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 2eh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKEIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMEMLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPREI LRVNV 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 V N 2.853 122.758 119.914 -0.013 0.000 3.206 2 V HA 0.890 5.010 4.120 0.000 0.000 0.305 2 V C -2.060 173.958 176.094 -0.127 0.000 1.257 2 V CA -0.755 61.502 62.300 -0.071 0.000 1.057 2 V CB 3.060 34.804 31.823 -0.132 0.000 1.075 2 V HN 0.864 nan 8.190 nan 0.000 0.443 3 L N 3.546 124.674 121.223 -0.159 0.000 2.362 3 L HA 0.702 5.042 4.340 0.000 0.000 0.275 3 L C -1.812 174.937 176.870 -0.202 0.000 0.998 3 L CA -0.098 54.650 54.840 -0.154 0.000 0.820 3 L CB 1.668 43.647 42.059 -0.133 0.000 1.270 3 L HN 0.636 nan 8.230 nan 0.000 0.415 4 Y N 4.711 125.012 120.300 0.001 0.000 2.341 4 Y HA 0.516 5.066 4.550 0.000 0.000 0.338 4 Y C -0.787 175.088 175.900 -0.041 0.000 0.965 4 Y CA -0.304 57.833 58.100 0.062 0.000 1.108 4 Y CB 1.440 39.933 38.460 0.055 0.000 1.180 4 Y HN 0.415 nan 8.280 nan 0.000 0.458 5 F N 4.741 124.855 119.950 0.274 0.000 2.371 5 F HA 0.480 5.007 4.527 0.000 0.000 0.363 5 F C -0.087 175.764 175.800 0.084 0.000 1.122 5 F CA -0.487 57.620 58.000 0.177 0.000 1.129 5 F CB 0.461 39.528 39.000 0.112 0.000 1.173 5 F HN 0.214 nan 8.300 nan 0.000 0.489 6 I N 3.050 123.701 120.570 0.136 0.000 2.418 6 I HA 0.401 4.571 4.170 0.000 0.000 0.287 6 I C 0.504 176.608 176.117 -0.021 0.000 1.008 6 I CA -0.755 60.572 61.300 0.046 0.000 1.104 6 I CB 1.668 39.674 38.000 0.010 0.000 1.264 6 I HN 0.637 nan 8.210 nan 0.000 0.438 7 G N 5.474 114.273 108.800 -0.003 0.000 2.444 7 G HA2 0.453 4.413 3.960 0.000 0.000 0.268 7 G HA3 0.453 4.413 3.960 0.000 0.000 0.268 7 G C 0.502 175.398 174.900 -0.008 0.000 1.203 7 G CA -0.386 44.707 45.100 -0.011 0.000 0.835 7 G HN 0.680 nan 8.290 nan 0.000 0.543 8 L N 1.434 122.648 121.223 -0.014 0.000 2.590 8 L HA 0.338 4.678 4.340 0.000 0.000 0.227 8 L C 1.470 178.364 176.870 0.041 0.000 1.099 8 L CA 0.714 55.562 54.840 0.014 0.000 0.872 8 L CB -0.473 41.601 42.059 0.025 0.000 1.088 8 L HN 0.954 nan 8.230 nan 0.000 0.479 9 G N -0.336 108.492 108.800 0.048 0.000 2.566 9 G HA2 -0.205 3.755 3.960 0.000 0.000 0.599 9 G HA3 -0.205 3.755 3.960 0.000 0.000 0.599 9 G C 0.128 175.079 174.900 0.086 0.000 1.292 9 G CA -0.383 44.758 45.100 0.068 0.000 0.922 9 G HN -0.031 nan 8.290 nan 0.000 0.514 10 L N -1.395 119.890 121.223 0.103 0.000 2.027 10 L HA 0.064 4.404 4.340 0.000 0.000 0.206 10 L C 2.340 179.330 176.870 0.200 0.000 1.074 10 L CA 2.225 57.144 54.840 0.131 0.000 0.745 10 L CB -0.279 41.847 42.059 0.112 0.000 0.898 10 L HN 0.616 nan 8.230 nan 0.000 0.433 11 Y N -0.289 120.029 120.300 0.030 0.000 2.769 11 Y HA 0.103 4.653 4.550 0.000 0.000 0.266 11 Y C 0.432 176.345 175.900 0.021 0.000 1.091 11 Y CA -0.332 57.782 58.100 0.022 0.000 1.272 11 Y CB 0.435 38.905 38.460 0.017 0.000 1.469 11 Y HN 0.340 nan 8.280 nan 0.000 0.475 12 D N -1.258 119.148 120.400 0.010 0.000 2.714 12 D HA 0.133 4.774 4.640 0.000 0.000 0.278 12 D C 0.702 176.999 176.300 -0.005 0.000 1.102 12 D CA -0.179 53.765 54.000 -0.093 0.000 1.108 12 D CB 0.161 40.914 40.800 -0.078 0.000 1.444 12 D HN 0.064 nan 8.370 nan 0.000 0.568 13 E N 0.351 120.541 120.200 -0.017 0.000 2.333 13 E HA -0.219 4.131 4.350 0.000 0.000 0.198 13 E C 1.107 177.719 176.600 0.020 0.000 1.007 13 E CA 0.891 57.296 56.400 0.009 0.000 0.845 13 E CB -0.252 29.447 29.700 -0.002 0.000 0.766 13 E HN 0.494 nan 8.360 nan 0.000 0.507 14 R N 0.476 120.991 120.500 0.026 0.000 2.313 14 R HA 0.043 4.383 4.340 0.000 0.000 0.199 14 R C 0.651 176.975 176.300 0.040 0.000 0.958 14 R CA 0.532 56.650 56.100 0.031 0.000 1.047 14 R CB 0.194 30.514 30.300 0.033 0.000 0.955 14 R HN 0.143 nan 8.270 nan 0.000 0.481 15 D N 0.811 121.242 120.400 0.052 0.000 2.349 15 D HA -0.002 4.638 4.640 0.000 0.000 0.224 15 D C 0.674 177.002 176.300 0.046 0.000 1.029 15 D CA 0.282 54.317 54.000 0.058 0.000 0.879 15 D CB 0.282 41.129 40.800 0.079 0.000 0.906 15 D HN 0.254 nan 8.370 nan 0.000 0.528 16 I N 1.686 122.277 120.570 0.035 0.000 2.720 16 I HA -0.008 4.162 4.170 0.000 0.000 0.287 16 I C 0.759 176.890 176.117 0.023 0.000 1.090 16 I CA -0.291 61.025 61.300 0.026 0.000 1.384 16 I CB 0.963 38.971 38.000 0.013 0.000 1.420 16 I HN -0.096 nan 8.210 nan 0.000 0.575 17 T N 3.201 117.769 114.554 0.023 0.000 2.828 17 T HA 0.167 4.517 4.350 0.000 0.000 0.290 17 T C 1.210 175.914 174.700 0.006 0.000 1.019 17 T CA -0.777 61.336 62.100 0.022 0.000 1.031 17 T CB 1.511 70.400 68.868 0.034 0.000 1.001 17 T HN 0.442 nan 8.240 nan 0.000 0.531 18 V N 1.608 121.524 119.914 0.004 0.000 2.332 18 V HA -0.156 3.964 4.120 0.000 0.000 0.248 18 V C 2.851 178.933 176.094 -0.020 0.000 1.055 18 V CA 2.280 64.576 62.300 -0.007 0.000 1.038 18 V CB -0.966 30.855 31.823 -0.003 0.000 0.651 18 V HN 1.045 nan 8.190 nan 0.000 0.450 19 K N 0.352 120.742 120.400 -0.015 0.000 2.044 19 K HA -0.196 4.124 4.320 0.000 0.000 0.210 19 K C 2.148 178.708 176.600 -0.067 0.000 1.049 19 K CA 1.972 58.239 56.287 -0.033 0.000 0.927 19 K CB -0.697 31.799 32.500 -0.008 0.000 0.713 19 K HN 0.484 nan 8.250 nan 0.000 0.443 20 G N 1.333 110.105 108.800 -0.048 0.000 2.422 20 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 20 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 20 G C 1.396 176.249 174.900 -0.078 0.000 1.146 20 G CA 0.763 45.821 45.100 -0.069 0.000 0.769 20 G HN 0.305 nan 8.290 nan 0.000 0.547 21 L N 0.836 122.028 121.223 -0.052 0.000 2.005 21 L HA 0.036 4.376 4.340 0.000 0.000 0.207 21 L C 2.688 179.518 176.870 -0.067 0.000 1.072 21 L CA 2.089 56.900 54.840 -0.048 0.000 0.744 21 L CB -0.853 41.189 42.059 -0.029 0.000 0.895 21 L HN 0.375 nan 8.230 nan 0.000 0.433 22 E N -0.299 119.859 120.200 -0.070 0.000 2.085 22 E HA -0.261 4.089 4.350 0.000 0.000 0.194 22 E C 2.300 178.829 176.600 -0.118 0.000 0.994 22 E CA 1.840 58.193 56.400 -0.078 0.000 0.801 22 E CB -0.306 29.354 29.700 -0.067 0.000 0.743 22 E HN 0.572 nan 8.360 nan 0.000 0.453 23 I N 1.185 121.648 120.570 -0.178 0.000 2.202 23 I HA -0.238 3.932 4.170 0.000 0.000 0.242 23 I C 2.652 178.620 176.117 -0.249 0.000 1.091 23 I CA 0.862 61.981 61.300 -0.302 0.000 1.368 23 I CB -0.371 37.303 38.000 -0.544 0.000 1.058 23 I HN 0.065 nan 8.210 nan 0.000 0.410 24 A N 0.851 123.562 122.820 -0.182 0.000 1.908 24 A HA -0.263 4.057 4.320 0.000 0.000 0.218 24 A C 2.294 179.834 177.584 -0.073 0.000 1.181 24 A CA 1.801 53.776 52.037 -0.104 0.000 0.627 24 A CB -0.548 18.413 19.000 -0.066 0.000 0.818 24 A HN 0.322 nan 8.150 nan 0.000 0.445 25 K N -0.686 119.670 120.400 -0.073 0.000 2.152 25 K HA -0.115 4.205 4.320 0.000 0.000 0.206 25 K C 1.014 177.580 176.600 -0.058 0.000 1.048 25 K CA 1.290 57.542 56.287 -0.057 0.000 0.933 25 K CB -0.030 32.438 32.500 -0.053 0.000 0.721 25 K HN 0.152 nan 8.250 nan 0.000 0.447 26 K N 0.184 120.543 120.400 -0.068 0.000 2.410 26 K HA 0.110 4.430 4.320 0.000 0.000 0.200 26 K C -0.100 176.480 176.600 -0.033 0.000 1.023 26 K CA 0.005 56.260 56.287 -0.053 0.000 1.149 26 K CB -0.136 32.331 32.500 -0.055 0.000 0.859 26 K HN 0.082 nan 8.250 nan 0.000 0.514 27 C N 1.424 120.708 119.300 -0.026 0.000 2.466 27 C HA 0.199 4.659 4.460 0.000 0.000 0.379 27 C C 1.817 176.791 174.990 -0.026 0.000 1.251 27 C CA -0.747 58.286 59.018 0.024 0.000 2.263 27 C CB 0.794 28.579 27.740 0.075 0.000 2.511 27 C HN 0.492 nan 8.230 nan 0.000 0.573 28 D N 0.029 120.410 120.400 -0.031 0.000 2.123 28 D HA -0.011 4.629 4.640 0.000 0.000 0.200 28 D C -0.294 175.758 176.300 -0.414 0.000 0.976 28 D CA 1.722 55.588 54.000 -0.223 0.000 0.831 28 D CB 0.115 40.795 40.800 -0.201 0.000 0.974 28 D HN 0.617 nan 8.370 nan 0.000 0.469 29 Y N -0.407 119.904 120.300 0.018 0.000 2.425 29 Y HA 0.429 4.979 4.550 0.000 0.000 0.344 29 Y C -0.273 175.616 175.900 -0.019 0.000 0.969 29 Y CA -0.919 57.159 58.100 -0.037 0.000 1.052 29 Y CB 2.410 40.885 38.460 0.025 0.000 1.215 29 Y HN -0.406 nan 8.280 nan 0.000 0.451 30 V N 4.676 124.587 119.914 -0.005 0.000 2.443 30 V HA 0.447 4.567 4.120 0.000 0.000 0.293 30 V C -0.884 175.142 176.094 -0.113 0.000 1.021 30 V CA -0.955 61.357 62.300 0.020 0.000 0.848 30 V CB 0.798 32.624 31.823 0.006 0.000 0.998 30 V HN 0.524 nan 8.190 nan 0.000 0.424 31 F N 2.435 122.465 119.950 0.134 0.000 2.541 31 F HA 0.942 5.469 4.527 0.000 0.000 0.331 31 F C 0.478 176.358 175.800 0.132 0.000 1.057 31 F CA -0.480 57.627 58.000 0.179 0.000 0.975 31 F CB 2.083 41.231 39.000 0.245 0.000 1.246 31 F HN 0.609 nan 8.300 nan 0.000 0.484 32 A N 1.090 124.094 122.820 0.307 0.000 2.601 32 A HA 0.729 5.049 4.320 0.000 0.000 0.291 32 A C -1.771 175.758 177.584 -0.092 0.000 1.075 32 A CA -0.847 51.109 52.037 -0.133 0.000 0.671 32 A CB 1.760 20.652 19.000 -0.181 0.000 1.277 32 A HN 0.750 nan 8.150 nan 0.000 0.417 33 E N -0.707 119.184 120.200 -0.515 0.000 2.314 33 E HA 0.751 5.101 4.350 0.000 0.000 0.272 33 E C -1.574 174.632 176.600 -0.657 0.000 0.884 33 E CA -0.536 55.725 56.400 -0.231 0.000 0.753 33 E CB 1.346 31.022 29.700 -0.040 0.000 1.213 33 E HN 0.358 nan 8.360 nan 0.000 0.432 34 F N 1.979 121.982 119.950 0.089 0.000 2.790 34 F HA 0.242 4.769 4.527 0.000 0.000 0.371 34 F C -0.311 175.585 175.800 0.159 0.000 1.293 34 F CA -0.622 57.416 58.000 0.064 0.000 1.205 34 F CB 0.365 39.414 39.000 0.081 0.000 1.047 34 F HN 0.623 nan 8.300 nan 0.000 0.510 35 Y N -2.690 117.739 120.300 0.216 0.000 2.430 35 Y HA 0.205 4.755 4.550 0.000 0.000 0.248 35 Y C 1.817 177.808 175.900 0.152 0.000 1.108 35 Y CA 0.507 58.724 58.100 0.194 0.000 1.264 35 Y CB -0.885 37.674 38.460 0.166 0.000 1.172 35 Y HN 0.044 nan 8.280 nan 0.000 0.520 36 T N -2.650 111.783 114.554 -0.202 0.000 3.067 36 T HA 0.302 4.652 4.350 0.000 0.000 0.257 36 T C 0.641 175.347 174.700 0.010 0.000 1.105 36 T CA 0.606 62.637 62.100 -0.115 0.000 1.104 36 T CB -0.095 68.606 68.868 -0.278 0.000 0.925 36 T HN 0.252 nan 8.240 nan 0.000 0.498 37 S N -0.592 115.146 115.700 0.063 0.000 2.615 37 S HA 0.575 5.045 4.470 0.000 0.000 0.268 37 S C -2.476 172.202 174.600 0.130 0.000 1.146 37 S CA -0.970 57.292 58.200 0.103 0.000 0.818 37 S CB 1.243 64.485 63.200 0.071 0.000 1.111 37 S HN 0.391 nan 8.310 nan 0.000 0.465 38 L N 2.782 124.049 121.223 0.074 0.000 2.305 38 L HA 0.668 5.008 4.340 0.000 0.000 0.284 38 L C -0.690 176.179 176.870 -0.003 0.000 1.013 38 L CA -0.074 54.752 54.840 -0.023 0.000 0.819 38 L CB 0.984 42.860 42.059 -0.306 0.000 1.227 38 L HN 0.802 nan 8.230 nan 0.000 0.417 39 M N 5.625 125.229 119.600 0.007 0.000 3.117 39 M HA 0.273 4.753 4.480 0.000 0.000 0.292 39 M C 1.323 177.517 176.300 -0.177 0.000 1.357 39 M CA -0.289 54.992 55.300 -0.030 0.000 1.463 39 M CB 1.035 33.651 32.600 0.026 0.000 1.105 39 M HN 0.887 nan 8.290 nan 0.000 0.553 40 A N 1.355 124.075 122.820 -0.168 0.000 2.139 40 A HA -0.053 4.267 4.320 0.000 0.000 0.221 40 A C 1.783 179.064 177.584 -0.505 0.000 1.159 40 A CA 1.864 53.774 52.037 -0.212 0.000 0.662 40 A CB -0.511 18.523 19.000 0.057 0.000 0.796 40 A HN 0.852 nan 8.150 nan 0.000 0.463 41 G N -2.448 105.681 108.800 -1.118 0.000 3.393 41 G HA2 0.410 4.370 3.960 0.000 0.000 0.255 41 G HA3 0.410 4.370 3.960 0.000 0.000 0.255 41 G C 0.269 174.862 174.900 -0.511 0.000 1.097 41 G CA 0.830 45.222 45.100 -1.179 0.000 0.780 41 G HN 0.428 nan 8.290 nan 0.000 0.540 42 T N -0.543 113.799 114.554 -0.353 0.000 2.696 42 T HA 0.683 5.033 4.350 0.000 0.000 0.291 42 T C -0.771 173.812 174.700 -0.194 0.000 1.095 42 T CA 0.263 62.234 62.100 -0.215 0.000 1.026 42 T CB 1.762 70.533 68.868 -0.162 0.000 1.390 42 T HN 0.297 nan 8.240 nan 0.000 0.513 43 T N -0.028 114.425 114.554 -0.169 0.000 2.864 43 T HA 0.497 4.847 4.350 0.000 0.000 0.299 43 T C 0.815 175.394 174.700 -0.201 0.000 1.166 43 T CA -0.666 61.322 62.100 -0.186 0.000 1.007 43 T CB 1.197 69.990 68.868 -0.125 0.000 1.219 43 T HN 0.408 nan 8.240 nan 0.000 0.506 44 L N 2.010 123.086 121.223 -0.244 0.000 2.079 44 L HA 0.195 4.535 4.340 0.000 0.000 0.210 44 L C 2.440 179.258 176.870 -0.088 0.000 1.081 44 L CA 2.782 57.503 54.840 -0.198 0.000 0.752 44 L CB -1.294 40.662 42.059 -0.172 0.000 0.896 44 L HN 0.995 nan 8.230 nan 0.000 0.433 45 G N -0.675 108.077 108.800 -0.079 0.000 2.459 45 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 45 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 45 G C 1.745 176.620 174.900 -0.042 0.000 1.183 45 G CA 0.858 45.928 45.100 -0.050 0.000 0.776 45 G HN 0.416 nan 8.290 nan 0.000 0.552 46 R N -0.101 120.368 120.500 -0.053 0.000 2.105 46 R HA 0.008 4.349 4.340 0.000 0.000 0.239 46 R C 2.617 178.901 176.300 -0.027 0.000 1.135 46 R CA 1.176 57.251 56.100 -0.041 0.000 0.967 46 R CB -0.415 29.854 30.300 -0.052 0.000 0.861 46 R HN 0.416 nan 8.270 nan 0.000 0.442 47 I N 0.810 121.365 120.570 -0.024 0.000 2.142 47 I HA -0.301 3.869 4.170 0.000 0.000 0.240 47 I C 2.498 178.620 176.117 0.008 0.000 1.078 47 I CA 1.447 62.752 61.300 0.009 0.000 1.343 47 I CB -0.428 37.606 38.000 0.056 0.000 1.046 47 I HN 0.220 nan 8.210 nan 0.000 0.405 48 Q N 0.697 120.499 119.800 0.003 0.000 2.096 48 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 48 Q C 2.284 178.277 176.000 -0.012 0.000 0.982 48 Q CA 1.761 57.563 55.803 -0.002 0.000 0.850 48 Q CB -0.177 28.557 28.738 -0.007 0.000 0.901 48 Q HN 0.400 nan 8.270 nan 0.000 0.422 49 K N 0.527 120.917 120.400 -0.015 0.000 2.057 49 K HA -0.186 4.134 4.320 0.000 0.000 0.207 49 K C 2.040 178.631 176.600 -0.015 0.000 1.049 49 K CA 0.952 57.229 56.287 -0.017 0.000 0.931 49 K CB -0.102 32.387 32.500 -0.018 0.000 0.714 49 K HN 0.110 nan 8.250 nan 0.000 0.440 50 L N 1.274 122.489 121.223 -0.012 0.000 2.141 50 L HA -0.054 4.286 4.340 0.000 0.000 0.209 50 L C 1.857 178.719 176.870 -0.014 0.000 1.094 50 L CA 1.486 56.319 54.840 -0.011 0.000 0.763 50 L CB -0.060 41.995 42.059 -0.007 0.000 0.908 50 L HN 0.237 nan 8.230 nan 0.000 0.437 51 I N -0.915 119.647 120.570 -0.013 0.000 2.852 51 I HA 0.103 4.273 4.170 0.000 0.000 0.264 51 I C 1.512 177.614 176.117 -0.025 0.000 1.179 51 I CA 0.750 62.039 61.300 -0.019 0.000 1.480 51 I CB -0.380 37.613 38.000 -0.013 0.000 1.111 51 I HN 0.456 nan 8.210 nan 0.000 0.441 52 G N 2.065 110.850 108.800 -0.024 0.000 2.160 52 G HA2 -0.208 3.753 3.960 0.000 0.000 0.244 52 G HA3 -0.208 3.753 3.960 0.000 0.000 0.244 52 G C 0.011 174.889 174.900 -0.036 0.000 1.022 52 G CA 0.020 45.103 45.100 -0.029 0.000 0.741 52 G HN 0.238 nan 8.290 nan 0.000 0.508 53 K N -0.496 119.884 120.400 -0.034 0.000 2.509 53 K HA 0.496 4.816 4.320 0.000 0.000 0.266 53 K C -0.521 176.057 176.600 -0.037 0.000 0.987 53 K CA -0.911 55.349 56.287 -0.044 0.000 0.868 53 K CB 1.947 34.418 32.500 -0.048 0.000 1.421 53 K HN 0.280 nan 8.250 nan 0.000 0.444 54 E N 1.751 121.922 120.200 -0.048 0.000 2.200 54 E HA 0.321 4.672 4.350 0.000 0.000 0.283 54 E C -0.799 175.772 176.600 -0.049 0.000 1.015 54 E CA -0.406 55.970 56.400 -0.040 0.000 0.819 54 E CB 0.684 30.358 29.700 -0.044 0.000 1.081 54 E HN 0.351 nan 8.360 nan 0.000 0.397 55 I N 4.863 125.421 120.570 -0.021 0.000 2.330 55 I HA 0.281 4.451 4.170 0.000 0.000 0.289 55 I C 0.229 176.344 176.117 -0.004 0.000 1.001 55 I CA -0.644 60.649 61.300 -0.012 0.000 1.193 55 I CB 1.347 39.387 38.000 0.067 0.000 1.345 55 I HN 0.403 nan 8.210 nan 0.000 0.461 56 R N 6.551 126.994 120.500 -0.095 0.000 2.220 56 R HA 0.384 4.724 4.340 0.000 0.000 0.340 56 R C -1.030 175.357 176.300 0.145 0.000 1.076 56 R CA -0.439 55.641 56.100 -0.033 0.000 0.920 56 R CB 0.615 30.799 30.300 -0.192 0.000 1.062 56 R HN 0.457 nan 8.270 nan 0.000 0.469 57 V N 6.859 126.892 119.914 0.198 0.000 2.555 57 V HA 0.140 4.260 4.120 0.000 0.000 0.286 57 V C 0.599 176.873 176.094 0.299 0.000 1.044 57 V CA -0.082 62.394 62.300 0.293 0.000 1.026 57 V CB 1.027 33.046 31.823 0.327 0.000 0.981 57 V HN 0.663 nan 8.190 nan 0.000 0.480 58 L N 4.230 125.672 121.223 0.363 0.000 2.334 58 L HA 0.610 4.950 4.340 0.000 0.000 0.270 58 L C 0.560 177.640 176.870 0.351 0.000 1.018 58 L CA -0.351 54.696 54.840 0.345 0.000 0.811 58 L CB 2.117 44.413 42.059 0.395 0.000 1.271 58 L HN 0.790 nan 8.230 nan 0.000 0.443 59 S N 0.387 116.225 115.700 0.230 0.000 2.730 59 S HA 0.335 4.805 4.470 0.000 0.000 0.284 59 S C 0.845 175.413 174.600 -0.055 0.000 1.153 59 S CA -0.697 57.570 58.200 0.113 0.000 0.995 59 S CB 1.650 64.872 63.200 0.036 0.000 1.058 59 S HN 0.718 nan 8.310 nan 0.000 0.552 60 R N 0.416 120.581 120.500 -0.559 0.000 2.091 60 R HA -0.150 4.190 4.340 0.000 0.000 0.238 60 R C 2.134 178.294 176.300 -0.234 0.000 1.136 60 R CA 1.904 57.490 56.100 -0.857 0.000 0.959 60 R CB -0.500 29.209 30.300 -0.984 0.000 0.856 60 R HN 0.923 nan 8.270 nan 0.000 0.437 61 E N 0.134 120.246 120.200 -0.147 0.000 2.072 61 E HA -0.191 4.159 4.350 0.000 0.000 0.191 61 E C 1.280 177.879 176.600 -0.002 0.000 0.985 61 E CA 1.584 57.949 56.400 -0.058 0.000 0.801 61 E CB 0.031 29.704 29.700 -0.046 0.000 0.750 61 E HN 0.391 nan 8.360 nan 0.000 0.452 62 D N 0.041 120.457 120.400 0.027 0.000 2.123 62 D HA -0.150 4.490 4.640 0.000 0.000 0.196 62 D C 2.066 178.421 176.300 0.093 0.000 0.992 62 D CA 1.120 55.154 54.000 0.058 0.000 0.833 62 D CB -0.038 40.816 40.800 0.090 0.000 0.954 62 D HN 0.148 nan 8.370 nan 0.000 0.455 63 V N 1.638 121.646 119.914 0.158 0.000 2.255 63 V HA -0.183 3.937 4.120 0.000 0.000 0.243 63 V C 2.328 178.508 176.094 0.143 0.000 1.038 63 V CA 1.531 63.970 62.300 0.231 0.000 1.008 63 V CB -0.503 31.541 31.823 0.367 0.000 0.645 63 V HN 0.147 nan 8.190 nan 0.000 0.449 64 E N -0.021 120.235 120.200 0.094 0.000 2.204 64 E HA -0.145 4.205 4.350 0.000 0.000 0.195 64 E C 2.034 178.650 176.600 0.027 0.000 0.990 64 E CA 1.184 57.611 56.400 0.044 0.000 0.821 64 E CB -0.054 29.656 29.700 0.016 0.000 0.750 64 E HN 0.530 nan 8.360 nan 0.000 0.477 65 L N -0.732 120.508 121.223 0.028 0.000 2.467 65 L HA 0.111 4.451 4.340 0.000 0.000 0.213 65 L C 0.889 177.771 176.870 0.021 0.000 1.053 65 L CA 0.423 55.272 54.840 0.015 0.000 0.847 65 L CB 0.194 42.253 42.059 -0.000 0.000 1.075 65 L HN -0.051 nan 8.230 nan 0.000 0.479 66 N N -0.989 117.729 118.700 0.029 0.000 2.282 66 N HA 0.082 4.822 4.740 0.000 0.000 0.240 66 N C 0.942 176.439 175.510 -0.021 0.000 1.182 66 N CA -0.202 52.848 53.050 0.000 0.000 0.874 66 N CB 0.403 38.878 38.487 -0.021 0.000 1.126 66 N HN 0.008 nan 8.380 nan 0.000 0.516 67 F N 2.895 122.762 119.950 -0.138 0.000 2.091 67 F HA -0.240 4.287 4.527 0.000 0.000 0.299 67 F C 2.477 178.141 175.800 -0.226 0.000 1.103 67 F CA 1.642 59.505 58.000 -0.228 0.000 1.228 67 F CB 0.200 39.065 39.000 -0.225 0.000 0.984 67 F HN 0.183 nan 8.300 nan 0.000 0.477 68 E N -0.342 119.852 120.200 -0.010 0.000 2.418 68 E HA -0.175 4.175 4.350 0.000 0.000 0.197 68 E C 1.110 177.624 176.600 -0.144 0.000 1.026 68 E CA 1.392 57.742 56.400 -0.083 0.000 0.862 68 E CB -1.046 28.654 29.700 -0.000 0.000 0.799 68 E HN 0.627 nan 8.360 nan 0.000 0.518 69 N N 0.023 118.635 118.700 -0.147 0.000 2.414 69 N HA 0.202 4.942 4.740 0.000 0.000 0.177 69 N C 1.819 177.221 175.510 -0.180 0.000 1.062 69 N CA 0.173 53.145 53.050 -0.130 0.000 0.890 69 N CB 0.398 38.837 38.487 -0.080 0.000 1.070 69 N HN 0.077 nan 8.380 nan 0.000 0.454 70 I N -0.120 120.290 120.570 -0.266 0.000 2.681 70 I HA -0.034 4.136 4.170 0.000 0.000 0.247 70 I C 1.772 177.563 176.117 -0.544 0.000 1.091 70 I CA 0.590 61.703 61.300 -0.311 0.000 1.442 70 I CB 0.004 37.841 38.000 -0.272 0.000 1.219 70 I HN -0.089 nan 8.210 nan 0.000 0.451 71 V N 1.172 120.527 119.914 -0.931 0.000 2.374 71 V HA -0.102 4.018 4.120 0.000 0.000 0.241 71 V C 2.349 177.999 176.094 -0.741 0.000 1.034 71 V CA 1.093 62.656 62.300 -1.229 0.000 1.037 71 V CB -0.414 30.255 31.823 -1.924 0.000 0.682 71 V HN 0.296 nan 8.190 nan 0.000 0.463 72 L N 0.070 120.918 121.223 -0.625 0.000 2.079 72 L HA -0.139 4.201 4.340 0.000 0.000 0.210 72 L C -0.006 176.731 176.870 -0.221 0.000 1.081 72 L CA 1.763 56.404 54.840 -0.331 0.000 0.752 72 L CB -2.031 39.906 42.059 -0.204 0.000 0.896 72 L HN 0.361 nan 8.230 nan 0.000 0.433 73 P HA -0.192 nan 4.420 nan 0.000 0.214 73 P C 1.983 179.199 177.300 -0.140 0.000 1.163 73 P CA 1.381 64.391 63.100 -0.150 0.000 0.883 73 P CB 0.044 31.657 31.700 -0.145 0.000 0.788 74 L N -1.243 119.864 121.223 -0.193 0.000 2.127 74 L HA -0.176 4.164 4.340 0.000 0.000 0.211 74 L C 2.324 179.155 176.870 -0.066 0.000 1.089 74 L CA 1.426 56.154 54.840 -0.187 0.000 0.757 74 L CB -1.048 40.789 42.059 -0.370 0.000 0.899 74 L HN -0.028 nan 8.230 nan 0.000 0.434 75 A N -0.237 122.529 122.820 -0.090 0.000 2.119 75 A HA -0.135 4.185 4.320 0.000 0.000 0.217 75 A C 2.208 179.778 177.584 -0.023 0.000 1.153 75 A CA 0.984 52.995 52.037 -0.044 0.000 0.692 75 A CB -0.232 18.712 19.000 -0.092 0.000 0.799 75 A HN 0.326 nan 8.150 nan 0.000 0.458 76 K N -0.422 119.957 120.400 -0.035 0.000 2.288 76 K HA -0.041 4.279 4.320 0.000 0.000 0.201 76 K C 0.360 176.962 176.600 0.003 0.000 1.048 76 K CA 1.221 57.496 56.287 -0.019 0.000 0.956 76 K CB 0.064 32.547 32.500 -0.029 0.000 0.746 76 K HN 0.562 nan 8.250 nan 0.000 0.461 77 E N 0.014 120.226 120.200 0.019 0.000 2.945 77 E HA 0.168 4.518 4.350 0.000 0.000 0.196 77 E C -0.833 175.811 176.600 0.073 0.000 0.965 77 E CA -0.163 56.260 56.400 0.038 0.000 1.270 77 E CB 0.632 30.352 29.700 0.034 0.000 1.045 77 E HN 0.132 nan 8.360 nan 0.000 0.474 78 N N 0.502 119.256 118.700 0.090 0.000 2.927 78 N HA 0.174 4.914 4.740 0.000 0.000 0.248 78 N C -1.656 173.930 175.510 0.126 0.000 1.443 78 N CA -0.637 52.498 53.050 0.141 0.000 0.870 78 N CB 1.712 40.378 38.487 0.297 0.000 1.444 78 N HN -0.109 nan 8.380 nan 0.000 0.519 79 D N 0.621 121.103 120.400 0.137 0.000 2.347 79 D HA 0.405 5.045 4.640 0.000 0.000 0.235 79 D C -0.596 175.829 176.300 0.208 0.000 1.149 79 D CA 0.060 54.151 54.000 0.151 0.000 0.850 79 D CB 1.056 41.952 40.800 0.161 0.000 1.061 79 D HN 0.058 nan 8.370 nan 0.000 0.487 80 V N 1.595 121.629 119.914 0.200 0.000 2.581 80 V HA 0.838 4.958 4.120 0.000 0.000 0.303 80 V C 0.079 176.322 176.094 0.249 0.000 1.041 80 V CA -0.934 61.514 62.300 0.247 0.000 0.907 80 V CB 1.782 33.717 31.823 0.186 0.000 0.994 80 V HN 0.603 nan 8.190 nan 0.000 0.442 81 A N 3.680 126.668 122.820 0.280 0.000 2.365 81 A HA 0.871 5.191 4.320 0.000 0.000 0.318 81 A C -1.394 176.367 177.584 0.294 0.000 1.091 81 A CA -0.411 51.774 52.037 0.247 0.000 0.763 81 A CB 1.284 20.386 19.000 0.170 0.000 1.248 81 A HN 0.783 nan 8.150 nan 0.000 0.442 82 F N 3.548 123.502 119.950 0.007 0.000 2.434 82 F HA 0.604 5.131 4.527 0.000 0.000 0.355 82 F C -1.019 174.766 175.800 -0.024 0.000 1.115 82 F CA -1.246 56.752 58.000 -0.003 0.000 1.010 82 F CB 0.825 39.752 39.000 -0.122 0.000 1.234 82 F HN 0.470 nan 8.300 nan 0.000 0.439 83 L N 5.169 126.140 121.223 -0.420 0.000 2.357 83 L HA 0.738 5.078 4.340 0.000 0.000 0.273 83 L C 0.203 176.598 176.870 -0.792 0.000 1.080 83 L CA -0.646 53.923 54.840 -0.451 0.000 0.803 83 L CB 1.612 43.527 42.059 -0.240 0.000 1.174 83 L HN 0.709 nan 8.230 nan 0.000 0.443 84 T N -0.389 113.832 114.554 -0.555 0.000 2.894 84 T HA 0.571 4.921 4.350 0.000 0.000 0.309 84 T C -2.928 171.604 174.700 -0.280 0.000 1.208 84 T CA -2.069 59.714 62.100 -0.527 0.000 1.016 84 T CB 2.285 70.918 68.868 -0.391 0.000 1.192 84 T HN 0.186 nan 8.240 nan 0.000 0.491 85 P HA 0.449 nan 4.420 nan 0.000 0.272 85 P C 1.205 178.497 177.300 -0.013 0.000 1.230 85 P CA 1.255 64.328 63.100 -0.046 0.000 0.788 85 P CB 0.087 31.798 31.700 0.018 0.000 0.949 86 G N 1.534 110.355 108.800 0.034 0.000 2.614 86 G HA2 -0.249 3.711 3.960 0.000 0.000 0.303 86 G HA3 -0.249 3.711 3.960 0.000 0.000 0.303 86 G C -0.455 174.475 174.900 0.050 0.000 1.270 86 G CA 0.157 45.290 45.100 0.056 0.000 0.988 86 G HN 0.680 nan 8.290 nan 0.000 0.551 87 D N 1.770 122.211 120.400 0.069 0.000 2.198 87 D HA 0.366 5.006 4.640 0.000 0.000 0.245 87 D C -0.434 175.904 176.300 0.063 0.000 1.079 87 D CA -1.316 52.737 54.000 0.089 0.000 0.854 87 D CB 1.719 42.597 40.800 0.130 0.000 1.148 87 D HN 0.090 nan 8.370 nan 0.000 0.456 88 P HA -0.126 nan 4.420 nan 0.000 0.217 88 P C 1.354 178.728 177.300 0.123 0.000 1.148 88 P CA 0.956 64.114 63.100 0.096 0.000 0.828 88 P CB 0.411 32.170 31.700 0.099 0.000 0.783 89 L N -1.468 119.780 121.223 0.041 0.000 2.585 89 L HA 0.140 4.480 4.340 0.000 0.000 0.226 89 L C 0.759 177.589 176.870 -0.066 0.000 1.113 89 L CA -0.130 54.698 54.840 -0.021 0.000 0.876 89 L CB 0.090 42.125 42.059 -0.040 0.000 1.072 89 L HN -0.279 nan 8.230 nan 0.000 0.468 90 V N 1.622 121.504 119.914 -0.054 0.000 2.408 90 V HA 0.378 4.498 4.120 0.000 0.000 0.267 90 V C 1.081 177.051 176.094 -0.207 0.000 1.047 90 V CA 0.008 62.237 62.300 -0.118 0.000 0.937 90 V CB 0.640 32.436 31.823 -0.044 0.000 0.999 90 V HN 0.428 nan 8.190 nan 0.000 0.472 91 A N 3.751 126.381 122.820 -0.315 0.000 2.791 91 A HA -0.135 4.185 4.320 0.000 0.000 0.292 91 A C 0.648 178.012 177.584 -0.365 0.000 1.487 91 A CA 1.211 52.962 52.037 -0.477 0.000 0.760 91 A CB -2.004 16.409 19.000 -0.977 0.000 1.031 91 A HN 1.529 nan 8.150 nan 0.000 0.503 92 T N -4.851 109.525 114.554 -0.296 0.000 2.778 92 T HA 0.736 5.086 4.350 0.000 0.000 0.293 92 T C 0.443 174.967 174.700 -0.294 0.000 1.144 92 T CA 0.480 62.368 62.100 -0.353 0.000 1.010 92 T CB 1.481 70.024 68.868 -0.541 0.000 1.325 92 T HN 1.405 nan 8.240 nan 0.000 0.515 93 T N -1.883 112.479 114.554 -0.321 0.000 3.174 93 T HA 0.214 4.564 4.350 0.000 0.000 0.269 93 T C 0.905 175.524 174.700 -0.135 0.000 1.017 93 T CA -0.269 61.720 62.100 -0.186 0.000 0.899 93 T CB -0.533 68.261 68.868 -0.123 0.000 1.077 93 T HN 0.669 nan 8.240 nan 0.000 0.552 94 H N 1.669 120.680 119.070 -0.097 0.000 2.489 94 H HA 0.189 4.745 4.556 0.000 0.000 0.295 94 H C 2.486 177.655 175.328 -0.266 0.000 1.082 94 H CA 0.972 56.945 56.048 -0.124 0.000 1.295 94 H CB -0.569 29.184 29.762 -0.015 0.000 1.380 94 H HN 0.609 nan 8.280 nan 0.000 0.548 95 A N 1.053 123.791 122.820 -0.137 0.000 1.940 95 A HA -0.195 4.125 4.320 0.000 0.000 0.219 95 A C 2.355 179.820 177.584 -0.199 0.000 1.176 95 A CA 1.640 53.546 52.037 -0.218 0.000 0.631 95 A CB -0.285 18.621 19.000 -0.156 0.000 0.814 95 A HN 0.356 nan 8.150 nan 0.000 0.446 96 E N 0.290 120.405 120.200 -0.142 0.000 2.268 96 E HA -0.131 4.219 4.350 0.000 0.000 0.195 96 E C 1.803 178.327 176.600 -0.126 0.000 0.995 96 E CA 0.773 57.105 56.400 -0.114 0.000 0.836 96 E CB -0.221 29.427 29.700 -0.087 0.000 0.763 96 E HN 0.705 nan 8.360 nan 0.000 0.491 97 L N 0.053 121.167 121.223 -0.182 0.000 2.191 97 L HA -0.120 4.220 4.340 0.000 0.000 0.212 97 L C 2.691 179.541 176.870 -0.033 0.000 1.103 97 L CA 0.859 55.568 54.840 -0.218 0.000 0.769 97 L CB -0.360 41.410 42.059 -0.482 0.000 0.908 97 L HN 0.013 nan 8.230 nan 0.000 0.438 98 R N 0.284 120.714 120.500 -0.118 0.000 2.092 98 R HA -0.091 4.249 4.340 0.000 0.000 0.231 98 R C 2.247 178.541 176.300 -0.010 0.000 1.119 98 R CA 1.191 57.267 56.100 -0.039 0.000 0.970 98 R CB -0.347 29.839 30.300 -0.191 0.000 0.864 98 R HN 0.365 nan 8.270 nan 0.000 0.440 99 I N 0.555 121.099 120.570 -0.044 0.000 2.252 99 I HA -0.255 3.915 4.170 0.000 0.000 0.245 99 I C 2.414 178.529 176.117 -0.004 0.000 1.102 99 I CA 1.337 62.620 61.300 -0.029 0.000 1.385 99 I CB -0.277 37.698 38.000 -0.041 0.000 1.064 99 I HN 0.115 nan 8.210 nan 0.000 0.414 100 R N 0.945 121.450 120.500 0.009 0.000 2.081 100 R HA -0.115 4.225 4.340 0.000 0.000 0.235 100 R C 2.517 178.853 176.300 0.060 0.000 1.131 100 R CA 1.436 57.557 56.100 0.036 0.000 0.960 100 R CB -0.533 29.805 30.300 0.063 0.000 0.856 100 R HN 0.365 nan 8.270 nan 0.000 0.436 101 A N 1.871 124.749 122.820 0.098 0.000 1.865 101 A HA -0.249 4.071 4.320 0.000 0.000 0.217 101 A C 2.121 179.730 177.584 0.041 0.000 1.191 101 A CA 1.704 53.799 52.037 0.098 0.000 0.623 101 A CB -0.502 18.596 19.000 0.163 0.000 0.826 101 A HN 0.249 nan 8.150 nan 0.000 0.444 102 K N -0.423 119.992 120.400 0.025 0.000 2.032 102 K HA -0.178 4.142 4.320 0.000 0.000 0.209 102 K C 2.165 178.764 176.600 -0.002 0.000 1.048 102 K CA 1.639 57.926 56.287 0.001 0.000 0.927 102 K CB -0.214 32.278 32.500 -0.013 0.000 0.712 102 K HN 0.439 nan 8.250 nan 0.000 0.441 103 R N -0.462 120.038 120.500 0.000 0.000 2.241 103 R HA -0.058 4.282 4.340 0.000 0.000 0.224 103 R C 1.629 177.927 176.300 -0.004 0.000 1.101 103 R CA 0.849 56.947 56.100 -0.003 0.000 0.995 103 R CB -0.019 30.279 30.300 -0.004 0.000 0.870 103 R HN 0.197 nan 8.270 nan 0.000 0.463 104 A N -0.025 122.795 122.820 -0.000 0.000 2.387 104 A HA 0.305 4.625 4.320 0.000 0.000 0.234 104 A C 1.202 178.779 177.584 -0.011 0.000 1.253 104 A CA 0.402 52.434 52.037 -0.008 0.000 0.894 104 A CB 0.196 19.189 19.000 -0.011 0.000 0.963 104 A HN 0.342 nan 8.150 nan 0.000 0.508 105 G N -0.983 107.813 108.800 -0.007 0.000 2.179 105 G HA2 -0.184 3.776 3.960 0.000 0.000 0.257 105 G HA3 -0.184 3.776 3.960 0.000 0.000 0.257 105 G C 0.024 174.920 174.900 -0.007 0.000 1.010 105 G CA 0.367 45.462 45.100 -0.008 0.000 0.736 105 G HN 0.854 nan 8.290 nan 0.000 0.513 106 V N 0.541 120.452 119.914 -0.004 0.000 2.384 106 V HA 0.374 4.494 4.120 0.000 0.000 0.287 106 V C 0.624 176.719 176.094 0.001 0.000 1.020 106 V CA -0.864 61.434 62.300 -0.004 0.000 0.850 106 V CB 1.709 33.526 31.823 -0.010 0.000 0.987 106 V HN 0.403 nan 8.190 nan 0.000 0.436 107 E N 2.567 122.765 120.200 -0.004 0.000 2.373 107 E HA 0.408 4.758 4.350 0.000 0.000 0.267 107 E C -0.066 176.524 176.600 -0.018 0.000 1.032 107 E CA -0.023 56.359 56.400 -0.030 0.000 0.889 107 E CB 1.174 30.873 29.700 -0.002 0.000 0.984 107 E HN 0.832 nan 8.360 nan 0.000 0.425 108 S N 2.344 117.997 115.700 -0.078 0.000 2.570 108 S HA 0.593 5.064 4.470 0.000 0.000 0.286 108 S C -1.295 173.242 174.600 -0.105 0.000 1.099 108 S CA -0.812 57.418 58.200 0.051 0.000 0.913 108 S CB 0.850 64.236 63.200 0.310 0.000 1.085 108 S HN 0.373 nan 8.310 nan 0.000 0.480 109 Y N -0.076 120.271 120.300 0.077 0.000 2.545 109 Y HA 0.676 5.227 4.550 0.000 0.000 0.348 109 Y C -0.508 175.552 175.900 0.268 0.000 1.002 109 Y CA -1.117 57.067 58.100 0.140 0.000 1.039 109 Y CB 2.177 40.728 38.460 0.151 0.000 1.271 109 Y HN 0.623 nan 8.280 nan 0.000 0.467 110 V N 4.503 124.594 119.914 0.294 0.000 2.448 110 V HA 0.416 4.536 4.120 0.000 0.000 0.295 110 V C -0.783 175.287 176.094 -0.041 0.000 1.025 110 V CA -0.728 61.639 62.300 0.112 0.000 0.859 110 V CB 1.521 33.271 31.823 -0.121 0.000 0.988 110 V HN 0.452 nan 8.190 nan 0.000 0.431 111 I N 4.686 125.243 120.570 -0.021 0.000 2.359 111 I HA 0.412 4.582 4.170 0.000 0.000 0.284 111 I C 0.538 176.589 176.117 -0.110 0.000 1.018 111 I CA -0.549 60.724 61.300 -0.046 0.000 1.173 111 I CB 0.550 38.561 38.000 0.018 0.000 1.326 111 I HN 0.586 nan 8.210 nan 0.000 0.462 112 H N 4.391 123.509 119.070 0.080 0.000 2.730 112 H HA 0.636 5.192 4.556 0.000 0.000 0.376 112 H C 0.118 175.474 175.328 0.047 0.000 1.299 112 H CA -0.177 55.906 56.048 0.059 0.000 1.447 112 H CB 1.374 31.167 29.762 0.051 0.000 1.493 112 H HN 0.728 nan 8.280 nan 0.000 0.619 113 A N 1.434 124.361 122.820 0.179 0.000 2.609 113 A HA 0.395 4.716 4.320 0.000 0.000 0.291 113 A C -2.689 174.955 177.584 0.100 0.000 1.096 113 A CA -1.576 50.525 52.037 0.108 0.000 0.684 113 A CB 1.137 20.180 19.000 0.071 0.000 1.282 113 A HN 0.442 nan 8.150 nan 0.000 0.412 114 P HA 0.162 nan 4.420 nan 0.000 0.262 114 P C -0.188 177.159 177.300 0.079 0.000 1.182 114 P CA 0.645 63.785 63.100 0.067 0.000 0.761 114 P CB 0.988 32.721 31.700 0.055 0.000 0.795 115 S N 2.459 118.209 115.700 0.084 0.000 2.532 115 S HA 0.291 4.761 4.470 0.000 0.000 0.301 115 S C 1.053 175.717 174.600 0.107 0.000 1.083 115 S CA -0.817 57.450 58.200 0.112 0.000 1.025 115 S CB 0.870 64.154 63.200 0.141 0.000 1.056 115 S HN 0.278 nan 8.310 nan 0.000 0.494 116 I N 4.094 124.744 120.570 0.133 0.000 2.335 116 I HA -0.057 4.113 4.170 0.000 0.000 0.251 116 I C 1.659 177.805 176.117 0.048 0.000 1.129 116 I CA 1.681 63.033 61.300 0.087 0.000 1.402 116 I CB -0.648 37.429 38.000 0.130 0.000 1.069 116 I HN 0.902 nan 8.210 nan 0.000 0.424 117 Y N 0.861 121.165 120.300 0.007 0.000 2.207 117 Y HA -0.284 4.266 4.550 0.000 0.000 0.287 117 Y C 2.715 178.521 175.900 -0.157 0.000 1.156 117 Y CA 1.936 59.999 58.100 -0.062 0.000 1.182 117 Y CB -0.396 38.098 38.460 0.057 0.000 0.979 117 Y HN 0.434 nan 8.280 nan 0.000 0.521 118 S N -1.268 114.395 115.700 -0.062 0.000 2.492 118 S HA 0.195 4.665 4.470 0.000 0.000 0.218 118 S C 2.056 176.557 174.600 -0.165 0.000 1.016 118 S CA 0.181 58.287 58.200 -0.156 0.000 0.916 118 S CB -0.420 62.758 63.200 -0.037 0.000 0.791 118 S HN 0.352 nan 8.310 nan 0.000 0.513 119 A N 2.334 125.087 122.820 -0.112 0.000 2.070 119 A HA 0.072 4.392 4.320 0.000 0.000 0.220 119 A C 2.320 179.811 177.584 -0.156 0.000 1.159 119 A CA 1.371 53.349 52.037 -0.099 0.000 0.656 119 A CB -1.189 17.781 19.000 -0.049 0.000 0.800 119 A HN 1.097 nan 8.150 nan 0.000 0.453 120 V N -1.936 117.824 119.914 -0.257 0.000 2.828 120 V HA -0.107 4.013 4.120 0.000 0.000 0.260 120 V C 2.119 178.069 176.094 -0.240 0.000 1.101 120 V CA 1.794 63.918 62.300 -0.293 0.000 1.123 120 V CB -1.783 29.706 31.823 -0.556 0.000 0.704 120 V HN 0.392 nan 8.190 nan 0.000 0.493 121 G N 0.252 108.915 108.800 -0.229 0.000 2.479 121 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 121 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 121 G C 1.496 176.289 174.900 -0.178 0.000 1.115 121 G CA 0.984 45.978 45.100 -0.177 0.000 0.757 121 G HN 0.609 nan 8.290 nan 0.000 0.560 122 I N 1.742 122.232 120.570 -0.133 0.000 3.001 122 I HA -0.089 4.081 4.170 0.000 0.000 0.268 122 I C 2.719 178.788 176.117 -0.081 0.000 1.267 122 I CA 1.532 62.786 61.300 -0.076 0.000 1.472 122 I CB 0.039 38.025 38.000 -0.024 0.000 1.089 122 I HN 0.285 nan 8.210 nan 0.000 0.468 123 T N -2.717 111.747 114.554 -0.151 0.000 3.118 123 T HA 0.165 4.515 4.350 0.000 0.000 0.260 123 T C 1.566 176.049 174.700 -0.362 0.000 1.139 123 T CA 0.559 62.590 62.100 -0.115 0.000 1.085 123 T CB 0.112 68.919 68.868 -0.101 0.000 0.934 123 T HN 0.532 nan 8.240 nan 0.000 0.518 124 G N 1.088 109.394 108.800 -0.823 0.000 2.199 124 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 124 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 124 G C -0.033 174.570 174.900 -0.496 0.000 0.982 124 G CA 0.128 44.493 45.100 -1.225 0.000 0.632 124 G HN 0.632 nan 8.290 nan 0.000 0.529 125 L N 2.099 123.137 121.223 -0.308 0.000 2.331 125 L HA 0.383 4.723 4.340 0.000 0.000 0.278 125 L C 0.655 177.536 176.870 0.019 0.000 1.106 125 L CA -1.238 53.474 54.840 -0.213 0.000 0.824 125 L CB 0.518 42.418 42.059 -0.265 0.000 1.142 125 L HN 0.106 nan 8.230 nan 0.000 0.443 126 H N 4.059 123.116 119.070 -0.021 0.000 3.145 126 H HA -0.055 4.501 4.556 0.000 0.000 0.288 126 H C 1.067 176.384 175.328 -0.018 0.000 0.969 126 H CA -0.022 55.958 56.048 -0.113 0.000 1.444 126 H CB 0.822 30.332 29.762 -0.420 0.000 1.500 126 H HN 0.518 nan 8.280 nan 0.000 0.552 127 I N 4.456 125.109 120.570 0.138 0.000 2.335 127 I HA -0.307 3.863 4.170 0.000 0.000 0.251 127 I C 1.865 178.057 176.117 0.125 0.000 1.129 127 I CA 1.488 62.821 61.300 0.056 0.000 1.402 127 I CB -0.477 37.469 38.000 -0.089 0.000 1.069 127 I HN 0.678 nan 8.210 nan 0.000 0.424 128 Y N 0.461 120.827 120.300 0.109 0.000 2.509 128 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 128 Y C 1.982 177.942 175.900 0.101 0.000 1.133 128 Y CA 0.706 58.851 58.100 0.075 0.000 1.283 128 Y CB -1.036 37.430 38.460 0.010 0.000 1.001 128 Y HN -0.025 nan 8.280 nan 0.000 0.555 129 K N 0.160 120.261 120.400 -0.497 0.000 2.505 129 K HA 0.096 4.416 4.320 0.000 0.000 0.192 129 K C -0.807 175.595 176.600 -0.330 0.000 1.025 129 K CA -0.210 55.784 56.287 -0.488 0.000 1.086 129 K CB -0.137 31.890 32.500 -0.788 0.000 0.840 129 K HN 0.124 nan 8.250 nan 0.000 0.514 130 F N 0.388 120.241 119.950 -0.161 0.000 2.412 130 F HA 0.226 4.753 4.527 0.000 0.000 0.348 130 F C 1.400 177.185 175.800 -0.025 0.000 1.102 130 F CA -0.343 57.619 58.000 -0.064 0.000 1.196 130 F CB 1.041 39.996 39.000 -0.076 0.000 1.144 130 F HN -0.039 nan 8.300 nan 0.000 0.541 131 G N 2.241 111.101 108.800 0.100 0.000 2.849 131 G HA2 0.221 4.181 3.960 0.000 0.000 0.174 131 G HA3 0.221 4.181 3.960 0.000 0.000 0.174 131 G C -0.667 174.330 174.900 0.161 0.000 1.370 131 G CA -0.782 44.375 45.100 0.096 0.000 1.040 131 G HN 0.526 nan 8.290 nan 0.000 0.582 132 K N -0.191 120.283 120.400 0.123 0.000 2.469 132 K HA 0.221 4.541 4.320 0.000 0.000 0.274 132 K C -0.124 176.585 176.600 0.182 0.000 0.983 132 K CA 0.104 56.476 56.287 0.142 0.000 0.974 132 K CB 0.155 32.715 32.500 0.100 0.000 0.913 132 K HN 0.302 nan 8.250 nan 0.000 0.493 133 S N 0.646 116.482 115.700 0.228 0.000 2.690 133 S HA 0.759 5.229 4.470 0.000 0.000 0.291 133 S C -0.930 173.818 174.600 0.246 0.000 1.138 133 S CA -0.763 57.600 58.200 0.273 0.000 1.013 133 S CB 1.800 65.254 63.200 0.424 0.000 1.053 133 S HN 0.759 nan 8.310 nan 0.000 0.539 134 A N 0.724 123.701 122.820 0.261 0.000 2.569 134 A HA 0.844 5.164 4.320 0.000 0.000 0.290 134 A C -1.058 176.696 177.584 0.285 0.000 1.136 134 A CA -0.732 51.452 52.037 0.245 0.000 0.710 134 A CB 1.432 20.562 19.000 0.216 0.000 1.303 134 A HN 0.596 nan 8.150 nan 0.000 0.413 135 T N 0.841 115.524 114.554 0.215 0.000 2.879 135 T HA 0.496 4.846 4.350 0.000 0.000 0.290 135 T C -0.953 173.751 174.700 0.006 0.000 0.993 135 T CA -0.309 61.878 62.100 0.145 0.000 0.975 135 T CB 1.309 70.241 68.868 0.106 0.000 0.981 135 T HN 0.579 nan 8.240 nan 0.000 0.439 136 V N 3.271 123.073 119.914 -0.188 0.000 2.322 136 V HA 0.574 4.694 4.120 0.000 0.000 0.258 136 V C 0.731 176.630 176.094 -0.326 0.000 1.074 136 V CA -0.689 61.299 62.300 -0.521 0.000 0.909 136 V CB 0.009 31.442 31.823 -0.651 0.000 1.090 136 V HN 1.083 nan 8.190 nan 0.000 0.486 137 A N 4.648 127.355 122.820 -0.189 0.000 2.286 137 A HA 0.685 5.005 4.320 0.000 0.000 0.286 137 A C -0.607 176.901 177.584 -0.127 0.000 1.097 137 A CA -0.366 51.603 52.037 -0.113 0.000 0.821 137 A CB 0.266 19.283 19.000 0.029 0.000 1.076 137 A HN 0.628 nan 8.150 nan 0.000 0.490 138 Y N 0.858 121.140 120.300 -0.029 0.000 2.425 138 Y HA 0.317 4.867 4.550 0.000 0.000 0.331 138 Y C -1.723 174.171 175.900 -0.011 0.000 1.157 138 Y CA -1.235 56.849 58.100 -0.025 0.000 1.372 138 Y CB -0.024 38.433 38.460 -0.005 0.000 1.253 138 Y HN 0.448 nan 8.280 nan 0.000 0.536 139 P HA 0.053 nan 4.420 nan 0.000 0.268 139 P C -0.874 176.532 177.300 0.178 0.000 1.205 139 P CA -0.225 62.953 63.100 0.130 0.000 0.771 139 P CB 0.510 32.319 31.700 0.181 0.000 0.858 140 E N 2.327 122.654 120.200 0.213 0.000 2.255 140 E HA 0.423 4.773 4.350 0.000 0.000 0.245 140 E C 0.705 177.414 176.600 0.181 0.000 0.909 140 E CA -0.305 56.191 56.400 0.160 0.000 0.747 140 E CB -0.051 29.717 29.700 0.113 0.000 1.215 140 E HN 0.646 nan 8.360 nan 0.000 0.424 141 G N 4.675 113.558 108.800 0.138 0.000 2.574 141 G HA2 -0.420 3.540 3.960 0.000 0.000 0.301 141 G HA3 -0.420 3.540 3.960 0.000 0.000 0.301 141 G C 0.648 175.647 174.900 0.166 0.000 1.166 141 G CA 0.508 45.686 45.100 0.129 0.000 0.971 141 G HN 0.663 nan 8.290 nan 0.000 0.542 142 N N -0.300 118.509 118.700 0.182 0.000 2.299 142 N HA 0.087 4.827 4.740 0.000 0.000 0.187 142 N C 0.292 175.944 175.510 0.236 0.000 1.099 142 N CA -0.092 53.063 53.050 0.176 0.000 0.867 142 N CB 0.426 38.991 38.487 0.130 0.000 0.974 142 N HN 0.496 nan 8.380 nan 0.000 0.477 143 W N 1.848 123.210 121.300 0.102 0.000 2.387 143 W HA 0.247 4.907 4.660 0.000 0.000 0.310 143 W C -1.537 175.077 176.519 0.159 0.000 1.181 143 W CA -0.352 57.058 57.345 0.108 0.000 1.333 143 W CB -0.060 29.439 29.460 0.064 0.000 1.286 143 W HN -0.121 nan 8.180 nan 0.000 0.455 144 F N 9.069 128.888 119.950 -0.218 0.000 2.426 144 F HA 0.435 4.962 4.527 0.000 0.000 0.348 144 F C -1.866 173.807 175.800 -0.212 0.000 1.124 144 F CA -2.556 55.380 58.000 -0.107 0.000 1.008 144 F CB 0.935 39.889 39.000 -0.076 0.000 1.139 144 F HN 0.150 nan 8.300 nan 0.000 0.452 145 P HA 0.259 nan 4.420 nan 0.000 0.276 145 P C -0.090 177.068 177.300 -0.238 0.000 1.230 145 P CA -0.013 62.981 63.100 -0.178 0.000 0.776 145 P CB 1.083 32.814 31.700 0.051 0.000 0.888 146 T N -3.587 110.780 114.554 -0.312 0.000 3.028 146 T HA -0.011 4.339 4.350 0.000 0.000 0.262 146 T C 1.603 175.946 174.700 -0.595 0.000 0.916 146 T CA 0.452 62.217 62.100 -0.558 0.000 0.873 146 T CB -0.741 67.976 68.868 -0.251 0.000 1.232 146 T HN 0.300 nan 8.240 nan 0.000 0.529 147 S N 3.057 118.580 115.700 -0.295 0.000 2.381 147 S HA -0.338 4.132 4.470 0.000 0.000 0.230 147 S C 1.965 176.510 174.600 -0.091 0.000 1.052 147 S CA 1.829 59.963 58.200 -0.110 0.000 1.068 147 S CB -1.619 61.595 63.200 0.022 0.000 0.918 147 S HN 0.826 nan 8.310 nan 0.000 0.448 148 Y N 0.247 120.594 120.300 0.079 0.000 2.446 148 Y HA -0.063 4.487 4.550 0.000 0.000 0.287 148 Y C 2.235 178.184 175.900 0.081 0.000 1.159 148 Y CA 0.543 58.683 58.100 0.066 0.000 1.297 148 Y CB -1.199 37.281 38.460 0.033 0.000 0.974 148 Y HN 0.382 nan 8.280 nan 0.000 0.557 149 Y N 1.576 121.696 120.300 -0.300 0.000 2.243 149 Y HA -0.058 4.493 4.550 0.000 0.000 0.293 149 Y C 1.664 177.538 175.900 -0.043 0.000 1.124 149 Y CA 1.608 59.632 58.100 -0.128 0.000 1.159 149 Y CB -0.273 38.052 38.460 -0.224 0.000 1.008 149 Y HN 0.070 nan 8.280 nan 0.000 0.527 150 D N -0.331 120.112 120.400 0.072 0.000 2.144 150 D HA -0.169 4.471 4.640 0.000 0.000 0.200 150 D C 2.405 178.694 176.300 -0.018 0.000 0.978 150 D CA 1.441 55.458 54.000 0.028 0.000 0.833 150 D CB -0.481 40.354 40.800 0.057 0.000 0.961 150 D HN 0.301 nan 8.370 nan 0.000 0.470 151 V N 1.339 121.262 119.914 0.016 0.000 2.287 151 V HA -0.245 3.876 4.120 0.000 0.000 0.248 151 V C 2.512 178.605 176.094 -0.002 0.000 1.053 151 V CA 1.254 63.573 62.300 0.032 0.000 1.027 151 V CB -0.410 31.463 31.823 0.084 0.000 0.646 151 V HN 0.207 nan 8.190 nan 0.000 0.447 152 I N -0.256 120.295 120.570 -0.031 0.000 2.208 152 I HA -0.296 3.874 4.170 0.000 0.000 0.245 152 I C 2.569 178.629 176.117 -0.095 0.000 1.097 152 I CA 1.967 63.233 61.300 -0.056 0.000 1.363 152 I CB -0.459 37.496 38.000 -0.075 0.000 1.051 152 I HN 0.306 nan 8.210 nan 0.000 0.413 153 K N 1.236 121.539 120.400 -0.162 0.000 2.002 153 K HA -0.268 4.052 4.320 0.000 0.000 0.209 153 K C 2.155 178.717 176.600 -0.064 0.000 1.048 153 K CA 1.877 58.081 56.287 -0.138 0.000 0.930 153 K CB -0.140 32.264 32.500 -0.161 0.000 0.714 153 K HN 0.268 nan 8.250 nan 0.000 0.438 154 E N 0.118 120.294 120.200 -0.040 0.000 2.085 154 E HA -0.227 4.123 4.350 0.000 0.000 0.194 154 E C 1.667 178.256 176.600 -0.018 0.000 0.994 154 E CA 1.369 57.759 56.400 -0.017 0.000 0.801 154 E CB 0.025 29.725 29.700 0.001 0.000 0.743 154 E HN 0.347 nan 8.360 nan 0.000 0.453 155 N N 0.417 119.104 118.700 -0.021 0.000 2.142 155 N HA -0.118 4.622 4.740 0.000 0.000 0.186 155 N C 1.698 177.180 175.510 -0.048 0.000 1.023 155 N CA 1.277 54.309 53.050 -0.030 0.000 0.852 155 N CB -0.438 38.032 38.487 -0.028 0.000 0.998 155 N HN 0.236 nan 8.380 nan 0.000 0.424 156 A N 1.401 124.193 122.820 -0.046 0.000 1.933 156 A HA -0.139 4.181 4.320 0.000 0.000 0.218 156 A C 2.050 179.610 177.584 -0.040 0.000 1.175 156 A CA 1.322 53.333 52.037 -0.044 0.000 0.628 156 A CB -0.521 18.456 19.000 -0.039 0.000 0.814 156 A HN 0.326 nan 8.150 nan 0.000 0.444 157 E N -0.643 119.536 120.200 -0.034 0.000 2.204 157 E HA -0.147 4.203 4.350 0.000 0.000 0.195 157 E C 1.830 178.415 176.600 -0.026 0.000 0.990 157 E CA 0.842 57.226 56.400 -0.025 0.000 0.821 157 E CB -0.078 29.611 29.700 -0.018 0.000 0.750 157 E HN 0.507 nan 8.360 nan 0.000 0.477 158 R N -0.803 119.678 120.500 -0.031 0.000 2.334 158 R HA 0.098 4.438 4.340 0.000 0.000 0.216 158 R C 0.988 177.257 176.300 -0.051 0.000 0.905 158 R CA 0.548 56.629 56.100 -0.031 0.000 1.064 158 R CB 0.841 31.127 30.300 -0.024 0.000 1.046 158 R HN 0.205 nan 8.270 nan 0.000 0.508 159 G N 1.641 110.402 108.800 -0.065 0.000 2.143 159 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 159 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 159 G C 0.059 174.853 174.900 -0.177 0.000 0.991 159 G CA -0.006 45.038 45.100 -0.094 0.000 0.689 159 G HN 0.165 nan 8.290 nan 0.000 0.522 160 L N 1.128 122.245 121.223 -0.177 0.000 2.357 160 L HA 0.533 4.873 4.340 0.000 0.000 0.273 160 L C 0.881 177.576 176.870 -0.290 0.000 1.080 160 L CA -1.436 53.233 54.840 -0.285 0.000 0.803 160 L CB 0.758 42.725 42.059 -0.153 0.000 1.174 160 L HN 0.106 nan 8.230 nan 0.000 0.443 161 H N 0.724 119.547 119.070 -0.412 0.000 2.607 161 H HA 0.296 4.852 4.556 0.000 0.000 0.367 161 H C -0.465 174.566 175.328 -0.496 0.000 1.181 161 H CA -0.270 55.394 56.048 -0.639 0.000 1.402 161 H CB 0.890 29.825 29.762 -1.379 0.000 1.474 161 H HN 0.453 nan 8.280 nan 0.000 0.596 162 T N 2.743 117.180 114.554 -0.196 0.000 2.824 162 T HA 0.298 4.648 4.350 0.000 0.000 0.282 162 T C -0.171 174.578 174.700 0.081 0.000 0.993 162 T CA -0.711 61.383 62.100 -0.010 0.000 0.967 162 T CB 1.454 70.329 68.868 0.012 0.000 0.960 162 T HN 0.222 nan 8.240 nan 0.000 0.441 163 L N 4.363 125.708 121.223 0.205 0.000 2.282 163 L HA 0.610 4.950 4.340 0.000 0.000 0.288 163 L C -1.276 175.570 176.870 -0.040 0.000 1.033 163 L CA -0.496 54.404 54.840 0.100 0.000 0.807 163 L CB 0.494 42.561 42.059 0.014 0.000 1.209 163 L HN 0.606 nan 8.230 nan 0.000 0.423 164 L N 6.145 127.307 121.223 -0.103 0.000 2.295 164 L HA 0.407 4.747 4.340 0.000 0.000 0.281 164 L C -0.793 176.007 176.870 -0.116 0.000 1.018 164 L CA -0.429 54.370 54.840 -0.068 0.000 0.841 164 L CB 0.813 42.835 42.059 -0.061 0.000 1.218 164 L HN 0.472 nan 8.230 nan 0.000 0.424 165 F N 3.650 123.608 119.950 0.013 0.000 2.443 165 F HA 0.285 4.812 4.527 0.000 0.000 0.353 165 F C 0.495 176.264 175.800 -0.052 0.000 1.101 165 F CA -0.011 57.990 58.000 0.002 0.000 1.226 165 F CB 0.655 39.664 39.000 0.014 0.000 1.140 165 F HN 0.214 nan 8.300 nan 0.000 0.557 166 L N 2.806 124.104 121.223 0.126 0.000 2.343 166 L HA 0.307 4.647 4.340 0.000 0.000 0.275 166 L C 0.171 177.027 176.870 -0.024 0.000 1.056 166 L CA -1.020 53.813 54.840 -0.011 0.000 0.804 166 L CB 1.002 43.050 42.059 -0.017 0.000 1.203 166 L HN 0.485 nan 8.230 nan 0.000 0.440 167 D N 2.013 122.304 120.400 -0.182 0.000 2.362 167 D HA 0.361 5.001 4.640 0.000 0.000 0.238 167 D C -0.678 175.601 176.300 -0.035 0.000 1.212 167 D CA 0.280 54.175 54.000 -0.176 0.000 0.902 167 D CB 1.226 41.775 40.800 -0.419 0.000 1.180 167 D HN 0.403 nan 8.370 nan 0.000 0.445 168 I N 0.645 121.288 120.570 0.122 0.000 2.680 168 I HA 0.216 4.386 4.170 0.000 0.000 0.291 168 I C -1.528 174.727 176.117 0.229 0.000 1.244 168 I CA -0.676 60.771 61.300 0.245 0.000 1.042 168 I CB 1.399 39.579 38.000 0.300 0.000 1.277 168 I HN 0.066 nan 8.210 nan 0.000 0.423 169 K N 6.660 127.150 120.400 0.151 0.000 2.679 169 K HA 0.409 4.729 4.320 0.000 0.000 0.188 169 K C 0.536 177.121 176.600 -0.024 0.000 1.055 169 K CA -0.139 56.186 56.287 0.063 0.000 1.006 169 K CB 1.516 34.011 32.500 -0.010 0.000 1.317 169 K HN 0.757 nan 8.250 nan 0.000 0.584 170 A N 1.476 124.363 122.820 0.111 0.000 1.948 170 A HA -0.210 4.110 4.320 0.000 0.000 0.220 170 A C 1.868 179.504 177.584 0.088 0.000 1.177 170 A CA 1.621 53.760 52.037 0.169 0.000 0.636 170 A CB -0.144 19.053 19.000 0.329 0.000 0.815 170 A HN 0.642 nan 8.150 nan 0.000 0.449 171 E N -0.712 119.526 120.200 0.062 0.000 2.268 171 E HA -0.122 4.228 4.350 0.000 0.000 0.195 171 E C 1.266 177.859 176.600 -0.012 0.000 0.995 171 E CA 1.051 57.471 56.400 0.033 0.000 0.836 171 E CB -0.018 29.692 29.700 0.017 0.000 0.763 171 E HN 0.615 nan 8.360 nan 0.000 0.491 172 K N -0.177 120.186 120.400 -0.061 0.000 2.373 172 K HA 0.215 4.535 4.320 0.000 0.000 0.202 172 K C -0.155 176.352 176.600 -0.155 0.000 1.025 172 K CA -0.167 56.061 56.287 -0.099 0.000 1.115 172 K CB 0.658 33.083 32.500 -0.126 0.000 0.858 172 K HN -0.054 nan 8.250 nan 0.000 0.525 173 R N 0.700 121.083 120.500 -0.196 0.000 3.516 173 R HA -0.171 4.169 4.340 0.000 0.000 0.271 173 R C -0.695 175.195 176.300 -0.683 0.000 1.098 173 R CA 0.645 56.541 56.100 -0.340 0.000 0.732 173 R CB -1.867 28.397 30.300 -0.060 0.000 1.152 173 R HN 0.260 nan 8.270 nan 0.000 0.455 174 M N 0.814 120.002 119.600 -0.688 0.000 2.129 174 M HA 0.316 4.796 4.480 0.000 0.000 0.348 174 M C -0.877 175.112 176.300 -0.518 0.000 1.116 174 M CA -0.199 54.816 55.300 -0.475 0.000 1.022 174 M CB 1.092 33.513 32.600 -0.298 0.000 1.599 174 M HN -0.039 nan 8.290 nan 0.000 0.449 175 Y N 2.887 123.297 120.300 0.183 0.000 2.402 175 Y HA 0.391 4.941 4.550 0.000 0.000 0.325 175 Y C 0.010 175.963 175.900 0.089 0.000 1.009 175 Y CA -1.009 57.170 58.100 0.131 0.000 1.278 175 Y CB 1.091 39.583 38.460 0.053 0.000 1.105 175 Y HN 0.658 nan 8.280 nan 0.000 0.476 176 M N 4.305 123.990 119.600 0.141 0.000 2.290 176 M HA 0.061 4.541 4.480 0.000 0.000 0.356 176 M C 0.302 176.587 176.300 -0.025 0.000 1.448 176 M CA 0.612 55.894 55.300 -0.031 0.000 0.993 176 M CB 0.408 32.778 32.600 -0.384 0.000 1.934 176 M HN 0.868 nan 8.290 nan 0.000 0.461 177 T N 2.427 116.984 114.554 0.005 0.000 2.881 177 T HA 0.607 4.957 4.350 0.000 0.000 0.278 177 T C 0.993 175.802 174.700 0.181 0.000 0.982 177 T CA -0.431 61.678 62.100 0.015 0.000 0.989 177 T CB 1.397 70.328 68.868 0.106 0.000 1.058 177 T HN 0.752 nan 8.240 nan 0.000 0.529 178 A N 1.662 124.731 122.820 0.415 0.000 1.858 178 A HA -0.091 4.230 4.320 0.000 0.000 0.216 178 A C 2.172 179.914 177.584 0.264 0.000 1.190 178 A CA 1.848 54.038 52.037 0.255 0.000 0.617 178 A CB -1.548 17.527 19.000 0.125 0.000 0.827 178 A HN 0.927 nan 8.150 nan 0.000 0.443 179 N N 0.026 118.959 118.700 0.389 0.000 2.069 179 N HA -0.241 4.499 4.740 0.000 0.000 0.196 179 N C 1.724 177.352 175.510 0.197 0.000 1.024 179 N CA 1.856 55.084 53.050 0.297 0.000 0.869 179 N CB -0.335 38.293 38.487 0.235 0.000 1.035 179 N HN 0.740 nan 8.380 nan 0.000 0.434 180 E N 0.006 120.302 120.200 0.160 0.000 2.110 180 E HA -0.130 4.220 4.350 0.000 0.000 0.193 180 E C 1.864 178.506 176.600 0.069 0.000 0.988 180 E CA 0.990 57.460 56.400 0.117 0.000 0.804 180 E CB -0.064 29.700 29.700 0.107 0.000 0.745 180 E HN 0.465 nan 8.360 nan 0.000 0.458 181 A N 0.658 123.495 122.820 0.027 0.000 1.930 181 A HA -0.141 4.179 4.320 0.000 0.000 0.217 181 A C 2.146 179.707 177.584 -0.038 0.000 1.175 181 A CA 1.196 53.190 52.037 -0.073 0.000 0.627 181 A CB -0.395 18.538 19.000 -0.112 0.000 0.815 181 A HN 0.253 nan 8.150 nan 0.000 0.443 182 M N -0.020 119.629 119.600 0.083 0.000 2.159 182 M HA -0.202 4.278 4.480 0.000 0.000 0.263 182 M C 2.116 178.567 176.300 0.251 0.000 1.063 182 M CA 1.979 57.406 55.300 0.211 0.000 1.110 182 M CB -0.502 32.299 32.600 0.334 0.000 1.374 182 M HN 0.697 nan 8.290 nan 0.000 0.411 183 E N -0.080 120.235 120.200 0.193 0.000 2.158 183 E HA -0.127 4.223 4.350 0.000 0.000 0.191 183 E C 1.894 178.612 176.600 0.196 0.000 0.982 183 E CA 0.952 57.469 56.400 0.195 0.000 0.823 183 E CB -0.377 29.420 29.700 0.162 0.000 0.766 183 E HN 0.528 nan 8.360 nan 0.000 0.468 184 M N 0.746 120.450 119.600 0.174 0.000 2.213 184 M HA -0.074 4.407 4.480 0.000 0.000 0.263 184 M C 2.262 178.746 176.300 0.307 0.000 1.062 184 M CA 1.209 56.672 55.300 0.271 0.000 1.105 184 M CB -0.144 32.547 32.600 0.152 0.000 1.385 184 M HN 0.140 nan 8.290 nan 0.000 0.417 185 L N -0.242 121.069 121.223 0.147 0.000 2.072 185 L HA -0.165 4.175 4.340 0.000 0.000 0.205 185 L C 2.256 179.291 176.870 0.276 0.000 1.079 185 L CA 0.849 55.743 54.840 0.089 0.000 0.752 185 L CB -0.364 41.273 42.059 -0.703 0.000 0.906 185 L HN 0.299 nan 8.230 nan 0.000 0.436 186 L N -0.435 121.004 121.223 0.360 0.000 2.083 186 L HA -0.242 4.098 4.340 0.000 0.000 0.209 186 L C 2.588 179.574 176.870 0.192 0.000 1.083 186 L CA 1.347 56.402 54.840 0.358 0.000 0.752 186 L CB -0.436 41.800 42.059 0.294 0.000 0.899 186 L HN 0.226 nan 8.230 nan 0.000 0.433 187 K N -0.388 120.102 120.400 0.150 0.000 2.057 187 K HA -0.142 4.178 4.320 0.000 0.000 0.207 187 K C 2.000 178.575 176.600 -0.043 0.000 1.049 187 K CA 1.332 57.638 56.287 0.031 0.000 0.931 187 K CB -0.233 32.268 32.500 0.002 0.000 0.714 187 K HN 0.130 nan 8.250 nan 0.000 0.440 188 V N 1.419 121.338 119.914 0.009 0.000 2.407 188 V HA -0.215 3.905 4.120 0.000 0.000 0.248 188 V C 2.258 178.126 176.094 -0.376 0.000 1.055 188 V CA 1.891 64.063 62.300 -0.215 0.000 1.049 188 V CB -0.463 31.187 31.823 -0.289 0.000 0.662 188 V HN 0.326 nan 8.190 nan 0.000 0.455 189 E N 0.761 120.901 120.200 -0.100 0.000 2.110 189 E HA -0.246 4.104 4.350 0.000 0.000 0.193 189 E C 1.970 178.567 176.600 -0.006 0.000 0.988 189 E CA 1.427 57.856 56.400 0.050 0.000 0.804 189 E CB -0.450 29.425 29.700 0.291 0.000 0.745 189 E HN 0.597 nan 8.360 nan 0.000 0.458 190 D N -1.064 119.326 120.400 -0.018 0.000 2.348 190 D HA -0.068 4.572 4.640 0.000 0.000 0.216 190 D C 1.464 177.718 176.300 -0.076 0.000 0.970 190 D CA 0.625 54.607 54.000 -0.030 0.000 0.889 190 D CB 0.161 40.947 40.800 -0.024 0.000 0.912 190 D HN 0.334 nan 8.370 nan 0.000 0.524 191 M N -0.700 118.820 119.600 -0.132 0.000 2.691 191 M HA 0.084 4.564 4.480 0.000 0.000 0.261 191 M C 2.029 178.245 176.300 -0.141 0.000 1.227 191 M CA 0.491 55.700 55.300 -0.151 0.000 1.197 191 M CB 0.460 32.938 32.600 -0.205 0.000 1.294 191 M HN -0.238 nan 8.290 nan 0.000 0.508 192 K N 0.404 120.691 120.400 -0.189 0.000 2.308 192 K HA 0.164 4.484 4.320 0.000 0.000 0.197 192 K C 0.108 176.699 176.600 -0.016 0.000 1.049 192 K CA 0.115 56.325 56.287 -0.128 0.000 0.991 192 K CB 0.371 32.732 32.500 -0.232 0.000 0.836 192 K HN 0.081 nan 8.250 nan 0.000 0.500 193 K N 0.225 120.630 120.400 0.007 0.000 3.071 193 K HA -0.192 4.128 4.320 0.000 0.000 0.262 193 K C 0.663 177.328 176.600 0.108 0.000 0.977 193 K CA 0.208 56.533 56.287 0.063 0.000 0.721 193 K CB -1.687 30.829 32.500 0.026 0.000 1.293 193 K HN 0.507 nan 8.250 nan 0.000 0.475 194 G N -0.186 108.739 108.800 0.208 0.000 2.985 194 G HA2 0.255 4.215 3.960 0.000 0.000 0.209 194 G HA3 0.255 4.215 3.960 0.000 0.000 0.209 194 G C 1.076 176.057 174.900 0.135 0.000 1.165 194 G CA 0.492 45.705 45.100 0.188 0.000 0.776 194 G HN 0.767 nan 8.290 nan 0.000 0.541 195 G N -0.792 108.096 108.800 0.147 0.000 2.147 195 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 195 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 195 G C 1.010 175.954 174.900 0.072 0.000 1.005 195 G CA 0.508 45.662 45.100 0.090 0.000 0.713 195 G HN 0.447 nan 8.290 nan 0.000 0.515 196 V N -1.182 118.791 119.914 0.098 0.000 2.300 196 V HA 0.383 4.503 4.120 0.000 0.000 0.241 196 V C 1.054 177.223 176.094 0.125 0.000 1.034 196 V CA 1.812 64.103 62.300 -0.015 0.000 1.021 196 V CB -0.153 31.412 31.823 -0.430 0.000 0.662 196 V HN 0.395 nan 8.190 nan 0.000 0.458 197 F N 1.328 121.328 119.950 0.084 0.000 2.445 197 F HA 0.573 5.100 4.527 0.000 0.000 0.348 197 F C 0.182 176.068 175.800 0.143 0.000 1.125 197 F CA -0.364 57.711 58.000 0.125 0.000 0.983 197 F CB 1.289 40.406 39.000 0.195 0.000 1.198 197 F HN 0.179 nan 8.300 nan 0.000 0.436 198 T N 0.155 114.590 114.554 -0.200 0.000 2.676 198 T HA 0.311 4.662 4.350 0.000 0.000 0.269 198 T C 0.478 175.031 174.700 -0.245 0.000 0.952 198 T CA -0.604 61.428 62.100 -0.114 0.000 1.040 198 T CB 1.319 70.156 68.868 -0.051 0.000 1.352 198 T HN 0.382 nan 8.240 nan 0.000 0.554 199 D N 0.221 120.551 120.400 -0.116 0.000 2.347 199 D HA 0.022 4.662 4.640 0.000 0.000 0.215 199 D C 0.560 176.802 176.300 -0.097 0.000 0.976 199 D CA 0.629 54.574 54.000 -0.092 0.000 0.884 199 D CB 0.145 40.923 40.800 -0.037 0.000 0.915 199 D HN 0.488 nan 8.370 nan 0.000 0.526 200 D N 0.370 120.694 120.400 -0.127 0.000 2.349 200 D HA 0.005 4.645 4.640 0.000 0.000 0.214 200 D C 0.210 176.511 176.300 0.002 0.000 1.063 200 D CA 0.257 54.163 54.000 -0.158 0.000 0.847 200 D CB 0.608 41.289 40.800 -0.198 0.000 0.933 200 D HN -0.012 nan 8.370 nan 0.000 0.513 201 T N 1.835 116.336 114.554 -0.089 0.000 2.888 201 T HA 0.119 4.469 4.350 0.000 0.000 0.301 201 T C 0.276 174.984 174.700 0.013 0.000 1.001 201 T CA -0.393 61.645 62.100 -0.103 0.000 1.147 201 T CB 1.150 69.772 68.868 -0.410 0.000 0.931 201 T HN -0.038 nan 8.240 nan 0.000 0.541 202 L N 6.268 127.516 121.223 0.042 0.000 2.349 202 L HA 0.609 4.949 4.340 0.000 0.000 0.275 202 L C -0.304 176.526 176.870 -0.067 0.000 1.115 202 L CA -0.035 54.757 54.840 -0.079 0.000 0.820 202 L CB 0.482 42.461 42.059 -0.132 0.000 1.135 202 L HN 0.534 nan 8.230 nan 0.000 0.445 203 V N 2.617 122.482 119.914 -0.081 0.000 3.159 203 V HA 0.823 4.943 4.120 0.000 0.000 0.308 203 V C -0.954 175.086 176.094 -0.090 0.000 1.190 203 V CA -0.831 61.451 62.300 -0.031 0.000 1.037 203 V CB 1.840 33.709 31.823 0.077 0.000 1.060 203 V HN 0.540 nan 8.190 nan 0.000 0.437 204 V N 1.033 120.885 119.914 -0.102 0.000 2.709 204 V HA 0.732 4.852 4.120 0.000 0.000 0.308 204 V C -0.670 175.309 176.094 -0.193 0.000 1.062 204 V CA -0.521 61.692 62.300 -0.145 0.000 0.901 204 V CB 1.976 33.716 31.823 -0.139 0.000 1.003 204 V HN 0.829 nan 8.190 nan 0.000 0.425 205 V N 5.106 124.842 119.914 -0.296 0.000 2.588 205 V HA 0.557 4.677 4.120 0.000 0.000 0.304 205 V C -0.883 174.999 176.094 -0.352 0.000 1.042 205 V CA -0.590 61.451 62.300 -0.432 0.000 0.877 205 V CB 1.840 33.087 31.823 -0.960 0.000 0.996 205 V HN 0.658 nan 8.190 nan 0.000 0.425 206 L N 4.894 125.957 121.223 -0.267 0.000 2.325 206 L HA 0.942 5.282 4.340 0.000 0.000 0.281 206 L C -0.081 176.677 176.870 -0.188 0.000 1.004 206 L CA -0.300 54.425 54.840 -0.192 0.000 0.823 206 L CB 1.320 43.301 42.059 -0.129 0.000 1.236 206 L HN 0.766 nan 8.230 nan 0.000 0.415 207 A N 4.598 127.304 122.820 -0.190 0.000 2.343 207 A HA 0.768 5.088 4.320 0.000 0.000 0.316 207 A C 0.013 177.571 177.584 -0.043 0.000 1.104 207 A CA -0.621 51.334 52.037 -0.135 0.000 0.768 207 A CB 0.687 19.485 19.000 -0.336 0.000 1.213 207 A HN 0.797 nan 8.150 nan 0.000 0.456 208 R N -0.305 120.223 120.500 0.047 0.000 3.267 208 R HA -0.183 4.157 4.340 0.000 0.000 0.254 208 R C 0.461 176.688 176.300 -0.121 0.000 0.993 208 R CA 0.526 56.628 56.100 0.004 0.000 0.670 208 R CB -2.211 28.058 30.300 -0.050 0.000 1.125 208 R HN 1.398 nan 8.270 nan 0.000 0.434 209 A N 0.139 122.932 122.820 -0.044 0.000 2.483 209 A HA 0.476 4.796 4.320 0.000 0.000 0.238 209 A C 1.683 179.242 177.584 -0.042 0.000 1.070 209 A CA 0.955 52.957 52.037 -0.058 0.000 0.770 209 A CB 0.353 19.337 19.000 -0.026 0.000 1.008 209 A HN 1.048 nan 8.150 nan 0.000 0.497 210 G N 0.511 109.274 108.800 -0.062 0.000 2.284 210 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 210 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 210 G C 0.732 175.580 174.900 -0.087 0.000 1.009 210 G CA 0.771 45.871 45.100 0.000 0.000 0.625 210 G HN 2.114 nan 8.290 nan 0.000 0.501 211 S N 0.305 115.748 115.700 -0.429 0.000 2.645 211 S HA 0.683 5.153 4.470 0.000 0.000 0.266 211 S C 1.536 175.986 174.600 -0.250 0.000 1.258 211 S CA -0.046 57.776 58.200 -0.629 0.000 0.990 211 S CB 1.534 63.961 63.200 -1.288 0.000 0.967 211 S HN 0.432 nan 8.310 nan 0.000 0.556 212 L N 0.421 121.556 121.223 -0.146 0.000 2.201 212 L HA 0.057 4.397 4.340 0.000 0.000 0.212 212 L C 0.672 177.492 176.870 -0.084 0.000 1.105 212 L CA 0.796 55.592 54.840 -0.073 0.000 0.775 212 L CB -0.348 41.695 42.059 -0.027 0.000 0.913 212 L HN 0.659 nan 8.230 nan 0.000 0.440 213 N N 0.194 118.824 118.700 -0.117 0.000 2.844 213 N HA 0.256 4.996 4.740 0.000 0.000 0.268 213 N C -2.393 173.046 175.510 -0.117 0.000 1.574 213 N CA -0.785 52.210 53.050 -0.091 0.000 0.838 213 N CB 0.970 39.423 38.487 -0.056 0.000 1.177 213 N HN 0.083 nan 8.380 nan 0.000 0.495 214 P HA 0.140 nan 4.420 nan 0.000 0.274 214 P C -0.253 176.999 177.300 -0.080 0.000 1.246 214 P CA -0.017 63.004 63.100 -0.131 0.000 0.795 214 P CB 0.996 32.620 31.700 -0.127 0.000 1.006 215 T N 1.909 116.418 114.554 -0.076 0.000 2.733 215 T HA 0.459 4.809 4.350 0.000 0.000 0.294 215 T C 0.258 174.906 174.700 -0.086 0.000 0.956 215 T CA -0.151 61.919 62.100 -0.051 0.000 0.987 215 T CB -0.352 68.506 68.868 -0.015 0.000 0.920 215 T HN 0.205 nan 8.240 nan 0.000 0.470 216 I N 4.599 125.133 120.570 -0.060 0.000 2.382 216 I HA 0.472 4.642 4.170 0.000 0.000 0.285 216 I C 0.107 176.189 176.117 -0.058 0.000 1.007 216 I CA -0.817 60.442 61.300 -0.069 0.000 1.142 216 I CB 0.813 38.801 38.000 -0.020 0.000 1.289 216 I HN 0.214 nan 8.210 nan 0.000 0.453 217 R N 4.603 125.040 120.500 -0.106 0.000 2.686 217 R HA 0.873 5.213 4.340 0.000 0.000 0.283 217 R C -1.191 175.048 176.300 -0.102 0.000 0.978 217 R CA -0.972 55.090 56.100 -0.064 0.000 0.897 217 R CB 2.543 32.866 30.300 0.038 0.000 1.192 217 R HN 0.679 nan 8.270 nan 0.000 0.457 218 A N 0.570 123.347 122.820 -0.071 0.000 2.449 218 A HA 0.905 5.225 4.320 0.000 0.000 0.302 218 A C -0.499 177.009 177.584 -0.127 0.000 1.048 218 A CA -0.161 51.812 52.037 -0.107 0.000 0.708 218 A CB 2.227 21.161 19.000 -0.109 0.000 1.274 218 A HN 0.813 nan 8.150 nan 0.000 0.410 219 G N -0.270 108.421 108.800 -0.181 0.000 2.315 219 G HA2 0.469 4.429 3.960 0.000 0.000 0.294 219 G HA3 0.469 4.429 3.960 0.000 0.000 0.294 219 G C -1.756 172.972 174.900 -0.286 0.000 1.300 219 G CA -0.760 44.167 45.100 -0.288 0.000 0.843 219 G HN 0.660 nan 8.290 nan 0.000 0.527 220 Y N 0.157 120.450 120.300 -0.011 0.000 2.346 220 Y HA 0.341 4.891 4.550 0.000 0.000 0.330 220 Y C 2.094 177.979 175.900 -0.024 0.000 1.178 220 Y CA -0.061 58.015 58.100 -0.039 0.000 1.331 220 Y CB 1.165 39.599 38.460 -0.042 0.000 1.253 220 Y HN 0.244 nan 8.280 nan 0.000 0.529 221 V N 2.861 122.824 119.914 0.082 0.000 2.278 221 V HA -0.416 3.704 4.120 0.000 0.000 0.251 221 V C 2.206 178.356 176.094 0.095 0.000 1.062 221 V CA 2.602 64.931 62.300 0.048 0.000 1.038 221 V CB -0.676 31.068 31.823 -0.131 0.000 0.646 221 V HN 0.935 nan 8.190 nan 0.000 0.447 222 K N 0.188 120.633 120.400 0.075 0.000 2.113 222 K HA -0.259 4.061 4.320 0.000 0.000 0.208 222 K C 1.462 178.111 176.600 0.081 0.000 1.047 222 K CA 2.292 58.619 56.287 0.066 0.000 0.928 222 K CB -0.455 32.065 32.500 0.033 0.000 0.716 222 K HN 0.468 nan 8.250 nan 0.000 0.446 223 D N 0.054 120.520 120.400 0.111 0.000 2.346 223 D HA 0.028 4.668 4.640 0.000 0.000 0.206 223 D C 1.580 177.938 176.300 0.096 0.000 1.001 223 D CA 0.524 54.581 54.000 0.095 0.000 0.871 223 D CB 0.315 41.182 40.800 0.111 0.000 0.943 223 D HN 0.165 nan 8.370 nan 0.000 0.518 224 L N 0.535 121.841 121.223 0.138 0.000 2.515 224 L HA 0.220 4.560 4.340 0.000 0.000 0.223 224 L C 2.052 179.055 176.870 0.220 0.000 1.079 224 L CA 0.209 55.178 54.840 0.215 0.000 0.857 224 L CB 0.048 42.292 42.059 0.308 0.000 1.050 224 L HN -0.083 nan 8.230 nan 0.000 0.476 225 I N -0.371 120.308 120.570 0.182 0.000 2.399 225 I HA -0.318 3.852 4.170 0.000 0.000 0.254 225 I C 1.813 177.997 176.117 0.111 0.000 1.146 225 I CA 1.485 62.894 61.300 0.181 0.000 1.412 225 I CB 0.094 38.191 38.000 0.161 0.000 1.076 225 I HN 0.249 nan 8.210 nan 0.000 0.432 226 R N 0.119 120.645 120.500 0.043 0.000 2.543 226 R HA 0.175 4.515 4.340 0.000 0.000 0.323 226 R C 0.196 176.431 176.300 -0.109 0.000 1.002 226 R CA -0.206 55.888 56.100 -0.011 0.000 1.106 226 R CB 0.365 30.669 30.300 0.006 0.000 1.280 226 R HN 0.351 nan 8.270 nan 0.000 0.549 227 E N 1.227 121.292 120.200 -0.224 0.000 2.349 227 E HA -0.011 4.339 4.350 0.000 0.000 0.265 227 E C -1.021 175.131 176.600 -0.746 0.000 1.064 227 E CA -0.390 55.747 56.400 -0.440 0.000 0.886 227 E CB 0.930 30.352 29.700 -0.462 0.000 1.036 227 E HN -0.095 nan 8.360 nan 0.000 0.413 228 D N 2.710 122.791 120.400 -0.532 0.000 2.313 228 D HA 0.117 4.757 4.640 0.000 0.000 0.239 228 D C -0.716 175.333 176.300 -0.418 0.000 1.142 228 D CA -0.295 53.473 54.000 -0.387 0.000 0.847 228 D CB 0.353 41.066 40.800 -0.145 0.000 1.082 228 D HN 0.337 nan 8.370 nan 0.000 0.480 229 F N 2.702 122.682 119.950 0.050 0.000 2.641 229 F HA 0.417 4.944 4.527 0.000 0.000 0.302 229 F C 1.558 177.348 175.800 -0.017 0.000 1.098 229 F CA 0.222 58.187 58.000 -0.059 0.000 1.318 229 F CB 0.029 38.874 39.000 -0.259 0.000 1.035 229 F HN 0.615 nan 8.300 nan 0.000 0.551 230 G N 0.247 109.166 108.800 0.199 0.000 2.725 230 G HA2 -0.208 3.753 3.960 0.000 0.000 0.220 230 G HA3 -0.208 3.753 3.960 0.000 0.000 0.220 230 G C -0.702 174.399 174.900 0.335 0.000 1.357 230 G CA -0.925 44.295 45.100 0.201 0.000 0.866 230 G HN 0.080 nan 8.290 nan 0.000 0.548 231 D N 2.233 122.782 120.400 0.248 0.000 2.368 231 D HA 0.384 5.024 4.640 0.000 0.000 0.240 231 D C -1.369 175.099 176.300 0.280 0.000 1.169 231 D CA 0.126 54.256 54.000 0.217 0.000 0.906 231 D CB 0.624 41.508 40.800 0.140 0.000 1.187 231 D HN 0.370 nan 8.370 nan 0.000 0.435 232 P HA 0.184 nan 4.420 nan 0.000 0.275 232 P C -2.598 174.742 177.300 0.066 0.000 1.266 232 P CA -1.036 62.046 63.100 -0.030 0.000 0.793 232 P CB -0.147 31.483 31.700 -0.116 0.000 1.074 233 P HA 0.282 nan 4.420 nan 0.000 0.279 233 P C -0.751 176.741 177.300 0.320 0.000 1.252 233 P CA 0.035 63.200 63.100 0.109 0.000 0.811 233 P CB 0.979 32.730 31.700 0.083 0.000 1.035 234 H N 0.154 119.256 119.070 0.053 0.000 2.797 234 H HA 0.671 5.227 4.556 0.000 0.000 0.372 234 H C -0.104 175.216 175.328 -0.013 0.000 1.168 234 H CA -1.117 54.939 56.048 0.013 0.000 1.163 234 H CB 2.265 32.044 29.762 0.029 0.000 1.778 234 H HN 0.369 nan 8.280 nan 0.000 0.551 235 I N -0.255 120.348 120.570 0.054 0.000 2.865 235 I HA 0.451 4.621 4.170 0.000 0.000 0.302 235 I C -1.747 174.323 176.117 -0.079 0.000 1.140 235 I CA -1.231 60.050 61.300 -0.032 0.000 1.021 235 I CB 2.289 40.226 38.000 -0.105 0.000 1.233 235 I HN 0.219 nan 8.210 nan 0.000 0.427 236 L N 5.475 126.649 121.223 -0.082 0.000 2.341 236 L HA 0.696 5.036 4.340 0.000 0.000 0.278 236 L C -1.166 175.667 176.870 -0.062 0.000 1.005 236 L CA -0.349 54.444 54.840 -0.077 0.000 0.818 236 L CB 1.528 43.554 42.059 -0.055 0.000 1.259 236 L HN 0.596 nan 8.230 nan 0.000 0.418 237 I N 5.273 125.811 120.570 -0.054 0.000 2.436 237 I HA 0.397 4.567 4.170 0.000 0.000 0.289 237 I C -0.898 175.198 176.117 -0.036 0.000 1.010 237 I CA -0.838 60.442 61.300 -0.034 0.000 1.098 237 I CB 2.120 40.103 38.000 -0.028 0.000 1.266 237 I HN 0.201 nan 8.210 nan 0.000 0.434 238 V N 8.294 128.196 119.914 -0.021 0.000 2.277 238 V HA 0.296 4.416 4.120 0.000 0.000 0.269 238 V C -2.169 173.882 176.094 -0.071 0.000 1.036 238 V CA -1.708 60.601 62.300 0.015 0.000 0.821 238 V CB 0.952 32.840 31.823 0.107 0.000 1.052 238 V HN 0.537 nan 8.190 nan 0.000 0.462 239 P HA 0.226 nan 4.420 nan 0.000 0.270 239 P C 0.540 177.863 177.300 0.039 0.000 1.223 239 P CA 0.349 63.357 63.100 -0.153 0.000 0.785 239 P CB 0.875 32.409 31.700 -0.277 0.000 0.923 240 G N 1.152 110.092 108.800 0.234 0.000 2.882 240 G HA2 0.228 4.188 3.960 0.000 0.000 0.164 240 G HA3 0.228 4.188 3.960 0.000 0.000 0.164 240 G C -0.580 174.333 174.900 0.023 0.000 1.429 240 G CA -0.435 44.682 45.100 0.028 0.000 1.059 240 G HN 0.432 nan 8.290 nan 0.000 0.581 241 K N 0.272 120.649 120.400 -0.038 0.000 2.379 241 K HA 0.295 4.615 4.320 0.000 0.000 0.284 241 K C -0.117 176.481 176.600 -0.004 0.000 1.044 241 K CA -0.101 56.165 56.287 -0.036 0.000 0.974 241 K CB 0.071 32.530 32.500 -0.069 0.000 0.962 241 K HN 0.191 nan 8.250 nan 0.000 0.474 242 L N 3.755 124.982 121.223 0.006 0.000 2.399 242 L HA 0.250 4.590 4.340 0.000 0.000 0.266 242 L C 0.224 177.085 176.870 -0.015 0.000 1.114 242 L CA -0.773 54.087 54.840 0.033 0.000 0.804 242 L CB 0.719 42.775 42.059 -0.006 0.000 1.146 242 L HN 0.659 nan 8.230 nan 0.000 0.451 243 H N 0.240 119.278 119.070 -0.053 0.000 2.488 243 H HA 0.191 4.747 4.556 0.000 0.000 0.347 243 H C 0.726 176.043 175.328 -0.018 0.000 1.174 243 H CA -0.343 55.697 56.048 -0.014 0.000 1.307 243 H CB 1.291 31.064 29.762 0.020 0.000 1.517 243 H HN 0.410 nan 8.280 nan 0.000 0.554 244 I N 1.350 121.990 120.570 0.116 0.000 2.264 244 I HA -0.225 3.945 4.170 0.000 0.000 0.248 244 I C 2.358 178.523 176.117 0.079 0.000 1.111 244 I CA 1.121 62.464 61.300 0.073 0.000 1.382 244 I CB -0.350 37.689 38.000 0.066 0.000 1.060 244 I HN 0.471 nan 8.210 nan 0.000 0.418 245 V N 0.074 120.058 119.914 0.116 0.000 2.667 245 V HA -0.219 3.901 4.120 0.000 0.000 0.252 245 V C 2.266 178.393 176.094 0.055 0.000 1.065 245 V CA 1.686 64.047 62.300 0.102 0.000 1.083 245 V CB -0.308 31.604 31.823 0.148 0.000 0.692 245 V HN 0.474 nan 8.190 nan 0.000 0.468 246 E N 0.196 120.373 120.200 -0.038 0.000 2.072 246 E HA -0.128 4.222 4.350 0.000 0.000 0.191 246 E C 2.306 178.895 176.600 -0.018 0.000 0.985 246 E CA 1.220 57.547 56.400 -0.122 0.000 0.801 246 E CB -0.330 29.229 29.700 -0.235 0.000 0.750 246 E HN 0.672 nan 8.360 nan 0.000 0.452 247 A N 1.712 124.529 122.820 -0.005 0.000 1.877 247 A HA -0.243 4.077 4.320 0.000 0.000 0.216 247 A C 1.935 179.532 177.584 0.023 0.000 1.186 247 A CA 1.485 53.521 52.037 -0.003 0.000 0.620 247 A CB -0.471 18.527 19.000 -0.004 0.000 0.822 247 A HN 0.163 nan 8.150 nan 0.000 0.443 248 E N -1.779 118.446 120.200 0.043 0.000 2.118 248 E HA -0.236 4.114 4.350 0.000 0.000 0.195 248 E C 1.848 178.479 176.600 0.051 0.000 0.992 248 E CA 1.557 57.981 56.400 0.040 0.000 0.804 248 E CB -0.297 29.433 29.700 0.050 0.000 0.741 248 E HN 0.808 nan 8.360 nan 0.000 0.458 249 Y N 1.255 121.533 120.300 -0.037 0.000 2.184 249 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 249 Y C 1.988 177.853 175.900 -0.057 0.000 1.129 249 Y CA 1.106 59.181 58.100 -0.041 0.000 1.144 249 Y CB -0.143 38.292 38.460 -0.042 0.000 0.995 249 Y HN -0.079 nan 8.280 nan 0.000 0.513 250 L N -1.122 120.212 121.223 0.185 0.000 2.079 250 L HA -0.248 4.092 4.340 0.000 0.000 0.210 250 L C 2.246 179.100 176.870 -0.027 0.000 1.081 250 L CA 1.265 56.148 54.840 0.070 0.000 0.752 250 L CB -0.743 41.312 42.059 -0.007 0.000 0.896 250 L HN 0.154 nan 8.230 nan 0.000 0.433 251 V N -0.801 119.090 119.914 -0.037 0.000 2.283 251 V HA -0.170 3.950 4.120 0.000 0.000 0.243 251 V C 2.431 178.476 176.094 -0.081 0.000 1.039 251 V CA 1.460 63.726 62.300 -0.056 0.000 1.016 251 V CB -0.355 31.445 31.823 -0.038 0.000 0.650 251 V HN 0.379 nan 8.190 nan 0.000 0.449 252 E N -0.269 119.865 120.200 -0.109 0.000 2.152 252 E HA -0.056 4.294 4.350 0.000 0.000 0.192 252 E C 1.982 178.453 176.600 -0.216 0.000 0.983 252 E CA 1.036 57.349 56.400 -0.145 0.000 0.818 252 E CB 0.097 29.709 29.700 -0.146 0.000 0.758 252 E HN 0.464 nan 8.360 nan 0.000 0.467 253 I N -0.782 119.593 120.570 -0.325 0.000 3.718 253 I HA 0.109 4.279 4.170 0.000 0.000 0.297 253 I C 1.696 177.699 176.117 -0.189 0.000 1.220 253 I CA 0.409 61.486 61.300 -0.372 0.000 1.381 253 I CB -0.553 36.928 38.000 -0.865 0.000 1.238 253 I HN -0.153 nan 8.210 nan 0.000 0.448 254 A N 0.449 123.199 122.820 -0.118 0.000 2.379 254 A HA 0.488 4.808 4.320 0.000 0.000 0.236 254 A C 1.652 179.207 177.584 -0.049 0.000 1.272 254 A CA 0.494 52.500 52.037 -0.052 0.000 0.886 254 A CB -0.636 18.356 19.000 -0.012 0.000 0.962 254 A HN 0.507 nan 8.150 nan 0.000 0.504 255 G N -0.780 107.984 108.800 -0.060 0.000 2.225 255 G HA2 0.011 3.971 3.960 0.000 0.000 0.267 255 G HA3 0.011 3.971 3.960 0.000 0.000 0.267 255 G C 0.552 175.425 174.900 -0.045 0.000 1.024 255 G CA 0.597 45.671 45.100 -0.044 0.000 0.784 255 G HN 1.572 nan 8.290 nan 0.000 0.507 256 A N -0.101 122.680 122.820 -0.064 0.000 2.386 256 A HA 0.647 4.967 4.320 0.000 0.000 0.246 256 A C -1.386 176.152 177.584 -0.077 0.000 1.089 256 A CA -0.727 51.253 52.037 -0.094 0.000 0.790 256 A CB 0.252 19.182 19.000 -0.117 0.000 1.042 256 A HN 0.215 nan 8.150 nan 0.000 0.497 257 P HA 0.164 nan 4.420 nan 0.000 0.266 257 P C 0.566 177.855 177.300 -0.018 0.000 1.215 257 P CA -0.031 63.051 63.100 -0.030 0.000 0.763 257 P CB 0.437 32.145 31.700 0.012 0.000 0.806 258 R N 3.625 124.123 120.500 -0.002 0.000 2.316 258 R HA -0.200 4.140 4.340 0.000 0.000 0.232 258 R C 1.558 177.865 176.300 0.012 0.000 1.137 258 R CA 1.431 57.530 56.100 -0.001 0.000 1.012 258 R CB -0.040 30.261 30.300 0.001 0.000 0.859 258 R HN 0.573 nan 8.270 nan 0.000 0.474 259 E N 0.387 120.608 120.200 0.034 0.000 2.435 259 E HA -0.119 4.231 4.350 0.000 0.000 0.195 259 E C 1.625 178.257 176.600 0.053 0.000 1.029 259 E CA 0.681 57.112 56.400 0.052 0.000 0.865 259 E CB -0.245 29.507 29.700 0.086 0.000 0.833 259 E HN 0.673 nan 8.360 nan 0.000 0.510 260 I N -1.660 118.925 120.570 0.024 0.000 3.291 260 I HA -0.008 4.162 4.170 0.000 0.000 0.279 260 I C 1.879 177.995 176.117 -0.001 0.000 1.294 260 I CA 0.184 61.487 61.300 0.005 0.000 1.428 260 I CB -0.153 37.805 38.000 -0.070 0.000 1.070 260 I HN -0.040 nan 8.210 nan 0.000 0.478 261 L N 0.923 122.148 121.223 0.002 0.000 2.265 261 L HA 0.004 4.345 4.340 0.000 0.000 0.215 261 L C 1.070 177.944 176.870 0.008 0.000 1.117 261 L CA 0.669 55.512 54.840 0.004 0.000 0.782 261 L CB -0.419 41.643 42.059 0.005 0.000 0.914 261 L HN 0.236 nan 8.230 nan 0.000 0.441 262 R N 1.119 121.627 120.500 0.013 0.000 2.419 262 R HA 0.247 4.587 4.340 0.000 0.000 0.305 262 R C -0.444 175.861 176.300 0.009 0.000 1.242 262 R CA -0.221 55.886 56.100 0.012 0.000 1.105 262 R CB 0.052 30.361 30.300 0.016 0.000 1.116 262 R HN -0.077 nan 8.270 nan 0.000 0.523 263 V N 2.562 122.477 119.914 0.000 0.000 2.963 263 V HA -0.045 4.075 4.120 0.000 0.000 0.306 263 V C 1.511 177.599 176.094 -0.009 0.000 1.077 263 V CA -0.013 62.282 62.300 -0.008 0.000 1.124 263 V CB 0.770 32.580 31.823 -0.022 0.000 0.987 263 V HN 0.577 nan 8.190 nan 0.000 0.487 264 N N 0.917 119.610 118.700 -0.012 0.000 2.383 264 N HA 0.216 4.956 4.740 0.000 0.000 0.192 264 N C -0.397 175.102 175.510 -0.019 0.000 1.141 264 N CA 0.253 53.296 53.050 -0.011 0.000 0.851 264 N CB 0.215 38.697 38.487 -0.008 0.000 0.976 264 N HN 0.634 nan 8.380 nan 0.000 0.465 265 V N 0.000 119.898 119.914 -0.027 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 265 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556