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 2w06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.370 32.600 -0.383 0.000 1.302 2 E N 0.370 120.560 120.200 -0.018 0.000 2.331 2 E HA -0.134 4.219 4.350 0.006 0.000 0.199 2 E C 0.637 177.208 176.600 -0.048 0.000 1.008 2 E CA 1.198 57.581 56.400 -0.029 0.000 0.843 2 E CB -0.465 29.212 29.700 -0.037 0.000 0.761 2 E HN 0.535 nan 8.360 nan 0.000 0.507 3 N N 0.033 118.698 118.700 -0.058 0.000 2.521 3 N HA 0.041 4.785 4.740 0.006 0.000 0.188 3 N C -0.643 174.532 175.510 -0.558 0.000 1.146 3 N CA 0.528 53.413 53.050 -0.276 0.000 0.893 3 N CB 0.039 38.325 38.487 -0.336 0.000 0.975 3 N HN 0.106 nan 8.380 nan 0.000 0.451 4 F N 0.062 119.951 119.950 -0.100 0.000 2.565 4 F HA 0.305 4.835 4.527 0.005 0.000 0.313 4 F C 0.278 176.020 175.800 -0.098 0.000 1.091 4 F CA -1.016 56.927 58.000 -0.095 0.000 0.915 4 F CB 1.835 40.770 39.000 -0.107 0.000 1.208 4 F HN -0.268 nan 8.300 nan 0.000 0.453 5 Q N 2.694 122.545 119.800 0.085 0.000 2.394 5 Q HA 0.472 4.815 4.340 0.006 0.000 0.259 5 Q C -0.555 175.458 176.000 0.021 0.000 1.021 5 Q CA -0.689 55.125 55.803 0.018 0.000 0.805 5 Q CB 1.326 30.057 28.738 -0.012 0.000 1.226 5 Q HN 0.806 nan 8.270 nan 0.000 0.476 6 K N 2.574 122.959 120.400 -0.024 0.000 2.447 6 K HA 0.165 4.488 4.320 0.006 0.000 0.281 6 K C 0.291 176.899 176.600 0.013 0.000 1.031 6 K CA 0.104 56.368 56.287 -0.039 0.000 1.019 6 K CB 0.696 33.066 32.500 -0.217 0.000 0.918 6 K HN 0.564 nan 8.250 nan 0.000 0.476 7 V N 1.588 121.529 119.914 0.046 0.000 2.403 7 V HA 0.075 4.199 4.120 0.006 0.000 0.239 7 V C 0.841 176.984 176.094 0.080 0.000 1.041 7 V CA 1.692 64.012 62.300 0.034 0.000 1.051 7 V CB -0.304 31.508 31.823 -0.018 0.000 0.704 7 V HN 1.053 nan 8.190 nan 0.000 0.472 8 E N -0.519 119.762 120.200 0.135 0.000 2.423 8 E HA 0.366 4.719 4.350 0.006 0.000 0.280 8 E C -1.066 175.647 176.600 0.188 0.000 1.030 8 E CA -0.929 55.563 56.400 0.154 0.000 0.812 8 E CB 1.856 31.603 29.700 0.078 0.000 1.313 8 E HN 0.077 nan 8.360 nan 0.000 0.456 9 K N 2.044 122.481 120.400 0.062 0.000 2.316 9 K HA 0.240 4.563 4.320 0.006 0.000 0.289 9 K C 0.364 176.880 176.600 -0.141 0.000 1.070 9 K CA -0.225 55.911 56.287 -0.252 0.000 0.928 9 K CB 0.465 32.775 32.500 -0.316 0.000 1.039 9 K HN 0.593 nan 8.250 nan 0.000 0.480 10 I N 2.522 123.014 120.570 -0.131 0.000 2.333 10 I HA 0.013 4.186 4.170 0.006 0.000 0.246 10 I C 1.227 177.295 176.117 -0.082 0.000 1.106 10 I CA 0.979 62.254 61.300 -0.041 0.000 1.411 10 I CB 0.074 38.087 38.000 0.023 0.000 1.082 10 I HN 0.866 nan 8.210 nan 0.000 0.420 11 G N -0.455 108.262 108.800 -0.139 0.000 2.320 11 G HA2 0.456 4.419 3.960 0.006 0.000 0.296 11 G HA3 0.456 4.419 3.960 0.006 0.000 0.296 11 G C -1.551 173.269 174.900 -0.133 0.000 1.306 11 G CA -0.052 44.976 45.100 -0.120 0.000 0.836 11 G HN 0.040 nan 8.290 nan 0.000 0.517 12 E N -0.456 119.683 120.200 -0.102 0.000 2.101 12 E HA 0.701 5.054 4.350 0.006 0.000 0.260 12 E C 0.665 177.216 176.600 -0.081 0.000 0.897 12 E CA -0.116 56.233 56.400 -0.085 0.000 0.744 12 E CB 0.919 30.575 29.700 -0.073 0.000 1.140 12 E HN 1.659 nan 8.360 nan 0.000 0.419 13 G N 0.330 109.092 108.800 -0.064 0.000 2.588 13 G HA2 0.276 4.239 3.960 0.006 0.000 0.278 13 G HA3 0.276 4.239 3.960 0.006 0.000 0.278 13 G C 1.236 176.051 174.900 -0.140 0.000 1.307 13 G CA 0.617 45.668 45.100 -0.082 0.000 1.016 13 G HN 0.461 nan 8.290 nan 0.000 0.503 14 T N -0.670 113.730 114.554 -0.258 0.000 2.788 14 T HA -0.113 4.240 4.350 0.006 0.000 0.268 14 T C 1.760 176.107 174.700 -0.590 0.000 1.044 14 T CA 1.902 63.700 62.100 -0.504 0.000 1.139 14 T CB -0.280 68.096 68.868 -0.821 0.000 0.867 14 T HN 0.494 nan 8.240 nan 0.000 0.454 15 Y N 0.256 120.533 120.300 -0.037 0.000 2.559 15 Y HA 0.503 5.057 4.550 0.006 0.000 0.279 15 Y C 1.555 177.481 175.900 0.043 0.000 1.117 15 Y CA -0.228 57.882 58.100 0.017 0.000 1.263 15 Y CB 0.491 38.981 38.460 0.051 0.000 1.230 15 Y HN 0.262 nan 8.280 nan 0.000 0.528 16 G N -0.645 108.259 108.800 0.173 0.000 2.645 16 G HA2 0.473 4.436 3.960 0.006 0.000 0.292 16 G HA3 0.473 4.436 3.960 0.006 0.000 0.292 16 G C -1.687 173.262 174.900 0.083 0.000 1.415 16 G CA -0.787 44.388 45.100 0.125 0.000 0.785 16 G HN -0.199 nan 8.290 nan 0.000 0.483 17 V N -0.229 119.735 119.914 0.083 0.000 2.843 17 V HA 0.342 4.465 4.120 0.006 0.000 0.305 17 V C 0.250 176.366 176.094 0.036 0.000 1.065 17 V CA -0.189 62.114 62.300 0.005 0.000 1.116 17 V CB 1.355 33.174 31.823 -0.007 0.000 0.968 17 V HN 0.480 nan 8.190 nan 0.000 0.487 18 V N 5.081 124.942 119.914 -0.088 0.000 2.384 18 V HA 0.460 4.583 4.120 0.006 0.000 0.287 18 V C -0.856 175.177 176.094 -0.101 0.000 1.020 18 V CA -0.648 61.656 62.300 0.006 0.000 0.850 18 V CB 1.143 32.971 31.823 0.009 0.000 0.987 18 V HN 0.704 nan 8.190 nan 0.000 0.436 19 Y N 2.468 122.818 120.300 0.084 0.000 2.468 19 Y HA 0.491 5.044 4.550 0.005 0.000 0.342 19 Y C 0.324 176.267 175.900 0.073 0.000 1.021 19 Y CA -0.853 57.288 58.100 0.068 0.000 1.079 19 Y CB 1.847 40.336 38.460 0.049 0.000 1.226 19 Y HN 0.474 nan 8.280 nan 0.000 0.460 20 K N 2.126 122.655 120.400 0.215 0.000 2.258 20 K HA 0.772 5.095 4.320 0.006 0.000 0.284 20 K C -1.109 175.514 176.600 0.039 0.000 1.051 20 K CA -0.171 56.148 56.287 0.054 0.000 0.923 20 K CB 0.421 32.874 32.500 -0.079 0.000 1.046 20 K HN 0.809 nan 8.250 nan 0.000 0.474 21 A N 4.122 126.948 122.820 0.009 0.000 2.527 21 A HA 0.574 4.898 4.320 0.006 0.000 0.293 21 A C -1.409 176.213 177.584 0.064 0.000 1.117 21 A CA -0.933 51.140 52.037 0.061 0.000 0.723 21 A CB 1.504 20.577 19.000 0.121 0.000 1.313 21 A HN 0.826 nan 8.150 nan 0.000 0.411 22 R N 1.490 122.043 120.500 0.088 0.000 2.480 22 R HA 0.261 4.604 4.340 0.006 0.000 0.306 22 R C -1.066 175.238 176.300 0.005 0.000 0.958 22 R CA -0.624 55.498 56.100 0.036 0.000 0.861 22 R CB 0.951 31.237 30.300 -0.023 0.000 1.171 22 R HN 0.798 nan 8.270 nan 0.000 0.445 23 N N 4.106 122.762 118.700 -0.073 0.000 2.406 23 N HA -0.031 4.712 4.740 0.006 0.000 0.274 23 N C 0.211 175.545 175.510 -0.293 0.000 1.249 23 N CA 0.429 53.244 53.050 -0.392 0.000 0.951 23 N CB 0.842 39.152 38.487 -0.295 0.000 1.241 23 N HN 0.648 nan 8.380 nan 0.000 0.485 24 K N 2.689 122.897 120.400 -0.319 0.000 2.293 24 K HA -0.216 4.107 4.320 0.006 0.000 0.204 24 K C 1.732 178.232 176.600 -0.167 0.000 1.045 24 K CA 1.647 57.816 56.287 -0.197 0.000 0.933 24 K CB -0.121 32.271 32.500 -0.180 0.000 0.736 24 K HN 0.490 nan 8.250 nan 0.000 0.463 25 L N -0.019 121.082 121.223 -0.203 0.000 2.276 25 L HA 0.003 4.347 4.340 0.006 0.000 0.194 25 L C 2.479 179.284 176.870 -0.108 0.000 1.099 25 L CA 1.769 56.524 54.840 -0.142 0.000 0.800 25 L CB -1.726 40.244 42.059 -0.149 0.000 0.994 25 L HN 0.374 nan 8.230 nan 0.000 0.475 26 T N -3.602 110.882 114.554 -0.116 0.000 3.113 26 T HA 0.307 4.660 4.350 0.006 0.000 0.256 26 T C 1.696 176.362 174.700 -0.056 0.000 1.131 26 T CA 1.094 63.151 62.100 -0.072 0.000 1.074 26 T CB -0.455 68.379 68.868 -0.056 0.000 0.944 26 T HN 2.160 nan 8.240 nan 0.000 0.516 27 G N 1.105 109.862 108.800 -0.072 0.000 2.175 27 G HA2 -0.317 3.646 3.960 0.006 0.000 0.265 27 G HA3 -0.317 3.646 3.960 0.006 0.000 0.265 27 G C -0.139 174.742 174.900 -0.032 0.000 0.979 27 G CA 0.461 45.530 45.100 -0.051 0.000 0.663 27 G HN 0.772 nan 8.290 nan 0.000 0.533 28 E N -0.310 119.875 120.200 -0.025 0.000 2.373 28 E HA 0.425 4.778 4.350 0.006 0.000 0.267 28 E C 0.217 176.827 176.600 0.018 0.000 1.032 28 E CA -0.473 55.933 56.400 0.010 0.000 0.889 28 E CB 0.809 30.527 29.700 0.031 0.000 0.984 28 E HN 0.085 nan 8.360 nan 0.000 0.425 29 V N 5.666 125.588 119.914 0.013 0.000 2.407 29 V HA 0.310 4.433 4.120 0.006 0.000 0.278 29 V C 0.104 176.203 176.094 0.009 0.000 1.037 29 V CA -0.284 61.982 62.300 -0.057 0.000 0.900 29 V CB 0.934 32.660 31.823 -0.162 0.000 0.983 29 V HN 0.535 nan 8.190 nan 0.000 0.459 30 V N 2.450 122.382 119.914 0.030 0.000 3.167 30 V HA 1.029 5.153 4.120 0.006 0.000 0.310 30 V C -0.259 175.949 176.094 0.190 0.000 1.207 30 V CA -1.015 61.386 62.300 0.167 0.000 1.059 30 V CB 2.156 34.104 31.823 0.208 0.000 1.079 30 V HN 0.971 nan 8.190 nan 0.000 0.446 31 A N 1.915 124.922 122.820 0.311 0.000 2.267 31 A HA 0.796 5.119 4.320 0.006 0.000 0.315 31 A C -0.948 176.793 177.584 0.260 0.000 1.297 31 A CA -0.425 51.810 52.037 0.330 0.000 0.865 31 A CB 0.671 19.884 19.000 0.355 0.000 1.165 31 A HN 1.252 nan 8.150 nan 0.000 0.513 32 L N 2.361 123.696 121.223 0.188 0.000 2.275 32 L HA 0.538 4.882 4.340 0.006 0.000 0.288 32 L C 0.068 177.077 176.870 0.233 0.000 1.046 32 L CA 0.023 54.935 54.840 0.120 0.000 0.805 32 L CB 1.097 43.137 42.059 -0.031 0.000 1.193 32 L HN 0.626 nan 8.230 nan 0.000 0.426 33 K N 5.141 125.693 120.400 0.254 0.000 2.394 33 K HA 0.334 4.658 4.320 0.006 0.000 0.260 33 K C -0.913 175.830 176.600 0.237 0.000 0.967 33 K CA -0.685 55.764 56.287 0.270 0.000 0.855 33 K CB 0.938 33.636 32.500 0.330 0.000 1.101 33 K HN 0.571 nan 8.250 nan 0.000 0.433 34 K N 6.611 127.145 120.400 0.224 0.000 2.262 34 K HA 0.199 4.522 4.320 0.006 0.000 0.282 34 K C -0.257 176.366 176.600 0.040 0.000 1.066 34 K CA -0.671 55.662 56.287 0.077 0.000 0.901 34 K CB 0.587 33.167 32.500 0.135 0.000 1.089 34 K HN 0.528 nan 8.250 nan 0.000 0.476 35 I N 3.645 124.192 120.570 -0.038 0.000 2.519 35 I HA 0.136 4.309 4.170 0.006 0.000 0.287 35 I C 1.295 177.425 176.117 0.023 0.000 1.047 35 I CA 0.277 61.615 61.300 0.063 0.000 1.381 35 I CB 0.699 38.725 38.000 0.043 0.000 1.417 35 I HN 0.754 nan 8.210 nan 0.000 0.540 45 P HA 0.112 nan 4.420 nan 0.000 0.265 45 P C 1.136 178.344 177.300 -0.153 0.000 1.187 45 P CA 0.452 63.466 63.100 -0.143 0.000 0.766 45 P CB 0.664 32.279 31.700 -0.142 0.000 0.820 46 S N 0.103 115.747 115.700 -0.094 0.000 2.423 46 S HA -0.175 4.298 4.470 0.006 0.000 0.231 46 S C 1.903 176.455 174.600 -0.081 0.000 1.014 46 S CA 1.557 59.709 58.200 -0.080 0.000 0.965 46 S CB -1.086 62.091 63.200 -0.038 0.000 0.785 46 S HN 0.592 nan 8.310 nan 0.000 0.495 47 T N 1.745 116.254 114.554 -0.074 0.000 2.746 47 T HA -0.008 4.346 4.350 0.006 0.000 0.267 47 T C 1.949 176.608 174.700 -0.068 0.000 1.039 47 T CA 1.670 63.739 62.100 -0.052 0.000 1.142 47 T CB -0.899 67.948 68.868 -0.035 0.000 0.866 47 T HN 0.615 nan 8.240 nan 0.000 0.444 48 A N 1.747 124.487 122.820 -0.134 0.000 1.902 48 A HA 0.041 4.364 4.320 0.006 0.000 0.217 48 A C 2.289 179.785 177.584 -0.147 0.000 1.181 48 A CA 1.426 53.359 52.037 -0.174 0.000 0.623 48 A CB -0.656 18.087 19.000 -0.428 0.000 0.818 48 A HN 0.550 nan 8.150 nan 0.000 0.443 49 I N 0.191 120.652 120.570 -0.183 0.000 2.118 49 I HA -0.315 3.859 4.170 0.006 0.000 0.241 49 I C 3.195 179.267 176.117 -0.074 0.000 1.070 49 I CA 2.162 63.367 61.300 -0.158 0.000 1.327 49 I CB -1.936 35.966 38.000 -0.163 0.000 1.034 49 I HN 0.523 nan 8.210 nan 0.000 0.405 50 R N 0.900 121.370 120.500 -0.051 0.000 2.073 50 R HA -0.168 4.175 4.340 0.006 0.000 0.234 50 R C 2.414 178.713 176.300 -0.001 0.000 1.134 50 R CA 2.234 58.323 56.100 -0.018 0.000 0.952 50 R CB -1.928 28.365 30.300 -0.011 0.000 0.850 50 R HN 0.588 nan 8.270 nan 0.000 0.433 51 E N 1.231 121.433 120.200 0.003 0.000 2.058 51 E HA -0.103 4.251 4.350 0.006 0.000 0.194 51 E C 2.075 178.699 176.600 0.040 0.000 0.997 51 E CA 1.492 57.911 56.400 0.032 0.000 0.801 51 E CB -0.403 29.327 29.700 0.051 0.000 0.746 51 E HN 0.540 nan 8.360 nan 0.000 0.450 52 I N 1.562 122.147 120.570 0.026 0.000 2.286 52 I HA -0.172 4.002 4.170 0.006 0.000 0.248 52 I C 2.626 178.753 176.117 0.017 0.000 1.115 52 I CA 1.715 63.033 61.300 0.030 0.000 1.392 52 I CB -1.312 36.690 38.000 0.003 0.000 1.065 52 I HN 0.212 nan 8.210 nan 0.000 0.418 53 S N 1.215 116.916 115.700 0.003 0.000 2.387 53 S HA -0.143 4.330 4.470 0.006 0.000 0.230 53 S C 2.108 176.720 174.600 0.020 0.000 1.035 53 S CA 1.187 59.391 58.200 0.005 0.000 1.014 53 S CB -0.390 62.812 63.200 0.003 0.000 0.836 53 S HN 0.403 nan 8.310 nan 0.000 0.466 54 L N 0.936 122.177 121.223 0.030 0.000 2.093 54 L HA -0.053 4.290 4.340 0.006 0.000 0.208 54 L C 2.107 179.006 176.870 0.047 0.000 1.085 54 L CA 0.890 55.754 54.840 0.040 0.000 0.755 54 L CB -0.614 41.473 42.059 0.047 0.000 0.904 54 L HN 0.297 nan 8.230 nan 0.000 0.435 55 L N 0.421 121.679 121.223 0.058 0.000 2.191 55 L HA -0.208 4.135 4.340 0.006 0.000 0.212 55 L C 3.159 180.067 176.870 0.064 0.000 1.103 55 L CA 1.376 56.264 54.840 0.080 0.000 0.769 55 L CB -0.943 41.184 42.059 0.114 0.000 0.908 55 L HN 0.288 nan 8.230 nan 0.000 0.438 56 K N 0.600 121.021 120.400 0.034 0.000 2.283 56 K HA -0.154 4.169 4.320 0.006 0.000 0.202 56 K C 1.701 178.318 176.600 0.029 0.000 1.048 56 K CA 1.486 57.783 56.287 0.017 0.000 0.948 56 K CB -0.559 31.940 32.500 -0.000 0.000 0.742 56 K HN 0.553 nan 8.250 nan 0.000 0.458 57 E N -0.809 119.412 120.200 0.036 0.000 2.447 57 E HA 0.105 4.459 4.350 0.006 0.000 0.195 57 E C -0.005 176.625 176.600 0.049 0.000 1.028 57 E CA -0.336 56.088 56.400 0.039 0.000 0.876 57 E CB 0.154 29.878 29.700 0.040 0.000 0.885 57 E HN 0.327 nan 8.360 nan 0.000 0.500 58 L N 2.709 123.964 121.223 0.053 0.000 2.395 58 L HA 0.140 4.484 4.340 0.006 0.000 0.268 58 L C -1.025 175.913 176.870 0.115 0.000 1.223 58 L CA 0.336 55.232 54.840 0.093 0.000 1.093 58 L CB -0.563 41.532 42.059 0.060 0.000 1.349 58 L HN -0.101 nan 8.230 nan 0.000 0.427 59 N N 2.584 121.320 118.700 0.060 0.000 2.421 59 N HA 0.533 5.276 4.740 0.006 0.000 0.285 59 N C -1.247 174.045 175.510 -0.364 0.000 1.027 59 N CA -0.706 52.294 53.050 -0.083 0.000 0.918 59 N CB 1.028 39.485 38.487 -0.051 0.000 1.152 59 N HN 0.514 nan 8.380 nan 0.000 0.485 60 H N 1.003 119.774 119.070 -0.498 0.000 3.079 60 H HA 0.236 4.795 4.556 0.006 0.000 0.356 60 H C -2.337 172.781 175.328 -0.349 0.000 1.221 60 H CA -1.450 54.194 56.048 -0.673 0.000 1.185 60 H CB 1.854 30.930 29.762 -1.143 0.000 1.882 60 H HN 0.304 nan 8.280 nan 0.000 0.543 61 P HA -0.083 nan 4.420 nan 0.000 0.218 61 P C -0.213 177.018 177.300 -0.116 0.000 1.146 61 P CA 1.450 64.358 63.100 -0.320 0.000 0.813 61 P CB 0.186 31.652 31.700 -0.390 0.000 0.778 62 N N -1.394 117.356 118.700 0.082 0.000 2.238 62 N HA 0.120 4.863 4.740 0.006 0.000 0.222 62 N C -0.505 175.020 175.510 0.025 0.000 1.133 62 N CA -0.080 53.013 53.050 0.073 0.000 0.854 62 N CB 0.331 38.872 38.487 0.089 0.000 1.041 62 N HN 0.025 nan 8.380 nan 0.000 0.510 63 I N 1.311 121.889 120.570 0.013 0.000 2.436 63 I HA 0.238 4.412 4.170 0.006 0.000 0.289 63 I C 0.091 176.227 176.117 0.032 0.000 1.010 63 I CA -1.019 60.286 61.300 0.009 0.000 1.098 63 I CB 1.627 39.606 38.000 -0.035 0.000 1.266 63 I HN -0.252 nan 8.210 nan 0.000 0.434 64 V N 6.234 126.178 119.914 0.049 0.000 2.458 64 V HA -0.040 4.083 4.120 0.006 0.000 0.287 64 V C 0.985 177.197 176.094 0.195 0.000 1.009 64 V CA -0.168 62.174 62.300 0.069 0.000 1.091 64 V CB -0.039 31.771 31.823 -0.021 0.000 0.960 64 V HN 0.686 nan 8.190 nan 0.000 0.476 65 K N 4.601 125.103 120.400 0.170 0.000 2.451 65 K HA 0.126 4.449 4.320 0.006 0.000 0.280 65 K C -0.354 176.405 176.600 0.265 0.000 1.020 65 K CA -0.619 55.773 56.287 0.174 0.000 1.008 65 K CB 0.438 32.992 32.500 0.091 0.000 0.917 65 K HN 0.531 nan 8.250 nan 0.000 0.478 66 L N 7.358 128.677 121.223 0.161 0.000 2.312 66 L HA 0.141 4.485 4.340 0.006 0.000 0.287 66 L C 0.451 177.250 176.870 -0.118 0.000 1.091 66 L CA 0.260 55.012 54.840 -0.146 0.000 0.846 66 L CB 0.294 42.252 42.059 -0.167 0.000 1.219 66 L HN 0.833 nan 8.230 nan 0.000 0.439 67 L N 2.549 123.708 121.223 -0.107 0.000 2.005 67 L HA 0.078 4.422 4.340 0.006 0.000 0.207 67 L C 0.310 177.152 176.870 -0.046 0.000 1.072 67 L CA 0.984 55.804 54.840 -0.033 0.000 0.744 67 L CB -0.221 41.854 42.059 0.026 0.000 0.895 67 L HN 0.582 nan 8.230 nan 0.000 0.433 68 D N -1.759 118.587 120.400 -0.090 0.000 2.596 68 D HA 0.404 5.048 4.640 0.006 0.000 0.234 68 D C -1.210 175.033 176.300 -0.096 0.000 1.181 68 D CA -0.259 53.711 54.000 -0.051 0.000 0.856 68 D CB 3.565 44.383 40.800 0.031 0.000 1.498 68 D HN -0.347 nan 8.370 nan 0.000 0.446 69 V N 2.190 122.080 119.914 -0.040 0.000 2.357 69 V HA 0.364 4.487 4.120 0.006 0.000 0.281 69 V C 0.031 176.153 176.094 0.048 0.000 1.015 69 V CA -0.558 61.728 62.300 -0.024 0.000 0.827 69 V CB 1.024 32.829 31.823 -0.031 0.000 1.018 69 V HN 0.369 nan 8.190 nan 0.000 0.432 70 I N 4.526 125.151 120.570 0.092 0.000 2.304 70 I HA 0.344 4.517 4.170 0.006 0.000 0.291 70 I C -0.246 176.026 176.117 0.259 0.000 1.018 70 I CA -0.408 60.987 61.300 0.159 0.000 1.260 70 I CB 0.756 38.840 38.000 0.140 0.000 1.390 70 I HN 0.599 nan 8.210 nan 0.000 0.475 71 H N 5.946 125.066 119.070 0.084 0.000 2.691 71 H HA 0.455 5.014 4.556 0.005 0.000 0.281 71 H C -0.756 174.615 175.328 0.071 0.000 1.121 71 H CA -0.637 55.445 56.048 0.057 0.000 1.254 71 H CB 0.570 30.335 29.762 0.005 0.000 1.390 71 H HN 0.657 nan 8.280 nan 0.000 0.491 72 T N 1.068 115.637 114.554 0.025 0.000 2.906 72 T HA 0.333 4.686 4.350 0.006 0.000 0.295 72 T C -0.105 174.580 174.700 -0.025 0.000 1.061 72 T CA -1.026 61.044 62.100 -0.051 0.000 1.000 72 T CB 1.530 70.428 68.868 0.049 0.000 1.103 72 T HN 0.595 nan 8.240 nan 0.000 0.486 73 E N 0.891 121.052 120.200 -0.066 0.000 2.328 73 E HA -0.368 3.985 4.350 0.006 0.000 0.233 73 E C 0.966 177.549 176.600 -0.030 0.000 1.219 73 E CA 0.784 57.167 56.400 -0.028 0.000 0.717 73 E CB -2.407 27.311 29.700 0.031 0.000 1.210 73 E HN 1.442 nan 8.360 nan 0.000 0.381 74 N N -3.484 115.159 118.700 -0.095 0.000 2.815 74 N HA -0.309 4.435 4.740 0.006 0.000 0.247 74 N C 0.221 175.771 175.510 0.067 0.000 1.030 74 N CA 2.410 55.458 53.050 -0.004 0.000 0.881 74 N CB -1.981 36.508 38.487 0.005 0.000 1.134 74 N HN 0.867 nan 8.380 nan 0.000 0.582 75 K N -0.585 119.844 120.400 0.047 0.000 2.208 75 K HA 0.942 5.265 4.320 0.006 0.000 0.247 75 K C -0.381 176.226 176.600 0.012 0.000 0.953 75 K CA -0.116 56.149 56.287 -0.036 0.000 0.837 75 K CB 1.698 34.123 32.500 -0.125 0.000 1.131 75 K HN 1.367 nan 8.250 nan 0.000 0.431 76 L N 1.880 122.976 121.223 -0.212 0.000 2.349 76 L HA 0.648 4.992 4.340 0.006 0.000 0.278 76 L C -1.736 174.941 176.870 -0.322 0.000 0.996 76 L CA -0.744 54.007 54.840 -0.148 0.000 0.825 76 L CB 0.994 42.952 42.059 -0.169 0.000 1.243 76 L HN 0.702 nan 8.230 nan 0.000 0.412 77 Y N 5.150 125.462 120.300 0.019 0.000 2.393 77 Y HA 0.631 5.183 4.550 0.005 0.000 0.341 77 Y C -0.502 175.364 175.900 -0.057 0.000 0.988 77 Y CA -0.796 57.294 58.100 -0.017 0.000 1.078 77 Y CB 1.752 40.172 38.460 -0.067 0.000 1.203 77 Y HN 0.349 nan 8.280 nan 0.000 0.453 78 L N 4.321 125.595 121.223 0.085 0.000 2.313 78 L HA 0.616 4.959 4.340 0.006 0.000 0.283 78 L C -0.942 175.835 176.870 -0.154 0.000 1.013 78 L CA -1.120 53.667 54.840 -0.088 0.000 0.816 78 L CB 1.463 43.491 42.059 -0.052 0.000 1.236 78 L HN 0.339 nan 8.230 nan 0.000 0.419 79 V N 3.727 123.469 119.914 -0.287 0.000 2.347 79 V HA 0.432 4.556 4.120 0.006 0.000 0.280 79 V C -0.266 175.669 176.094 -0.265 0.000 1.021 79 V CA -0.256 61.927 62.300 -0.195 0.000 0.847 79 V CB 1.110 32.849 31.823 -0.142 0.000 0.990 79 V HN 0.409 nan 8.190 nan 0.000 0.444 80 F N 1.555 121.544 119.950 0.065 0.000 2.541 80 F HA 0.459 4.989 4.527 0.005 0.000 0.331 80 F C 0.684 176.547 175.800 0.105 0.000 1.057 80 F CA -0.836 57.212 58.000 0.080 0.000 0.975 80 F CB 1.224 40.269 39.000 0.074 0.000 1.246 80 F HN 0.486 nan 8.300 nan 0.000 0.484 81 E N 1.417 121.815 120.200 0.330 0.000 2.392 81 E HA 0.044 4.398 4.350 0.006 0.000 0.264 81 E C -1.518 175.225 176.600 0.239 0.000 1.024 81 E CA -0.245 56.292 56.400 0.228 0.000 0.903 81 E CB 0.639 30.435 29.700 0.160 0.000 0.963 81 E HN 0.473 nan 8.360 nan 0.000 0.432 82 F N 4.751 124.745 119.950 0.072 0.000 2.408 82 F HA 0.396 4.925 4.527 0.005 0.000 0.344 82 F C -1.278 174.517 175.800 -0.008 0.000 1.112 82 F CA -0.635 57.374 58.000 0.016 0.000 1.096 82 F CB 0.621 39.611 39.000 -0.017 0.000 1.129 82 F HN 0.387 nan 8.300 nan 0.000 0.486 83 L N 5.172 125.878 121.223 -0.860 0.000 2.303 83 L HA 0.359 4.703 4.340 0.006 0.000 0.266 83 L C 0.277 176.508 176.870 -1.065 0.000 1.011 83 L CA -0.512 53.967 54.840 -0.601 0.000 0.818 83 L CB 1.706 43.570 42.059 -0.325 0.000 1.326 83 L HN 0.607 nan 8.230 nan 0.000 0.435 84 H N -0.942 117.848 119.070 -0.467 0.000 2.551 84 H HA 0.264 4.824 4.556 0.006 0.000 0.266 84 H C -0.230 174.991 175.328 -0.179 0.000 0.964 84 H CA 0.320 56.207 56.048 -0.268 0.000 1.180 84 H CB 0.441 30.187 29.762 -0.027 0.000 1.408 84 H HN 0.435 nan 8.280 nan 0.000 0.563 85 Q N 0.704 120.432 119.800 -0.119 0.000 2.426 85 Q HA 0.201 4.544 4.340 0.006 0.000 0.278 85 Q C -1.740 174.188 176.000 -0.119 0.000 1.007 85 Q CA -1.006 54.752 55.803 -0.074 0.000 0.850 85 Q CB 1.854 30.590 28.738 -0.003 0.000 1.427 85 Q HN 0.283 nan 8.270 nan 0.000 0.391 86 D N 1.235 121.588 120.400 -0.079 0.000 2.326 86 D HA 0.177 4.820 4.640 0.006 0.000 0.251 86 D C 0.611 176.891 176.300 -0.033 0.000 1.023 86 D CA -0.716 53.226 54.000 -0.095 0.000 0.966 86 D CB 0.876 41.620 40.800 -0.093 0.000 1.156 86 D HN 0.461 nan 8.370 nan 0.000 0.494 87 L N 0.294 121.483 121.223 -0.056 0.000 2.131 87 L HA -0.062 4.281 4.340 0.006 0.000 0.210 87 L C 1.994 178.925 176.870 0.103 0.000 1.092 87 L CA 1.829 56.690 54.840 0.035 0.000 0.759 87 L CB -0.892 41.145 42.059 -0.038 0.000 0.903 87 L HN 0.612 nan 8.230 nan 0.000 0.435 88 K N 0.188 120.610 120.400 0.037 0.000 2.002 88 K HA -0.248 4.076 4.320 0.006 0.000 0.209 88 K C 2.278 178.919 176.600 0.068 0.000 1.048 88 K CA 2.053 58.369 56.287 0.047 0.000 0.930 88 K CB -0.345 32.160 32.500 0.009 0.000 0.714 88 K HN 0.280 nan 8.250 nan 0.000 0.438 89 K N -0.727 119.713 120.400 0.067 0.000 2.057 89 K HA -0.164 4.159 4.320 0.006 0.000 0.207 89 K C 2.117 178.793 176.600 0.126 0.000 1.049 89 K CA 1.609 57.942 56.287 0.077 0.000 0.931 89 K CB -0.346 32.193 32.500 0.066 0.000 0.714 89 K HN 0.251 nan 8.250 nan 0.000 0.440 90 F N 1.173 121.131 119.950 0.013 0.000 2.134 90 F HA -0.211 4.319 4.527 0.005 0.000 0.299 90 F C 2.096 177.928 175.800 0.055 0.000 1.097 90 F CA 1.496 59.519 58.000 0.038 0.000 1.264 90 F CB 0.002 39.035 39.000 0.055 0.000 1.001 90 F HN 0.009 nan 8.300 nan 0.000 0.479 91 M N -0.016 119.601 119.600 0.028 0.000 2.117 91 M HA -0.230 4.253 4.480 0.006 0.000 0.262 91 M C 1.693 177.943 176.300 -0.085 0.000 1.065 91 M CA 1.701 56.963 55.300 -0.063 0.000 1.114 91 M CB -0.651 31.979 32.600 0.050 0.000 1.361 91 M HN 0.087 nan 8.290 nan 0.000 0.408 92 D N 0.713 121.097 120.400 -0.027 0.000 2.123 92 D HA -0.107 4.537 4.640 0.006 0.000 0.196 92 D C 1.921 178.189 176.300 -0.052 0.000 0.992 92 D CA 1.657 55.644 54.000 -0.021 0.000 0.833 92 D CB -0.186 40.620 40.800 0.009 0.000 0.954 92 D HN 0.347 nan 8.370 nan 0.000 0.455 93 A N 0.083 122.857 122.820 -0.076 0.000 2.067 93 A HA -0.043 4.281 4.320 0.006 0.000 0.219 93 A C 2.093 179.590 177.584 -0.146 0.000 1.158 93 A CA 1.067 53.054 52.037 -0.084 0.000 0.661 93 A CB -0.003 18.967 19.000 -0.049 0.000 0.801 93 A HN 0.115 nan 8.150 nan 0.000 0.452 94 S N -0.577 114.971 115.700 -0.254 0.000 2.557 94 S HA 0.393 4.866 4.470 0.006 0.000 0.223 94 S C 1.782 176.296 174.600 -0.143 0.000 0.969 94 S CA 0.311 58.359 58.200 -0.254 0.000 0.927 94 S CB 0.254 63.180 63.200 -0.457 0.000 0.806 94 S HN 0.709 nan 8.310 nan 0.000 0.489 95 A N 1.855 124.614 122.820 -0.102 0.000 1.948 95 A HA -0.036 4.288 4.320 0.006 0.000 0.220 95 A C 2.447 179.999 177.584 -0.053 0.000 1.177 95 A CA 1.981 53.979 52.037 -0.064 0.000 0.636 95 A CB -1.223 17.751 19.000 -0.043 0.000 0.815 95 A HN 0.618 nan 8.150 nan 0.000 0.449 96 L N -1.716 119.478 121.223 -0.049 0.000 2.093 96 L HA -0.014 4.329 4.340 0.006 0.000 0.208 96 L C 2.739 179.585 176.870 -0.040 0.000 1.085 96 L CA 3.055 57.872 54.840 -0.038 0.000 0.755 96 L CB -1.778 40.263 42.059 -0.030 0.000 0.904 96 L HN 0.593 nan 8.230 nan 0.000 0.435 97 T N -2.395 112.131 114.554 -0.048 0.000 2.971 97 T HA 0.472 4.825 4.350 0.006 0.000 0.252 97 T C 0.981 175.653 174.700 -0.046 0.000 1.022 97 T CA 1.321 63.394 62.100 -0.044 0.000 0.980 97 T CB -0.480 68.363 68.868 -0.042 0.000 1.044 97 T HN 2.350 nan 8.240 nan 0.000 0.501 98 G N 1.429 110.192 108.800 -0.061 0.000 2.716 98 G HA2 -0.133 3.831 3.960 0.006 0.000 0.686 98 G HA3 -0.133 3.831 3.960 0.006 0.000 0.686 98 G C -0.571 174.297 174.900 -0.053 0.000 1.337 98 G CA -0.496 44.571 45.100 -0.055 0.000 0.829 98 G HN 0.567 nan 8.290 nan 0.000 0.599 99 I N 2.841 123.388 120.570 -0.037 0.000 2.533 99 I HA 0.161 4.335 4.170 0.006 0.000 0.284 99 I C -1.417 174.719 176.117 0.032 0.000 1.109 99 I CA -1.401 59.904 61.300 0.008 0.000 1.412 99 I CB 0.813 38.876 38.000 0.105 0.000 1.396 99 I HN 0.261 nan 8.210 nan 0.000 0.543 100 P HA -0.089 nan 4.420 nan 0.000 0.265 100 P C 0.547 177.862 177.300 0.025 0.000 1.187 100 P CA -0.205 62.904 63.100 0.016 0.000 0.766 100 P CB 0.583 32.287 31.700 0.006 0.000 0.820 101 L N 7.165 128.408 121.223 0.033 0.000 2.043 101 L HA -0.107 4.237 4.340 0.006 0.000 0.212 101 L C -0.930 175.955 176.870 0.025 0.000 1.075 101 L CA 2.505 57.384 54.840 0.064 0.000 0.752 101 L CB -1.988 40.112 42.059 0.068 0.000 0.891 101 L HN 0.405 nan 8.230 nan 0.000 0.432 102 P HA -0.173 nan 4.420 nan 0.000 0.216 102 P C 1.855 179.104 177.300 -0.086 0.000 1.150 102 P CA 1.121 64.182 63.100 -0.064 0.000 0.837 102 P CB -0.070 31.592 31.700 -0.064 0.000 0.786 103 L N -1.035 120.126 121.223 -0.102 0.000 2.109 103 L HA -0.034 4.309 4.340 0.006 0.000 0.207 103 L C 2.082 178.790 176.870 -0.271 0.000 1.086 103 L CA 1.523 56.211 54.840 -0.253 0.000 0.760 103 L CB -1.055 40.864 42.059 -0.233 0.000 0.910 103 L HN -0.114 nan 8.230 nan 0.000 0.437 104 I N -0.536 120.018 120.570 -0.026 0.000 2.226 104 I HA -0.310 3.864 4.170 0.006 0.000 0.245 104 I C 2.513 178.744 176.117 0.190 0.000 1.100 104 I CA 1.398 62.788 61.300 0.149 0.000 1.374 104 I CB -0.344 37.814 38.000 0.262 0.000 1.057 104 I HN 0.294 nan 8.210 nan 0.000 0.413 105 K N 0.550 121.033 120.400 0.139 0.000 2.057 105 K HA -0.213 4.111 4.320 0.006 0.000 0.207 105 K C 2.377 179.097 176.600 0.201 0.000 1.049 105 K CA 1.787 58.166 56.287 0.152 0.000 0.931 105 K CB -0.100 32.320 32.500 -0.133 0.000 0.714 105 K HN 0.132 nan 8.250 nan 0.000 0.440 106 S N -0.437 115.300 115.700 0.063 0.000 2.356 106 S HA -0.171 4.303 4.470 0.006 0.000 0.223 106 S C 1.935 176.682 174.600 0.244 0.000 1.032 106 S CA 1.083 59.335 58.200 0.087 0.000 1.005 106 S CB -0.410 62.767 63.200 -0.039 0.000 0.867 106 S HN 0.382 nan 8.310 nan 0.000 0.449 107 Y N 1.256 121.614 120.300 0.097 0.000 2.128 107 Y HA -0.038 4.515 4.550 0.006 0.000 0.284 107 Y C 2.381 178.318 175.900 0.061 0.000 1.154 107 Y CA 0.769 58.907 58.100 0.064 0.000 1.149 107 Y CB -1.378 37.122 38.460 0.067 0.000 0.976 107 Y HN 0.316 nan 8.280 nan 0.000 0.505 108 L N -0.664 120.719 121.223 0.267 0.000 2.042 108 L HA -0.221 4.123 4.340 0.006 0.000 0.210 108 L C 2.302 179.231 176.870 0.099 0.000 1.076 108 L CA 1.544 56.473 54.840 0.149 0.000 0.749 108 L CB -1.200 40.901 42.059 0.070 0.000 0.893 108 L HN 0.170 nan 8.230 nan 0.000 0.432 109 F N -0.033 119.857 119.950 -0.100 0.000 2.095 109 F HA -0.304 4.226 4.527 0.005 0.000 0.298 109 F C 2.514 178.165 175.800 -0.248 0.000 1.104 109 F CA 2.013 59.720 58.000 -0.488 0.000 1.232 109 F CB -0.107 38.609 39.000 -0.473 0.000 0.987 109 F HN 0.204 nan 8.300 nan 0.000 0.475 110 Q N 0.237 120.034 119.800 -0.006 0.000 2.084 110 Q HA -0.197 4.146 4.340 0.006 0.000 0.202 110 Q C 2.298 178.230 176.000 -0.114 0.000 0.978 110 Q CA 1.877 57.640 55.803 -0.066 0.000 0.844 110 Q CB -0.305 28.469 28.738 0.060 0.000 0.898 110 Q HN 0.499 nan 8.270 nan 0.000 0.426 111 L N 0.277 121.456 121.223 -0.073 0.000 2.083 111 L HA -0.198 4.145 4.340 0.006 0.000 0.209 111 L C 2.278 179.075 176.870 -0.122 0.000 1.083 111 L CA 0.893 55.685 54.840 -0.079 0.000 0.752 111 L CB -0.412 41.620 42.059 -0.044 0.000 0.899 111 L HN 0.257 nan 8.230 nan 0.000 0.433 112 L N -0.763 120.360 121.223 -0.167 0.000 2.131 112 L HA -0.225 4.118 4.340 0.006 0.000 0.210 112 L C 2.681 179.400 176.870 -0.251 0.000 1.092 112 L CA 1.144 55.873 54.840 -0.186 0.000 0.759 112 L CB -0.399 41.532 42.059 -0.213 0.000 0.903 112 L HN 0.355 nan 8.230 nan 0.000 0.435 113 Q N -0.446 119.159 119.800 -0.325 0.000 2.079 113 Q HA -0.140 4.204 4.340 0.006 0.000 0.200 113 Q C 2.336 178.142 176.000 -0.322 0.000 0.974 113 Q CA 1.437 57.071 55.803 -0.282 0.000 0.840 113 Q CB -0.379 28.224 28.738 -0.226 0.000 0.898 113 Q HN 0.597 nan 8.270 nan 0.000 0.430 114 G N 0.891 109.510 108.800 -0.302 0.000 2.440 114 G HA2 -0.230 3.733 3.960 0.006 0.000 0.218 114 G HA3 -0.230 3.733 3.960 0.006 0.000 0.218 114 G C 1.391 176.063 174.900 -0.380 0.000 1.154 114 G CA 0.568 45.424 45.100 -0.408 0.000 0.767 114 G HN 0.167 nan 8.290 nan 0.000 0.552 115 L N 0.485 121.541 121.223 -0.278 0.000 2.056 115 L HA -0.014 4.329 4.340 0.006 0.000 0.207 115 L C 3.448 180.026 176.870 -0.486 0.000 1.078 115 L CA 0.935 55.527 54.840 -0.414 0.000 0.749 115 L CB -0.570 41.298 42.059 -0.318 0.000 0.901 115 L HN 0.316 nan 8.230 nan 0.000 0.433 116 A N 0.225 122.893 122.820 -0.254 0.000 1.892 116 A HA -0.302 4.021 4.320 0.006 0.000 0.218 116 A C 2.193 179.730 177.584 -0.078 0.000 1.188 116 A CA 1.893 53.864 52.037 -0.111 0.000 0.631 116 A CB -0.919 18.034 19.000 -0.079 0.000 0.822 116 A HN 0.416 nan 8.150 nan 0.000 0.447 117 F N 0.352 120.121 119.950 -0.302 0.000 2.075 117 F HA -0.244 4.286 4.527 0.005 0.000 0.297 117 F C 2.537 178.267 175.800 -0.116 0.000 1.113 117 F CA 1.986 59.845 58.000 -0.234 0.000 1.218 117 F CB -0.624 38.035 39.000 -0.568 0.000 0.984 117 F HN 0.303 nan 8.300 nan 0.000 0.472 118 C N 0.285 119.420 119.300 -0.275 0.000 2.432 118 C HA -0.208 4.255 4.460 0.006 0.000 0.277 118 C C 2.645 177.640 174.990 0.007 0.000 1.249 118 C CA 1.589 60.420 59.018 -0.310 0.000 1.725 118 C CB -1.850 25.444 27.740 -0.744 0.000 2.028 118 C HN 0.562 nan 8.230 nan 0.000 0.477 119 H N 0.717 119.778 119.070 -0.015 0.000 2.421 119 H HA -0.123 4.437 4.556 0.006 0.000 0.298 119 H C 2.425 177.738 175.328 -0.025 0.000 1.087 119 H CA 1.403 57.474 56.048 0.040 0.000 1.330 119 H CB -0.046 29.759 29.762 0.072 0.000 1.388 119 H HN 0.614 nan 8.280 nan 0.000 0.526 120 S N 0.215 115.931 115.700 0.025 0.000 2.481 120 S HA -0.138 4.335 4.470 0.006 0.000 0.231 120 S C 1.151 175.594 174.600 -0.261 0.000 0.996 120 S CA 0.951 59.086 58.200 -0.108 0.000 0.942 120 S CB -0.186 62.920 63.200 -0.157 0.000 0.768 120 S HN 0.500 nan 8.310 nan 0.000 0.520 121 H N 0.973 119.920 119.070 -0.205 0.000 2.520 121 H HA 0.463 5.023 4.556 0.006 0.000 0.284 121 H C 0.316 175.608 175.328 -0.060 0.000 1.037 121 H CA -0.183 55.758 56.048 -0.179 0.000 1.168 121 H CB 0.309 29.889 29.762 -0.304 0.000 1.497 121 H HN 0.050 nan 8.280 nan 0.000 0.547 122 R N -0.817 119.720 120.500 0.062 0.000 3.875 122 R HA -0.119 4.225 4.340 0.006 0.000 0.321 122 R C -0.951 175.432 176.300 0.139 0.000 1.196 122 R CA 0.331 56.480 56.100 0.081 0.000 0.868 122 R CB -2.858 27.468 30.300 0.043 0.000 1.333 122 R HN 0.141 nan 8.270 nan 0.000 0.522 123 V N 2.172 122.208 119.914 0.203 0.000 2.427 123 V HA 0.534 4.658 4.120 0.006 0.000 0.286 123 V C 0.947 177.343 176.094 0.503 0.000 1.034 123 V CA -0.628 61.842 62.300 0.283 0.000 0.893 123 V CB 2.085 34.053 31.823 0.242 0.000 0.982 123 V HN 0.112 nan 8.190 nan 0.000 0.452 124 L N 2.704 124.186 121.223 0.432 0.000 2.319 124 L HA 0.580 4.923 4.340 0.006 0.000 0.267 124 L C 0.786 177.725 176.870 0.115 0.000 1.011 124 L CA -0.786 54.309 54.840 0.425 0.000 0.818 124 L CB 1.635 43.846 42.059 0.254 0.000 1.316 124 L HN 0.649 nan 8.230 nan 0.000 0.432 125 H N 1.203 120.061 119.070 -0.354 0.000 2.337 125 H HA 0.149 4.708 4.556 0.005 0.000 0.311 125 H C 1.606 176.788 175.328 -0.243 0.000 1.054 125 H CA 2.247 57.866 56.048 -0.714 0.000 1.385 125 H CB 0.417 29.534 29.762 -1.075 0.000 1.437 125 H HN 0.712 nan 8.280 nan 0.000 0.553 126 R N -0.362 120.174 120.500 0.060 0.000 3.606 126 R HA -0.199 4.144 4.340 0.006 0.000 0.439 126 R C 0.753 177.089 176.300 0.061 0.000 0.585 126 R CA 1.806 57.930 56.100 0.040 0.000 1.521 126 R CB -2.993 27.339 30.300 0.054 0.000 2.112 126 R HN 0.561 nan 8.270 nan 0.000 0.375 127 D N -0.089 120.460 120.400 0.248 0.000 2.945 127 D HA 0.443 5.086 4.640 0.006 0.000 0.369 127 D C -0.198 176.158 176.300 0.093 0.000 1.294 127 D CA -0.309 53.788 54.000 0.161 0.000 0.778 127 D CB -0.122 40.709 40.800 0.052 0.000 1.188 127 D HN 0.601 nan 8.370 nan 0.000 0.479 128 L N 1.823 122.969 121.223 -0.128 0.000 2.426 128 L HA 0.319 4.662 4.340 0.006 0.000 0.271 128 L C 0.518 177.181 176.870 -0.344 0.000 1.169 128 L CA 0.362 54.937 54.840 -0.442 0.000 0.836 128 L CB 0.521 42.348 42.059 -0.386 0.000 1.112 128 L HN 0.223 nan 8.230 nan 0.000 0.465 129 K N 1.646 121.779 120.400 -0.444 0.000 2.625 129 K HA 0.340 4.663 4.320 0.006 0.000 0.284 129 K C -2.842 173.493 176.600 -0.442 0.000 0.984 129 K CA -1.512 54.390 56.287 -0.641 0.000 0.865 129 K CB 1.225 33.489 32.500 -0.393 0.000 1.468 129 K HN -0.048 nan 8.250 nan 0.000 0.407 130 P HA -0.249 nan 4.420 nan 0.000 0.218 130 P C 0.946 178.152 177.300 -0.157 0.000 1.152 130 P CA 1.413 64.391 63.100 -0.203 0.000 0.857 130 P CB 0.159 31.805 31.700 -0.090 0.000 0.787 131 Q N -0.788 118.920 119.800 -0.154 0.000 2.226 131 Q HA -0.136 4.208 4.340 0.006 0.000 0.204 131 Q C 1.011 176.927 176.000 -0.140 0.000 0.975 131 Q CA 1.471 57.198 55.803 -0.127 0.000 0.866 131 Q CB -0.885 27.782 28.738 -0.118 0.000 0.915 131 Q HN 0.536 nan 8.270 nan 0.000 0.440 132 N N -0.672 117.929 118.700 -0.165 0.000 2.273 132 N HA 0.136 4.879 4.740 0.006 0.000 0.231 132 N C -0.417 174.989 175.510 -0.173 0.000 1.134 132 N CA 0.022 52.980 53.050 -0.153 0.000 0.856 132 N CB 0.079 38.504 38.487 -0.103 0.000 1.068 132 N HN 0.008 nan 8.380 nan 0.000 0.510 133 L N 0.971 122.082 121.223 -0.187 0.000 2.298 133 L HA 0.495 4.839 4.340 0.006 0.000 0.284 133 L C -0.664 176.083 176.870 -0.205 0.000 1.013 133 L CA -0.754 53.968 54.840 -0.197 0.000 0.824 133 L CB 1.409 43.343 42.059 -0.208 0.000 1.221 133 L HN 0.043 nan 8.230 nan 0.000 0.418 134 L N 5.245 126.340 121.223 -0.212 0.000 2.334 134 L HA 0.652 4.995 4.340 0.006 0.000 0.276 134 L C -0.141 176.572 176.870 -0.262 0.000 1.014 134 L CA -0.650 54.054 54.840 -0.226 0.000 0.815 134 L CB 2.082 44.012 42.059 -0.214 0.000 1.268 134 L HN 0.544 nan 8.230 nan 0.000 0.428 135 I N -0.278 120.128 120.570 -0.272 0.000 2.846 135 I HA 0.688 4.862 4.170 0.006 0.000 0.307 135 I C -1.042 174.967 176.117 -0.182 0.000 1.053 135 I CA -0.689 60.440 61.300 -0.286 0.000 1.050 135 I CB 2.220 39.965 38.000 -0.425 0.000 1.239 135 I HN 0.634 nan 8.210 nan 0.000 0.439 136 N N 0.289 118.911 118.700 -0.129 0.000 2.701 136 N HA 0.364 5.107 4.740 0.006 0.000 0.290 136 N C 0.532 176.000 175.510 -0.071 0.000 1.338 136 N CA -0.162 52.844 53.050 -0.074 0.000 0.799 136 N CB 0.680 39.145 38.487 -0.037 0.000 1.491 136 N HN 0.732 nan 8.380 nan 0.000 0.540 137 T N -3.333 111.182 114.554 -0.065 0.000 2.962 137 T HA -0.065 4.288 4.350 0.006 0.000 0.270 137 T C 0.598 175.280 174.700 -0.029 0.000 1.088 137 T CA 0.933 62.999 62.100 -0.057 0.000 1.127 137 T CB -0.345 68.481 68.868 -0.070 0.000 0.883 137 T HN 0.525 nan 8.240 nan 0.000 0.493 138 E N 1.320 121.507 120.200 -0.021 0.000 2.502 138 E HA 0.214 4.567 4.350 0.006 0.000 0.194 138 E C 1.659 178.264 176.600 0.007 0.000 1.062 138 E CA 0.562 56.958 56.400 -0.008 0.000 0.867 138 E CB -0.378 29.317 29.700 -0.008 0.000 0.888 138 E HN 0.766 nan 8.360 nan 0.000 0.510 139 G N 0.923 109.735 108.800 0.020 0.000 2.141 139 G HA2 -0.250 3.713 3.960 0.006 0.000 0.231 139 G HA3 -0.250 3.713 3.960 0.006 0.000 0.231 139 G C 0.423 175.411 174.900 0.146 0.000 0.984 139 G CA 0.135 45.278 45.100 0.072 0.000 0.660 139 G HN 0.549 nan 8.290 nan 0.000 0.525 140 A N -0.489 122.371 122.820 0.067 0.000 2.279 140 A HA 0.888 5.211 4.320 0.006 0.000 0.303 140 A C -0.021 177.529 177.584 -0.057 0.000 1.108 140 A CA -0.043 52.014 52.037 0.034 0.000 0.830 140 A CB 1.153 20.144 19.000 -0.014 0.000 1.106 140 A HN 1.411 nan 8.150 nan 0.000 0.493 141 I N 0.123 120.625 120.570 -0.114 0.000 2.656 141 I HA 0.498 4.671 4.170 0.006 0.000 0.292 141 I C -1.102 174.915 176.117 -0.167 0.000 1.144 141 I CA -0.533 60.596 61.300 -0.284 0.000 1.038 141 I CB 1.843 39.485 38.000 -0.597 0.000 1.244 141 I HN 0.734 nan 8.210 nan 0.000 0.420 142 K N 6.695 126.997 120.400 -0.164 0.000 2.435 142 K HA 0.575 4.899 4.320 0.006 0.000 0.251 142 K C -1.666 174.882 176.600 -0.087 0.000 0.954 142 K CA -0.880 55.349 56.287 -0.096 0.000 0.820 142 K CB 2.639 35.096 32.500 -0.071 0.000 1.292 142 K HN 0.349 nan 8.250 nan 0.000 0.436 143 L N 1.739 122.954 121.223 -0.013 0.000 2.292 143 L HA 0.504 4.847 4.340 0.006 0.000 0.284 143 L C -0.070 176.854 176.870 0.090 0.000 1.065 143 L CA -0.120 54.747 54.840 0.046 0.000 0.806 143 L CB 1.485 43.677 42.059 0.222 0.000 1.175 143 L HN 0.756 nan 8.230 nan 0.000 0.431 144 A N 1.181 124.018 122.820 0.029 0.000 2.330 144 A HA 0.683 5.007 4.320 0.006 0.000 0.329 144 A C 0.016 177.646 177.584 0.076 0.000 1.135 144 A CA -0.334 51.670 52.037 -0.055 0.000 0.817 144 A CB 0.855 19.726 19.000 -0.215 0.000 1.269 144 A HN 0.787 nan 8.150 nan 0.000 0.469 145 D N -1.561 118.783 120.400 -0.093 0.000 3.090 145 D HA -0.159 4.485 4.640 0.006 0.000 0.215 145 D C -0.446 175.757 176.300 -0.162 0.000 1.140 145 D CA 1.222 55.183 54.000 -0.066 0.000 0.937 145 D CB -1.814 38.952 40.800 -0.055 0.000 1.108 145 D HN 0.467 nan 8.370 nan 0.000 0.420 146 F N 0.250 120.186 119.950 -0.024 0.000 2.529 146 F HA 0.355 4.886 4.527 0.006 0.000 0.365 146 F C 1.991 177.772 175.800 -0.031 0.000 1.102 146 F CA 1.911 59.902 58.000 -0.016 0.000 1.271 146 F CB 0.790 39.878 39.000 0.146 0.000 1.120 146 F HN 0.146 nan 8.300 nan 0.000 0.579 147 G N 4.090 112.965 108.800 0.125 0.000 2.245 147 G HA2 -0.347 3.616 3.960 0.006 0.000 0.264 147 G HA3 -0.347 3.616 3.960 0.006 0.000 0.264 147 G C 1.100 176.012 174.900 0.019 0.000 0.985 147 G CA 0.549 45.733 45.100 0.139 0.000 0.625 147 G HN 0.639 nan 8.290 nan 0.000 0.536 148 L N 0.297 121.484 121.223 -0.059 0.000 2.191 148 L HA 0.056 4.399 4.340 0.006 0.000 0.212 148 L C 3.280 179.996 176.870 -0.256 0.000 1.103 148 L CA 1.529 56.275 54.840 -0.155 0.000 0.769 148 L CB -0.718 41.266 42.059 -0.125 0.000 0.908 148 L HN 0.481 nan 8.230 nan 0.000 0.438 149 A N 0.536 123.280 122.820 -0.127 0.000 1.845 149 A HA -0.259 4.065 4.320 0.006 0.000 0.215 149 A C 2.459 180.028 177.584 -0.024 0.000 1.195 149 A CA 1.802 53.807 52.037 -0.053 0.000 0.616 149 A CB -0.642 18.345 19.000 -0.023 0.000 0.832 149 A HN 0.338 nan 8.150 nan 0.000 0.443 150 R N -0.245 120.266 120.500 0.018 0.000 2.117 150 R HA -0.171 4.172 4.340 0.006 0.000 0.243 150 R C 2.198 178.548 176.300 0.084 0.000 1.143 150 R CA 1.575 57.708 56.100 0.054 0.000 0.968 150 R CB -0.456 29.885 30.300 0.068 0.000 0.863 150 R HN 0.454 nan 8.270 nan 0.000 0.444 151 A N 0.280 123.159 122.820 0.099 0.000 1.978 151 A HA -0.013 4.311 4.320 0.006 0.000 0.220 151 A C 0.760 178.679 177.584 0.558 0.000 1.170 151 A CA 1.590 53.798 52.037 0.284 0.000 0.636 151 A CB -0.287 18.934 19.000 0.369 0.000 0.810 151 A HN 0.571 nan 8.150 nan 0.000 0.448 163 V N 0.479 120.348 119.914 -0.076 0.000 2.461 163 V HA 0.828 4.952 4.120 0.006 0.000 0.275 163 V C 1.159 177.183 176.094 -0.117 0.000 1.047 163 V CA 0.054 62.304 62.300 -0.083 0.000 0.955 163 V CB 0.507 32.290 31.823 -0.068 0.000 0.988 163 V HN 1.894 nan 8.190 nan 0.000 0.471 164 V N 3.972 123.817 119.914 -0.115 0.000 2.740 164 V HA 0.497 4.621 4.120 0.006 0.000 0.303 164 V C 0.855 176.856 176.094 -0.156 0.000 1.054 164 V CA 0.666 62.885 62.300 -0.136 0.000 1.106 164 V CB 0.759 32.510 31.823 -0.121 0.000 0.957 164 V HN 1.006 nan 8.190 nan 0.000 0.486 165 T N 4.245 118.671 114.554 -0.214 0.000 2.918 165 T HA 0.488 4.841 4.350 0.006 0.000 0.302 165 T C 0.813 175.438 174.700 -0.125 0.000 1.045 165 T CA 0.229 62.136 62.100 -0.322 0.000 1.114 165 T CB 0.105 68.640 68.868 -0.555 0.000 0.965 165 T HN 0.561 nan 8.240 nan 0.000 0.540 166 L N 3.263 124.458 121.223 -0.046 0.000 2.766 166 L HA 0.225 4.569 4.340 0.006 0.000 0.242 166 L C 1.494 178.475 176.870 0.184 0.000 1.136 166 L CA -0.441 54.443 54.840 0.072 0.000 0.933 166 L CB -0.010 42.085 42.059 0.061 0.000 1.241 166 L HN 0.656 nan 8.230 nan 0.000 0.522 167 W N 0.270 121.470 121.300 -0.167 0.000 2.331 167 W HA -0.195 4.468 4.660 0.006 0.000 0.291 167 W C 1.593 177.832 176.519 -0.466 0.000 1.214 167 W CA 0.797 57.900 57.345 -0.403 0.000 1.228 167 W CB -0.980 28.029 29.460 -0.752 0.000 1.135 167 W HN 0.225 nan 8.180 nan 0.000 0.537 168 Y N -0.945 119.572 120.300 0.361 0.000 2.555 168 Y HA 0.277 4.830 4.550 0.005 0.000 0.259 168 Y C 1.162 177.269 175.900 0.344 0.000 1.179 168 Y CA -0.750 57.551 58.100 0.335 0.000 1.230 168 Y CB -0.560 38.020 38.460 0.199 0.000 1.146 168 Y HN -0.302 nan 8.280 nan 0.000 0.526 169 R N 1.931 122.605 120.500 0.289 0.000 2.347 169 R HA 0.535 4.878 4.340 0.006 0.000 0.304 169 R C 0.178 176.399 176.300 -0.131 0.000 1.072 169 R CA -0.236 55.920 56.100 0.093 0.000 0.980 169 R CB 0.418 30.721 30.300 0.005 0.000 0.986 169 R HN 0.245 nan 8.270 nan 0.000 0.448 170 A N 6.654 129.262 122.820 -0.353 0.000 2.483 170 A HA 0.171 4.495 4.320 0.006 0.000 0.238 170 A C -1.464 175.726 177.584 -0.657 0.000 1.070 170 A CA -1.199 50.268 52.037 -0.950 0.000 0.770 170 A CB 0.154 18.877 19.000 -0.461 0.000 1.008 170 A HN 0.769 nan 8.150 nan 0.000 0.497 171 P HA -0.243 nan 4.420 nan 0.000 0.216 171 P C 1.013 178.405 177.300 0.154 0.000 1.150 171 P CA 1.718 64.709 63.100 -0.182 0.000 0.837 171 P CB 0.047 31.765 31.700 0.030 0.000 0.786 172 E N 0.519 120.844 120.200 0.207 0.000 2.153 172 E HA -0.141 4.213 4.350 0.006 0.000 0.194 172 E C 2.224 178.930 176.600 0.177 0.000 0.988 172 E CA 0.950 57.570 56.400 0.367 0.000 0.811 172 E CB -1.197 28.733 29.700 0.382 0.000 0.746 172 E HN 0.317 nan 8.360 nan 0.000 0.466 173 I N 1.000 121.582 120.570 0.021 0.000 2.286 173 I HA -0.217 3.957 4.170 0.006 0.000 0.245 173 I C 2.620 178.743 176.117 0.010 0.000 1.104 173 I CA 0.817 62.101 61.300 -0.026 0.000 1.397 173 I CB -0.205 37.660 38.000 -0.225 0.000 1.072 173 I HN 0.025 nan 8.210 nan 0.000 0.417 174 L N 0.147 121.361 121.223 -0.014 0.000 2.201 174 L HA -0.157 4.186 4.340 0.006 0.000 0.212 174 L C 2.017 178.925 176.870 0.063 0.000 1.105 174 L CA 1.010 55.846 54.840 -0.007 0.000 0.775 174 L CB -0.305 41.717 42.059 -0.063 0.000 0.913 174 L HN 0.283 nan 8.230 nan 0.000 0.440 175 L N -0.432 120.866 121.223 0.125 0.000 2.611 175 L HA 0.198 4.541 4.340 0.006 0.000 0.229 175 L C 1.294 178.239 176.870 0.125 0.000 1.137 175 L CA 0.423 55.365 54.840 0.170 0.000 0.901 175 L CB -0.135 42.041 42.059 0.196 0.000 1.098 175 L HN 0.447 nan 8.230 nan 0.000 0.456 176 G N -0.619 108.243 108.800 0.103 0.000 2.141 176 G HA2 -0.295 3.668 3.960 0.006 0.000 0.231 176 G HA3 -0.295 3.668 3.960 0.006 0.000 0.231 176 G C 0.327 175.285 174.900 0.096 0.000 0.984 176 G CA -0.029 45.122 45.100 0.085 0.000 0.660 176 G HN 0.337 nan 8.290 nan 0.000 0.525 177 C N 1.088 120.473 119.300 0.143 0.000 2.648 177 C HA 0.593 5.056 4.460 0.006 0.000 0.415 177 C C 2.015 177.086 174.990 0.135 0.000 1.366 177 C CA 1.450 60.570 59.018 0.169 0.000 1.756 177 C CB -0.049 27.843 27.740 0.253 0.000 2.549 177 C HN 0.971 nan 8.230 nan 0.000 0.597 178 K N 3.667 124.055 120.400 -0.020 0.000 2.211 178 K HA 0.093 4.417 4.320 0.006 0.000 0.201 178 K C 0.497 176.712 176.600 -0.642 0.000 1.052 178 K CA 0.996 57.079 56.287 -0.341 0.000 0.973 178 K CB -0.248 31.915 32.500 -0.562 0.000 0.766 178 K HN 0.885 nan 8.250 nan 0.000 0.466 179 Y N 1.542 121.792 120.300 -0.084 0.000 2.723 179 Y HA 0.317 4.870 4.550 0.006 0.000 0.374 179 Y C -0.018 175.814 175.900 -0.113 0.000 1.062 179 Y CA -2.301 55.695 58.100 -0.174 0.000 1.321 179 Y CB -0.909 37.505 38.460 -0.077 0.000 1.405 179 Y HN 0.351 nan 8.280 nan 0.000 0.583 180 Y N -0.847 119.522 120.300 0.116 0.000 2.335 180 Y HA 0.533 5.086 4.550 0.006 0.000 0.348 180 Y C 0.715 176.669 175.900 0.089 0.000 1.280 180 Y CA -1.214 56.948 58.100 0.104 0.000 1.504 180 Y CB 0.236 38.739 38.460 0.071 0.000 1.366 180 Y HN 0.236 nan 8.280 nan 0.000 0.621 181 S N -1.227 114.657 115.700 0.307 0.000 2.801 181 S HA 0.296 4.770 4.470 0.006 0.000 0.312 181 S C 1.030 175.704 174.600 0.122 0.000 1.112 181 S CA -0.221 58.078 58.200 0.166 0.000 0.943 181 S CB 0.677 63.935 63.200 0.097 0.000 1.269 181 S HN 0.949 nan 8.310 nan 0.000 0.558 182 T N -1.764 112.758 114.554 -0.053 0.000 2.897 182 T HA -0.042 4.311 4.350 0.006 0.000 0.271 182 T C 1.875 176.502 174.700 -0.121 0.000 1.084 182 T CA 1.191 63.086 62.100 -0.342 0.000 1.123 182 T CB -1.079 67.263 68.868 -0.877 0.000 0.865 182 T HN 0.948 nan 8.240 nan 0.000 0.496 183 A N 1.723 124.556 122.820 0.021 0.000 2.070 183 A HA 0.088 4.411 4.320 0.006 0.000 0.220 183 A C 2.632 180.317 177.584 0.169 0.000 1.159 183 A CA 1.484 53.589 52.037 0.114 0.000 0.656 183 A CB -1.019 18.045 19.000 0.106 0.000 0.800 183 A HN 0.845 nan 8.150 nan 0.000 0.453 184 V N -2.561 117.435 119.914 0.136 0.000 2.759 184 V HA -0.148 3.975 4.120 0.006 0.000 0.256 184 V C 1.521 177.733 176.094 0.197 0.000 1.080 184 V CA 2.193 64.563 62.300 0.118 0.000 1.101 184 V CB -0.635 31.159 31.823 -0.050 0.000 0.698 184 V HN 0.365 nan 8.190 nan 0.000 0.477 185 D N 0.564 121.097 120.400 0.222 0.000 2.162 185 D HA 0.026 4.669 4.640 0.006 0.000 0.203 185 D C 2.207 178.653 176.300 0.243 0.000 0.967 185 D CA 1.081 55.227 54.000 0.242 0.000 0.840 185 D CB -0.001 41.024 40.800 0.375 0.000 0.972 185 D HN 0.393 nan 8.370 nan 0.000 0.482 186 I N 0.655 121.391 120.570 0.276 0.000 2.226 186 I HA -0.214 3.960 4.170 0.006 0.000 0.245 186 I C 2.348 178.592 176.117 0.210 0.000 1.100 186 I CA 0.747 62.181 61.300 0.223 0.000 1.374 186 I CB -0.942 37.188 38.000 0.218 0.000 1.057 186 I HN 0.271 nan 8.210 nan 0.000 0.413 187 W N 2.239 123.599 121.300 0.100 0.000 2.332 187 W HA -0.246 4.417 4.660 0.005 0.000 0.321 187 W C 2.593 179.193 176.519 0.134 0.000 1.219 187 W CA 2.034 59.439 57.345 0.100 0.000 1.277 187 W CB -0.513 28.993 29.460 0.078 0.000 1.161 187 W HN 0.095 nan 8.180 nan 0.000 0.476 188 S N 1.397 117.338 115.700 0.401 0.000 2.374 188 S HA -0.260 4.214 4.470 0.006 0.000 0.227 188 S C 1.714 176.399 174.600 0.142 0.000 1.037 188 S CA 1.735 60.125 58.200 0.316 0.000 1.024 188 S CB -0.977 62.362 63.200 0.232 0.000 0.861 188 S HN 0.262 nan 8.310 nan 0.000 0.456 189 L N 2.046 123.321 121.223 0.088 0.000 2.141 189 L HA 0.075 4.418 4.340 0.006 0.000 0.209 189 L C 2.236 179.152 176.870 0.077 0.000 1.094 189 L CA 1.740 56.612 54.840 0.053 0.000 0.763 189 L CB -1.338 40.751 42.059 0.051 0.000 0.908 189 L HN 0.306 nan 8.230 nan 0.000 0.437 190 G N -1.417 107.395 108.800 0.021 0.000 2.418 190 G HA2 -0.260 3.704 3.960 0.006 0.000 0.217 190 G HA3 -0.260 3.704 3.960 0.006 0.000 0.217 190 G C 1.603 176.452 174.900 -0.085 0.000 1.158 190 G CA 0.959 46.050 45.100 -0.014 0.000 0.771 190 G HN 0.513 nan 8.290 nan 0.000 0.545 191 C N 0.293 119.512 119.300 -0.135 0.000 2.425 191 C HA 0.071 4.535 4.460 0.006 0.000 0.277 191 C C 2.820 177.862 174.990 0.087 0.000 1.280 191 C CA 0.368 59.335 59.018 -0.085 0.000 1.744 191 C CB -0.919 26.891 27.740 0.116 0.000 1.989 191 C HN 0.467 nan 8.230 nan 0.000 0.491 192 I N -0.093 120.576 120.570 0.166 0.000 2.286 192 I HA -0.185 3.989 4.170 0.006 0.000 0.245 192 I C 2.371 178.588 176.117 0.167 0.000 1.104 192 I CA 1.516 62.901 61.300 0.141 0.000 1.397 192 I CB -0.529 37.474 38.000 0.004 0.000 1.072 192 I HN 0.371 nan 8.210 nan 0.000 0.417 193 F N 1.869 121.807 119.950 -0.019 0.000 2.069 193 F HA -0.349 4.181 4.527 0.005 0.000 0.298 193 F C 2.601 178.359 175.800 -0.070 0.000 1.113 193 F CA 1.475 59.463 58.000 -0.020 0.000 1.214 193 F CB -0.021 38.949 39.000 -0.049 0.000 0.978 193 F HN 0.050 nan 8.300 nan 0.000 0.474 194 A N -0.018 122.633 122.820 -0.282 0.000 1.908 194 A HA -0.288 4.035 4.320 0.006 0.000 0.218 194 A C 2.075 179.496 177.584 -0.272 0.000 1.181 194 A CA 1.926 53.685 52.037 -0.462 0.000 0.627 194 A CB -1.044 17.647 19.000 -0.514 0.000 0.818 194 A HN 0.651 nan 8.150 nan 0.000 0.445 195 E N -0.663 119.457 120.200 -0.134 0.000 2.077 195 E HA -0.180 4.173 4.350 0.006 0.000 0.193 195 E C 2.045 178.636 176.600 -0.016 0.000 0.989 195 E CA 1.304 57.667 56.400 -0.062 0.000 0.800 195 E CB -0.201 29.534 29.700 0.058 0.000 0.746 195 E HN 0.662 nan 8.360 nan 0.000 0.452 196 M N -0.041 119.588 119.600 0.049 0.000 2.159 196 M HA -0.158 4.326 4.480 0.006 0.000 0.263 196 M C 2.281 178.604 176.300 0.037 0.000 1.063 196 M CA 1.008 56.364 55.300 0.094 0.000 1.110 196 M CB 0.004 32.730 32.600 0.211 0.000 1.374 196 M HN 0.098 nan 8.290 nan 0.000 0.411 197 V N 0.153 120.050 119.914 -0.027 0.000 2.270 197 V HA -0.221 3.903 4.120 0.006 0.000 0.245 197 V C 2.576 178.608 176.094 -0.104 0.000 1.043 197 V CA 2.368 64.619 62.300 -0.082 0.000 1.014 197 V CB -1.025 30.659 31.823 -0.231 0.000 0.645 197 V HN 0.628 nan 8.190 nan 0.000 0.447 198 T N -3.240 111.226 114.554 -0.146 0.000 3.067 198 T HA 0.020 4.373 4.350 0.006 0.000 0.257 198 T C 1.122 175.759 174.700 -0.105 0.000 1.105 198 T CA 0.355 62.370 62.100 -0.142 0.000 1.104 198 T CB -0.107 68.644 68.868 -0.195 0.000 0.925 198 T HN 0.455 nan 8.240 nan 0.000 0.498 199 R N -0.102 120.349 120.500 -0.082 0.000 3.774 199 R HA -0.094 4.249 4.340 0.006 0.000 0.320 199 R C -0.078 176.183 176.300 -0.065 0.000 1.175 199 R CA 0.592 56.658 56.100 -0.056 0.000 0.849 199 R CB -1.718 28.550 30.300 -0.053 0.000 1.365 199 R HN 0.555 nan 8.270 nan 0.000 0.502 200 R N -0.192 120.250 120.500 -0.097 0.000 2.604 200 R HA 0.568 4.911 4.340 0.006 0.000 0.270 200 R C -1.002 175.192 176.300 -0.176 0.000 1.052 200 R CA 0.039 56.063 56.100 -0.126 0.000 0.902 200 R CB 1.561 31.770 30.300 -0.152 0.000 1.233 200 R HN 0.159 nan 8.270 nan 0.000 0.455 201 A N 3.239 125.930 122.820 -0.216 0.000 2.540 201 A HA 0.033 4.356 4.320 0.006 0.000 0.239 201 A C 0.865 178.186 177.584 -0.438 0.000 1.061 201 A CA -0.154 51.695 52.037 -0.314 0.000 0.758 201 A CB 0.297 18.910 19.000 -0.645 0.000 0.991 201 A HN 0.739 nan 8.150 nan 0.000 0.502 202 L N 2.182 123.110 121.223 -0.491 0.000 2.044 202 L HA 0.184 4.528 4.340 0.006 0.000 0.205 202 L C 0.476 176.842 176.870 -0.840 0.000 1.075 202 L CA 1.769 56.152 54.840 -0.762 0.000 0.747 202 L CB -0.272 41.183 42.059 -1.007 0.000 0.903 202 L HN 0.635 nan 8.230 nan 0.000 0.435 203 F N 1.265 120.994 119.950 -0.368 0.000 2.660 203 F HA 0.358 4.888 4.527 0.005 0.000 0.352 203 F C -2.052 173.382 175.800 -0.610 0.000 1.257 203 F CA -1.674 56.114 58.000 -0.354 0.000 1.200 203 F CB 0.779 39.686 39.000 -0.155 0.000 1.473 203 F HN 0.009 nan 8.300 nan 0.000 0.561 204 P HA 0.116 nan 4.420 nan 0.000 0.225 204 P C 0.411 177.366 177.300 -0.575 0.000 1.813 204 P CA 0.276 62.449 63.100 -1.546 0.000 1.013 204 P CB 0.389 31.194 31.700 -1.493 0.000 1.961 205 G N 2.152 110.844 108.800 -0.180 0.000 2.467 205 G HA2 0.227 4.190 3.960 0.006 0.000 0.257 205 G HA3 0.227 4.190 3.960 0.006 0.000 0.257 205 G C 0.413 175.435 174.900 0.204 0.000 1.227 205 G CA -0.445 44.669 45.100 0.024 0.000 0.835 205 G HN 0.316 nan 8.290 nan 0.000 0.556 206 D N -1.544 118.917 120.400 0.101 0.000 2.440 206 D HA 0.162 4.805 4.640 0.006 0.000 0.216 206 D C 0.555 176.873 176.300 0.030 0.000 1.150 206 D CA 0.081 54.144 54.000 0.105 0.000 0.832 206 D CB 0.167 41.021 40.800 0.088 0.000 0.992 206 D HN 0.470 nan 8.370 nan 0.000 0.502 207 S N -1.701 113.997 115.700 -0.004 0.000 2.578 207 S HA 0.244 4.717 4.470 0.006 0.000 0.272 207 S C 0.460 175.010 174.600 -0.084 0.000 1.145 207 S CA -0.821 57.352 58.200 -0.045 0.000 0.835 207 S CB 1.527 64.689 63.200 -0.063 0.000 1.104 207 S HN -0.129 nan 8.310 nan 0.000 0.458 208 E N 0.041 120.183 120.200 -0.096 0.000 2.118 208 E HA -0.149 4.205 4.350 0.006 0.000 0.195 208 E C 1.486 177.946 176.600 -0.233 0.000 0.992 208 E CA 1.508 57.831 56.400 -0.128 0.000 0.804 208 E CB -0.231 29.411 29.700 -0.098 0.000 0.741 208 E HN 0.582 nan 8.360 nan 0.000 0.458 209 I N 1.435 121.828 120.570 -0.294 0.000 2.353 209 I HA -0.192 3.982 4.170 0.006 0.000 0.248 209 I C 1.866 177.614 176.117 -0.615 0.000 1.119 209 I CA 1.372 62.335 61.300 -0.562 0.000 1.417 209 I CB -0.088 37.584 38.000 -0.547 0.000 1.078 209 I HN -0.047 nan 8.210 nan 0.000 0.421 210 D N -0.634 119.569 120.400 -0.328 0.000 2.144 210 D HA -0.259 4.385 4.640 0.006 0.000 0.200 210 D C 2.134 178.312 176.300 -0.204 0.000 0.978 210 D CA 1.130 55.005 54.000 -0.208 0.000 0.833 210 D CB -0.019 40.718 40.800 -0.105 0.000 0.961 210 D HN 0.300 nan 8.370 nan 0.000 0.470 211 Q N -0.215 119.470 119.800 -0.193 0.000 2.020 211 Q HA -0.099 4.244 4.340 0.006 0.000 0.202 211 Q C 2.035 177.860 176.000 -0.292 0.000 0.982 211 Q CA 1.192 56.895 55.803 -0.166 0.000 0.838 211 Q CB -0.728 27.952 28.738 -0.096 0.000 0.899 211 Q HN 0.369 nan 8.270 nan 0.000 0.423 212 L N -0.356 120.627 121.223 -0.400 0.000 2.012 212 L HA -0.094 4.249 4.340 0.006 0.000 0.210 212 L C 2.139 178.544 176.870 -0.775 0.000 1.073 212 L CA 1.820 56.282 54.840 -0.630 0.000 0.748 212 L CB -0.695 40.935 42.059 -0.716 0.000 0.891 212 L HN 0.407 nan 8.230 nan 0.000 0.431 213 F N -1.102 118.421 119.950 -0.711 0.000 2.293 213 F HA -0.180 4.351 4.527 0.006 0.000 0.300 213 F C 2.523 178.011 175.800 -0.519 0.000 1.086 213 F CA 0.204 57.865 58.000 -0.564 0.000 1.375 213 F CB -0.145 38.694 39.000 -0.268 0.000 1.045 213 F HN 0.093 nan 8.300 nan 0.000 0.516 214 R N 0.543 120.904 120.500 -0.232 0.000 2.092 214 R HA -0.105 4.239 4.340 0.006 0.000 0.231 214 R C 2.125 178.259 176.300 -0.276 0.000 1.119 214 R CA 1.111 57.083 56.100 -0.213 0.000 0.970 214 R CB -0.271 29.957 30.300 -0.119 0.000 0.864 214 R HN 0.302 nan 8.270 nan 0.000 0.440 215 I N 0.015 120.292 120.570 -0.488 0.000 2.179 215 I HA -0.295 3.879 4.170 0.006 0.000 0.242 215 I C 1.978 178.145 176.117 0.082 0.000 1.088 215 I CA 1.556 62.477 61.300 -0.632 0.000 1.357 215 I CB -0.327 37.423 38.000 -0.416 0.000 1.051 215 I HN 0.152 nan 8.210 nan 0.000 0.409 216 F N 0.772 120.731 119.950 0.014 0.000 2.095 216 F HA -0.240 4.291 4.527 0.007 0.000 0.298 216 F C 2.817 178.663 175.800 0.076 0.000 1.104 216 F CA 0.758 58.866 58.000 0.180 0.000 1.232 216 F CB -0.424 38.750 39.000 0.289 0.000 0.987 216 F HN -0.019 nan 8.300 nan 0.000 0.475 217 R N -0.284 120.165 120.500 -0.084 0.000 2.159 217 R HA -0.115 4.228 4.340 0.006 0.000 0.237 217 R C 1.952 178.238 176.300 -0.022 0.000 1.131 217 R CA 1.709 57.617 56.100 -0.320 0.000 0.982 217 R CB -0.516 29.395 30.300 -0.648 0.000 0.868 217 R HN 0.245 nan 8.270 nan 0.000 0.453 218 T N 0.469 115.082 114.554 0.097 0.000 2.953 218 T HA 0.121 4.474 4.350 0.006 0.000 0.247 218 T C 1.566 176.413 174.700 0.245 0.000 1.029 218 T CA 0.563 62.768 62.100 0.175 0.000 1.144 218 T CB 0.209 69.270 68.868 0.322 0.000 0.870 218 T HN 0.093 nan 8.240 nan 0.000 0.446 219 L N 0.719 122.132 121.223 0.317 0.000 2.607 219 L HA 0.390 4.734 4.340 0.006 0.000 0.228 219 L C 1.071 178.209 176.870 0.446 0.000 1.123 219 L CA -0.304 54.760 54.840 0.374 0.000 0.890 219 L CB -0.498 41.736 42.059 0.293 0.000 1.103 219 L HN 0.410 nan 8.230 nan 0.000 0.468 220 G N 0.402 109.434 108.800 0.386 0.000 2.777 220 G HA2 -0.196 3.768 3.960 0.006 0.000 0.686 220 G HA3 -0.196 3.768 3.960 0.006 0.000 0.686 220 G C -0.226 174.809 174.900 0.224 0.000 1.177 220 G CA -0.834 44.453 45.100 0.313 0.000 0.775 220 G HN -0.036 nan 8.290 nan 0.000 0.613 221 T N 5.152 119.739 114.554 0.054 0.000 2.867 221 T HA 0.440 4.793 4.350 0.006 0.000 0.297 221 T C -1.058 173.391 174.700 -0.419 0.000 0.989 221 T CA 0.394 62.250 62.100 -0.406 0.000 1.159 221 T CB 0.989 69.680 68.868 -0.296 0.000 0.928 221 T HN 0.666 nan 8.240 nan 0.000 0.538 222 P HA 0.308 nan 4.420 nan 0.000 0.272 222 P C -0.969 176.163 177.300 -0.281 0.000 1.223 222 P CA -0.360 62.398 63.100 -0.569 0.000 0.784 222 P CB 0.826 32.027 31.700 -0.832 0.000 0.923 223 D N -0.691 119.612 120.400 -0.162 0.000 2.752 223 D HA 0.147 4.790 4.640 0.006 0.000 0.313 223 D C 0.750 176.990 176.300 -0.100 0.000 1.225 223 D CA -0.577 53.341 54.000 -0.137 0.000 0.976 223 D CB 0.038 40.790 40.800 -0.079 0.000 1.443 223 D HN 0.089 nan 8.370 nan 0.000 0.515 224 E N -0.400 119.733 120.200 -0.111 0.000 2.267 224 E HA -0.060 4.294 4.350 0.006 0.000 0.197 224 E C 1.936 178.532 176.600 -0.007 0.000 0.998 224 E CA 0.618 56.973 56.400 -0.076 0.000 0.830 224 E CB -0.140 29.509 29.700 -0.084 0.000 0.751 224 E HN 0.371 nan 8.360 nan 0.000 0.491 225 V N 0.560 120.474 119.914 0.001 0.000 2.244 225 V HA -0.193 3.930 4.120 0.006 0.000 0.244 225 V C 2.430 178.557 176.094 0.054 0.000 1.042 225 V CA 1.467 63.781 62.300 0.022 0.000 1.006 225 V CB -0.443 31.391 31.823 0.017 0.000 0.641 225 V HN 0.071 nan 8.190 nan 0.000 0.446 226 V N -2.263 117.699 119.914 0.080 0.000 2.951 226 V HA -0.018 4.105 4.120 0.006 0.000 0.255 226 V C 0.657 176.877 176.094 0.210 0.000 1.088 226 V CA 0.723 63.098 62.300 0.125 0.000 1.109 226 V CB -0.130 31.793 31.823 0.167 0.000 0.724 226 V HN 0.714 nan 8.190 nan 0.000 0.471 227 W N 2.139 123.420 121.300 -0.031 0.000 2.330 227 W HA 0.474 5.137 4.660 0.005 0.000 0.286 227 W C -3.290 173.196 176.519 -0.055 0.000 1.019 227 W CA -3.474 53.858 57.345 -0.022 0.000 1.485 227 W CB 0.816 30.258 29.460 -0.030 0.000 1.457 227 W HN 0.065 nan 8.180 nan 0.000 0.359 228 P HA 0.219 nan 4.420 nan 0.000 0.261 228 P C 0.876 178.191 177.300 0.025 0.000 1.183 228 P CA 2.476 65.631 63.100 0.092 0.000 0.761 228 P CB 0.765 32.522 31.700 0.095 0.000 0.785 229 G N 1.977 110.705 108.800 -0.119 0.000 2.195 229 G HA2 -0.317 3.647 3.960 0.006 0.000 0.246 229 G HA3 -0.317 3.647 3.960 0.006 0.000 0.246 229 G C 1.040 175.695 174.900 -0.408 0.000 0.984 229 G CA 0.172 45.161 45.100 -0.185 0.000 0.633 229 G HN 0.509 nan 8.290 nan 0.000 0.525 230 V N 1.874 121.378 119.914 -0.683 0.000 2.392 230 V HA -0.119 4.004 4.120 0.006 0.000 0.249 230 V C 3.024 178.558 176.094 -0.935 0.000 1.059 230 V CA 3.890 65.555 62.300 -1.059 0.000 1.051 230 V CB -0.539 30.537 31.823 -1.246 0.000 0.658 230 V HN 1.137 nan 8.190 nan 0.000 0.455 231 T N -1.985 112.019 114.554 -0.916 0.000 3.113 231 T HA -0.065 4.288 4.350 0.006 0.000 0.263 231 T C 1.439 175.854 174.700 -0.475 0.000 1.143 231 T CA 1.202 62.599 62.100 -1.173 0.000 1.090 231 T CB -0.420 68.047 68.868 -0.668 0.000 0.922 231 T HN 0.719 nan 8.240 nan 0.000 0.521 232 S N 0.032 115.537 115.700 -0.326 0.000 2.568 232 S HA 0.421 4.894 4.470 0.006 0.000 0.232 232 S C 0.541 175.084 174.600 -0.095 0.000 0.975 232 S CA -0.834 57.279 58.200 -0.144 0.000 0.949 232 S CB -0.532 62.599 63.200 -0.115 0.000 0.829 232 S HN 0.425 nan 8.310 nan 0.000 0.479 233 M N 1.899 121.424 119.600 -0.127 0.000 2.243 233 M HA 0.249 4.732 4.480 0.006 0.000 0.341 233 M C -1.590 174.732 176.300 0.036 0.000 1.130 233 M CA -1.851 53.420 55.300 -0.048 0.000 1.162 233 M CB 0.164 32.707 32.600 -0.096 0.000 1.497 233 M HN -0.056 nan 8.290 nan 0.000 0.456 234 P HA -0.220 nan 4.420 nan 0.000 0.219 234 P C 0.145 177.474 177.300 0.048 0.000 1.158 234 P CA 1.575 64.701 63.100 0.043 0.000 0.895 234 P CB 0.130 31.858 31.700 0.046 0.000 0.792 235 D N -3.594 116.855 120.400 0.081 0.000 2.424 235 D HA 0.050 4.694 4.640 0.006 0.000 0.220 235 D C 0.058 176.418 176.300 0.101 0.000 1.150 235 D CA -0.253 53.797 54.000 0.083 0.000 0.831 235 D CB -0.434 40.430 40.800 0.108 0.000 0.981 235 D HN 0.229 nan 8.370 nan 0.000 0.500 236 Y N 2.143 122.418 120.300 -0.042 0.000 2.319 236 Y HA 0.206 4.759 4.550 0.006 0.000 0.328 236 Y C -0.123 175.510 175.900 -0.445 0.000 1.133 236 Y CA -0.135 57.872 58.100 -0.155 0.000 1.265 236 Y CB 0.571 38.964 38.460 -0.112 0.000 1.218 236 Y HN -0.378 nan 8.280 nan 0.000 0.508 237 K N 7.693 126.980 120.400 -1.855 0.000 2.376 237 K HA 0.292 4.615 4.320 0.006 0.000 0.257 237 K C -2.348 173.442 176.600 -1.351 0.000 0.939 237 K CA -2.193 53.318 56.287 -1.293 0.000 0.809 237 K CB 1.591 33.472 32.500 -1.031 0.000 1.121 237 K HN 0.395 nan 8.250 nan 0.000 0.425 238 P HA -0.142 nan 4.420 nan 0.000 0.221 238 P C 0.855 177.996 177.300 -0.264 0.000 1.145 238 P CA 1.108 64.028 63.100 -0.300 0.000 0.795 238 P CB 0.303 31.940 31.700 -0.105 0.000 0.775 239 S N -2.516 113.005 115.700 -0.299 0.000 2.607 239 S HA 0.007 4.480 4.470 0.006 0.000 0.224 239 S C 0.586 175.161 174.600 -0.043 0.000 0.969 239 S CA -0.189 57.920 58.200 -0.150 0.000 0.927 239 S CB -1.108 62.028 63.200 -0.107 0.000 0.772 239 S HN -0.139 nan 8.310 nan 0.000 0.533 240 F N 3.608 123.454 119.950 -0.172 0.000 2.607 240 F HA 0.350 4.880 4.527 0.006 0.000 0.374 240 F C -1.900 173.714 175.800 -0.309 0.000 1.104 240 F CA -2.606 55.321 58.000 -0.122 0.000 1.296 240 F CB -0.672 38.316 39.000 -0.020 0.000 1.085 240 F HN 0.065 nan 8.300 nan 0.000 0.584 241 P HA 0.089 nan 4.420 nan 0.000 0.270 241 P C -1.006 175.827 177.300 -0.779 0.000 1.223 241 P CA -0.195 62.424 63.100 -0.802 0.000 0.785 241 P CB 0.496 31.278 31.700 -1.529 0.000 0.923 242 K N 1.878 121.884 120.400 -0.657 0.000 2.347 242 K HA 0.263 4.587 4.320 0.006 0.000 0.262 242 K C -0.761 175.618 176.600 -0.368 0.000 1.052 242 K CA -0.319 55.736 56.287 -0.387 0.000 0.946 242 K CB 0.788 33.163 32.500 -0.208 0.000 1.220 242 K HN 0.472 nan 8.250 nan 0.000 0.450 243 W N 1.332 122.607 121.300 -0.042 0.000 2.512 243 W HA 0.455 5.118 4.660 0.006 0.000 0.335 243 W C 0.352 176.883 176.519 0.019 0.000 1.088 243 W CA -1.074 56.269 57.345 -0.003 0.000 1.236 243 W CB 1.409 30.885 29.460 0.026 0.000 1.307 243 W HN 0.482 nan 8.180 nan 0.000 0.567 244 A N 2.928 125.908 122.820 0.268 0.000 2.304 244 A HA 0.490 4.814 4.320 0.006 0.000 0.271 244 A C 0.179 177.881 177.584 0.197 0.000 1.091 244 A CA -0.543 51.601 52.037 0.178 0.000 0.812 244 A CB 0.504 19.582 19.000 0.129 0.000 1.056 244 A HN 0.682 nan 8.150 nan 0.000 0.489 245 R N 0.496 121.100 120.500 0.173 0.000 2.490 245 R HA 0.299 4.642 4.340 0.006 0.000 0.278 245 R C -0.443 175.951 176.300 0.156 0.000 1.069 245 R CA -0.085 56.129 56.100 0.190 0.000 1.080 245 R CB 0.422 30.838 30.300 0.193 0.000 1.030 245 R HN 0.856 nan 8.270 nan 0.000 0.491 246 Q N 1.411 121.311 119.800 0.167 0.000 2.226 246 Q HA 0.200 4.543 4.340 0.006 0.000 0.256 246 Q C -0.986 175.118 176.000 0.175 0.000 0.962 246 Q CA -0.929 54.954 55.803 0.133 0.000 0.887 246 Q CB 1.699 30.494 28.738 0.095 0.000 1.282 246 Q HN 0.568 nan 8.270 nan 0.000 0.449 247 D N 1.015 121.495 120.400 0.133 0.000 2.382 247 D HA 0.011 4.654 4.640 0.006 0.000 0.245 247 D C 0.378 176.820 176.300 0.237 0.000 1.120 247 D CA 0.341 54.434 54.000 0.155 0.000 0.890 247 D CB 0.664 41.515 40.800 0.084 0.000 1.201 247 D HN 0.530 nan 8.370 nan 0.000 0.433 248 F N 0.673 120.594 119.950 -0.048 0.000 2.365 248 F HA -0.212 4.319 4.527 0.006 0.000 0.300 248 F C 2.684 178.426 175.800 -0.096 0.000 1.090 248 F CA 0.464 58.411 58.000 -0.089 0.000 1.408 248 F CB 0.197 39.130 39.000 -0.111 0.000 1.060 248 F HN 0.321 nan 8.300 nan 0.000 0.534 249 S N 0.035 115.800 115.700 0.107 0.000 2.419 249 S HA -0.267 4.207 4.470 0.006 0.000 0.235 249 S C 1.796 176.384 174.600 -0.021 0.000 1.019 249 S CA 1.330 59.545 58.200 0.024 0.000 0.982 249 S CB -0.394 62.820 63.200 0.024 0.000 0.789 249 S HN 0.484 nan 8.310 nan 0.000 0.490 250 K N 0.648 121.036 120.400 -0.019 0.000 2.242 250 K HA 0.161 4.485 4.320 0.006 0.000 0.200 250 K C 1.761 178.293 176.600 -0.113 0.000 1.050 250 K CA 0.682 56.938 56.287 -0.051 0.000 0.981 250 K CB 0.046 32.532 32.500 -0.024 0.000 0.795 250 K HN 0.312 nan 8.250 nan 0.000 0.477 251 V N 1.259 121.074 119.914 -0.165 0.000 2.323 251 V HA -0.117 4.006 4.120 0.006 0.000 0.244 251 V C 1.501 177.389 176.094 -0.343 0.000 1.041 251 V CA 1.486 63.604 62.300 -0.302 0.000 1.025 251 V CB 0.446 31.961 31.823 -0.514 0.000 0.656 251 V HN 0.346 nan 8.190 nan 0.000 0.451 252 V N -3.866 115.846 119.914 -0.336 0.000 2.666 252 V HA 0.436 4.560 4.120 0.006 0.000 0.306 252 V C -1.491 174.476 176.094 -0.211 0.000 1.156 252 V CA -1.522 60.586 62.300 -0.321 0.000 1.274 252 V CB 0.062 31.616 31.823 -0.447 0.000 1.536 252 V HN 0.244 nan 8.190 nan 0.000 0.640 253 P HA -0.224 nan 4.420 nan 0.000 0.223 253 P C -1.258 175.994 177.300 -0.080 0.000 1.073 253 P CA 3.074 66.115 63.100 -0.098 0.000 1.008 253 P CB -1.277 30.369 31.700 -0.089 0.000 0.760 254 P HA -0.037 nan 4.420 nan 0.000 0.226 254 P C 0.282 177.556 177.300 -0.043 0.000 1.146 254 P CA 0.509 63.576 63.100 -0.055 0.000 0.773 254 P CB -0.205 31.462 31.700 -0.055 0.000 0.772 255 L N 1.222 122.398 121.223 -0.079 0.000 2.331 255 L HA 0.206 4.550 4.340 0.006 0.000 0.278 255 L C 0.298 177.153 176.870 -0.025 0.000 1.106 255 L CA -0.922 53.876 54.840 -0.070 0.000 0.824 255 L CB 0.137 42.075 42.059 -0.203 0.000 1.142 255 L HN -0.111 nan 8.230 nan 0.000 0.443 256 D N 1.827 122.253 120.400 0.042 0.000 2.371 256 D HA 0.004 4.647 4.640 0.006 0.000 0.242 256 D C 0.824 177.146 176.300 0.037 0.000 1.218 256 D CA -0.190 53.845 54.000 0.058 0.000 0.945 256 D CB 0.509 41.377 40.800 0.113 0.000 1.137 256 D HN 0.594 nan 8.370 nan 0.000 0.464 257 E N -0.335 119.892 120.200 0.045 0.000 2.118 257 E HA -0.225 4.128 4.350 0.006 0.000 0.195 257 E C 1.146 177.779 176.600 0.055 0.000 0.992 257 E CA 1.597 58.020 56.400 0.038 0.000 0.804 257 E CB -0.247 29.477 29.700 0.039 0.000 0.741 257 E HN 0.480 nan 8.360 nan 0.000 0.458 258 D N -0.891 119.582 120.400 0.121 0.000 2.097 258 D HA -0.117 4.526 4.640 0.006 0.000 0.195 258 D C 1.868 178.143 176.300 -0.041 0.000 0.989 258 D CA 1.505 55.633 54.000 0.214 0.000 0.827 258 D CB -0.675 40.349 40.800 0.375 0.000 0.966 258 D HN 0.383 nan 8.370 nan 0.000 0.456 259 G N 0.990 109.646 108.800 -0.240 0.000 2.446 259 G HA2 -0.274 3.689 3.960 0.006 0.000 0.217 259 G HA3 -0.274 3.689 3.960 0.006 0.000 0.217 259 G C 1.712 176.378 174.900 -0.390 0.000 1.168 259 G CA 0.387 44.992 45.100 -0.825 0.000 0.771 259 G HN 0.222 nan 8.290 nan 0.000 0.551 260 R N 0.249 120.641 120.500 -0.179 0.000 2.092 260 R HA -0.020 4.323 4.340 0.006 0.000 0.231 260 R C 2.867 179.144 176.300 -0.039 0.000 1.119 260 R CA 1.232 57.313 56.100 -0.031 0.000 0.970 260 R CB -0.547 29.779 30.300 0.044 0.000 0.864 260 R HN 0.412 nan 8.270 nan 0.000 0.440 261 S N 1.275 116.938 115.700 -0.063 0.000 2.348 261 S HA -0.135 4.338 4.470 0.006 0.000 0.221 261 S C 1.953 176.504 174.600 -0.081 0.000 1.033 261 S CA 1.132 59.319 58.200 -0.022 0.000 1.010 261 S CB -0.203 63.087 63.200 0.149 0.000 0.891 261 S HN 0.231 nan 8.310 nan 0.000 0.442 262 L N 1.640 122.664 121.223 -0.332 0.000 1.989 262 L HA -0.007 4.336 4.340 0.006 0.000 0.211 262 L C 2.214 178.978 176.870 -0.175 0.000 1.071 262 L CA 1.971 56.505 54.840 -0.510 0.000 0.749 262 L CB -1.086 40.419 42.059 -0.924 0.000 0.890 262 L HN 0.458 nan 8.230 nan 0.000 0.431 263 L N -0.198 120.982 121.223 -0.072 0.000 2.013 263 L HA -0.247 4.096 4.340 0.006 0.000 0.212 263 L C 2.829 179.737 176.870 0.063 0.000 1.073 263 L CA 2.361 57.230 54.840 0.048 0.000 0.753 263 L CB -1.129 40.915 42.059 -0.026 0.000 0.890 263 L HN 0.681 nan 8.230 nan 0.000 0.432 264 S N -1.450 114.251 115.700 0.001 0.000 2.383 264 S HA -0.293 4.181 4.470 0.006 0.000 0.229 264 S C 1.890 176.198 174.600 -0.486 0.000 1.030 264 S CA 1.526 59.522 58.200 -0.339 0.000 1.002 264 S CB -0.730 62.045 63.200 -0.709 0.000 0.829 264 S HN 0.721 nan 8.310 nan 0.000 0.467 265 Q N 0.062 119.642 119.800 -0.367 0.000 2.230 265 Q HA 0.175 4.518 4.340 0.006 0.000 0.202 265 Q C 2.164 178.062 176.000 -0.171 0.000 0.963 265 Q CA 1.156 56.736 55.803 -0.373 0.000 0.866 265 Q CB -0.252 28.458 28.738 -0.045 0.000 0.931 265 Q HN 0.655 nan 8.270 nan 0.000 0.452 266 M N -0.199 119.342 119.600 -0.098 0.000 2.419 266 M HA -0.022 4.461 4.480 0.006 0.000 0.264 266 M C 1.073 177.342 176.300 -0.052 0.000 1.082 266 M CA 0.933 56.222 55.300 -0.018 0.000 1.119 266 M CB 0.391 32.991 32.600 0.001 0.000 1.398 266 M HN 0.122 nan 8.290 nan 0.000 0.453 267 L N -0.843 120.293 121.223 -0.145 0.000 2.872 267 L HA 0.183 4.527 4.340 0.006 0.000 0.245 267 L C 0.065 176.972 176.870 0.062 0.000 1.211 267 L CA -0.497 54.221 54.840 -0.202 0.000 1.013 267 L CB -0.471 41.389 42.059 -0.331 0.000 1.326 267 L HN 0.143 nan 8.230 nan 0.000 0.525 268 H N -0.710 118.412 119.070 0.088 0.000 2.897 268 H HA -0.019 4.541 4.556 0.006 0.000 0.347 268 H C 0.644 175.996 175.328 0.039 0.000 1.068 268 H CA 0.604 56.684 56.048 0.054 0.000 1.426 268 H CB 0.719 30.500 29.762 0.031 0.000 1.410 268 H HN 0.094 nan 8.280 nan 0.000 0.597 269 Y N 0.376 120.750 120.300 0.123 0.000 2.133 269 Y HA -0.183 4.370 4.550 0.006 0.000 0.287 269 Y C 1.460 176.731 175.900 -1.049 0.000 1.134 269 Y CA 1.079 59.012 58.100 -0.278 0.000 1.133 269 Y CB 0.271 38.707 38.460 -0.041 0.000 0.987 269 Y HN 0.551 nan 8.280 nan 0.000 0.502 270 D N 0.540 120.523 120.400 -0.695 0.000 2.363 270 D HA -0.003 4.641 4.640 0.006 0.000 0.263 270 D C -1.960 174.102 176.300 -0.398 0.000 1.258 270 D CA -1.584 51.888 54.000 -0.880 0.000 0.907 270 D CB 1.194 41.796 40.800 -0.329 0.000 1.107 270 D HN 0.056 nan 8.370 nan 0.000 0.495 271 P HA -0.130 nan 4.420 nan 0.000 0.217 271 P C 0.884 178.187 177.300 0.005 0.000 1.148 271 P CA 0.921 63.980 63.100 -0.069 0.000 0.828 271 P CB 0.279 31.997 31.700 0.030 0.000 0.783 272 N N -1.059 117.641 118.700 0.001 0.000 2.457 272 N HA -0.070 4.673 4.740 0.006 0.000 0.180 272 N C 1.295 176.817 175.510 0.020 0.000 1.050 272 N CA 0.922 53.989 53.050 0.029 0.000 0.906 272 N CB -0.011 38.502 38.487 0.044 0.000 0.968 272 N HN 0.110 nan 8.380 nan 0.000 0.445 273 K N 0.689 121.081 120.400 -0.012 0.000 2.334 273 K HA 0.146 4.469 4.320 0.006 0.000 0.195 273 K C 0.570 177.236 176.600 0.110 0.000 1.045 273 K CA -0.076 56.198 56.287 -0.022 0.000 1.004 273 K CB 0.201 32.590 32.500 -0.186 0.000 0.837 273 K HN 0.028 nan 8.250 nan 0.000 0.510 274 R N 1.347 121.931 120.500 0.139 0.000 2.522 274 R HA 0.058 4.402 4.340 0.006 0.000 0.284 274 R C -0.042 176.364 176.300 0.176 0.000 1.032 274 R CA -0.011 56.216 56.100 0.211 0.000 1.049 274 R CB 0.040 30.445 30.300 0.176 0.000 0.956 274 R HN 0.134 nan 8.270 nan 0.000 0.422 275 I N 3.339 124.018 120.570 0.182 0.000 2.872 275 I HA -0.096 4.078 4.170 0.006 0.000 0.291 275 I C 0.367 176.574 176.117 0.149 0.000 1.216 275 I CA 0.547 61.941 61.300 0.158 0.000 1.424 275 I CB 0.736 38.828 38.000 0.153 0.000 1.351 275 I HN 0.827 nan 8.210 nan 0.000 0.592 276 S N 5.644 121.429 115.700 0.142 0.000 2.669 276 S HA 0.465 4.939 4.470 0.006 0.000 0.270 276 S C 0.968 175.660 174.600 0.153 0.000 1.225 276 S CA -0.219 58.071 58.200 0.150 0.000 0.991 276 S CB 1.606 64.883 63.200 0.127 0.000 0.987 276 S HN 0.804 nan 8.310 nan 0.000 0.552 277 A N 1.590 124.510 122.820 0.168 0.000 1.902 277 A HA 0.086 4.409 4.320 0.006 0.000 0.217 277 A C 2.413 180.034 177.584 0.061 0.000 1.181 277 A CA 2.059 54.156 52.037 0.099 0.000 0.623 277 A CB -1.857 17.171 19.000 0.047 0.000 0.818 277 A HN 1.207 nan 8.150 nan 0.000 0.443 278 K N -0.414 120.027 120.400 0.068 0.000 2.032 278 K HA 0.068 4.392 4.320 0.006 0.000 0.209 278 K C 2.411 179.061 176.600 0.084 0.000 1.048 278 K CA 2.194 58.513 56.287 0.052 0.000 0.927 278 K CB -1.509 31.025 32.500 0.057 0.000 0.712 278 K HN 0.965 nan 8.250 nan 0.000 0.441 279 A N 0.872 123.757 122.820 0.109 0.000 1.930 279 A HA 0.288 4.612 4.320 0.006 0.000 0.217 279 A C 2.781 180.480 177.584 0.193 0.000 1.175 279 A CA 1.995 54.113 52.037 0.135 0.000 0.627 279 A CB -0.799 18.278 19.000 0.129 0.000 0.815 279 A HN 0.957 nan 8.150 nan 0.000 0.443 280 A N -0.150 122.791 122.820 0.201 0.000 1.933 280 A HA -0.057 4.266 4.320 0.006 0.000 0.218 280 A C 2.082 179.911 177.584 0.410 0.000 1.175 280 A CA 1.452 53.664 52.037 0.292 0.000 0.628 280 A CB -0.604 18.533 19.000 0.229 0.000 0.814 280 A HN 0.482 nan 8.150 nan 0.000 0.444 281 L N -1.078 120.271 121.223 0.210 0.000 2.265 281 L HA -0.159 4.184 4.340 0.006 0.000 0.215 281 L C 2.661 179.742 176.870 0.352 0.000 1.117 281 L CA 0.872 55.791 54.840 0.133 0.000 0.782 281 L CB -0.299 41.699 42.059 -0.102 0.000 0.914 281 L HN 0.444 nan 8.230 nan 0.000 0.441 282 A N -2.326 120.676 122.820 0.303 0.000 2.275 282 A HA -0.036 4.287 4.320 0.006 0.000 0.212 282 A C 0.935 178.699 177.584 0.300 0.000 1.201 282 A CA -0.160 52.036 52.037 0.265 0.000 0.843 282 A CB -0.536 18.563 19.000 0.164 0.000 0.873 282 A HN 0.298 nan 8.150 nan 0.000 0.492 283 H N 0.747 120.008 119.070 0.319 0.000 2.871 283 H HA 0.080 4.640 4.556 0.006 0.000 0.355 283 H C -1.762 173.685 175.328 0.199 0.000 1.092 283 H CA -1.059 55.129 56.048 0.232 0.000 1.420 283 H CB 1.058 30.945 29.762 0.210 0.000 1.400 283 H HN -0.006 nan 8.280 nan 0.000 0.604 284 P HA -0.169 nan 4.420 nan 0.000 0.218 284 P C 1.445 178.876 177.300 0.218 0.000 1.146 284 P CA 1.105 64.250 63.100 0.075 0.000 0.813 284 P CB -0.242 31.418 31.700 -0.067 0.000 0.778 285 F N -1.076 119.012 119.950 0.230 0.000 2.250 285 F HA -0.167 4.363 4.527 0.005 0.000 0.301 285 F C 1.117 176.724 175.800 -0.323 0.000 1.077 285 F CA 1.099 59.002 58.000 -0.163 0.000 1.348 285 F CB -0.166 38.533 39.000 -0.502 0.000 1.040 285 F HN -0.179 nan 8.300 nan 0.000 0.509 286 F N 0.028 120.023 119.950 0.075 0.000 2.660 286 F HA 0.102 4.633 4.527 0.005 0.000 0.302 286 F C 2.124 177.816 175.800 -0.180 0.000 1.103 286 F CA -0.106 57.804 58.000 -0.151 0.000 1.340 286 F CB -0.932 38.074 39.000 0.010 0.000 1.048 286 F HN 0.078 nan 8.300 nan 0.000 0.551 287 Q N 1.467 121.276 119.800 0.015 0.000 2.135 287 Q HA -0.202 4.142 4.340 0.006 0.000 0.204 287 Q C 0.580 176.537 176.000 -0.071 0.000 0.981 287 Q CA 2.012 57.810 55.803 -0.010 0.000 0.856 287 Q CB -0.133 28.604 28.738 -0.002 0.000 0.902 287 Q HN 0.493 nan 8.270 nan 0.000 0.425 288 D N -0.223 120.103 120.400 -0.123 0.000 2.559 288 D HA 0.060 4.703 4.640 0.006 0.000 0.234 288 D C 0.130 176.322 176.300 -0.180 0.000 1.226 288 D CA -0.385 53.535 54.000 -0.133 0.000 0.830 288 D CB -0.140 40.589 40.800 -0.118 0.000 1.028 288 D HN -0.023 nan 8.370 nan 0.000 0.492 289 V N 1.343 121.118 119.914 -0.231 0.000 2.655 289 V HA 0.400 4.523 4.120 0.006 0.000 0.300 289 V C 0.390 176.336 176.094 -0.246 0.000 1.044 289 V CA 0.757 62.883 62.300 -0.289 0.000 1.095 289 V CB 0.823 32.328 31.823 -0.529 0.000 0.952 289 V HN 0.618 nan 8.190 nan 0.000 0.485 290 T N 3.306 117.749 114.554 -0.185 0.000 2.742 290 T HA 0.487 4.840 4.350 0.006 0.000 0.282 290 T C -0.555 174.087 174.700 -0.097 0.000 1.025 290 T CA -0.854 61.170 62.100 -0.127 0.000 1.020 290 T CB 1.662 70.473 68.868 -0.095 0.000 1.317 290 T HN 0.621 nan 8.240 nan 0.000 0.538 291 K N 1.960 122.322 120.400 -0.063 0.000 2.562 291 K HA 0.423 4.746 4.320 0.006 0.000 0.206 291 K C -2.630 173.945 176.600 -0.042 0.000 1.033 291 K CA -1.668 54.596 56.287 -0.038 0.000 1.029 291 K CB 0.413 32.907 32.500 -0.010 0.000 1.393 291 K HN 0.425 nan 8.250 nan 0.000 0.539 292 P HA 0.056 nan 4.420 nan 0.000 0.274 292 P C -0.815 176.458 177.300 -0.045 0.000 1.246 292 P CA -0.703 62.364 63.100 -0.055 0.000 0.795 292 P CB 0.775 32.432 31.700 -0.071 0.000 1.006 293 V N -1.491 118.413 119.914 -0.018 0.000 2.427 293 V HA 0.626 4.750 4.120 0.006 0.000 0.286 293 V C -2.138 173.971 176.094 0.025 0.000 1.034 293 V CA -1.995 60.306 62.300 0.001 0.000 0.893 293 V CB 0.789 32.620 31.823 0.012 0.000 0.982 293 V HN 0.480 nan 8.190 nan 0.000 0.452 294 P HA 0.279 nan 4.420 nan 0.000 0.276 294 P C -1.187 176.220 177.300 0.178 0.000 1.252 294 P CA -0.195 62.969 63.100 0.107 0.000 0.802 294 P CB 0.725 32.403 31.700 -0.038 0.000 1.035 295 H N 0.887 120.079 119.070 0.203 0.000 2.787 295 H HA 0.421 4.980 4.556 0.006 0.000 0.275 295 H C -0.759 174.709 175.328 0.234 0.000 1.183 295 H CA -0.281 55.863 56.048 0.161 0.000 1.290 295 H CB -0.904 28.933 29.762 0.125 0.000 1.438 295 H HN 0.176 nan 8.280 nan 0.000 0.487 296 L N 4.545 125.683 121.223 -0.141 0.000 2.282 296 L HA 0.581 4.924 4.340 0.006 0.000 0.288 296 L C 0.509 177.245 176.870 -0.224 0.000 1.033 296 L CA -0.813 53.966 54.840 -0.102 0.000 0.807 296 L CB 1.214 43.240 42.059 -0.055 0.000 1.209 296 L HN 0.686 nan 8.230 nan 0.000 0.423 297 R N 5.211 125.621 120.500 -0.150 0.000 2.278 297 R HA 0.628 4.972 4.340 0.006 0.000 0.322 297 R C -0.742 175.550 176.300 -0.012 0.000 1.058 297 R CA -0.355 55.683 56.100 -0.103 0.000 0.991 297 R CB 0.017 30.276 30.300 -0.069 0.000 1.140 297 R HN 0.595 nan 8.270 nan 0.000 0.518 298 L N 0.000 121.221 121.223 -0.004 0.000 2.949 298 L HA 0.000 4.343 4.340 0.006 0.000 0.249 298 L CA 0.000 54.869 54.840 0.049 0.000 0.813 298 L CB 0.000 42.085 42.059 0.043 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502