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 1lhp_1_B DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VVRGYVGNRA ATFPLQVLGF EVDAVNSVQF SNHTGYSHWK DATA SEQUENCE GQVLNSDELQ ELYDGLKLNH VNQYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVMGDQRNGE GAMYVPDDLL PVYREKVVPV ADIITPNQFE DATA SEQUENCE AELLTGRKIH SQEEALEVMD MLHSMGPDTV VITSSNLLSP RGSDYLMALG DATA SEQUENCE SQRTRAPDGS VVTQRIRMEM HKVDAVFVGT GDLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSAM HHVLQRTIKC AKAKSGEGVK PSPAQLELRM VQSKKDIESP DATA SEQUENCE EIVVQATVL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.553 176.600 -0.079 0.000 1.382 4 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 4 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 5 C N 2.409 121.626 119.300 -0.138 0.000 2.298 5 C HA 0.517 4.977 4.460 0.001 0.000 0.323 5 C C 0.152 175.206 174.990 0.107 0.000 1.284 5 C CA -0.444 58.556 59.018 -0.030 0.000 1.577 5 C CB 0.338 27.961 27.740 -0.195 0.000 2.249 5 C HN 0.594 nan 8.230 nan 0.000 0.497 6 R N 2.847 123.454 120.500 0.180 0.000 2.338 6 R HA 0.710 5.050 4.340 0.001 0.000 0.317 6 R C -1.345 175.196 176.300 0.401 0.000 0.968 6 R CA -0.246 55.994 56.100 0.233 0.000 0.849 6 R CB 1.012 31.377 30.300 0.108 0.000 1.128 6 R HN 0.613 nan 8.270 nan 0.000 0.448 7 V N 5.809 125.930 119.914 0.346 0.000 2.459 7 V HA 0.328 4.448 4.120 0.001 0.000 0.295 7 V C -0.579 175.608 176.094 0.155 0.000 1.029 7 V CA -0.942 61.517 62.300 0.264 0.000 0.874 7 V CB 1.528 33.403 31.823 0.087 0.000 0.985 7 V HN 0.595 nan 8.190 nan 0.000 0.438 8 L N 4.539 125.714 121.223 -0.080 0.000 2.262 8 L HA 0.617 4.958 4.340 0.001 0.000 0.288 8 L C 0.132 176.922 176.870 -0.133 0.000 1.035 8 L CA 0.581 55.208 54.840 -0.355 0.000 0.820 8 L CB 1.377 42.869 42.059 -0.945 0.000 1.204 8 L HN 0.682 nan 8.230 nan 0.000 0.424 9 S N 6.231 121.899 115.700 -0.053 0.000 2.456 9 S HA 0.640 5.110 4.470 0.001 0.000 0.316 9 S C -0.468 174.145 174.600 0.022 0.000 1.089 9 S CA -0.595 57.608 58.200 0.005 0.000 1.101 9 S CB 0.327 63.542 63.200 0.025 0.000 0.995 9 S HN 0.540 nan 8.310 nan 0.000 0.468 10 I N 5.476 126.075 120.570 0.048 0.000 2.388 10 I HA 0.401 4.571 4.170 0.001 0.000 0.281 10 I C -0.018 176.180 176.117 0.136 0.000 1.046 10 I CA -0.244 61.112 61.300 0.094 0.000 1.187 10 I CB 0.764 38.816 38.000 0.086 0.000 1.351 10 I HN 0.600 nan 8.210 nan 0.000 0.472 11 Q N 2.799 122.663 119.800 0.107 0.000 2.707 11 Q HA 0.408 4.748 4.340 0.001 0.000 0.307 11 Q C -0.542 175.483 176.000 0.042 0.000 0.934 11 Q CA -1.014 54.841 55.803 0.086 0.000 0.753 11 Q CB 2.169 30.959 28.738 0.087 0.000 1.478 11 Q HN 0.611 nan 8.270 nan 0.000 0.458 12 S N -0.319 115.382 115.700 0.001 0.000 2.579 12 S HA 0.199 4.669 4.470 0.001 0.000 0.275 12 S C -0.636 173.951 174.600 -0.021 0.000 1.345 12 S CA -0.171 57.983 58.200 -0.077 0.000 1.031 12 S CB 0.505 63.615 63.200 -0.151 0.000 0.892 12 S HN 0.638 nan 8.310 nan 0.000 0.529 13 H N 0.433 119.411 119.070 -0.152 0.000 2.529 13 H HA 0.621 5.178 4.556 0.001 0.000 0.348 13 H C -0.715 174.545 175.328 -0.114 0.000 1.079 13 H CA -0.624 55.364 56.048 -0.099 0.000 1.198 13 H CB 1.480 31.202 29.762 -0.067 0.000 1.521 13 H HN 0.758 nan 8.280 nan 0.000 0.514 14 V N 3.253 122.719 119.914 -0.747 0.000 2.680 14 V HA 0.352 4.472 4.120 0.001 0.000 0.309 14 V C 0.578 176.282 176.094 -0.651 0.000 1.052 14 V CA -0.792 61.219 62.300 -0.481 0.000 0.908 14 V CB 1.102 32.773 31.823 -0.253 0.000 1.001 14 V HN 0.683 nan 8.190 nan 0.000 0.431 15 V N 2.182 121.912 119.914 -0.308 0.000 2.295 15 V HA -0.036 4.084 4.120 0.001 0.000 0.246 15 V C 1.418 177.389 176.094 -0.205 0.000 1.049 15 V CA 2.258 64.460 62.300 -0.164 0.000 1.024 15 V CB -0.502 31.294 31.823 -0.044 0.000 0.648 15 V HN 1.015 nan 8.190 nan 0.000 0.447 16 R N -0.688 119.673 120.500 -0.231 0.000 2.637 16 R HA 0.550 4.890 4.340 0.001 0.000 0.291 16 R C 0.071 176.193 176.300 -0.296 0.000 0.963 16 R CA 0.553 56.511 56.100 -0.237 0.000 0.901 16 R CB 1.629 31.820 30.300 -0.182 0.000 1.160 16 R HN 0.460 nan 8.270 nan 0.000 0.457 17 G N 1.784 110.356 108.800 -0.380 0.000 2.660 17 G HA2 -0.233 3.728 3.960 0.001 0.000 0.247 17 G HA3 -0.233 3.728 3.960 0.001 0.000 0.247 17 G C -1.756 172.708 174.900 -0.726 0.000 1.328 17 G CA -0.411 44.479 45.100 -0.350 0.000 0.884 17 G HN 0.537 nan 8.290 nan 0.000 0.531 18 Y N -1.372 118.984 120.300 0.094 0.000 2.322 18 Y HA 0.670 5.221 4.550 0.001 0.000 0.324 18 Y C 0.310 176.248 175.900 0.063 0.000 1.027 18 Y CA -0.470 57.666 58.100 0.060 0.000 1.179 18 Y CB 2.097 40.589 38.460 0.053 0.000 1.136 18 Y HN 0.941 nan 8.280 nan 0.000 0.449 19 V N 2.069 122.055 119.914 0.121 0.000 3.225 19 V HA 0.806 4.926 4.120 0.001 0.000 0.293 19 V C 0.285 176.401 176.094 0.037 0.000 1.405 19 V CA 0.140 62.477 62.300 0.062 0.000 1.038 19 V CB 1.629 33.459 31.823 0.011 0.000 1.123 19 V HN 1.071 nan 8.190 nan 0.000 0.447 20 G N 4.322 113.143 108.800 0.035 0.000 2.596 20 G HA2 -0.397 3.564 3.960 0.001 0.000 0.295 20 G HA3 -0.397 3.564 3.960 0.001 0.000 0.295 20 G C 0.832 175.777 174.900 0.074 0.000 1.240 20 G CA 1.221 46.349 45.100 0.046 0.000 0.985 20 G HN 1.159 nan 8.290 nan 0.000 0.555 21 N N 0.264 119.012 118.700 0.080 0.000 2.272 21 N HA -0.093 4.647 4.740 0.001 0.000 0.185 21 N C 2.403 177.998 175.510 0.141 0.000 1.014 21 N CA 0.933 54.048 53.050 0.108 0.000 0.870 21 N CB -0.100 38.462 38.487 0.124 0.000 0.975 21 N HN 0.327 nan 8.380 nan 0.000 0.433 22 R N 0.386 120.963 120.500 0.128 0.000 2.115 22 R HA 0.046 4.386 4.340 0.001 0.000 0.226 22 R C 1.938 178.422 176.300 0.307 0.000 1.100 22 R CA 0.785 56.986 56.100 0.169 0.000 0.980 22 R CB -0.343 29.951 30.300 -0.010 0.000 0.875 22 R HN 0.211 nan 8.270 nan 0.000 0.445 23 A N 0.502 123.463 122.820 0.235 0.000 2.016 23 A HA 0.127 4.447 4.320 0.001 0.000 0.217 23 A C 2.122 179.792 177.584 0.144 0.000 1.162 23 A CA 1.295 53.462 52.037 0.216 0.000 0.662 23 A CB -0.089 19.005 19.000 0.157 0.000 0.812 23 A HN 0.303 nan 8.150 nan 0.000 0.450 24 A N -1.350 121.541 122.820 0.119 0.000 1.956 24 A HA 0.135 4.455 4.320 0.001 0.000 0.212 24 A C 2.193 179.811 177.584 0.056 0.000 1.188 24 A CA 1.670 53.744 52.037 0.062 0.000 0.675 24 A CB -0.764 18.260 19.000 0.041 0.000 0.845 24 A HN 0.342 nan 8.150 nan 0.000 0.455 25 T N -0.264 114.358 114.554 0.113 0.000 2.643 25 T HA -0.123 4.228 4.350 0.001 0.000 0.264 25 T C 1.655 176.434 174.700 0.132 0.000 1.045 25 T CA 1.667 63.836 62.100 0.114 0.000 1.155 25 T CB -0.489 68.468 68.868 0.149 0.000 0.863 25 T HN 0.407 nan 8.240 nan 0.000 0.420 26 F N 3.281 123.267 119.950 0.059 0.000 2.091 26 F HA -0.082 4.445 4.527 0.001 0.000 0.299 26 F C -1.051 174.755 175.800 0.009 0.000 1.103 26 F CA 1.039 59.066 58.000 0.045 0.000 1.228 26 F CB -1.385 37.651 39.000 0.060 0.000 0.984 26 F HN 0.170 nan 8.300 nan 0.000 0.477 27 P HA -0.183 nan 4.420 nan 0.000 0.215 27 P C 2.147 179.304 177.300 -0.238 0.000 1.157 27 P CA 1.831 64.810 63.100 -0.202 0.000 0.868 27 P CB -0.139 31.521 31.700 -0.068 0.000 0.788 28 L N -1.070 120.043 121.223 -0.184 0.000 2.083 28 L HA -0.203 4.138 4.340 0.001 0.000 0.209 28 L C 2.606 179.446 176.870 -0.050 0.000 1.083 28 L CA 1.539 56.266 54.840 -0.189 0.000 0.752 28 L CB -0.845 41.082 42.059 -0.220 0.000 0.899 28 L HN 0.030 nan 8.230 nan 0.000 0.433 29 Q N -0.487 119.257 119.800 -0.094 0.000 2.079 29 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 29 Q C 2.303 178.211 176.000 -0.154 0.000 0.974 29 Q CA 1.821 57.578 55.803 -0.075 0.000 0.840 29 Q CB -0.178 28.532 28.738 -0.046 0.000 0.898 29 Q HN 0.576 nan 8.270 nan 0.000 0.430 30 V N -1.757 117.960 119.914 -0.329 0.000 2.759 30 V HA -0.123 3.997 4.120 0.001 0.000 0.256 30 V C 1.764 177.754 176.094 -0.172 0.000 1.080 30 V CA 1.267 63.380 62.300 -0.310 0.000 1.101 30 V CB -0.580 30.932 31.823 -0.519 0.000 0.698 30 V HN 0.249 nan 8.190 nan 0.000 0.477 31 L N 1.306 122.448 121.223 -0.136 0.000 2.599 31 L HA 0.417 4.758 4.340 0.001 0.000 0.230 31 L C 1.836 178.677 176.870 -0.048 0.000 1.141 31 L CA 0.822 55.612 54.840 -0.083 0.000 0.877 31 L CB -0.403 41.585 42.059 -0.118 0.000 1.009 31 L HN 0.653 nan 8.230 nan 0.000 0.447 32 G N -0.781 107.981 108.800 -0.063 0.000 2.131 32 G HA2 -0.267 3.693 3.960 0.001 0.000 0.223 32 G HA3 -0.267 3.693 3.960 0.001 0.000 0.223 32 G C -0.041 174.702 174.900 -0.262 0.000 0.990 32 G CA -0.569 44.431 45.100 -0.165 0.000 0.671 32 G HN 0.127 nan 8.290 nan 0.000 0.521 33 F N 0.465 120.320 119.950 -0.159 0.000 2.397 33 F HA 0.650 5.177 4.527 0.001 0.000 0.331 33 F C 0.642 176.392 175.800 -0.083 0.000 1.090 33 F CA -1.286 56.627 58.000 -0.144 0.000 1.065 33 F CB 1.521 40.401 39.000 -0.199 0.000 1.184 33 F HN 0.010 nan 8.300 nan 0.000 0.499 34 E N 1.965 122.230 120.200 0.109 0.000 2.129 34 E HA 0.377 4.728 4.350 0.001 0.000 0.283 34 E C -1.366 175.318 176.600 0.139 0.000 1.080 34 E CA -0.137 56.317 56.400 0.089 0.000 0.867 34 E CB 0.526 30.260 29.700 0.056 0.000 1.056 34 E HN 0.344 nan 8.360 nan 0.000 0.404 35 V N 5.108 125.091 119.914 0.114 0.000 2.370 35 V HA 0.283 4.403 4.120 0.001 0.000 0.283 35 V C -0.511 175.653 176.094 0.117 0.000 1.023 35 V CA -0.893 61.473 62.300 0.111 0.000 0.857 35 V CB 1.593 33.459 31.823 0.072 0.000 0.985 35 V HN 0.608 nan 8.190 nan 0.000 0.443 36 D N 4.038 124.527 120.400 0.149 0.000 2.280 36 D HA 0.661 5.302 4.640 0.001 0.000 0.236 36 D C -0.037 176.307 176.300 0.074 0.000 1.082 36 D CA 0.146 54.233 54.000 0.145 0.000 0.834 36 D CB 1.884 42.850 40.800 0.277 0.000 1.100 36 D HN 0.740 nan 8.370 nan 0.000 0.486 37 A N 2.474 125.331 122.820 0.061 0.000 2.291 37 A HA 0.534 4.855 4.320 0.001 0.000 0.311 37 A C -0.570 177.037 177.584 0.037 0.000 1.224 37 A CA -0.674 51.390 52.037 0.045 0.000 0.821 37 A CB 0.876 19.908 19.000 0.053 0.000 1.172 37 A HN 0.368 nan 8.150 nan 0.000 0.494 38 V N 4.099 124.037 119.914 0.039 0.000 2.383 38 V HA 0.201 4.321 4.120 0.001 0.000 0.275 38 V C -0.343 175.793 176.094 0.071 0.000 1.036 38 V CA -0.834 61.498 62.300 0.054 0.000 0.889 38 V CB 1.144 33.002 31.823 0.059 0.000 0.985 38 V HN 0.830 nan 8.190 nan 0.000 0.459 39 N N 3.168 121.898 118.700 0.051 0.000 2.420 39 N HA 0.114 4.855 4.740 0.001 0.000 0.249 39 N C 1.252 176.791 175.510 0.048 0.000 1.033 39 N CA 0.045 53.122 53.050 0.045 0.000 0.944 39 N CB 1.776 40.264 38.487 0.002 0.000 1.113 39 N HN 0.785 nan 8.380 nan 0.000 0.502 40 S N 0.708 116.424 115.700 0.026 0.000 2.453 40 S HA -0.001 4.469 4.470 0.001 0.000 0.231 40 S C 0.949 175.438 174.600 -0.184 0.000 1.005 40 S CA 0.439 58.596 58.200 -0.071 0.000 0.949 40 S CB -0.207 62.831 63.200 -0.269 0.000 0.774 40 S HN 0.400 nan 8.310 nan 0.000 0.510 41 V N -2.337 117.458 119.914 -0.198 0.000 3.232 41 V HA 0.683 4.803 4.120 0.001 0.000 0.303 41 V C -1.603 174.343 176.094 -0.247 0.000 1.311 41 V CA -1.139 60.975 62.300 -0.310 0.000 1.061 41 V CB 1.824 33.203 31.823 -0.741 0.000 1.085 41 V HN 0.234 nan 8.190 nan 0.000 0.447 42 Q N 0.944 120.625 119.800 -0.200 0.000 2.350 42 Q HA 0.622 4.963 4.340 0.001 0.000 0.255 42 Q C -2.177 173.960 176.000 0.227 0.000 0.951 42 Q CA -0.391 55.426 55.803 0.025 0.000 0.751 42 Q CB 1.544 30.368 28.738 0.143 0.000 1.296 42 Q HN 0.790 nan 8.270 nan 0.000 0.453 43 F N 0.572 120.536 119.950 0.023 0.000 2.575 43 F HA 0.299 4.826 4.527 0.001 0.000 0.330 43 F C 1.675 177.448 175.800 -0.045 0.000 1.056 43 F CA -0.887 57.119 58.000 0.010 0.000 0.964 43 F CB 2.012 41.004 39.000 -0.014 0.000 1.258 43 F HN 0.726 nan 8.300 nan 0.000 0.484 44 S N 0.500 116.303 115.700 0.170 0.000 2.402 44 S HA -0.081 4.389 4.470 0.001 0.000 0.229 44 S C -0.042 174.483 174.600 -0.125 0.000 1.021 44 S CA 1.223 59.425 58.200 0.004 0.000 0.974 44 S CB -0.720 62.466 63.200 -0.024 0.000 0.800 44 S HN 0.820 nan 8.310 nan 0.000 0.484 45 N N -0.675 117.949 118.700 -0.128 0.000 3.261 45 N HA 0.354 5.094 4.740 0.001 0.000 0.248 45 N C -1.026 174.388 175.510 -0.160 0.000 1.498 45 N CA -0.853 51.991 53.050 -0.343 0.000 0.884 45 N CB 0.185 38.112 38.487 -0.934 0.000 1.428 45 N HN 0.365 nan 8.380 nan 0.000 0.517 46 H N -2.624 116.402 119.070 -0.072 0.000 2.603 46 H HA 0.332 4.888 4.556 0.001 0.000 0.370 46 H C 1.043 176.352 175.328 -0.032 0.000 1.225 46 H CA 0.181 56.213 56.048 -0.027 0.000 1.410 46 H CB 0.220 29.991 29.762 0.014 0.000 1.495 46 H HN 0.767 nan 8.280 nan 0.000 0.602 47 T N -2.313 112.217 114.554 -0.040 0.000 3.228 47 T HA 0.019 4.369 4.350 0.001 0.000 0.261 47 T C 1.764 176.519 174.700 0.091 0.000 1.171 47 T CA 0.384 62.248 62.100 -0.393 0.000 1.056 47 T CB -0.866 67.519 68.868 -0.804 0.000 0.938 47 T HN 0.780 nan 8.240 nan 0.000 0.539 48 G N -0.643 108.481 108.800 0.539 0.000 2.623 48 G HA2 0.195 4.155 3.960 0.001 0.000 0.214 48 G HA3 0.195 4.155 3.960 0.001 0.000 0.214 48 G C 0.121 175.172 174.900 0.251 0.000 1.138 48 G CA -0.406 44.917 45.100 0.372 0.000 0.794 48 G HN 0.576 nan 8.290 nan 0.000 0.535 49 Y N 0.839 121.201 120.300 0.104 0.000 2.295 49 Y HA 0.199 4.750 4.550 0.001 0.000 0.331 49 Y C 2.207 178.175 175.900 0.113 0.000 1.311 49 Y CA -0.062 58.073 58.100 0.060 0.000 1.430 49 Y CB 1.185 39.652 38.460 0.012 0.000 1.339 49 Y HN 0.103 nan 8.280 nan 0.000 0.552 50 S N -1.066 114.724 115.700 0.150 0.000 2.428 50 S HA -0.040 4.430 4.470 0.001 0.000 0.230 50 S C 0.091 174.461 174.600 -0.384 0.000 1.014 50 S CA 0.772 58.893 58.200 -0.131 0.000 0.957 50 S CB -0.286 62.753 63.200 -0.268 0.000 0.784 50 S HN 0.561 nan 8.310 nan 0.000 0.499 51 H N -0.463 118.684 119.070 0.129 0.000 2.834 51 H HA 0.585 5.141 4.556 0.001 0.000 0.369 51 H C -1.140 174.257 175.328 0.116 0.000 1.174 51 H CA -0.753 55.268 56.048 -0.045 0.000 1.165 51 H CB 1.673 31.387 29.762 -0.080 0.000 1.820 51 H HN 0.547 nan 8.280 nan 0.000 0.558 52 W N 0.428 121.738 121.300 0.017 0.000 3.700 52 W HA 0.582 5.243 4.660 0.000 0.000 0.279 52 W C -2.266 174.138 176.519 -0.191 0.000 1.270 52 W CA -0.882 56.391 57.345 -0.121 0.000 1.216 52 W CB 0.726 30.091 29.460 -0.157 0.000 1.292 52 W HN 0.352 nan 8.180 nan 0.000 0.557 53 K N 2.390 122.799 120.400 0.016 0.000 2.477 53 K HA 0.865 5.185 4.320 0.001 0.000 0.255 53 K C -0.281 176.300 176.600 -0.031 0.000 0.952 53 K CA -0.856 55.384 56.287 -0.078 0.000 0.826 53 K CB 2.686 35.145 32.500 -0.068 0.000 1.331 53 K HN 1.085 nan 8.250 nan 0.000 0.437 54 G N 0.899 109.687 108.800 -0.020 0.000 2.315 54 G HA2 0.243 4.203 3.960 0.001 0.000 0.294 54 G HA3 0.243 4.203 3.960 0.001 0.000 0.294 54 G C -2.090 172.997 174.900 0.313 0.000 1.300 54 G CA -0.759 44.498 45.100 0.262 0.000 0.843 54 G HN 0.335 nan 8.290 nan 0.000 0.527 55 Q N -1.122 118.937 119.800 0.432 0.000 2.387 55 Q HA 0.738 5.079 4.340 0.001 0.000 0.273 55 Q C 0.032 176.214 176.000 0.303 0.000 1.089 55 Q CA -0.898 55.085 55.803 0.300 0.000 0.824 55 Q CB 2.658 31.497 28.738 0.168 0.000 1.367 55 Q HN 1.382 nan 8.270 nan 0.000 0.443 56 V N -1.153 118.887 119.914 0.209 0.000 2.919 56 V HA 0.735 4.855 4.120 0.001 0.000 0.316 56 V C -1.059 175.075 176.094 0.067 0.000 1.077 56 V CA -1.043 61.321 62.300 0.106 0.000 0.977 56 V CB 1.484 33.383 31.823 0.127 0.000 1.039 56 V HN 0.591 nan 8.190 nan 0.000 0.441 57 L N 3.599 124.838 121.223 0.026 0.000 2.322 57 L HA 0.585 4.925 4.340 0.001 0.000 0.279 57 L C 0.180 177.136 176.870 0.144 0.000 1.036 57 L CA 0.112 55.011 54.840 0.099 0.000 0.807 57 L CB 1.596 43.752 42.059 0.163 0.000 1.226 57 L HN 1.077 nan 8.230 nan 0.000 0.433 58 N N -0.677 118.128 118.700 0.175 0.000 2.491 58 N HA 0.265 5.005 4.740 0.001 0.000 0.279 58 N C 0.752 176.426 175.510 0.274 0.000 1.236 58 N CA -0.164 53.009 53.050 0.204 0.000 0.982 58 N CB 0.268 38.828 38.487 0.121 0.000 1.194 58 N HN 0.485 nan 8.380 nan 0.000 0.582 59 S N -1.558 114.268 115.700 0.209 0.000 2.419 59 S HA -0.156 4.314 4.470 0.001 0.000 0.233 59 S C 0.841 175.439 174.600 -0.003 0.000 1.016 59 S CA 0.928 59.160 58.200 0.054 0.000 0.974 59 S CB -0.479 62.720 63.200 -0.001 0.000 0.786 59 S HN 0.551 nan 8.310 nan 0.000 0.492 60 D N 1.951 122.372 120.400 0.036 0.000 2.117 60 D HA -0.071 4.569 4.640 0.001 0.000 0.198 60 D C 2.023 178.341 176.300 0.030 0.000 0.982 60 D CA 1.306 55.320 54.000 0.023 0.000 0.828 60 D CB -0.329 40.490 40.800 0.031 0.000 0.967 60 D HN 0.649 nan 8.370 nan 0.000 0.464 61 E N 0.218 120.454 120.200 0.059 0.000 2.150 61 E HA -0.140 4.211 4.350 0.001 0.000 0.193 61 E C 2.111 178.746 176.600 0.058 0.000 0.985 61 E CA 0.222 56.661 56.400 0.065 0.000 0.814 61 E CB -0.031 29.724 29.700 0.091 0.000 0.752 61 E HN 0.120 nan 8.360 nan 0.000 0.466 62 L N 1.305 122.552 121.223 0.040 0.000 2.027 62 L HA -0.212 4.128 4.340 0.001 0.000 0.206 62 L C 2.392 179.244 176.870 -0.030 0.000 1.074 62 L CA 1.877 56.693 54.840 -0.040 0.000 0.745 62 L CB -0.489 41.370 42.059 -0.333 0.000 0.898 62 L HN 0.040 nan 8.230 nan 0.000 0.433 63 Q N -0.518 119.261 119.800 -0.034 0.000 2.135 63 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 63 Q C 2.057 178.094 176.000 0.061 0.000 0.981 63 Q CA 2.126 57.943 55.803 0.024 0.000 0.856 63 Q CB -0.089 28.651 28.738 0.003 0.000 0.902 63 Q HN 0.695 nan 8.270 nan 0.000 0.425 64 E N 0.152 120.373 120.200 0.035 0.000 2.051 64 E HA -0.199 4.152 4.350 0.001 0.000 0.192 64 E C 2.104 178.718 176.600 0.023 0.000 0.991 64 E CA 1.318 57.732 56.400 0.023 0.000 0.799 64 E CB -0.101 29.611 29.700 0.021 0.000 0.748 64 E HN 0.380 nan 8.360 nan 0.000 0.449 65 L N -0.041 121.207 121.223 0.042 0.000 2.046 65 L HA -0.219 4.122 4.340 0.001 0.000 0.208 65 L C 2.570 179.473 176.870 0.056 0.000 1.077 65 L CA 1.267 56.134 54.840 0.045 0.000 0.747 65 L CB -0.478 41.615 42.059 0.058 0.000 0.896 65 L HN 0.226 nan 8.230 nan 0.000 0.432 66 Y N 1.095 121.377 120.300 -0.030 0.000 2.200 66 Y HA -0.261 4.289 4.550 0.000 0.000 0.290 66 Y C 2.202 178.090 175.900 -0.020 0.000 1.137 66 Y CA 1.589 59.673 58.100 -0.027 0.000 1.163 66 Y CB -0.295 38.129 38.460 -0.059 0.000 0.988 66 Y HN 0.199 nan 8.280 nan 0.000 0.518 67 D N -0.298 120.013 120.400 -0.149 0.000 2.182 67 D HA -0.138 4.503 4.640 0.001 0.000 0.201 67 D C 2.370 178.544 176.300 -0.209 0.000 0.986 67 D CA 1.453 55.327 54.000 -0.210 0.000 0.847 67 D CB -0.799 39.956 40.800 -0.076 0.000 0.942 67 D HN 0.536 nan 8.370 nan 0.000 0.467 68 G N 0.416 109.135 108.800 -0.135 0.000 2.418 68 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 68 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 68 G C 1.721 176.536 174.900 -0.142 0.000 1.158 68 G CA 0.359 45.393 45.100 -0.110 0.000 0.771 68 G HN 0.273 nan 8.290 nan 0.000 0.545 69 L N -0.058 121.068 121.223 -0.161 0.000 2.056 69 L HA 0.021 4.362 4.340 0.001 0.000 0.207 69 L C 2.761 179.493 176.870 -0.229 0.000 1.078 69 L CA 1.427 56.184 54.840 -0.138 0.000 0.749 69 L CB -0.343 41.689 42.059 -0.044 0.000 0.901 69 L HN 0.190 nan 8.230 nan 0.000 0.433 70 K N 0.791 120.961 120.400 -0.384 0.000 2.026 70 K HA -0.161 4.159 4.320 0.001 0.000 0.208 70 K C 2.158 178.557 176.600 -0.335 0.000 1.048 70 K CA 1.272 57.343 56.287 -0.360 0.000 0.929 70 K CB -0.106 32.117 32.500 -0.462 0.000 0.713 70 K HN 0.181 nan 8.250 nan 0.000 0.439 71 L N 1.076 122.115 121.223 -0.308 0.000 2.127 71 L HA -0.179 4.161 4.340 0.001 0.000 0.211 71 L C 1.521 178.109 176.870 -0.469 0.000 1.089 71 L CA 0.887 55.527 54.840 -0.333 0.000 0.757 71 L CB -0.296 41.642 42.059 -0.201 0.000 0.899 71 L HN 0.255 nan 8.230 nan 0.000 0.434 72 N N -1.315 117.180 118.700 -0.341 0.000 2.322 72 N HA -0.033 4.707 4.740 0.001 0.000 0.194 72 N C -0.161 175.232 175.510 -0.196 0.000 1.126 72 N CA 0.163 53.064 53.050 -0.248 0.000 0.845 72 N CB 0.085 38.504 38.487 -0.114 0.000 0.976 72 N HN 0.300 nan 8.380 nan 0.000 0.475 73 H N -1.130 117.899 119.070 -0.067 0.000 2.791 73 H HA -0.090 4.466 4.556 0.000 0.000 0.302 73 H C 0.414 175.700 175.328 -0.071 0.000 1.198 73 H CA 0.833 56.842 56.048 -0.064 0.000 1.145 73 H CB -2.024 27.708 29.762 -0.050 0.000 1.385 73 H HN 0.157 nan 8.280 nan 0.000 0.409 74 V N -1.186 118.712 119.914 -0.028 0.000 2.854 74 V HA 0.191 4.311 4.120 0.001 0.000 0.366 74 V C 0.978 177.007 176.094 -0.109 0.000 1.322 74 V CA -0.051 62.210 62.300 -0.064 0.000 1.243 74 V CB 0.746 32.535 31.823 -0.058 0.000 1.337 74 V HN 0.401 nan 8.190 nan 0.000 0.585 75 N N 0.579 119.241 118.700 -0.062 0.000 2.920 75 N HA 0.252 4.992 4.740 0.001 0.000 0.310 75 N C -0.320 175.182 175.510 -0.013 0.000 1.384 75 N CA -0.204 52.869 53.050 0.038 0.000 1.083 75 N CB 0.729 39.258 38.487 0.070 0.000 1.389 75 N HN 0.635 nan 8.380 nan 0.000 0.521 76 Q N 0.965 120.595 119.800 -0.283 0.000 2.348 76 Q HA 0.438 4.778 4.340 0.001 0.000 0.265 76 Q C -1.403 174.312 176.000 -0.475 0.000 0.998 76 Q CA -0.256 55.415 55.803 -0.219 0.000 0.831 76 Q CB 1.262 29.909 28.738 -0.153 0.000 1.251 76 Q HN 0.343 nan 8.270 nan 0.000 0.456 77 Y N 0.026 120.354 120.300 0.047 0.000 2.536 77 Y HA 0.346 4.897 4.550 0.000 0.000 0.347 77 Y C 0.520 176.440 175.900 0.035 0.000 1.000 77 Y CA -0.783 57.350 58.100 0.056 0.000 1.051 77 Y CB 2.043 40.542 38.460 0.066 0.000 1.259 77 Y HN 0.562 nan 8.280 nan 0.000 0.468 78 D N 0.311 120.850 120.400 0.231 0.000 2.380 78 D HA 0.042 4.682 4.640 0.001 0.000 0.212 78 D C -0.774 175.463 176.300 -0.105 0.000 1.021 78 D CA 1.138 55.186 54.000 0.079 0.000 0.884 78 D CB 0.688 41.592 40.800 0.172 0.000 1.001 78 D HN 0.351 nan 8.370 nan 0.000 0.506 79 Y N -0.441 119.959 120.300 0.166 0.000 2.571 79 Y HA 0.407 4.957 4.550 0.001 0.000 0.341 79 Y C -0.461 175.482 175.900 0.072 0.000 1.076 79 Y CA -0.967 57.203 58.100 0.116 0.000 1.029 79 Y CB 2.211 40.714 38.460 0.071 0.000 1.308 79 Y HN -0.420 nan 8.280 nan 0.000 0.461 80 V N 3.348 123.398 119.914 0.227 0.000 2.656 80 V HA 0.571 4.691 4.120 0.001 0.000 0.307 80 V C -1.448 174.797 176.094 0.251 0.000 1.051 80 V CA -0.729 61.624 62.300 0.089 0.000 0.893 80 V CB 2.179 33.936 31.823 -0.110 0.000 0.999 80 V HN 0.530 nan 8.190 nan 0.000 0.426 81 L N 5.020 126.342 121.223 0.165 0.000 2.406 81 L HA 0.891 5.232 4.340 0.001 0.000 0.272 81 L C -0.134 176.849 176.870 0.188 0.000 0.980 81 L CA 0.310 55.264 54.840 0.190 0.000 0.831 81 L CB 2.140 44.248 42.059 0.082 0.000 1.253 81 L HN 0.899 nan 8.230 nan 0.000 0.406 82 T N 1.107 115.820 114.554 0.266 0.000 2.906 82 T HA 0.975 5.326 4.350 0.001 0.000 0.295 82 T C -0.149 174.663 174.700 0.187 0.000 1.075 82 T CA -0.075 62.166 62.100 0.234 0.000 1.005 82 T CB 1.883 70.937 68.868 0.310 0.000 1.136 82 T HN 0.808 nan 8.240 nan 0.000 0.498 83 G N -0.103 108.804 108.800 0.178 0.000 3.354 83 G HA2 0.423 4.383 3.960 0.001 0.000 0.174 83 G HA3 0.423 4.383 3.960 0.001 0.000 0.174 83 G C -1.191 173.826 174.900 0.195 0.000 1.140 83 G CA -0.880 44.319 45.100 0.165 0.000 0.897 83 G HN 0.813 nan 8.290 nan 0.000 0.685 84 Y N 1.993 122.332 120.300 0.065 0.000 2.810 84 Y HA 0.387 4.937 4.550 0.001 0.000 0.332 84 Y C -0.229 175.700 175.900 0.048 0.000 1.243 84 Y CA 0.939 59.070 58.100 0.052 0.000 1.537 84 Y CB 0.415 38.874 38.460 -0.001 0.000 1.265 84 Y HN 0.260 nan 8.280 nan 0.000 0.572 85 T N 7.910 122.191 114.554 -0.455 0.000 2.991 85 T HA 0.259 4.610 4.350 0.001 0.000 0.303 85 T C 0.475 174.881 174.700 -0.490 0.000 1.015 85 T CA -0.918 60.993 62.100 -0.315 0.000 1.007 85 T CB 1.602 70.438 68.868 -0.055 0.000 1.034 85 T HN 0.736 nan 8.240 nan 0.000 0.446 86 R N 1.514 121.808 120.500 -0.343 0.000 2.290 86 R HA 0.131 4.471 4.340 0.001 0.000 0.197 86 R C -0.262 175.997 176.300 -0.068 0.000 0.913 86 R CA 0.384 56.369 56.100 -0.191 0.000 1.040 86 R CB 0.321 30.624 30.300 0.006 0.000 0.992 86 R HN 0.750 nan 8.270 nan 0.000 0.500 87 D N -0.436 119.928 120.400 -0.059 0.000 2.649 87 D HA 0.043 4.683 4.640 0.001 0.000 0.249 87 D C 0.692 177.009 176.300 0.029 0.000 1.112 87 D CA -0.808 53.197 54.000 0.008 0.000 0.850 87 D CB 1.764 42.586 40.800 0.036 0.000 1.399 87 D HN -0.024 nan 8.370 nan 0.000 0.503 88 K N 1.862 122.267 120.400 0.008 0.000 2.147 88 K HA -0.183 4.138 4.320 0.001 0.000 0.205 88 K C 1.496 178.096 176.600 -0.000 0.000 1.049 88 K CA 1.394 57.670 56.287 -0.018 0.000 0.936 88 K CB -0.135 32.352 32.500 -0.023 0.000 0.722 88 K HN 0.264 nan 8.250 nan 0.000 0.446 89 S N -0.031 115.690 115.700 0.036 0.000 2.383 89 S HA -0.130 4.341 4.470 0.001 0.000 0.227 89 S C 1.618 176.243 174.600 0.042 0.000 1.026 89 S CA 0.652 58.871 58.200 0.031 0.000 0.981 89 S CB -0.438 62.791 63.200 0.047 0.000 0.818 89 S HN 0.509 nan 8.310 nan 0.000 0.472 90 F N 1.430 121.347 119.950 -0.054 0.000 2.113 90 F HA 0.007 4.535 4.527 0.001 0.000 0.297 90 F C 1.891 177.639 175.800 -0.087 0.000 1.103 90 F CA 1.301 59.267 58.000 -0.057 0.000 1.248 90 F CB -0.407 38.567 39.000 -0.043 0.000 0.999 90 F HN 0.268 nan 8.300 nan 0.000 0.475 91 L N 0.644 121.940 121.223 0.122 0.000 2.046 91 L HA -0.098 4.243 4.340 0.001 0.000 0.208 91 L C 2.453 179.251 176.870 -0.120 0.000 1.077 91 L CA 2.090 56.912 54.840 -0.030 0.000 0.747 91 L CB -1.362 40.600 42.059 -0.162 0.000 0.896 91 L HN 0.162 nan 8.230 nan 0.000 0.432 92 A N -1.147 121.608 122.820 -0.108 0.000 1.933 92 A HA -0.256 4.064 4.320 0.001 0.000 0.218 92 A C 2.300 179.795 177.584 -0.149 0.000 1.175 92 A CA 2.079 54.048 52.037 -0.114 0.000 0.628 92 A CB -0.669 18.282 19.000 -0.081 0.000 0.814 92 A HN 0.523 nan 8.150 nan 0.000 0.444 93 M N -0.132 119.353 119.600 -0.190 0.000 2.117 93 M HA -0.070 4.410 4.480 0.001 0.000 0.262 93 M C 1.879 177.988 176.300 -0.317 0.000 1.065 93 M CA 1.655 56.802 55.300 -0.254 0.000 1.114 93 M CB -0.686 31.718 32.600 -0.325 0.000 1.361 93 M HN 0.105 nan 8.290 nan 0.000 0.408 94 V N -0.814 118.896 119.914 -0.340 0.000 2.332 94 V HA -0.269 3.852 4.120 0.001 0.000 0.248 94 V C 2.378 178.292 176.094 -0.301 0.000 1.055 94 V CA 1.811 63.913 62.300 -0.329 0.000 1.038 94 V CB -0.853 30.842 31.823 -0.213 0.000 0.651 94 V HN 0.394 nan 8.190 nan 0.000 0.450 95 V N 0.116 119.900 119.914 -0.216 0.000 2.407 95 V HA -0.262 3.858 4.120 0.001 0.000 0.248 95 V C 2.254 178.236 176.094 -0.188 0.000 1.055 95 V CA 2.182 64.376 62.300 -0.177 0.000 1.049 95 V CB -0.700 31.063 31.823 -0.099 0.000 0.662 95 V HN 0.571 nan 8.190 nan 0.000 0.455 96 D N -0.071 120.215 120.400 -0.190 0.000 2.144 96 D HA -0.109 4.532 4.640 0.001 0.000 0.199 96 D C 2.061 178.218 176.300 -0.238 0.000 0.984 96 D CA 1.255 55.151 54.000 -0.172 0.000 0.834 96 D CB -0.156 40.553 40.800 -0.151 0.000 0.955 96 D HN 0.398 nan 8.370 nan 0.000 0.465 97 I N 0.266 120.616 120.570 -0.366 0.000 2.202 97 I HA -0.221 3.950 4.170 0.001 0.000 0.242 97 I C 2.404 178.293 176.117 -0.379 0.000 1.091 97 I CA 0.566 61.537 61.300 -0.547 0.000 1.368 97 I CB -0.183 37.364 38.000 -0.755 0.000 1.058 97 I HN -0.110 nan 8.210 nan 0.000 0.410 98 V N 0.594 120.293 119.914 -0.359 0.000 2.287 98 V HA -0.334 3.786 4.120 0.001 0.000 0.248 98 V C 2.456 178.445 176.094 -0.175 0.000 1.053 98 V CA 1.932 64.039 62.300 -0.322 0.000 1.027 98 V CB -0.760 30.764 31.823 -0.497 0.000 0.646 98 V HN 0.487 nan 8.190 nan 0.000 0.447 99 Q N -0.563 119.152 119.800 -0.141 0.000 2.084 99 Q HA -0.277 4.063 4.340 0.001 0.000 0.202 99 Q C 2.368 178.340 176.000 -0.047 0.000 0.978 99 Q CA 1.961 57.721 55.803 -0.072 0.000 0.844 99 Q CB -0.191 28.511 28.738 -0.060 0.000 0.898 99 Q HN 0.728 nan 8.270 nan 0.000 0.426 100 E N 0.658 120.824 120.200 -0.057 0.000 2.072 100 E HA -0.164 4.186 4.350 0.001 0.000 0.191 100 E C 1.950 178.572 176.600 0.036 0.000 0.985 100 E CA 0.581 56.983 56.400 0.003 0.000 0.801 100 E CB 0.052 29.771 29.700 0.033 0.000 0.750 100 E HN 0.305 nan 8.360 nan 0.000 0.452 101 L N 0.479 121.713 121.223 0.019 0.000 2.141 101 L HA -0.138 4.202 4.340 0.001 0.000 0.209 101 L C 2.479 179.373 176.870 0.039 0.000 1.094 101 L CA 1.038 55.918 54.840 0.067 0.000 0.763 101 L CB -0.243 41.858 42.059 0.069 0.000 0.908 101 L HN 0.034 nan 8.230 nan 0.000 0.437 102 K N -0.305 120.099 120.400 0.006 0.000 2.283 102 K HA -0.143 4.178 4.320 0.001 0.000 0.202 102 K C 2.088 178.697 176.600 0.014 0.000 1.048 102 K CA 0.850 57.142 56.287 0.009 0.000 0.948 102 K CB 0.035 32.536 32.500 0.002 0.000 0.742 102 K HN 0.445 nan 8.250 nan 0.000 0.458 103 Q N 0.216 120.027 119.800 0.017 0.000 2.083 103 Q HA -0.112 4.228 4.340 0.001 0.000 0.198 103 Q C 2.079 178.092 176.000 0.023 0.000 0.969 103 Q CA 0.889 56.703 55.803 0.018 0.000 0.838 103 Q CB 0.124 28.874 28.738 0.020 0.000 0.900 103 Q HN 0.273 nan 8.270 nan 0.000 0.436 104 Q N 0.360 120.181 119.800 0.035 0.000 2.167 104 Q HA -0.069 4.272 4.340 0.001 0.000 0.202 104 Q C 0.421 176.436 176.000 0.026 0.000 0.970 104 Q CA 0.846 56.670 55.803 0.036 0.000 0.855 104 Q CB 0.020 28.793 28.738 0.057 0.000 0.911 104 Q HN 0.128 nan 8.270 nan 0.000 0.438 105 N N -0.709 118.007 118.700 0.026 0.000 2.594 105 N HA 0.169 4.909 4.740 0.001 0.000 0.280 105 N C -2.510 173.006 175.510 0.010 0.000 1.156 105 N CA -1.668 51.392 53.050 0.016 0.000 0.831 105 N CB 1.647 40.146 38.487 0.020 0.000 1.379 105 N HN -0.288 nan 8.380 nan 0.000 0.536 106 P HA 0.040 nan 4.420 nan 0.000 0.225 106 P C 0.568 177.868 177.300 -0.001 0.000 1.148 106 P CA 0.878 63.981 63.100 0.005 0.000 0.779 106 P CB 0.309 32.013 31.700 0.006 0.000 0.780 107 R N -1.156 119.340 120.500 -0.008 0.000 2.310 107 R HA 0.168 4.508 4.340 0.001 0.000 0.202 107 R C 0.777 177.039 176.300 -0.063 0.000 0.933 107 R CA -0.344 55.743 56.100 -0.022 0.000 1.054 107 R CB -0.472 29.819 30.300 -0.014 0.000 0.985 107 R HN 0.235 nan 8.270 nan 0.000 0.489 108 L N 1.721 122.912 121.223 -0.053 0.000 2.499 108 L HA 0.040 4.381 4.340 0.001 0.000 0.273 108 L C -0.544 176.264 176.870 -0.103 0.000 1.195 108 L CA 0.095 54.882 54.840 -0.088 0.000 0.882 108 L CB 0.721 42.770 42.059 -0.016 0.000 1.133 108 L HN -0.193 nan 8.230 nan 0.000 0.483 109 V N 6.394 126.163 119.914 -0.241 0.000 2.370 109 V HA 0.198 4.319 4.120 0.001 0.000 0.283 109 V C -0.578 175.578 176.094 0.104 0.000 1.023 109 V CA -0.395 61.832 62.300 -0.122 0.000 0.857 109 V CB 1.236 32.893 31.823 -0.277 0.000 0.985 109 V HN 0.622 nan 8.190 nan 0.000 0.443 110 Y N 5.006 125.321 120.300 0.024 0.000 2.385 110 Y HA 0.603 5.154 4.550 0.001 0.000 0.341 110 Y C -0.385 175.570 175.900 0.091 0.000 0.965 110 Y CA -0.887 57.247 58.100 0.057 0.000 1.180 110 Y CB 1.456 39.934 38.460 0.030 0.000 1.139 110 Y HN 0.425 nan 8.280 nan 0.000 0.502 111 V N 7.055 127.079 119.914 0.183 0.000 2.370 111 V HA 0.213 4.333 4.120 0.001 0.000 0.279 111 V C -0.390 175.602 176.094 -0.171 0.000 1.029 111 V CA -0.624 61.672 62.300 -0.007 0.000 0.870 111 V CB 0.925 32.810 31.823 0.102 0.000 0.984 111 V HN 0.903 nan 8.190 nan 0.000 0.451 112 C N 4.733 123.844 119.300 -0.316 0.000 2.396 112 C HA 0.620 5.081 4.460 0.001 0.000 0.321 112 C C -0.681 174.249 174.990 -0.100 0.000 1.233 112 C CA -0.592 58.270 59.018 -0.260 0.000 1.440 112 C CB 0.957 28.374 27.740 -0.539 0.000 2.110 112 C HN 0.927 nan 8.230 nan 0.000 0.473 113 D N 6.947 127.338 120.400 -0.014 0.000 2.443 113 D HA 0.382 5.022 4.640 0.001 0.000 0.221 113 D C -2.132 174.133 176.300 -0.057 0.000 1.097 113 D CA -1.866 52.122 54.000 -0.019 0.000 0.865 113 D CB 1.496 42.318 40.800 0.036 0.000 1.034 113 D HN 0.499 nan 8.370 nan 0.000 0.511 114 P HA 0.064 nan 4.420 nan 0.000 0.238 114 P C -0.290 176.724 177.300 -0.477 0.000 1.794 114 P CA -0.376 62.372 63.100 -0.586 0.000 1.088 114 P CB 0.162 31.414 31.700 -0.747 0.000 1.923 115 V N 4.652 124.448 119.914 -0.196 0.000 2.521 115 V HA 0.158 4.278 4.120 0.001 0.000 0.286 115 V C 0.889 176.954 176.094 -0.049 0.000 1.034 115 V CA 0.764 63.037 62.300 -0.044 0.000 1.045 115 V CB -0.176 31.745 31.823 0.163 0.000 0.974 115 V HN 0.451 nan 8.190 nan 0.000 0.480 116 M N 3.065 122.667 119.600 0.004 0.000 2.618 116 M HA 0.754 5.234 4.480 0.001 0.000 0.281 116 M C 0.599 177.001 176.300 0.171 0.000 1.267 116 M CA 0.173 55.519 55.300 0.077 0.000 0.845 116 M CB 2.528 35.134 32.600 0.011 0.000 1.732 116 M HN 0.856 nan 8.290 nan 0.000 0.461 117 G N 1.659 110.556 108.800 0.161 0.000 2.578 117 G HA2 -0.200 3.761 3.960 0.001 0.000 0.232 117 G HA3 -0.200 3.761 3.960 0.001 0.000 0.232 117 G C -0.908 173.550 174.900 -0.736 0.000 1.176 117 G CA 0.263 45.289 45.100 -0.124 0.000 0.968 117 G HN 0.971 nan 8.290 nan 0.000 0.583 118 D N 0.136 120.162 120.400 -0.623 0.000 2.804 118 D HA 0.479 5.119 4.640 0.001 0.000 0.308 118 D C 0.392 176.548 176.300 -0.240 0.000 1.371 118 D CA -0.132 53.552 54.000 -0.527 0.000 0.823 118 D CB 0.585 41.075 40.800 -0.517 0.000 1.126 118 D HN 0.547 nan 8.370 nan 0.000 0.467 119 Q N 1.358 121.073 119.800 -0.142 0.000 2.313 119 Q HA 0.168 4.508 4.340 0.001 0.000 0.266 119 Q C 0.091 175.973 176.000 -0.196 0.000 0.989 119 Q CA -0.065 55.664 55.803 -0.123 0.000 0.890 119 Q CB 0.708 29.419 28.738 -0.046 0.000 1.200 119 Q HN 0.140 nan 8.270 nan 0.000 0.396 120 R N 3.259 123.633 120.500 -0.209 0.000 2.640 120 R HA 0.090 4.430 4.340 0.001 0.000 0.270 120 R C -0.194 175.880 176.300 -0.376 0.000 1.024 120 R CA 0.728 56.670 56.100 -0.263 0.000 1.085 120 R CB 0.025 30.177 30.300 -0.247 0.000 0.963 120 R HN 0.965 nan 8.270 nan 0.000 0.426 121 N N -1.189 117.240 118.700 -0.451 0.000 3.316 121 N HA 0.311 5.051 4.740 0.001 0.000 0.300 121 N C -0.034 175.275 175.510 -0.335 0.000 1.567 121 N CA -0.835 51.874 53.050 -0.568 0.000 0.821 121 N CB 0.811 38.514 38.487 -1.307 0.000 1.748 121 N HN 0.322 nan 8.380 nan 0.000 0.603 122 G N -1.690 106.934 108.800 -0.294 0.000 3.453 122 G HA2 0.146 4.107 3.960 0.001 0.000 0.263 122 G HA3 0.146 4.107 3.960 0.001 0.000 0.263 122 G C -0.254 174.512 174.900 -0.224 0.000 1.060 122 G CA -0.256 44.754 45.100 -0.150 0.000 0.793 122 G HN 0.557 nan 8.290 nan 0.000 0.532 123 E N 0.565 120.677 120.200 -0.147 0.000 2.496 123 E HA 0.218 4.568 4.350 0.001 0.000 0.200 123 E C 1.492 178.436 176.600 0.572 0.000 1.016 123 E CA -0.084 56.348 56.400 0.053 0.000 0.962 123 E CB 0.531 30.349 29.700 0.198 0.000 1.071 123 E HN 0.303 nan 8.360 nan 0.000 0.457 124 G N 1.875 110.917 108.800 0.404 0.000 2.309 124 G HA2 -0.353 3.607 3.960 0.001 0.000 0.286 124 G HA3 -0.353 3.607 3.960 0.001 0.000 0.286 124 G C 0.376 175.256 174.900 -0.033 0.000 1.002 124 G CA 0.600 45.512 45.100 -0.313 0.000 0.786 124 G HN 0.450 nan 8.290 nan 0.000 0.511 125 A N -0.570 122.260 122.820 0.018 0.000 2.295 125 A HA 0.808 5.129 4.320 0.001 0.000 0.318 125 A C 1.164 178.799 177.584 0.084 0.000 1.134 125 A CA 0.243 52.372 52.037 0.153 0.000 0.827 125 A CB 0.800 19.990 19.000 0.317 0.000 1.136 125 A HN 1.106 nan 8.150 nan 0.000 0.493 126 M N 0.417 120.127 119.600 0.184 0.000 2.516 126 M HA 0.362 4.842 4.480 0.001 0.000 0.259 126 M C -0.785 175.656 176.300 0.235 0.000 1.146 126 M CA 1.014 56.424 55.300 0.183 0.000 1.122 126 M CB 0.367 33.102 32.600 0.226 0.000 1.341 126 M HN 0.655 nan 8.290 nan 0.000 0.478 127 Y N -0.318 120.059 120.300 0.128 0.000 2.604 127 Y HA 0.453 5.003 4.550 0.001 0.000 0.331 127 Y C -1.551 174.442 175.900 0.156 0.000 1.158 127 Y CA -1.361 56.817 58.100 0.130 0.000 1.056 127 Y CB 1.679 40.196 38.460 0.094 0.000 1.330 127 Y HN -0.200 nan 8.280 nan 0.000 0.457 128 V N 5.919 126.086 119.914 0.422 0.000 2.432 128 V HA 0.347 4.467 4.120 0.001 0.000 0.275 128 V C -2.181 174.120 176.094 0.346 0.000 1.043 128 V CA -1.770 60.698 62.300 0.280 0.000 0.925 128 V CB 0.935 32.847 31.823 0.148 0.000 0.985 128 V HN 0.564 nan 8.190 nan 0.000 0.466 129 P HA 0.091 nan 4.420 nan 0.000 0.266 129 P C 0.322 177.697 177.300 0.125 0.000 1.195 129 P CA -0.100 63.077 63.100 0.129 0.000 0.768 129 P CB 0.541 32.287 31.700 0.077 0.000 0.838 130 D N 1.756 122.211 120.400 0.092 0.000 2.219 130 D HA -0.158 4.482 4.640 0.001 0.000 0.205 130 D C 1.035 177.374 176.300 0.065 0.000 0.970 130 D CA 1.173 55.225 54.000 0.087 0.000 0.851 130 D CB -0.459 40.373 40.800 0.054 0.000 0.943 130 D HN 0.542 nan 8.370 nan 0.000 0.488 131 D N 0.486 120.914 120.400 0.048 0.000 2.403 131 D HA -0.130 4.510 4.640 0.001 0.000 0.227 131 D C 1.748 178.064 176.300 0.028 0.000 0.995 131 D CA 0.201 54.219 54.000 0.031 0.000 0.928 131 D CB -0.313 40.499 40.800 0.021 0.000 0.887 131 D HN 0.160 nan 8.370 nan 0.000 0.529 132 L N -0.444 120.811 121.223 0.052 0.000 2.249 132 L HA 0.128 4.468 4.340 0.001 0.000 0.207 132 L C 2.117 179.052 176.870 0.108 0.000 1.090 132 L CA 0.341 55.208 54.840 0.045 0.000 0.802 132 L CB -0.618 41.498 42.059 0.094 0.000 0.947 132 L HN 0.072 nan 8.230 nan 0.000 0.453 133 L N 0.776 122.078 121.223 0.133 0.000 2.013 133 L HA -0.152 4.188 4.340 0.001 0.000 0.212 133 L C -0.530 176.398 176.870 0.096 0.000 1.073 133 L CA 2.315 57.234 54.840 0.133 0.000 0.753 133 L CB -1.633 40.463 42.059 0.061 0.000 0.890 133 L HN 0.144 nan 8.230 nan 0.000 0.432 134 P HA -0.137 nan 4.420 nan 0.000 0.216 134 P C 2.024 179.334 177.300 0.017 0.000 1.150 134 P CA 1.509 64.625 63.100 0.028 0.000 0.837 134 P CB -0.015 31.693 31.700 0.014 0.000 0.786 135 V N -1.988 117.918 119.914 -0.013 0.000 2.358 135 V HA -0.248 3.872 4.120 0.001 0.000 0.246 135 V C 2.141 178.194 176.094 -0.068 0.000 1.047 135 V CA 1.684 63.940 62.300 -0.073 0.000 1.035 135 V CB -1.418 30.312 31.823 -0.155 0.000 0.658 135 V HN 0.094 nan 8.190 nan 0.000 0.452 136 Y N 0.340 120.639 120.300 -0.001 0.000 2.181 136 Y HA -0.185 4.366 4.550 0.001 0.000 0.288 136 Y C 2.834 178.728 175.900 -0.011 0.000 1.146 136 Y CA 1.602 59.700 58.100 -0.005 0.000 1.164 136 Y CB -0.110 38.337 38.460 -0.022 0.000 0.982 136 Y HN 0.085 nan 8.280 nan 0.000 0.515 137 R N 0.135 120.722 120.500 0.145 0.000 2.070 137 R HA -0.148 4.192 4.340 0.001 0.000 0.233 137 R C 1.885 178.215 176.300 0.050 0.000 1.137 137 R CA 1.855 57.998 56.100 0.071 0.000 0.945 137 R CB -0.247 30.077 30.300 0.040 0.000 0.845 137 R HN 0.479 nan 8.270 nan 0.000 0.430 138 E N -0.203 120.020 120.200 0.037 0.000 2.340 138 E HA -0.025 4.325 4.350 0.001 0.000 0.194 138 E C 1.396 178.009 176.600 0.021 0.000 0.996 138 E CA 0.596 57.010 56.400 0.024 0.000 0.869 138 E CB 0.379 30.086 29.700 0.012 0.000 0.835 138 E HN 0.301 nan 8.360 nan 0.000 0.493 139 K N 0.307 120.718 120.400 0.019 0.000 2.325 139 K HA 0.109 4.429 4.320 0.001 0.000 0.203 139 K C 2.126 178.753 176.600 0.045 0.000 1.128 139 K CA 0.233 56.527 56.287 0.012 0.000 0.931 139 K CB 0.583 33.069 32.500 -0.024 0.000 1.125 139 K HN -0.138 nan 8.250 nan 0.000 0.487 140 V N 1.337 121.290 119.914 0.065 0.000 2.256 140 V HA -0.177 3.944 4.120 0.001 0.000 0.240 140 V C 2.236 178.431 176.094 0.168 0.000 1.036 140 V CA 1.352 63.746 62.300 0.157 0.000 1.008 140 V CB -0.352 31.584 31.823 0.189 0.000 0.648 140 V HN -0.003 nan 8.190 nan 0.000 0.453 141 V N 0.627 120.623 119.914 0.137 0.000 2.324 141 V HA -0.192 3.928 4.120 0.001 0.000 0.250 141 V C 0.070 176.200 176.094 0.061 0.000 1.060 141 V CA 2.617 64.960 62.300 0.071 0.000 1.042 141 V CB -1.941 29.910 31.823 0.047 0.000 0.650 141 V HN 0.494 nan 8.190 nan 0.000 0.450 142 P HA -0.103 nan 4.420 nan 0.000 0.219 142 P C 1.507 178.853 177.300 0.076 0.000 1.146 142 P CA 1.610 64.745 63.100 0.059 0.000 0.808 142 P CB -0.091 31.637 31.700 0.047 0.000 0.779 143 V N -5.548 114.435 119.914 0.115 0.000 3.621 143 V HA 0.477 4.597 4.120 0.001 0.000 0.285 143 V C 0.828 177.069 176.094 0.245 0.000 1.346 143 V CA -0.161 62.231 62.300 0.155 0.000 1.104 143 V CB -1.053 30.857 31.823 0.145 0.000 0.913 143 V HN -0.085 nan 8.190 nan 0.000 0.432 144 A N 0.703 123.613 122.820 0.151 0.000 2.340 144 A HA 0.492 4.813 4.320 0.001 0.000 0.268 144 A C 0.735 178.324 177.584 0.008 0.000 1.100 144 A CA 0.107 52.126 52.037 -0.031 0.000 0.803 144 A CB 0.397 19.234 19.000 -0.271 0.000 1.043 144 A HN 0.390 nan 8.150 nan 0.000 0.488 145 D N 0.511 120.914 120.400 0.005 0.000 2.394 145 D HA 0.185 4.825 4.640 0.001 0.000 0.226 145 D C -0.039 176.285 176.300 0.040 0.000 0.990 145 D CA 1.120 55.148 54.000 0.047 0.000 0.902 145 D CB 0.407 41.253 40.800 0.076 0.000 1.038 145 D HN 0.516 nan 8.370 nan 0.000 0.499 146 I N 2.163 122.735 120.570 0.002 0.000 2.499 146 I HA 0.333 4.503 4.170 0.001 0.000 0.288 146 I C -0.598 175.489 176.117 -0.051 0.000 1.048 146 I CA -0.879 60.431 61.300 0.017 0.000 1.062 146 I CB 2.431 40.471 38.000 0.067 0.000 1.238 146 I HN -0.165 nan 8.210 nan 0.000 0.426 147 I N 2.251 122.797 120.570 -0.041 0.000 2.689 147 I HA 0.666 4.837 4.170 0.001 0.000 0.299 147 I C -0.041 176.056 176.117 -0.033 0.000 1.059 147 I CA -0.433 60.823 61.300 -0.074 0.000 1.055 147 I CB 2.470 40.407 38.000 -0.104 0.000 1.243 147 I HN 0.576 nan 8.210 nan 0.000 0.425 148 T N 1.539 116.073 114.554 -0.033 0.000 3.514 148 T HA 0.479 4.829 4.350 0.001 0.000 0.259 148 T C -2.438 172.211 174.700 -0.084 0.000 1.466 148 T CA -1.446 60.643 62.100 -0.018 0.000 1.562 148 T CB -0.033 68.882 68.868 0.079 0.000 0.924 148 T HN 0.542 nan 8.240 nan 0.000 0.678 149 P HA 0.281 nan 4.420 nan 0.000 0.276 149 P C -0.398 176.832 177.300 -0.116 0.000 1.252 149 P CA -0.402 62.623 63.100 -0.125 0.000 0.802 149 P CB 0.993 32.605 31.700 -0.146 0.000 1.035 150 N N -0.165 118.481 118.700 -0.090 0.000 2.418 150 N HA 0.055 4.796 4.740 0.001 0.000 0.283 150 N C 1.265 176.748 175.510 -0.044 0.000 1.267 150 N CA -0.461 52.546 53.050 -0.071 0.000 0.975 150 N CB -0.319 38.146 38.487 -0.037 0.000 1.167 150 N HN 0.458 nan 8.380 nan 0.000 0.581 151 Q N -1.271 118.517 119.800 -0.020 0.000 2.061 151 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 151 Q C 1.546 177.560 176.000 0.024 0.000 0.984 151 Q CA 1.453 57.249 55.803 -0.013 0.000 0.846 151 Q CB -0.279 28.455 28.738 -0.006 0.000 0.902 151 Q HN 0.639 nan 8.270 nan 0.000 0.421 152 F N 1.598 121.497 119.950 -0.085 0.000 2.091 152 F HA -0.217 4.310 4.527 0.001 0.000 0.299 152 F C 1.765 177.518 175.800 -0.079 0.000 1.103 152 F CA 2.195 60.150 58.000 -0.075 0.000 1.228 152 F CB -0.201 38.757 39.000 -0.070 0.000 0.984 152 F HN 0.156 nan 8.300 nan 0.000 0.477 153 E N -0.028 120.069 120.200 -0.172 0.000 2.150 153 E HA -0.135 4.215 4.350 0.001 0.000 0.193 153 E C 2.340 178.783 176.600 -0.262 0.000 0.985 153 E CA 0.966 57.185 56.400 -0.301 0.000 0.814 153 E CB -0.399 29.189 29.700 -0.187 0.000 0.752 153 E HN 0.497 nan 8.360 nan 0.000 0.466 154 A N 1.361 124.073 122.820 -0.181 0.000 1.898 154 A HA -0.226 4.094 4.320 0.001 0.000 0.216 154 A C 1.908 179.397 177.584 -0.159 0.000 1.181 154 A CA 1.366 53.312 52.037 -0.153 0.000 0.620 154 A CB -0.328 18.602 19.000 -0.117 0.000 0.819 154 A HN 0.153 nan 8.150 nan 0.000 0.442 155 E N -0.042 120.054 120.200 -0.173 0.000 2.077 155 E HA -0.138 4.213 4.350 0.001 0.000 0.193 155 E C 1.965 178.446 176.600 -0.199 0.000 0.989 155 E CA 1.134 57.437 56.400 -0.163 0.000 0.800 155 E CB -0.309 29.309 29.700 -0.136 0.000 0.746 155 E HN 0.613 nan 8.360 nan 0.000 0.452 156 L N 0.693 121.723 121.223 -0.323 0.000 2.046 156 L HA -0.190 4.150 4.340 0.001 0.000 0.208 156 L C 2.523 179.286 176.870 -0.178 0.000 1.077 156 L CA 0.886 55.547 54.840 -0.297 0.000 0.747 156 L CB -0.408 41.377 42.059 -0.457 0.000 0.896 156 L HN 0.173 nan 8.230 nan 0.000 0.432 157 L N -0.391 120.728 121.223 -0.174 0.000 2.046 157 L HA -0.197 4.143 4.340 0.001 0.000 0.208 157 L C 2.690 179.514 176.870 -0.076 0.000 1.077 157 L CA 2.010 56.785 54.840 -0.109 0.000 0.747 157 L CB -0.785 41.203 42.059 -0.118 0.000 0.896 157 L HN 0.472 nan 8.230 nan 0.000 0.432 158 T N -4.366 110.137 114.554 -0.085 0.000 3.057 158 T HA 0.193 4.543 4.350 0.001 0.000 0.254 158 T C 1.446 176.117 174.700 -0.049 0.000 1.094 158 T CA 0.472 62.537 62.100 -0.059 0.000 1.088 158 T CB 0.484 69.317 68.868 -0.059 0.000 0.934 158 T HN 0.450 nan 8.240 nan 0.000 0.497 159 G N 1.484 110.247 108.800 -0.062 0.000 2.147 159 G HA2 -0.264 3.696 3.960 0.001 0.000 0.244 159 G HA3 -0.264 3.696 3.960 0.001 0.000 0.244 159 G C -0.020 174.858 174.900 -0.036 0.000 1.005 159 G CA 0.174 45.247 45.100 -0.046 0.000 0.713 159 G HN 0.877 nan 8.290 nan 0.000 0.515 160 R N -0.452 120.019 120.500 -0.049 0.000 2.628 160 R HA 0.623 4.963 4.340 0.001 0.000 0.288 160 R C -0.315 175.944 176.300 -0.068 0.000 0.980 160 R CA -0.968 55.109 56.100 -0.038 0.000 0.891 160 R CB 0.853 31.137 30.300 -0.028 0.000 1.188 160 R HN 0.002 nan 8.270 nan 0.000 0.450 161 K N 2.858 123.214 120.400 -0.073 0.000 2.202 161 K HA 0.367 4.687 4.320 0.001 0.000 0.264 161 K C -0.459 175.964 176.600 -0.295 0.000 1.010 161 K CA -0.052 56.125 56.287 -0.183 0.000 0.940 161 K CB 0.799 33.179 32.500 -0.200 0.000 0.983 161 K HN 0.455 nan 8.250 nan 0.000 0.475 162 I N 3.512 123.867 120.570 -0.359 0.000 2.378 162 I HA 0.217 4.387 4.170 0.001 0.000 0.291 162 I C 0.548 176.421 176.117 -0.408 0.000 0.992 162 I CA -0.460 60.670 61.300 -0.282 0.000 1.154 162 I CB 1.214 39.133 38.000 -0.135 0.000 1.315 162 I HN 0.684 nan 8.210 nan 0.000 0.448 163 H N 3.354 122.426 119.070 0.003 0.000 3.046 163 H HA 0.248 4.805 4.556 0.001 0.000 0.262 163 H C 0.242 175.571 175.328 0.001 0.000 1.044 163 H CA 0.080 56.130 56.048 0.004 0.000 1.209 163 H CB 1.072 30.837 29.762 0.004 0.000 1.507 163 H HN 0.642 nan 8.280 nan 0.000 0.507 164 S N -0.784 114.968 115.700 0.087 0.000 2.615 164 S HA 0.102 4.572 4.470 0.001 0.000 0.269 164 S C 0.689 175.303 174.600 0.023 0.000 1.161 164 S CA -0.800 57.432 58.200 0.053 0.000 0.817 164 S CB 2.987 66.222 63.200 0.057 0.000 1.131 164 S HN 0.125 nan 8.310 nan 0.000 0.467 165 Q N 0.247 120.056 119.800 0.015 0.000 2.096 165 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 165 Q C 1.627 177.632 176.000 0.008 0.000 0.982 165 Q CA 2.250 58.057 55.803 0.006 0.000 0.850 165 Q CB -0.286 28.455 28.738 0.004 0.000 0.901 165 Q HN 0.788 nan 8.270 nan 0.000 0.422 166 E N 0.641 120.849 120.200 0.014 0.000 2.051 166 E HA -0.195 4.155 4.350 0.001 0.000 0.192 166 E C 1.629 178.238 176.600 0.015 0.000 0.991 166 E CA 1.691 58.099 56.400 0.015 0.000 0.799 166 E CB 0.044 29.755 29.700 0.018 0.000 0.748 166 E HN 0.413 nan 8.360 nan 0.000 0.449 167 E N -0.562 119.650 120.200 0.020 0.000 2.153 167 E HA -0.165 4.186 4.350 0.001 0.000 0.194 167 E C 1.936 178.532 176.600 -0.006 0.000 0.988 167 E CA 0.731 57.140 56.400 0.016 0.000 0.811 167 E CB -0.132 29.588 29.700 0.032 0.000 0.746 167 E HN 0.347 nan 8.360 nan 0.000 0.466 168 A N 1.112 123.925 122.820 -0.012 0.000 1.902 168 A HA -0.165 4.156 4.320 0.001 0.000 0.217 168 A C 2.152 179.723 177.584 -0.022 0.000 1.181 168 A CA 1.030 53.051 52.037 -0.026 0.000 0.623 168 A CB -0.571 18.415 19.000 -0.024 0.000 0.818 168 A HN 0.142 nan 8.150 nan 0.000 0.443 169 L N -0.771 120.448 121.223 -0.006 0.000 2.093 169 L HA -0.187 4.154 4.340 0.001 0.000 0.208 169 L C 2.532 179.407 176.870 0.008 0.000 1.085 169 L CA 1.523 56.366 54.840 0.005 0.000 0.755 169 L CB -0.748 41.320 42.059 0.016 0.000 0.904 169 L HN 0.470 nan 8.230 nan 0.000 0.435 170 E N -0.018 120.185 120.200 0.006 0.000 2.077 170 E HA -0.177 4.173 4.350 0.001 0.000 0.193 170 E C 2.331 178.927 176.600 -0.005 0.000 0.989 170 E CA 1.206 57.611 56.400 0.008 0.000 0.800 170 E CB -0.120 29.586 29.700 0.010 0.000 0.746 170 E HN 0.253 nan 8.360 nan 0.000 0.452 171 V N 1.445 121.345 119.914 -0.024 0.000 2.343 171 V HA -0.283 3.838 4.120 0.001 0.000 0.247 171 V C 2.291 178.344 176.094 -0.069 0.000 1.051 171 V CA 1.643 63.916 62.300 -0.045 0.000 1.036 171 V CB -0.384 31.404 31.823 -0.059 0.000 0.654 171 V HN 0.332 nan 8.190 nan 0.000 0.451 172 M N -0.686 118.867 119.600 -0.079 0.000 2.159 172 M HA -0.167 4.313 4.480 0.001 0.000 0.263 172 M C 1.929 178.129 176.300 -0.166 0.000 1.063 172 M CA 1.623 56.828 55.300 -0.159 0.000 1.110 172 M CB -0.639 31.882 32.600 -0.131 0.000 1.374 172 M HN 0.323 nan 8.290 nan 0.000 0.411 173 D N 0.448 120.851 120.400 0.005 0.000 2.144 173 D HA -0.098 4.543 4.640 0.001 0.000 0.200 173 D C 1.941 178.283 176.300 0.070 0.000 0.978 173 D CA 1.295 55.369 54.000 0.122 0.000 0.833 173 D CB -0.153 40.703 40.800 0.094 0.000 0.961 173 D HN 0.365 nan 8.370 nan 0.000 0.470 174 M N -0.129 119.477 119.600 0.010 0.000 2.117 174 M HA -0.104 4.376 4.480 0.001 0.000 0.262 174 M C 2.250 178.545 176.300 -0.009 0.000 1.065 174 M CA 0.980 56.282 55.300 0.003 0.000 1.114 174 M CB -0.153 32.438 32.600 -0.014 0.000 1.361 174 M HN -0.011 nan 8.290 nan 0.000 0.408 175 L N -1.078 120.107 121.223 -0.063 0.000 2.083 175 L HA -0.234 4.106 4.340 0.001 0.000 0.209 175 L C 2.661 179.507 176.870 -0.040 0.000 1.083 175 L CA 0.958 55.746 54.840 -0.087 0.000 0.752 175 L CB -0.984 40.976 42.059 -0.165 0.000 0.899 175 L HN 0.361 nan 8.230 nan 0.000 0.433 176 H N -0.584 118.484 119.070 -0.004 0.000 2.352 176 H HA -0.124 4.433 4.556 0.001 0.000 0.299 176 H C 2.567 177.898 175.328 0.004 0.000 1.097 176 H CA 1.653 57.703 56.048 0.002 0.000 1.311 176 H CB -0.196 29.569 29.762 0.005 0.000 1.377 176 H HN 0.248 nan 8.280 nan 0.000 0.504 177 S N 0.287 116.067 115.700 0.134 0.000 2.442 177 S HA -0.097 4.373 4.470 0.001 0.000 0.236 177 S C 2.192 176.822 174.600 0.051 0.000 1.007 177 S CA 0.757 59.001 58.200 0.074 0.000 0.965 177 S CB -0.126 63.105 63.200 0.052 0.000 0.773 177 S HN 0.336 nan 8.310 nan 0.000 0.504 178 M N -0.127 119.498 119.600 0.042 0.000 2.419 178 M HA 0.086 4.567 4.480 0.001 0.000 0.264 178 M C 1.798 178.121 176.300 0.039 0.000 1.082 178 M CA 1.089 56.407 55.300 0.030 0.000 1.119 178 M CB 0.156 32.764 32.600 0.014 0.000 1.398 178 M HN 0.540 nan 8.290 nan 0.000 0.453 179 G N -0.748 108.085 108.800 0.054 0.000 4.455 179 G HA2 -0.031 3.929 3.960 0.001 0.000 0.182 179 G HA3 -0.031 3.929 3.960 0.001 0.000 0.182 179 G C -2.438 172.507 174.900 0.075 0.000 1.631 179 G CA -0.692 44.443 45.100 0.058 0.000 0.878 179 G HN 0.219 nan 8.290 nan 0.000 0.295 180 P HA 0.282 nan 4.420 nan 0.000 0.267 180 P C -0.491 176.930 177.300 0.202 0.000 1.205 180 P CA 0.294 63.448 63.100 0.090 0.000 0.765 180 P CB 1.169 32.887 31.700 0.030 0.000 0.828 181 D N 0.963 121.457 120.400 0.157 0.000 2.317 181 D HA -0.010 4.630 4.640 0.001 0.000 0.211 181 D C 0.218 176.663 176.300 0.241 0.000 0.966 181 D CA 1.324 55.414 54.000 0.151 0.000 0.876 181 D CB 0.219 41.054 40.800 0.058 0.000 0.927 181 D HN 0.348 nan 8.370 nan 0.000 0.519 182 T N 0.461 115.142 114.554 0.212 0.000 2.841 182 T HA 0.489 4.839 4.350 0.001 0.000 0.285 182 T C -0.399 174.363 174.700 0.104 0.000 0.991 182 T CA -0.554 61.662 62.100 0.194 0.000 0.966 182 T CB 2.743 71.691 68.868 0.134 0.000 0.962 182 T HN -0.349 nan 8.240 nan 0.000 0.438 183 V N 3.778 123.726 119.914 0.057 0.000 2.577 183 V HA 0.572 4.693 4.120 0.001 0.000 0.303 183 V C -0.641 175.447 176.094 -0.010 0.000 1.042 183 V CA -0.757 61.506 62.300 -0.060 0.000 0.872 183 V CB 2.027 33.688 31.823 -0.272 0.000 0.998 183 V HN 0.717 nan 8.190 nan 0.000 0.423 184 V N 6.064 125.983 119.914 0.008 0.000 2.444 184 V HA 0.488 4.609 4.120 0.001 0.000 0.294 184 V C -0.177 175.893 176.094 -0.041 0.000 1.022 184 V CA -0.417 61.901 62.300 0.031 0.000 0.850 184 V CB 1.988 33.903 31.823 0.152 0.000 0.992 184 V HN 0.711 nan 8.190 nan 0.000 0.426 185 I N 4.870 125.403 120.570 -0.062 0.000 2.291 185 I HA 0.128 4.299 4.170 0.001 0.000 0.292 185 I C 1.795 177.829 176.117 -0.139 0.000 1.064 185 I CA -0.037 61.205 61.300 -0.096 0.000 1.269 185 I CB 1.627 39.581 38.000 -0.076 0.000 1.418 185 I HN 0.854 nan 8.210 nan 0.000 0.485 186 T N 1.166 115.579 114.554 -0.235 0.000 2.915 186 T HA -0.055 4.295 4.350 0.001 0.000 0.269 186 T C 0.719 175.266 174.700 -0.255 0.000 1.071 186 T CA 0.791 62.652 62.100 -0.399 0.000 1.132 186 T CB -0.065 68.439 68.868 -0.606 0.000 0.878 186 T HN 0.619 nan 8.240 nan 0.000 0.479 187 S N -0.105 115.501 115.700 -0.158 0.000 2.547 187 S HA 0.639 5.109 4.470 0.001 0.000 0.270 187 S C -0.887 173.673 174.600 -0.066 0.000 1.150 187 S CA -0.337 57.803 58.200 -0.100 0.000 0.850 187 S CB 1.951 65.094 63.200 -0.094 0.000 1.118 187 S HN 0.970 nan 8.310 nan 0.000 0.461 188 S N 0.526 116.199 115.700 -0.045 0.000 2.638 188 S HA 0.529 4.999 4.470 0.001 0.000 0.274 188 S C -0.572 174.014 174.600 -0.024 0.000 1.157 188 S CA -1.075 57.106 58.200 -0.032 0.000 0.826 188 S CB 0.789 63.971 63.200 -0.030 0.000 1.139 188 S HN 0.774 nan 8.310 nan 0.000 0.474 189 N N -0.064 118.625 118.700 -0.018 0.000 2.314 189 N HA 0.263 5.004 4.740 0.001 0.000 0.200 189 N C -0.498 175.010 175.510 -0.004 0.000 1.135 189 N CA -0.089 52.953 53.050 -0.013 0.000 0.835 189 N CB -0.088 38.392 38.487 -0.011 0.000 0.989 189 N HN 0.382 nan 8.380 nan 0.000 0.478 190 L N 1.426 122.646 121.223 -0.004 0.000 2.380 190 L HA 0.174 4.515 4.340 0.001 0.000 0.273 190 L C 0.124 176.999 176.870 0.008 0.000 1.138 190 L CA -0.657 54.185 54.840 0.004 0.000 0.832 190 L CB 0.641 42.700 42.059 0.000 0.000 1.124 190 L HN 0.062 nan 8.230 nan 0.000 0.454 191 L N 3.428 124.658 121.223 0.012 0.000 2.433 191 L HA 0.097 4.438 4.340 0.001 0.000 0.275 191 L C 0.391 177.270 176.870 0.014 0.000 1.128 191 L CA 0.397 55.246 54.840 0.015 0.000 0.875 191 L CB 0.582 42.649 42.059 0.014 0.000 1.171 191 L HN 0.697 nan 8.230 nan 0.000 0.463 192 S N 5.080 120.794 115.700 0.024 0.000 2.565 192 S HA 0.398 4.868 4.470 0.001 0.000 0.274 192 S C -1.772 172.821 174.600 -0.012 0.000 1.309 192 S CA -1.068 57.138 58.200 0.010 0.000 1.043 192 S CB 0.781 64.003 63.200 0.037 0.000 0.939 192 S HN 0.535 nan 8.310 nan 0.000 0.504 193 P HA -0.135 nan 4.420 nan 0.000 0.215 193 P C 1.722 178.971 177.300 -0.085 0.000 1.157 193 P CA 0.978 64.046 63.100 -0.053 0.000 0.874 193 P CB 0.093 31.757 31.700 -0.060 0.000 0.790 194 R N -0.726 119.664 120.500 -0.182 0.000 2.117 194 R HA -0.003 4.338 4.340 0.001 0.000 0.243 194 R C 1.253 177.471 176.300 -0.137 0.000 1.143 194 R CA 1.727 57.622 56.100 -0.341 0.000 0.968 194 R CB -1.060 28.684 30.300 -0.927 0.000 0.863 194 R HN 0.354 nan 8.270 nan 0.000 0.444 195 G N -2.304 106.522 108.800 0.043 0.000 2.350 195 G HA2 -0.097 3.864 3.960 0.001 0.000 0.304 195 G HA3 -0.097 3.864 3.960 0.001 0.000 0.304 195 G C 0.270 175.297 174.900 0.212 0.000 1.421 195 G CA -0.002 45.209 45.100 0.185 0.000 0.934 195 G HN 0.029 nan 8.290 nan 0.000 0.632 196 S N -1.019 114.747 115.700 0.110 0.000 2.447 196 S HA -0.031 4.439 4.470 0.001 0.000 0.233 196 S C 1.058 175.648 174.600 -0.017 0.000 1.006 196 S CA 1.956 60.183 58.200 0.045 0.000 0.957 196 S CB 0.080 63.290 63.200 0.016 0.000 0.773 196 S HN 0.438 nan 8.310 nan 0.000 0.507 197 D N 0.365 120.722 120.400 -0.073 0.000 2.328 197 D HA 0.208 4.848 4.640 0.001 0.000 0.226 197 D C -0.747 175.167 176.300 -0.644 0.000 1.066 197 D CA 0.222 53.998 54.000 -0.375 0.000 0.861 197 D CB -0.073 40.443 40.800 -0.473 0.000 0.912 197 D HN 0.492 nan 8.370 nan 0.000 0.521 198 Y N 0.015 120.211 120.300 -0.175 0.000 2.387 198 Y HA 0.404 4.954 4.550 0.001 0.000 0.336 198 Y C 0.312 176.163 175.900 -0.081 0.000 1.067 198 Y CA -0.838 57.190 58.100 -0.122 0.000 1.114 198 Y CB 1.708 40.138 38.460 -0.050 0.000 1.208 198 Y HN -0.245 nan 8.280 nan 0.000 0.458 199 L N 4.267 125.538 121.223 0.081 0.000 2.289 199 L HA 0.484 4.824 4.340 0.001 0.000 0.285 199 L C -0.619 176.287 176.870 0.061 0.000 1.049 199 L CA -0.525 54.338 54.840 0.038 0.000 0.804 199 L CB 0.915 42.981 42.059 0.012 0.000 1.195 199 L HN 0.675 nan 8.230 nan 0.000 0.428 200 M N 4.451 124.068 119.600 0.029 0.000 2.268 200 M HA 0.632 5.112 4.480 0.001 0.000 0.344 200 M C -0.927 175.369 176.300 -0.007 0.000 1.106 200 M CA -0.366 54.945 55.300 0.018 0.000 1.010 200 M CB 1.548 34.155 32.600 0.011 0.000 1.649 200 M HN 0.673 nan 8.290 nan 0.000 0.443 201 A N 5.405 128.223 122.820 -0.005 0.000 2.413 201 A HA 0.918 5.239 4.320 0.001 0.000 0.307 201 A C -1.726 175.855 177.584 -0.005 0.000 1.087 201 A CA -0.737 51.286 52.037 -0.025 0.000 0.750 201 A CB 1.423 20.405 19.000 -0.029 0.000 1.296 201 A HN 0.868 nan 8.150 nan 0.000 0.423 202 L N 0.671 121.887 121.223 -0.012 0.000 2.388 202 L HA 0.800 5.140 4.340 0.001 0.000 0.264 202 L C 0.368 177.247 176.870 0.015 0.000 0.998 202 L CA -0.531 54.310 54.840 0.002 0.000 0.817 202 L CB 2.683 44.736 42.059 -0.009 0.000 1.338 202 L HN 0.894 nan 8.230 nan 0.000 0.414 203 G N -0.114 108.706 108.800 0.034 0.000 2.612 203 G HA2 0.646 4.606 3.960 0.001 0.000 0.298 203 G HA3 0.646 4.606 3.960 0.001 0.000 0.298 203 G C -1.741 173.197 174.900 0.065 0.000 1.336 203 G CA -0.472 44.660 45.100 0.054 0.000 0.953 203 G HN 0.412 nan 8.290 nan 0.000 0.482 204 S N -0.368 115.389 115.700 0.094 0.000 2.603 204 S HA 0.545 5.015 4.470 0.001 0.000 0.274 204 S C -1.208 173.550 174.600 0.263 0.000 1.168 204 S CA -0.600 57.705 58.200 0.176 0.000 0.963 204 S CB 1.739 65.072 63.200 0.222 0.000 1.078 204 S HN 0.758 nan 8.310 nan 0.000 0.477 205 Q N 3.518 123.423 119.800 0.174 0.000 2.309 205 Q HA 0.476 4.816 4.340 0.001 0.000 0.270 205 Q C -0.886 175.086 176.000 -0.047 0.000 1.023 205 Q CA -0.686 55.183 55.803 0.111 0.000 0.758 205 Q CB 1.246 30.034 28.738 0.083 0.000 1.247 205 Q HN 0.717 nan 8.270 nan 0.000 0.455 206 R N 2.312 122.667 120.500 -0.242 0.000 2.265 206 R HA 0.465 4.806 4.340 0.001 0.000 0.319 206 R C -1.260 174.952 176.300 -0.147 0.000 1.006 206 R CA 0.067 55.973 56.100 -0.324 0.000 0.880 206 R CB 1.335 31.218 30.300 -0.695 0.000 1.077 206 R HN 0.511 nan 8.270 nan 0.000 0.454 207 T N 4.652 119.150 114.554 -0.093 0.000 2.841 207 T HA 0.324 4.675 4.350 0.001 0.000 0.285 207 T C -0.689 173.987 174.700 -0.041 0.000 0.991 207 T CA -0.629 61.443 62.100 -0.047 0.000 0.966 207 T CB 1.171 70.026 68.868 -0.022 0.000 0.962 207 T HN 0.491 nan 8.240 nan 0.000 0.438 208 R N 2.029 122.511 120.500 -0.030 0.000 2.221 208 R HA 0.664 5.005 4.340 0.001 0.000 0.327 208 R C 0.128 176.420 176.300 -0.013 0.000 1.033 208 R CA -0.365 55.721 56.100 -0.022 0.000 0.887 208 R CB 0.654 30.943 30.300 -0.018 0.000 1.057 208 R HN 0.785 nan 8.270 nan 0.000 0.455 209 A N 5.454 128.267 122.820 -0.011 0.000 2.287 209 A HA 0.328 4.648 4.320 0.001 0.000 0.273 209 A C -1.673 175.909 177.584 -0.004 0.000 1.091 209 A CA -1.392 50.641 52.037 -0.006 0.000 0.817 209 A CB 0.199 19.195 19.000 -0.006 0.000 1.069 209 A HN 0.614 nan 8.150 nan 0.000 0.492 210 P HA -0.170 nan 4.420 nan 0.000 0.216 210 P C 0.397 177.696 177.300 -0.001 0.000 1.153 210 P CA 1.737 64.837 63.100 -0.001 0.000 0.858 210 P CB -0.039 31.661 31.700 -0.000 0.000 0.789 211 D N -1.945 118.454 120.400 -0.002 0.000 2.338 211 D HA 0.083 4.723 4.640 0.001 0.000 0.239 211 D C 1.391 177.690 176.300 -0.002 0.000 1.095 211 D CA 0.633 54.632 54.000 -0.002 0.000 0.888 211 D CB -1.048 39.751 40.800 -0.001 0.000 0.899 211 D HN 0.271 nan 8.370 nan 0.000 0.525 212 G N -0.022 108.776 108.800 -0.003 0.000 2.199 212 G HA2 -0.306 3.654 3.960 0.001 0.000 0.254 212 G HA3 -0.306 3.654 3.960 0.001 0.000 0.254 212 G C 0.470 175.366 174.900 -0.006 0.000 0.982 212 G CA 0.408 45.506 45.100 -0.004 0.000 0.632 212 G HN 0.824 nan 8.290 nan 0.000 0.529 213 S N -0.692 115.004 115.700 -0.006 0.000 2.593 213 S HA 0.683 5.153 4.470 0.001 0.000 0.269 213 S C 0.023 174.615 174.600 -0.013 0.000 1.334 213 S CA -0.082 58.114 58.200 -0.008 0.000 1.015 213 S CB 2.536 65.732 63.200 -0.006 0.000 0.912 213 S HN 1.082 nan 8.310 nan 0.000 0.541 214 V N 1.975 121.879 119.914 -0.017 0.000 2.540 214 V HA 0.503 4.623 4.120 0.001 0.000 0.302 214 V C -0.511 175.566 176.094 -0.028 0.000 1.035 214 V CA -0.749 61.534 62.300 -0.027 0.000 0.873 214 V CB 1.686 33.489 31.823 -0.034 0.000 0.992 214 V HN 0.841 nan 8.190 nan 0.000 0.428 215 V N 3.568 123.462 119.914 -0.033 0.000 2.459 215 V HA 0.576 4.697 4.120 0.001 0.000 0.295 215 V C 0.043 176.111 176.094 -0.043 0.000 1.029 215 V CA -0.252 62.031 62.300 -0.028 0.000 0.874 215 V CB 2.174 33.987 31.823 -0.017 0.000 0.985 215 V HN 0.958 nan 8.190 nan 0.000 0.438 216 T N 4.715 119.249 114.554 -0.033 0.000 2.815 216 T HA 0.358 4.709 4.350 0.001 0.000 0.289 216 T C -0.495 174.205 174.700 -0.000 0.000 1.000 216 T CA -0.361 61.717 62.100 -0.036 0.000 0.958 216 T CB 1.289 70.139 68.868 -0.030 0.000 0.944 216 T HN 0.747 nan 8.240 nan 0.000 0.442 217 Q N 3.622 123.429 119.800 0.012 0.000 2.296 217 Q HA 0.400 4.741 4.340 0.001 0.000 0.257 217 Q C -0.656 175.371 176.000 0.045 0.000 0.942 217 Q CA -0.567 55.250 55.803 0.025 0.000 0.939 217 Q CB 0.666 29.419 28.738 0.025 0.000 1.198 217 Q HN 0.495 nan 8.270 nan 0.000 0.429 218 R N 4.779 125.301 120.500 0.037 0.000 2.494 218 R HA 0.584 4.924 4.340 0.001 0.000 0.305 218 R C -0.523 175.794 176.300 0.028 0.000 0.959 218 R CA -0.578 55.548 56.100 0.043 0.000 0.864 218 R CB 1.314 31.637 30.300 0.039 0.000 1.159 218 R HN 0.730 nan 8.270 nan 0.000 0.446 219 I N -1.712 118.876 120.570 0.030 0.000 3.042 219 I HA 0.659 4.830 4.170 0.001 0.000 0.310 219 I C -0.946 175.181 176.117 0.017 0.000 1.117 219 I CA -1.302 60.010 61.300 0.020 0.000 1.003 219 I CB 2.631 40.644 38.000 0.022 0.000 1.228 219 I HN 0.492 nan 8.210 nan 0.000 0.443 220 R N 4.054 124.558 120.500 0.008 0.000 2.686 220 R HA 0.790 5.131 4.340 0.001 0.000 0.283 220 R C -1.855 174.447 176.300 0.003 0.000 0.978 220 R CA -0.762 55.341 56.100 0.004 0.000 0.897 220 R CB 2.253 32.549 30.300 -0.005 0.000 1.192 220 R HN 0.872 nan 8.270 nan 0.000 0.457 221 M N 2.647 122.254 119.600 0.011 0.000 2.386 221 M HA 0.351 4.831 4.480 0.001 0.000 0.293 221 M C -1.367 174.948 176.300 0.026 0.000 1.120 221 M CA -0.564 54.747 55.300 0.017 0.000 0.909 221 M CB 2.909 35.534 32.600 0.040 0.000 1.661 221 M HN 0.498 nan 8.290 nan 0.000 0.452 222 E N 3.227 123.443 120.200 0.028 0.000 2.216 222 E HA 0.535 4.885 4.350 0.001 0.000 0.260 222 E C -1.391 175.313 176.600 0.173 0.000 0.880 222 E CA -0.375 56.070 56.400 0.075 0.000 0.765 222 E CB 2.798 32.483 29.700 -0.024 0.000 1.174 222 E HN 0.571 nan 8.360 nan 0.000 0.417 223 M N 3.247 122.976 119.600 0.214 0.000 2.364 223 M HA 0.261 4.741 4.480 0.001 0.000 0.334 223 M C -0.723 175.720 176.300 0.239 0.000 1.107 223 M CA -0.741 54.697 55.300 0.230 0.000 0.988 223 M CB 1.266 33.956 32.600 0.149 0.000 1.673 223 M HN 0.572 nan 8.290 nan 0.000 0.441 224 H N 4.819 123.945 119.070 0.092 0.000 2.848 224 H HA 0.178 4.735 4.556 0.001 0.000 0.341 224 H C -0.789 174.473 175.328 -0.111 0.000 1.060 224 H CA 0.853 56.735 56.048 -0.277 0.000 1.444 224 H CB 0.753 30.336 29.762 -0.299 0.000 1.446 224 H HN 0.691 nan 8.280 nan 0.000 0.583 225 K N 3.005 123.168 120.400 -0.395 0.000 2.219 225 K HA 0.237 4.558 4.320 0.001 0.000 0.258 225 K C -0.523 176.136 176.600 0.098 0.000 1.008 225 K CA -0.584 55.631 56.287 -0.119 0.000 0.928 225 K CB 1.011 33.390 32.500 -0.202 0.000 0.983 225 K HN 0.238 nan 8.250 nan 0.000 0.484 226 V N 1.435 121.417 119.914 0.113 0.000 2.409 226 V HA 0.044 4.165 4.120 0.001 0.000 0.291 226 V C -0.556 175.591 176.094 0.087 0.000 1.020 226 V CA -0.741 61.654 62.300 0.159 0.000 0.848 226 V CB 1.474 33.465 31.823 0.279 0.000 0.990 226 V HN 0.708 nan 8.190 nan 0.000 0.430 227 D N 3.982 124.405 120.400 0.038 0.000 2.455 227 D HA 0.567 5.207 4.640 0.001 0.000 0.234 227 D C 0.078 176.316 176.300 -0.104 0.000 1.224 227 D CA 0.686 54.667 54.000 -0.031 0.000 0.999 227 D CB 0.191 40.977 40.800 -0.023 0.000 1.072 227 D HN 0.964 nan 8.370 nan 0.000 0.514 228 A N 1.593 124.292 122.820 -0.202 0.000 2.569 228 A HA 0.399 4.719 4.320 0.001 0.000 0.292 228 A C -1.506 175.746 177.584 -0.553 0.000 1.032 228 A CA -0.797 50.989 52.037 -0.420 0.000 0.669 228 A CB 0.964 19.587 19.000 -0.627 0.000 1.290 228 A HN 0.119 nan 8.150 nan 0.000 0.422 229 V N 1.747 121.345 119.914 -0.527 0.000 2.350 229 V HA 0.540 4.661 4.120 0.001 0.000 0.276 229 V C -0.635 175.170 176.094 -0.481 0.000 1.028 229 V CA 0.073 62.143 62.300 -0.383 0.000 0.860 229 V CB 0.163 31.854 31.823 -0.219 0.000 0.990 229 V HN 0.623 nan 8.190 nan 0.000 0.453 230 F N 3.332 123.248 119.950 -0.058 0.000 2.483 230 F HA 0.733 5.260 4.527 0.001 0.000 0.329 230 F C 0.178 175.917 175.800 -0.101 0.000 1.064 230 F CA -0.895 57.073 58.000 -0.054 0.000 0.986 230 F CB 1.929 40.912 39.000 -0.029 0.000 1.218 230 F HN 0.151 nan 8.300 nan 0.000 0.484 231 V N 0.474 120.440 119.914 0.086 0.000 2.680 231 V HA 0.648 4.768 4.120 0.001 0.000 0.309 231 V C 0.372 176.452 176.094 -0.024 0.000 1.052 231 V CA -0.242 61.986 62.300 -0.121 0.000 0.908 231 V CB 1.209 32.694 31.823 -0.564 0.000 1.001 231 V HN 0.982 nan 8.190 nan 0.000 0.431 232 G N 3.076 111.854 108.800 -0.037 0.000 2.175 232 G HA2 -0.309 3.652 3.960 0.001 0.000 0.244 232 G HA3 -0.309 3.652 3.960 0.001 0.000 0.244 232 G C 0.947 175.876 174.900 0.049 0.000 0.982 232 G CA 1.107 46.221 45.100 0.022 0.000 0.641 232 G HN 1.097 nan 8.290 nan 0.000 0.527 233 T N -1.780 112.801 114.554 0.045 0.000 2.867 233 T HA 0.168 4.518 4.350 0.001 0.000 0.268 233 T C 2.453 177.209 174.700 0.093 0.000 1.057 233 T CA 1.813 63.945 62.100 0.054 0.000 1.136 233 T CB -0.498 68.394 68.868 0.041 0.000 0.874 233 T HN 1.202 nan 8.240 nan 0.000 0.466 234 G N 1.502 110.337 108.800 0.059 0.000 2.408 234 G HA2 -0.136 3.825 3.960 0.001 0.000 0.217 234 G HA3 -0.136 3.825 3.960 0.001 0.000 0.217 234 G C 1.350 176.325 174.900 0.125 0.000 1.150 234 G CA 0.815 45.956 45.100 0.069 0.000 0.776 234 G HN 0.471 nan 8.290 nan 0.000 0.542 235 D N 0.321 120.777 120.400 0.093 0.000 2.117 235 D HA -0.086 4.555 4.640 0.001 0.000 0.198 235 D C 2.405 178.763 176.300 0.096 0.000 0.982 235 D CA 0.584 54.639 54.000 0.092 0.000 0.828 235 D CB -0.299 40.546 40.800 0.075 0.000 0.967 235 D HN 0.256 nan 8.370 nan 0.000 0.464 236 L N 0.221 121.503 121.223 0.098 0.000 2.046 236 L HA -0.089 4.251 4.340 0.001 0.000 0.208 236 L C 2.113 179.032 176.870 0.081 0.000 1.077 236 L CA 1.298 56.182 54.840 0.075 0.000 0.747 236 L CB -0.784 41.311 42.059 0.060 0.000 0.896 236 L HN -0.080 nan 8.230 nan 0.000 0.432 237 F N 0.361 120.316 119.950 0.009 0.000 2.069 237 F HA -0.218 4.309 4.527 0.001 0.000 0.298 237 F C 2.364 178.172 175.800 0.013 0.000 1.113 237 F CA 2.009 60.020 58.000 0.018 0.000 1.214 237 F CB -0.581 38.427 39.000 0.013 0.000 0.978 237 F HN 0.152 nan 8.300 nan 0.000 0.474 238 A N 0.286 123.259 122.820 0.254 0.000 1.940 238 A HA -0.131 4.189 4.320 0.001 0.000 0.219 238 A C 2.350 179.910 177.584 -0.040 0.000 1.176 238 A CA 1.922 54.037 52.037 0.129 0.000 0.631 238 A CB -1.586 17.493 19.000 0.131 0.000 0.814 238 A HN 0.542 nan 8.150 nan 0.000 0.446 239 A N -0.644 122.139 122.820 -0.060 0.000 1.898 239 A HA -0.079 4.242 4.320 0.001 0.000 0.216 239 A C 2.251 179.682 177.584 -0.255 0.000 1.181 239 A CA 1.748 53.693 52.037 -0.154 0.000 0.620 239 A CB -0.492 18.445 19.000 -0.104 0.000 0.819 239 A HN 0.529 nan 8.150 nan 0.000 0.442 240 M N -1.277 118.198 119.600 -0.208 0.000 2.254 240 M HA -0.028 4.452 4.480 0.001 0.000 0.265 240 M C 2.113 178.293 176.300 -0.201 0.000 1.066 240 M CA 0.912 56.078 55.300 -0.223 0.000 1.123 240 M CB -0.313 32.250 32.600 -0.062 0.000 1.388 240 M HN 0.439 nan 8.290 nan 0.000 0.425 241 L N 0.883 121.964 121.223 -0.238 0.000 2.083 241 L HA -0.138 4.202 4.340 0.001 0.000 0.209 241 L C 2.123 178.933 176.870 -0.099 0.000 1.083 241 L CA 1.536 56.285 54.840 -0.152 0.000 0.752 241 L CB -0.634 41.310 42.059 -0.192 0.000 0.899 241 L HN 0.261 nan 8.230 nan 0.000 0.433 242 L N -0.839 120.263 121.223 -0.202 0.000 2.012 242 L HA -0.212 4.128 4.340 0.001 0.000 0.210 242 L C 2.479 179.084 176.870 -0.441 0.000 1.073 242 L CA 1.728 56.388 54.840 -0.299 0.000 0.748 242 L CB -0.484 41.311 42.059 -0.440 0.000 0.891 242 L HN 0.344 nan 8.230 nan 0.000 0.431 243 A N -0.595 121.849 122.820 -0.626 0.000 1.902 243 A HA -0.257 4.064 4.320 0.001 0.000 0.217 243 A C 1.848 179.252 177.584 -0.300 0.000 1.181 243 A CA 1.811 53.445 52.037 -0.671 0.000 0.623 243 A CB -1.233 17.246 19.000 -0.869 0.000 0.818 243 A HN 0.715 nan 8.150 nan 0.000 0.443 244 W N 0.401 121.698 121.300 -0.005 0.000 2.467 244 W HA -0.069 4.591 4.660 0.001 0.000 0.275 244 W C 2.684 179.275 176.519 0.120 0.000 1.239 244 W CA 1.303 58.697 57.345 0.083 0.000 1.266 244 W CB -0.262 29.239 29.460 0.068 0.000 1.112 244 W HN 0.489 nan 8.180 nan 0.000 0.576 245 T N -3.489 111.223 114.554 0.264 0.000 2.951 245 T HA -0.228 4.122 4.350 0.001 0.000 0.268 245 T C 1.435 176.271 174.700 0.226 0.000 1.073 245 T CA 1.550 63.790 62.100 0.235 0.000 1.134 245 T CB -0.612 68.370 68.868 0.190 0.000 0.884 245 T HN 0.218 nan 8.240 nan 0.000 0.479 246 H N 1.621 120.777 119.070 0.144 0.000 2.357 246 H HA 0.153 4.709 4.556 0.001 0.000 0.301 246 H C 2.165 177.555 175.328 0.103 0.000 1.082 246 H CA 1.522 57.686 56.048 0.193 0.000 1.342 246 H CB -0.080 29.837 29.762 0.257 0.000 1.389 246 H HN 0.312 nan 8.280 nan 0.000 0.511 247 K N -0.845 119.532 120.400 -0.039 0.000 2.167 247 K HA -0.036 4.284 4.320 0.001 0.000 0.203 247 K C 0.028 176.364 176.600 -0.441 0.000 1.052 247 K CA 0.737 56.857 56.287 -0.278 0.000 0.956 247 K CB 0.293 32.652 32.500 -0.235 0.000 0.735 247 K HN 0.479 nan 8.250 nan 0.000 0.451 248 H N 0.277 119.420 119.070 0.122 0.000 2.355 248 H HA 0.143 4.699 4.556 0.001 0.000 0.232 248 H C -1.991 173.382 175.328 0.075 0.000 1.422 248 H CA -1.915 54.187 56.048 0.089 0.000 1.261 248 H CB 0.688 30.515 29.762 0.108 0.000 1.595 248 H HN 0.084 nan 8.280 nan 0.000 0.529 249 P HA -0.170 nan 4.420 nan 0.000 0.217 249 P C 0.565 177.921 177.300 0.093 0.000 1.148 249 P CA 1.262 64.417 63.100 0.091 0.000 0.834 249 P CB 0.580 32.303 31.700 0.038 0.000 0.783 250 N N -1.162 117.591 118.700 0.090 0.000 2.291 250 N HA 0.052 4.792 4.740 0.001 0.000 0.244 250 N C -0.074 175.477 175.510 0.067 0.000 1.216 250 N CA -0.023 53.068 53.050 0.068 0.000 0.879 250 N CB 0.073 38.588 38.487 0.047 0.000 1.167 250 N HN 0.074 nan 8.380 nan 0.000 0.515 251 N N 1.582 120.337 118.700 0.092 0.000 2.727 251 N HA 0.107 4.847 4.740 0.001 0.000 0.252 251 N C 0.626 176.173 175.510 0.062 0.000 1.283 251 N CA -0.322 52.764 53.050 0.059 0.000 0.782 251 N CB 0.660 39.169 38.487 0.037 0.000 1.199 251 N HN -0.033 nan 8.380 nan 0.000 0.520 252 L N 2.841 124.102 121.223 0.062 0.000 2.127 252 L HA -0.033 4.307 4.340 0.001 0.000 0.211 252 L C 2.200 179.091 176.870 0.035 0.000 1.089 252 L CA 1.870 56.751 54.840 0.069 0.000 0.757 252 L CB -0.236 41.868 42.059 0.075 0.000 0.899 252 L HN 0.473 nan 8.230 nan 0.000 0.434 253 K N -1.065 119.338 120.400 0.006 0.000 2.009 253 K HA -0.171 4.149 4.320 0.001 0.000 0.210 253 K C 1.847 178.406 176.600 -0.069 0.000 1.049 253 K CA 2.199 58.472 56.287 -0.024 0.000 0.929 253 K CB -0.199 32.281 32.500 -0.032 0.000 0.714 253 K HN 0.285 nan 8.250 nan 0.000 0.440 254 V N 1.193 121.034 119.914 -0.121 0.000 2.427 254 V HA -0.194 3.926 4.120 0.001 0.000 0.248 254 V C 2.460 178.427 176.094 -0.212 0.000 1.051 254 V CA 1.808 63.962 62.300 -0.244 0.000 1.048 254 V CB -0.644 30.904 31.823 -0.458 0.000 0.666 254 V HN 0.515 nan 8.190 nan 0.000 0.456 255 A N -0.891 121.898 122.820 -0.052 0.000 1.883 255 A HA -0.270 4.051 4.320 0.001 0.000 0.217 255 A C 2.347 179.935 177.584 0.007 0.000 1.186 255 A CA 2.348 54.446 52.037 0.101 0.000 0.624 255 A CB -1.134 17.989 19.000 0.205 0.000 0.822 255 A HN 0.583 nan 8.150 nan 0.000 0.444 256 C N -0.848 118.452 119.300 -0.001 0.000 2.457 256 C HA -0.027 4.433 4.460 0.001 0.000 0.278 256 C C 2.629 177.589 174.990 -0.051 0.000 1.309 256 C CA 0.956 59.977 59.018 0.004 0.000 1.735 256 C CB -1.237 26.543 27.740 0.067 0.000 1.992 256 C HN 0.677 nan 8.230 nan 0.000 0.493 257 E N 0.824 120.966 120.200 -0.097 0.000 2.077 257 E HA -0.210 4.141 4.350 0.001 0.000 0.193 257 E C 2.183 178.664 176.600 -0.198 0.000 0.989 257 E CA 1.170 57.494 56.400 -0.127 0.000 0.800 257 E CB -0.093 29.522 29.700 -0.142 0.000 0.746 257 E HN 0.610 nan 8.360 nan 0.000 0.452 258 K N 0.058 120.254 120.400 -0.340 0.000 2.025 258 K HA -0.087 4.234 4.320 0.001 0.000 0.207 258 K C 2.339 178.713 176.600 -0.376 0.000 1.049 258 K CA 1.567 57.515 56.287 -0.564 0.000 0.933 258 K CB -0.165 31.572 32.500 -1.272 0.000 0.714 258 K HN 0.052 nan 8.250 nan 0.000 0.438 259 T N 1.165 115.573 114.554 -0.242 0.000 2.652 259 T HA -0.125 4.225 4.350 0.001 0.000 0.267 259 T C 2.034 176.693 174.700 -0.068 0.000 1.039 259 T CA 1.379 63.428 62.100 -0.085 0.000 1.153 259 T CB -0.248 68.476 68.868 -0.240 0.000 0.863 259 T HN -0.059 nan 8.240 nan 0.000 0.428 260 V N 1.414 121.314 119.914 -0.022 0.000 2.407 260 V HA -0.153 3.967 4.120 0.001 0.000 0.248 260 V C 2.706 178.806 176.094 0.009 0.000 1.055 260 V CA 1.681 64.026 62.300 0.075 0.000 1.049 260 V CB -0.724 31.167 31.823 0.113 0.000 0.662 260 V HN 0.434 nan 8.190 nan 0.000 0.455 261 S N 0.219 115.881 115.700 -0.063 0.000 2.368 261 S HA -0.155 4.315 4.470 0.001 0.000 0.225 261 S C 2.234 176.770 174.600 -0.107 0.000 1.030 261 S CA 1.385 59.505 58.200 -0.133 0.000 0.999 261 S CB -0.443 62.689 63.200 -0.113 0.000 0.844 261 S HN 0.657 nan 8.310 nan 0.000 0.459 262 A N 1.802 124.645 122.820 0.038 0.000 1.933 262 A HA -0.075 4.246 4.320 0.001 0.000 0.218 262 A C 2.122 179.758 177.584 0.085 0.000 1.175 262 A CA 1.326 53.454 52.037 0.150 0.000 0.628 262 A CB -0.523 18.582 19.000 0.175 0.000 0.814 262 A HN 0.355 nan 8.150 nan 0.000 0.444 263 M N -0.923 118.708 119.600 0.051 0.000 2.117 263 M HA -0.148 4.332 4.480 0.001 0.000 0.262 263 M C 2.156 178.450 176.300 -0.011 0.000 1.065 263 M CA 1.822 57.144 55.300 0.037 0.000 1.114 263 M CB -1.536 31.126 32.600 0.102 0.000 1.361 263 M HN 0.715 nan 8.290 nan 0.000 0.408 264 H N -0.151 118.841 119.070 -0.130 0.000 2.319 264 H HA -0.190 4.367 4.556 0.001 0.000 0.299 264 H C 1.916 177.141 175.328 -0.171 0.000 1.092 264 H CA 1.905 57.844 56.048 -0.181 0.000 1.302 264 H CB -0.078 29.520 29.762 -0.273 0.000 1.373 264 H HN 0.410 nan 8.280 nan 0.000 0.497 265 H N -0.209 118.912 119.070 0.084 0.000 2.353 265 H HA -0.078 4.479 4.556 0.001 0.000 0.300 265 H C 2.772 178.060 175.328 -0.067 0.000 1.090 265 H CA 1.266 57.325 56.048 0.018 0.000 1.327 265 H CB -0.362 29.440 29.762 0.068 0.000 1.383 265 H HN 0.210 nan 8.280 nan 0.000 0.508 266 V N 1.420 121.357 119.914 0.038 0.000 2.295 266 V HA -0.211 3.909 4.120 0.001 0.000 0.246 266 V C 2.823 178.818 176.094 -0.165 0.000 1.049 266 V CA 1.309 63.578 62.300 -0.051 0.000 1.024 266 V CB -0.635 31.150 31.823 -0.064 0.000 0.648 266 V HN 0.239 nan 8.190 nan 0.000 0.447 267 L N -0.615 120.453 121.223 -0.258 0.000 2.141 267 L HA -0.153 4.188 4.340 0.001 0.000 0.209 267 L C 2.767 179.494 176.870 -0.237 0.000 1.094 267 L CA 1.122 55.715 54.840 -0.411 0.000 0.763 267 L CB -0.641 41.140 42.059 -0.464 0.000 0.908 267 L HN 0.331 nan 8.230 nan 0.000 0.437 268 Q N 0.047 119.710 119.800 -0.228 0.000 2.046 268 Q HA -0.212 4.128 4.340 0.001 0.000 0.200 268 Q C 2.264 178.226 176.000 -0.062 0.000 0.975 268 Q CA 1.467 57.172 55.803 -0.163 0.000 0.836 268 Q CB -0.298 28.300 28.738 -0.234 0.000 0.896 268 Q HN 0.448 nan 8.270 nan 0.000 0.428 269 R N 0.082 120.553 120.500 -0.048 0.000 2.081 269 R HA -0.103 4.237 4.340 0.001 0.000 0.235 269 R C 2.074 178.372 176.300 -0.004 0.000 1.131 269 R CA 1.779 57.870 56.100 -0.014 0.000 0.960 269 R CB -0.066 30.230 30.300 -0.007 0.000 0.856 269 R HN 0.170 nan 8.270 nan 0.000 0.436 270 T N 1.269 115.807 114.554 -0.025 0.000 2.708 270 T HA -0.147 4.203 4.350 0.001 0.000 0.266 270 T C 1.700 176.474 174.700 0.123 0.000 1.037 270 T CA 1.379 63.498 62.100 0.031 0.000 1.146 270 T CB -0.230 68.617 68.868 -0.034 0.000 0.865 270 T HN 0.198 nan 8.240 nan 0.000 0.435 271 I N 1.055 121.718 120.570 0.155 0.000 2.286 271 I HA -0.084 4.086 4.170 0.001 0.000 0.248 271 I C 2.110 178.277 176.117 0.083 0.000 1.115 271 I CA 1.451 62.859 61.300 0.180 0.000 1.392 271 I CB -0.217 37.907 38.000 0.206 0.000 1.065 271 I HN 0.088 nan 8.210 nan 0.000 0.418 272 K N -0.585 119.845 120.400 0.050 0.000 2.057 272 K HA -0.166 4.155 4.320 0.001 0.000 0.207 272 K C 2.219 178.838 176.600 0.032 0.000 1.049 272 K CA 1.819 58.124 56.287 0.030 0.000 0.931 272 K CB -0.449 32.061 32.500 0.018 0.000 0.714 272 K HN 0.409 nan 8.250 nan 0.000 0.440 273 C N 0.457 119.780 119.300 0.039 0.000 2.440 273 C HA -0.017 4.444 4.460 0.001 0.000 0.278 273 C C 2.884 177.900 174.990 0.042 0.000 1.295 273 C CA 0.625 59.666 59.018 0.037 0.000 1.738 273 C CB -0.844 26.920 27.740 0.040 0.000 1.987 273 C HN 0.534 nan 8.230 nan 0.000 0.492 274 A N 0.900 123.755 122.820 0.057 0.000 1.877 274 A HA -0.216 4.105 4.320 0.001 0.000 0.216 274 A C 2.168 179.766 177.584 0.024 0.000 1.186 274 A CA 1.718 53.784 52.037 0.048 0.000 0.620 274 A CB -0.478 18.560 19.000 0.064 0.000 0.822 274 A HN 0.684 nan 8.150 nan 0.000 0.443 275 K N -0.442 119.971 120.400 0.023 0.000 2.097 275 K HA -0.041 4.280 4.320 0.001 0.000 0.206 275 K C 2.285 178.891 176.600 0.010 0.000 1.049 275 K CA 1.047 57.341 56.287 0.010 0.000 0.933 275 K CB -0.308 32.198 32.500 0.010 0.000 0.717 275 K HN 0.447 nan 8.250 nan 0.000 0.442 276 A N 1.695 124.524 122.820 0.015 0.000 1.933 276 A HA -0.155 4.165 4.320 0.001 0.000 0.218 276 A C 1.899 179.491 177.584 0.012 0.000 1.175 276 A CA 1.380 53.425 52.037 0.013 0.000 0.628 276 A CB -0.134 18.876 19.000 0.015 0.000 0.814 276 A HN 0.058 nan 8.150 nan 0.000 0.444 277 K N 0.308 120.717 120.400 0.016 0.000 2.167 277 K HA -0.054 4.266 4.320 0.001 0.000 0.203 277 K C 2.342 178.948 176.600 0.009 0.000 1.052 277 K CA 1.442 57.738 56.287 0.015 0.000 0.956 277 K CB -0.357 32.155 32.500 0.021 0.000 0.735 277 K HN 0.666 nan 8.250 nan 0.000 0.451 278 S N -0.484 115.219 115.700 0.005 0.000 2.436 278 S HA 0.101 4.572 4.470 0.001 0.000 0.228 278 S C 0.974 175.573 174.600 -0.003 0.000 1.014 278 S CA 0.543 58.742 58.200 -0.002 0.000 0.950 278 S CB -0.157 63.037 63.200 -0.010 0.000 0.784 278 S HN 0.392 nan 8.310 nan 0.000 0.504 279 G N 1.534 110.334 108.800 -0.000 0.000 2.662 279 G HA2 -0.027 3.934 3.960 0.001 0.000 0.686 279 G HA3 -0.027 3.934 3.960 0.001 0.000 0.686 279 G C -0.684 174.214 174.900 -0.003 0.000 1.271 279 G CA -0.442 44.658 45.100 -0.001 0.000 0.816 279 G HN 0.902 nan 8.290 nan 0.000 0.608 280 E N 0.086 120.285 120.200 -0.002 0.000 2.415 280 E HA 0.442 4.792 4.350 0.001 0.000 0.263 280 E C 1.497 178.093 176.600 -0.006 0.000 0.995 280 E CA 0.891 57.289 56.400 -0.004 0.000 0.915 280 E CB 0.702 30.400 29.700 -0.002 0.000 0.951 280 E HN 2.534 nan 8.360 nan 0.000 0.449 281 G N 2.177 110.972 108.800 -0.008 0.000 2.284 281 G HA2 -0.303 3.657 3.960 0.001 0.000 0.261 281 G HA3 -0.303 3.657 3.960 0.001 0.000 0.261 281 G C 0.204 175.095 174.900 -0.014 0.000 0.997 281 G CA 0.242 45.336 45.100 -0.010 0.000 0.621 281 G HN 0.636 nan 8.290 nan 0.000 0.534 282 V N 1.897 121.802 119.914 -0.014 0.000 2.465 282 V HA 0.433 4.554 4.120 0.001 0.000 0.279 282 V C 0.843 176.923 176.094 -0.024 0.000 1.045 282 V CA -0.474 61.815 62.300 -0.018 0.000 0.938 282 V CB 1.688 33.502 31.823 -0.015 0.000 0.986 282 V HN 0.439 nan 8.190 nan 0.000 0.467 283 K N 6.251 126.632 120.400 -0.032 0.000 2.379 283 K HA 0.243 4.563 4.320 0.001 0.000 0.284 283 K C -2.373 174.198 176.600 -0.049 0.000 1.044 283 K CA -1.235 55.025 56.287 -0.045 0.000 0.974 283 K CB 0.675 33.144 32.500 -0.052 0.000 0.962 283 K HN 0.392 nan 8.250 nan 0.000 0.474 284 P HA -0.059 nan 4.420 nan 0.000 0.266 284 P C -0.845 176.409 177.300 -0.076 0.000 1.195 284 P CA -0.070 62.997 63.100 -0.054 0.000 0.768 284 P CB 0.866 32.536 31.700 -0.050 0.000 0.838 285 S N 3.847 119.504 115.700 -0.072 0.000 2.652 285 S HA 0.354 4.824 4.470 0.001 0.000 0.270 285 S C -1.515 172.997 174.600 -0.147 0.000 1.243 285 S CA -1.135 57.002 58.200 -0.105 0.000 0.999 285 S CB 0.436 63.581 63.200 -0.092 0.000 0.973 285 S HN 0.291 nan 8.310 nan 0.000 0.544 286 P HA -0.137 nan 4.420 nan 0.000 0.217 286 P C 1.415 178.493 177.300 -0.371 0.000 1.148 286 P CA 1.859 64.773 63.100 -0.309 0.000 0.828 286 P CB -0.366 31.064 31.700 -0.449 0.000 0.783 287 A N 0.246 122.817 122.820 -0.416 0.000 1.930 287 A HA -0.196 4.124 4.320 0.001 0.000 0.217 287 A C 2.245 179.839 177.584 0.016 0.000 1.175 287 A CA 1.421 53.384 52.037 -0.123 0.000 0.627 287 A CB -1.235 17.786 19.000 0.035 0.000 0.815 287 A HN 0.242 nan 8.150 nan 0.000 0.443 288 Q N -0.769 119.023 119.800 -0.013 0.000 2.435 288 Q HA 0.196 4.536 4.340 0.001 0.000 0.207 288 Q C 1.186 177.223 176.000 0.061 0.000 0.956 288 Q CA 0.421 56.241 55.803 0.028 0.000 0.917 288 Q CB -0.031 28.711 28.738 0.007 0.000 0.997 288 Q HN 0.616 nan 8.270 nan 0.000 0.497 289 L N 0.725 121.982 121.223 0.058 0.000 2.628 289 L HA 0.093 4.433 4.340 0.001 0.000 0.229 289 L C 0.223 177.246 176.870 0.256 0.000 1.137 289 L CA -0.222 54.701 54.840 0.138 0.000 0.909 289 L CB 0.260 42.327 42.059 0.013 0.000 1.137 289 L HN 0.079 nan 8.230 nan 0.000 0.470 290 E N 1.677 122.014 120.200 0.228 0.000 2.452 290 E HA 0.054 4.405 4.350 0.001 0.000 0.261 290 E C 0.051 176.805 176.600 0.257 0.000 0.987 290 E CA 0.133 56.712 56.400 0.298 0.000 0.926 290 E CB 0.869 30.752 29.700 0.304 0.000 0.934 290 E HN 0.222 nan 8.360 nan 0.000 0.452 291 L N 3.397 124.762 121.223 0.236 0.000 2.559 291 L HA -0.083 4.258 4.340 0.001 0.000 0.282 291 L C 1.236 178.076 176.870 -0.050 0.000 1.232 291 L CA 0.346 55.208 54.840 0.038 0.000 0.885 291 L CB 0.121 42.147 42.059 -0.054 0.000 1.131 291 L HN 0.118 nan 8.230 nan 0.000 0.498 292 R N 3.541 123.994 120.500 -0.078 0.000 3.701 292 R HA 0.058 4.398 4.340 0.001 0.000 0.210 292 R C 0.668 176.858 176.300 -0.182 0.000 1.598 292 R CA -0.271 55.777 56.100 -0.087 0.000 1.427 292 R CB 0.037 30.319 30.300 -0.031 0.000 1.339 292 R HN 0.651 nan 8.270 nan 0.000 0.720 293 M N 1.095 120.449 119.600 -0.410 0.000 2.064 293 M HA -0.131 4.350 4.480 0.001 0.000 0.260 293 M C 1.664 177.806 176.300 -0.263 0.000 1.073 293 M CA 1.873 56.901 55.300 -0.453 0.000 1.124 293 M CB -0.309 31.640 32.600 -1.086 0.000 1.326 293 M HN 0.169 nan 8.290 nan 0.000 0.410 294 V N 0.279 119.966 119.914 -0.379 0.000 2.392 294 V HA -0.289 3.832 4.120 0.001 0.000 0.249 294 V C 2.184 178.238 176.094 -0.068 0.000 1.059 294 V CA 1.889 63.994 62.300 -0.325 0.000 1.051 294 V CB -0.903 30.752 31.823 -0.280 0.000 0.658 294 V HN 0.543 nan 8.190 nan 0.000 0.455 295 Q N -0.433 119.336 119.800 -0.051 0.000 2.436 295 Q HA -0.015 4.325 4.340 0.001 0.000 0.209 295 Q C 2.007 178.021 176.000 0.024 0.000 0.965 295 Q CA 0.970 56.771 55.803 -0.003 0.000 0.910 295 Q CB -0.164 28.569 28.738 -0.008 0.000 0.980 295 Q HN 0.515 nan 8.270 nan 0.000 0.491 296 S N -0.148 115.574 115.700 0.036 0.000 2.597 296 S HA 0.086 4.556 4.470 0.001 0.000 0.224 296 S C 1.263 175.929 174.600 0.110 0.000 0.955 296 S CA -0.282 57.953 58.200 0.059 0.000 0.933 296 S CB 0.147 63.371 63.200 0.041 0.000 0.788 296 S HN 0.304 nan 8.310 nan 0.000 0.488 297 K N 2.169 122.671 120.400 0.170 0.000 2.052 297 K HA -0.257 4.063 4.320 0.001 0.000 0.215 297 K C 1.677 178.330 176.600 0.088 0.000 1.053 297 K CA 1.606 58.008 56.287 0.191 0.000 0.934 297 K CB -0.065 32.577 32.500 0.237 0.000 0.717 297 K HN -0.028 nan 8.250 nan 0.000 0.450 298 K N 0.913 121.352 120.400 0.065 0.000 2.097 298 K HA -0.104 4.217 4.320 0.001 0.000 0.206 298 K C 1.699 178.318 176.600 0.032 0.000 1.049 298 K CA 1.753 58.063 56.287 0.038 0.000 0.933 298 K CB -0.206 32.305 32.500 0.018 0.000 0.717 298 K HN 0.301 nan 8.250 nan 0.000 0.442 299 D N -0.167 120.248 120.400 0.026 0.000 2.183 299 D HA -0.046 4.595 4.640 0.001 0.000 0.203 299 D C 1.787 178.157 176.300 0.116 0.000 0.969 299 D CA 0.801 54.814 54.000 0.022 0.000 0.842 299 D CB 0.036 40.843 40.800 0.011 0.000 0.957 299 D HN 0.184 nan 8.370 nan 0.000 0.484 300 I N 0.929 121.568 120.570 0.115 0.000 2.286 300 I HA -0.172 3.999 4.170 0.001 0.000 0.245 300 I C 2.166 178.394 176.117 0.184 0.000 1.104 300 I CA 0.884 62.268 61.300 0.141 0.000 1.397 300 I CB -0.072 37.968 38.000 0.067 0.000 1.072 300 I HN -0.078 nan 8.210 nan 0.000 0.417 301 E N -0.235 120.035 120.200 0.117 0.000 2.110 301 E HA -0.142 4.209 4.350 0.001 0.000 0.193 301 E C 0.861 177.609 176.600 0.246 0.000 0.988 301 E CA 1.059 57.536 56.400 0.129 0.000 0.804 301 E CB 0.089 29.824 29.700 0.059 0.000 0.745 301 E HN 0.175 nan 8.360 nan 0.000 0.458 302 S N 0.745 116.558 115.700 0.187 0.000 2.413 302 S HA 0.181 4.652 4.470 0.001 0.000 0.170 302 S C -2.800 171.843 174.600 0.072 0.000 1.294 302 S CA -1.388 56.904 58.200 0.153 0.000 1.201 302 S CB 0.736 63.995 63.200 0.097 0.000 1.328 302 S HN -0.095 nan 8.310 nan 0.000 0.418 303 P HA 0.289 nan 4.420 nan 0.000 0.276 303 P C -0.463 176.866 177.300 0.048 0.000 1.230 303 P CA -0.182 62.972 63.100 0.089 0.000 0.776 303 P CB 0.636 32.435 31.700 0.165 0.000 0.888 304 E N 2.448 122.693 120.200 0.075 0.000 2.344 304 E HA 0.148 4.498 4.350 0.001 0.000 0.270 304 E C 0.373 177.060 176.600 0.145 0.000 1.021 304 E CA -0.406 56.041 56.400 0.078 0.000 0.887 304 E CB 0.503 30.231 29.700 0.046 0.000 0.997 304 E HN 0.345 nan 8.360 nan 0.000 0.429 305 I N 4.090 124.667 120.570 0.012 0.000 2.505 305 I HA -0.079 4.091 4.170 0.001 0.000 0.287 305 I C 1.382 177.469 176.117 -0.051 0.000 1.104 305 I CA 0.305 61.579 61.300 -0.044 0.000 1.387 305 I CB -0.008 37.942 38.000 -0.084 0.000 1.404 305 I HN 0.280 nan 8.210 nan 0.000 0.528 306 V N 5.252 125.099 119.914 -0.111 0.000 3.477 306 V HA 0.276 4.397 4.120 0.001 0.000 0.297 306 V C 0.232 176.224 176.094 -0.170 0.000 1.433 306 V CA -0.139 62.057 62.300 -0.174 0.000 1.052 306 V CB 0.228 31.831 31.823 -0.366 0.000 0.895 306 V HN 0.471 nan 8.190 nan 0.000 0.438 307 V N -1.649 118.188 119.914 -0.129 0.000 2.876 307 V HA 0.684 4.805 4.120 0.001 0.000 0.312 307 V C -0.951 175.101 176.094 -0.069 0.000 1.085 307 V CA -0.616 61.633 62.300 -0.085 0.000 0.945 307 V CB 1.856 33.643 31.823 -0.060 0.000 1.017 307 V HN 0.400 nan 8.190 nan 0.000 0.428 308 Q N 2.441 122.207 119.800 -0.055 0.000 2.316 308 Q HA 0.786 5.127 4.340 0.001 0.000 0.264 308 Q C -0.351 175.624 176.000 -0.041 0.000 0.987 308 Q CA -0.645 55.127 55.803 -0.053 0.000 0.852 308 Q CB 2.024 30.731 28.738 -0.052 0.000 1.287 308 Q HN 1.301 nan 8.270 nan 0.000 0.448 309 A N 2.993 125.790 122.820 -0.038 0.000 2.328 309 A HA 0.439 4.760 4.320 0.001 0.000 0.284 309 A C -0.331 177.238 177.584 -0.025 0.000 1.160 309 A CA -0.232 51.791 52.037 -0.024 0.000 0.818 309 A CB 0.804 19.793 19.000 -0.018 0.000 1.087 309 A HN 0.723 nan 8.150 nan 0.000 0.504 310 T N 2.434 116.976 114.554 -0.021 0.000 2.771 310 T HA 0.391 4.741 4.350 0.001 0.000 0.291 310 T C 0.094 174.787 174.700 -0.013 0.000 0.954 310 T CA -0.206 61.881 62.100 -0.022 0.000 1.045 310 T CB 0.857 69.710 68.868 -0.026 0.000 0.917 310 T HN 0.395 nan 8.240 nan 0.000 0.484 311 V N 5.662 125.568 119.914 -0.012 0.000 2.488 311 V HA 0.193 4.313 4.120 0.001 0.000 0.277 311 V C 0.196 176.288 176.094 -0.004 0.000 1.046 311 V CA -0.612 61.684 62.300 -0.006 0.000 0.986 311 V CB 0.488 32.307 31.823 -0.007 0.000 0.989 311 V HN 0.584 nan 8.190 nan 0.000 0.475 312 L N 0.000 121.224 121.223 0.002 0.000 2.949 312 L HA 0.000 4.340 4.340 0.001 0.000 0.249 312 L CA 0.000 54.842 54.840 0.003 0.000 0.813 312 L CB 0.000 42.063 42.059 0.008 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502