 63.200 0.067 0.000 0.829 207 S HN 0.913 nan 8.310 nan 0.000 0.467 208 A N 0.432 123.327 122.820 0.125 0.000 1.948 208 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 208 A C 1.474 179.097 177.584 0.066 0.000 1.177 208 A CA 1.967 54.073 52.037 0.115 0.000 0.636 208 A CB -0.870 18.241 19.000 0.183 0.000 0.815 208 A HN 0.744 nan 8.150 nan 0.000 0.449 209 H N -1.610 117.464 119.070 0.006 0.000 2.524 209 H HA 0.410 4.965 4.556 -0.001 0.000 0.299 209 H C 1.483 176.810 175.328 -0.002 0.000 1.074 209 H CA 0.040 56.089 56.048 0.002 0.000 1.115 209 H CB -0.249 29.514 29.762 0.002 0.000 1.522 209 H HN 0.547 nan 8.280 nan 0.000 0.543 210 G N 0.468 109.317 108.800 0.082 0.000 2.196 210 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.268 210 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.268 210 G C 0.327 175.249 174.900 0.036 0.000 0.975 210 G CA 0.258 45.382 45.100 0.041 0.000 0.648 210 G HN 0.228 nan 8.290 nan 0.000 0.538 211 K N 1.462 121.897 120.400 0.057 0.000 2.205 211 K HA 0.425 4.744 4.320 -0.001 0.000 0.279 211 K C -2.185 174.442 176.600 0.044 0.000 1.027 211 K CA -2.092 54.214 56.287 0.033 0.000 0.932 211 K CB 1.584 34.105 32.500 0.036 0.000 1.032 211 K HN 0.217 nan 8.250 nan 0.000 0.466 212 P HA 0.045 nan 4.420 nan 0.000 0.274 212 P C -0.455 176.982 177.300 0.227 0.000 1.231 212 P CA -0.287 62.872 63.100 0.098 0.000 0.790 212 P CB 0.865 32.615 31.700 0.084 0.000 0.951 213 S N 0.655 116.367 115.700 0.020 0.000 2.638 213 S HA 0.883 5.353 4.470 -0.001 0.000 0.298 213 S C 0.023 174.131 174.600 -0.821 0.000 1.111 213 S CA -0.665 57.380 58.200 -0.259 0.000 1.027 213 S CB 1.597 64.470 63.200 -0.545 0.000 1.064 213 S HN 0.708 nan 8.310 nan 0.000 0.525 214 G N -0.057 108.021 108.800 -1.203 0.000 2.695 214 G HA2 0.751 4.710 3.960 -0.001 0.000 0.290 214 G HA3 0.751 4.710 3.960 -0.001 0.000 0.290 214 G C -1.703 172.721 174.900 -0.794 0.000 1.410 214 G CA -0.822 43.395 45.100 -1.472 0.000 0.844 214 G HN 0.982 nan 8.290 nan 0.000 0.478 215 I N -0.813 119.456 120.570 -0.503 0.000 2.947 215 I HA 0.492 4.661 4.170 -0.001 0.000 0.301 215 I C -1.942 174.073 176.117 -0.169 0.000 1.453 215 I CA -0.995 59.895 61.300 -0.682 0.000 0.984 215 I CB 2.338 40.034 38.000 -0.508 0.000 1.333 215 I HN 0.587 nan 8.210 nan 0.000 0.475 216 L N 5.755 126.823 121.223 -0.257 0.000 2.296 216 L HA 0.903 5.242 4.340 -0.001 0.000 0.286 216 L C -0.871 175.924 176.870 -0.125 0.000 1.023 216 L CA -0.065 54.736 54.840 -0.065 0.000 0.812 216 L CB 1.278 43.193 42.059 -0.241 0.000 1.223 216 L HN 0.600 nan 8.230 nan 0.000 0.421 217 A N 6.441 129.243 122.820 -0.030 0.000 2.741 217 A HA 0.546 4.865 4.320 -0.001 0.000 0.298 217 A C -2.297 175.294 177.584 0.011 0.000 1.153 217 A CA -0.555 51.496 52.037 0.023 0.000 0.816 217 A CB 0.564 19.681 19.000 0.194 0.000 1.396 217 A HN 0.619 nan 8.150 nan 0.000 0.407 218 P HA -0.032 nan 4.420 nan 0.000 0.225 218 P C 0.420 177.716 177.300 -0.006 0.000 1.148 218 P CA 0.853 63.941 63.100 -0.020 0.000 0.779 218 P CB 0.109 31.782 31.700 -0.044 0.000 0.780 219 V N 1.903 121.808 119.914 -0.014 0.000 2.432 219 V HA 0.060 4.179 4.120 -0.001 0.000 0.271 219 V C 2.061 178.136 176.094 -0.031 0.000 1.046 219 V CA 0.021 62.306 62.300 -0.026 0.000 0.945 219 V CB 0.703 32.500 31.823 -0.043 0.000 0.992 219 V HN 0.062 nan 8.190 nan 0.000 0.471 220 E N 4.442 124.629 120.200 -0.022 0.000 2.070 220 E HA -0.260 4.090 4.350 -0.001 0.000 0.197 220 E C 2.138 178.700 176.600 -0.064 0.000 1.004 220 E CA 1.748 58.134 56.400 -0.022 0.000 0.805 220 E CB 0.051 29.746 29.700 -0.009 0.000 0.744 220 E HN 0.895 nan 8.360 nan 0.000 0.451 221 A N 1.600 124.369 122.820 -0.085 0.000 1.865 221 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 221 A C 1.865 179.306 177.584 -0.237 0.000 1.191 221 A CA 2.100 54.060 52.037 -0.128 0.000 0.623 221 A CB -0.712 18.220 19.000 -0.113 0.000 0.826 221 A HN 0.345 nan 8.150 nan 0.000 0.444 222 D N 0.176 120.407 120.400 -0.282 0.000 2.104 222 D HA -0.113 4.527 4.640 -0.001 0.000 0.194 222 D C 2.261 178.208 176.300 -0.589 0.000 0.994 222 D CA 1.557 55.215 54.000 -0.571 0.000 0.830 222 D CB -0.566 40.035 40.800 -0.331 0.000 0.959 222 D HN 0.456 nan 8.370 nan 0.000 0.452 223 A N 1.667 124.384 122.820 -0.172 0.000 1.883 223 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 223 A C 2.216 179.762 177.584 -0.063 0.000 1.186 223 A CA 1.453 53.489 52.037 -0.002 0.000 0.624 223 A CB -0.569 18.457 19.000 0.044 0.000 0.822 223 A HN 0.135 nan 8.150 nan 0.000 0.444 224 R N -1.187 119.249 120.500 -0.107 0.000 2.115 224 R HA -0.092 4.247 4.340 -0.001 0.000 0.230 224 R C 2.481 178.692 176.300 -0.148 0.000 1.111 224 R CA 1.333 57.384 56.100 -0.081 0.000 0.976 224 R CB -0.281 29.984 30.300 -0.058 0.000 0.870 224 R HN 0.625 nan 8.270 nan 0.000 0.445 225 R N 0.133 120.423 120.500 -0.350 0.000 2.073 225 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 225 R C 1.650 177.548 176.300 -0.670 0.000 1.120 225 R CA 1.341 57.136 56.100 -0.509 0.000 0.967 225 R CB -0.147 29.693 30.300 -0.767 0.000 0.862 225 R HN 0.142 nan 8.270 nan 0.000 0.436 226 Y N 0.972 120.979 120.300 -0.489 0.000 2.224 226 Y HA -0.141 4.409 4.550 -0.001 0.000 0.289 226 Y C 2.104 178.021 175.900 0.028 0.000 1.146 226 Y CA 0.863 58.802 58.100 -0.267 0.000 1.182 226 Y CB -0.509 37.896 38.460 -0.092 0.000 0.983 226 Y HN 0.050 nan 8.280 nan 0.000 0.524 227 L N 0.139 121.441 121.223 0.131 0.000 2.083 227 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 227 L C 2.463 179.425 176.870 0.152 0.000 1.083 227 L CA 1.974 56.887 54.840 0.123 0.000 0.752 227 L CB -0.566 41.547 42.059 0.091 0.000 0.899 227 L HN 0.353 nan 8.230 nan 0.000 0.433 228 E N -0.829 119.465 120.200 0.157 0.000 2.208 228 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 228 E C 1.695 178.525 176.600 0.383 0.000 0.988 228 E CA 0.788 57.320 56.400 0.220 0.000 0.828 228 E CB -0.330 29.488 29.700 0.196 0.000 0.763 228 E HN 0.409 nan 8.360 nan 0.000 0.478 229 W N 0.935 122.340 121.300 0.175 0.000 2.961 229 W HA 0.280 4.939 4.660 -0.001 0.000 0.240 229 W C 1.522 178.171 176.519 0.217 0.000 1.305 229 W CA 1.092 58.580 57.345 0.238 0.000 1.465 229 W CB 0.171 29.874 29.460 0.406 0.000 1.135 229 W HN 0.465 nan 8.180 nan 0.000 0.688 230 G N -1.115 107.880 108.800 0.325 0.000 2.278 230 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.210 230 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.210 230 G C 0.651 175.543 174.900 -0.013 0.000 1.000 230 G CA -0.326 44.860 45.100 0.144 0.000 0.635 230 G HN 0.445 nan 8.290 nan 0.000 0.495 231 A N 0.955 123.680 122.820 -0.159 0.000 2.584 231 A HA 0.485 4.805 4.320 -0.001 0.000 0.239 231 A C 1.638 179.136 177.584 -0.143 0.000 1.043 231 A CA 2.061 53.841 52.037 -0.428 0.000 0.756 231 A CB 0.100 18.739 19.000 -0.602 0.000 0.963 231 A HN 1.492 nan 8.150 nan 0.000 0.511 232 T N 0.334 114.825 114.554 -0.106 0.000 2.988 232 T HA 0.198 4.548 4.350 -0.001 0.000 0.240 232 T C 0.401 175.218 174.700 0.194 0.000 1.014 232 T CA 0.735 62.877 62.100 0.069 0.000 1.155 232 T CB -0.309 68.619 68.868 0.099 0.000 0.872 232 T HN 0.897 nan 8.240 nan 0.000 0.440 233 F N 2.839 122.799 119.950 0.016 0.000 2.377 233 F HA 0.780 5.307 4.527 -0.001 0.000 0.360 233 F C -1.027 175.073 175.800 0.500 0.000 1.147 233 F CA -2.418 55.656 58.000 0.124 0.000 1.170 233 F CB -0.020 38.761 39.000 -0.366 0.000 1.339 233 F HN -0.167 nan 8.300 nan 0.000 0.552 234 V N 3.836 124.131 119.914 0.636 0.000 2.448 234 V HA 0.737 4.856 4.120 -0.001 0.000 0.295 234 V C 0.135 176.543 176.094 0.525 0.000 1.025 234 V CA -1.016 61.580 62.300 0.493 0.000 0.859 234 V CB 1.386 33.364 31.823 0.259 0.000 0.988 234 V HN 1.012 nan 8.190 nan 0.000 0.431 235 A N 4.084 127.148 122.820 0.406 0.000 2.269 235 A HA 0.542 4.862 4.320 -0.001 0.000 0.302 235 A C 0.714 178.351 177.584 0.089 0.000 1.266 235 A CA -0.146 51.948 52.037 0.096 0.000 0.894 235 A CB 0.913 20.030 19.000 0.196 0.000 1.147 235 A HN 1.407 nan 8.150 nan 0.000 0.537 236 V N 1.008 120.961 119.914 0.066 0.000 3.633 236 V HA 0.584 4.703 4.120 -0.001 0.000 0.283 236 V C 0.716 176.837 176.094 0.044 0.000 1.305 236 V CA 0.687 63.041 62.300 0.091 0.000 1.153 236 V CB -1.235 30.689 31.823 0.169 0.000 0.950 236 V HN 1.550 nan 8.190 nan 0.000 0.432 237 G N -0.101 108.686 108.800 -0.022 0.000 2.323 237 G HA2 0.502 4.462 3.960 -0.001 0.000 0.291 237 G HA3 0.502 4.462 3.960 -0.001 0.000 0.291 237 G C -0.982 173.889 174.900 -0.049 0.000 1.278 237 G CA -0.011 45.071 45.100 -0.029 0.000 0.860 237 G HN 1.153 nan 8.290 nan 0.000 0.504 238 S N -1.118 114.575 115.700 -0.012 0.000 2.564 238 S HA 0.588 5.057 4.470 -0.001 0.000 0.274 238 S C 0.624 175.243 174.600 0.032 0.000 1.124 238 S CA 0.478 58.702 58.200 0.039 0.000 0.869 238 S CB 2.193 65.454 63.200 0.101 0.000 1.105 238 S HN 0.994 nan 8.310 nan 0.000 0.472 239 D N 1.514 121.927 120.400 0.023 0.000 2.104 239 D HA -0.194 4.446 4.640 -0.001 0.000 0.194 239 D C 1.762 178.123 176.300 0.102 0.000 0.994 239 D CA 1.306 55.330 54.000 0.039 0.000 0.830 239 D CB -0.535 40.259 40.800 -0.009 0.000 0.959 239 D HN 0.372 nan 8.370 nan 0.000 0.452 240 L N 0.937 122.219 121.223 0.097 0.000 1.989 240 L HA 0.012 4.352 4.340 -0.001 0.000 0.211 240 L C 2.409 179.373 176.870 0.158 0.000 1.071 240 L CA 2.582 57.505 54.840 0.138 0.000 0.749 240 L CB -1.124 40.998 42.059 0.104 0.000 0.890 240 L HN 0.191 nan 8.230 nan 0.000 0.431 241 G N -1.018 107.840 108.800 0.097 0.000 2.421 241 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 241 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 241 G C 1.628 176.576 174.900 0.080 0.000 1.171 241 G CA 1.537 46.677 45.100 0.067 0.000 0.775 241 G HN 0.522 nan 8.290 nan 0.000 0.543 242 V N -1.736 118.240 119.914 0.103 0.000 2.427 242 V HA -0.005 4.114 4.120 -0.001 0.000 0.248 242 V C 2.371 178.550 176.094 0.142 0.000 1.051 242 V CA 1.855 64.221 62.300 0.109 0.000 1.048 242 V CB -0.720 31.178 31.823 0.126 0.000 0.666 242 V HN 0.188 nan 8.190 nan 0.000 0.456 243 F N 2.134 122.101 119.950 0.029 0.000 2.102 243 F HA -0.001 4.525 4.527 -0.000 0.000 0.298 243 F C 2.523 178.337 175.800 0.024 0.000 1.105 243 F CA 2.238 60.255 58.000 0.028 0.000 1.239 243 F CB -0.464 38.551 39.000 0.025 0.000 0.991 243 F HN 0.213 nan 8.300 nan 0.000 0.474 244 R N 0.579 121.088 120.500 0.015 0.000 2.083 244 R HA -0.125 4.215 4.340 -0.001 0.000 0.237 244 R C 2.220 178.454 176.300 -0.110 0.000 1.137 244 R CA 2.304 58.353 56.100 -0.085 0.000 0.951 244 R CB -1.167 29.145 30.300 0.020 0.000 0.851 244 R HN 0.276 nan 8.270 nan 0.000 0.434 245 S N 0.288 115.959 115.700 -0.048 0.000 2.355 245 S HA -0.035 4.435 4.470 -0.001 0.000 0.222 245 S C 2.005 176.571 174.600 -0.056 0.000 1.031 245 S CA 1.055 59.232 58.200 -0.039 0.000 0.993 245 S CB -0.536 62.659 63.200 -0.008 0.000 0.859 245 S HN 0.556 nan 8.310 nan 0.000 0.453 246 A N 1.940 124.727 122.820 -0.056 0.000 1.883 246 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 246 A C 2.478 180.000 177.584 -0.102 0.000 1.186 246 A CA 2.354 54.362 52.037 -0.050 0.000 0.624 246 A CB -1.607 17.388 19.000 -0.007 0.000 0.822 246 A HN 0.645 nan 8.150 nan 0.000 0.444 247 T N -2.560 111.853 114.554 -0.235 0.000 2.708 247 T HA -0.222 4.127 4.350 -0.001 0.000 0.266 247 T C 1.976 176.591 174.700 -0.142 0.000 1.037 247 T CA 1.689 63.633 62.100 -0.259 0.000 1.146 247 T CB -0.444 68.111 68.868 -0.522 0.000 0.865 247 T HN 0.371 nan 8.240 nan 0.000 0.435 248 Q N 1.950 121.671 119.800 -0.132 0.000 2.061 248 Q HA -0.071 4.268 4.340 -0.001 0.000 0.204 248 Q C 2.296 178.275 176.000 -0.035 0.000 0.984 248 Q CA 2.024 57.785 55.803 -0.071 0.000 0.846 248 Q CB -0.509 28.192 28.738 -0.061 0.000 0.902 248 Q HN 0.693 nan 8.270 nan 0.000 0.421 249 K N -0.642 119.738 120.400 -0.033 0.000 2.032 249 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 249 K C 1.998 178.608 176.600 0.016 0.000 1.048 249 K CA 1.450 57.730 56.287 -0.012 0.000 0.927 249 K CB -0.396 32.096 32.500 -0.013 0.000 0.712 249 K HN 0.308 nan 8.250 nan 0.000 0.441 250 L N 1.078 122.318 121.223 0.028 0.000 2.042 250 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 250 L C 2.199 179.173 176.870 0.173 0.000 1.076 250 L CA 2.181 57.083 54.840 0.105 0.000 0.749 250 L CB -0.766 41.334 42.059 0.069 0.000 0.893 250 L HN 0.256 nan 8.230 nan 0.000 0.432 251 A N -0.999 121.872 122.820 0.085 0.000 1.898 251 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 251 A C 1.997 179.647 177.584 0.110 0.000 1.181 251 A CA 1.758 53.850 52.037 0.092 0.000 0.620 251 A CB -0.757 18.258 19.000 0.026 0.000 0.819 251 A HN 0.538 nan 8.150 nan 0.000 0.442 252 D N -0.663 119.771 120.400 0.056 0.000 2.144 252 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 252 D C 2.104 178.402 176.300 -0.004 0.000 0.978 252 D CA 1.887 55.901 54.000 0.024 0.000 0.833 252 D CB -0.580 40.218 40.800 -0.002 0.000 0.961 252 D HN 0.559 nan 8.370 nan 0.000 0.470 253 T N -2.136 112.400 114.554 -0.030 0.000 3.163 253 T HA -0.072 4.277 4.350 -0.001 0.000 0.260 253 T C 1.189 175.628 174.700 -0.435 0.000 1.156 253 T CA 0.604 62.576 62.100 -0.214 0.000 1.072 253 T CB -0.310 68.394 68.868 -0.274 0.000 0.937 253 T HN -0.006 nan 8.240 nan 0.000 0.528 254 F N -0.041 119.901 119.950 -0.013 0.000 2.789 254 F HA 0.514 5.041 4.527 -0.001 0.000 0.320 254 F C 2.105 177.899 175.800 -0.010 0.000 1.079 254 F CA -0.412 57.582 58.000 -0.010 0.000 1.205 254 F CB 0.711 39.705 39.000 -0.010 0.000 1.046 254 F HN 0.074 nan 8.300 nan 0.000 0.586 255 K N -0.270 120.209 120.400 0.133 0.000 2.412 255 K HA 0.174 4.494 4.320 -0.001 0.000 0.202 255 K C -0.181 176.438 176.600 0.032 0.000 1.102 255 K CA 0.002 56.336 56.287 0.077 0.000 1.027 255 K CB 0.911 33.452 32.500 0.068 0.000 0.931 255 K HN -0.185 nan 8.250 nan 0.000 0.557 256 K N 0.000 120.408 120.400 0.013 0.000 2.780 256 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 256 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 256 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543