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 2e08_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 GKSATVAYPK GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMELLLKVED 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N 2.197 122.094 119.914 -0.028 0.000 3.181 2 V HA 0.895 5.015 4.120 0.000 0.000 0.308 2 V C -2.181 173.835 176.094 -0.131 0.000 1.214 2 V CA -0.687 61.561 62.300 -0.087 0.000 1.053 2 V CB 2.956 34.662 31.823 -0.195 0.000 1.069 2 V HN 0.777 nan 8.190 nan 0.000 0.441 3 L N 3.811 124.950 121.223 -0.141 0.000 2.356 3 L HA 0.708 5.048 4.340 0.000 0.000 0.277 3 L C -1.772 175.023 176.870 -0.124 0.000 0.996 3 L CA -0.117 54.654 54.840 -0.114 0.000 0.822 3 L CB 1.621 43.631 42.059 -0.083 0.000 1.256 3 L HN 0.652 nan 8.230 nan 0.000 0.413 4 Y N 4.590 124.924 120.300 0.057 0.000 2.352 4 Y HA 0.552 5.102 4.550 0.000 0.000 0.339 4 Y C -0.782 175.126 175.900 0.013 0.000 0.992 4 Y CA -0.259 57.914 58.100 0.122 0.000 1.100 4 Y CB 1.576 40.091 38.460 0.092 0.000 1.192 4 Y HN 0.418 nan 8.280 nan 0.000 0.458 5 F N 4.438 124.566 119.950 0.297 0.000 2.361 5 F HA 0.515 5.042 4.527 0.000 0.000 0.364 5 F C -0.284 175.576 175.800 0.100 0.000 1.120 5 F CA -0.653 57.468 58.000 0.202 0.000 1.102 5 F CB 0.574 39.656 39.000 0.137 0.000 1.183 5 F HN 0.198 nan 8.300 nan 0.000 0.476 6 I N 2.912 123.572 120.570 0.149 0.000 2.418 6 I HA 0.437 4.607 4.170 0.000 0.000 0.287 6 I C 0.538 176.651 176.117 -0.007 0.000 1.008 6 I CA -0.812 60.522 61.300 0.056 0.000 1.104 6 I CB 1.701 39.711 38.000 0.017 0.000 1.264 6 I HN 0.634 nan 8.210 nan 0.000 0.438 7 G N 5.458 114.265 108.800 0.011 0.000 2.432 7 G HA2 0.446 4.406 3.960 0.000 0.000 0.257 7 G HA3 0.446 4.406 3.960 0.000 0.000 0.257 7 G C 0.472 175.376 174.900 0.005 0.000 1.238 7 G CA -0.395 44.708 45.100 0.004 0.000 0.838 7 G HN 0.687 nan 8.290 nan 0.000 0.547 8 L N 1.584 122.808 121.223 0.001 0.000 2.616 8 L HA 0.320 4.660 4.340 0.000 0.000 0.229 8 L C 1.530 178.430 176.870 0.051 0.000 1.110 8 L CA 0.651 55.508 54.840 0.028 0.000 0.884 8 L CB -0.557 41.532 42.059 0.049 0.000 1.115 8 L HN 0.971 nan 8.230 nan 0.000 0.481 9 G N -0.033 108.801 108.800 0.056 0.000 2.660 9 G HA2 -0.242 3.718 3.960 0.000 0.000 0.247 9 G HA3 -0.242 3.718 3.960 0.000 0.000 0.247 9 G C 0.194 175.146 174.900 0.088 0.000 1.328 9 G CA -0.282 44.862 45.100 0.073 0.000 0.884 9 G HN -0.001 nan 8.290 nan 0.000 0.531 10 L N -1.595 119.691 121.223 0.104 0.000 2.044 10 L HA 0.132 4.472 4.340 0.000 0.000 0.205 10 L C 2.299 179.287 176.870 0.196 0.000 1.075 10 L CA 2.188 57.107 54.840 0.131 0.000 0.747 10 L CB -0.245 41.884 42.059 0.116 0.000 0.903 10 L HN 0.617 nan 8.230 nan 0.000 0.435 11 Y N -0.387 119.929 120.300 0.027 0.000 2.846 11 Y HA 0.120 4.670 4.550 0.000 0.000 0.258 11 Y C 0.165 176.072 175.900 0.011 0.000 1.077 11 Y CA -0.410 57.700 58.100 0.016 0.000 1.270 11 Y CB 0.527 38.994 38.460 0.013 0.000 1.476 11 Y HN 0.309 nan 8.280 nan 0.000 0.460 12 D N -0.950 119.456 120.400 0.010 0.000 2.585 12 D HA 0.138 4.778 4.640 0.000 0.000 0.254 12 D C 0.730 177.023 176.300 -0.011 0.000 1.067 12 D CA -0.161 53.782 54.000 -0.095 0.000 1.090 12 D CB 0.240 41.001 40.800 -0.065 0.000 1.408 12 D HN 0.090 nan 8.370 nan 0.000 0.554 13 E N 0.473 120.658 120.200 -0.026 0.000 2.267 13 E HA -0.244 4.106 4.350 0.000 0.000 0.197 13 E C 1.048 177.658 176.600 0.017 0.000 0.998 13 E CA 0.965 57.366 56.400 0.001 0.000 0.830 13 E CB -0.275 29.419 29.700 -0.011 0.000 0.751 13 E HN 0.513 nan 8.360 nan 0.000 0.491 14 R N 0.485 121.000 120.500 0.025 0.000 2.313 14 R HA 0.040 4.380 4.340 0.000 0.000 0.199 14 R C 0.626 176.951 176.300 0.042 0.000 0.958 14 R CA 0.541 56.660 56.100 0.031 0.000 1.047 14 R CB 0.174 30.494 30.300 0.034 0.000 0.955 14 R HN 0.133 nan 8.270 nan 0.000 0.481 15 D N 0.831 121.263 120.400 0.053 0.000 2.349 15 D HA -0.000 4.640 4.640 0.000 0.000 0.224 15 D C 0.682 177.012 176.300 0.050 0.000 1.029 15 D CA 0.307 54.343 54.000 0.060 0.000 0.879 15 D CB 0.272 41.121 40.800 0.082 0.000 0.906 15 D HN 0.245 nan 8.370 nan 0.000 0.528 16 I N 1.742 122.335 120.570 0.038 0.000 2.638 16 I HA -0.009 4.161 4.170 0.000 0.000 0.286 16 I C 0.712 176.845 176.117 0.026 0.000 1.088 16 I CA -0.286 61.032 61.300 0.030 0.000 1.397 16 I CB 0.922 38.933 38.000 0.017 0.000 1.414 16 I HN -0.084 nan 8.210 nan 0.000 0.566 17 T N 3.337 117.908 114.554 0.027 0.000 2.868 17 T HA 0.150 4.500 4.350 0.000 0.000 0.292 17 T C 1.230 175.935 174.700 0.009 0.000 1.028 17 T CA -0.798 61.318 62.100 0.025 0.000 1.059 17 T CB 1.514 70.405 68.868 0.038 0.000 0.991 17 T HN 0.442 nan 8.240 nan 0.000 0.531 18 V N 1.759 121.677 119.914 0.007 0.000 2.332 18 V HA -0.162 3.958 4.120 0.000 0.000 0.248 18 V C 2.841 178.925 176.094 -0.018 0.000 1.055 18 V CA 2.280 64.577 62.300 -0.004 0.000 1.038 18 V CB -0.958 30.864 31.823 -0.001 0.000 0.651 18 V HN 1.044 nan 8.190 nan 0.000 0.450 19 K N 0.330 120.722 120.400 -0.012 0.000 2.032 19 K HA -0.188 4.132 4.320 0.000 0.000 0.209 19 K C 2.174 178.737 176.600 -0.061 0.000 1.048 19 K CA 1.918 58.187 56.287 -0.029 0.000 0.927 19 K CB -0.710 31.787 32.500 -0.005 0.000 0.712 19 K HN 0.479 nan 8.250 nan 0.000 0.441 20 G N 1.449 110.223 108.800 -0.042 0.000 2.422 20 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 20 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 20 G C 1.412 176.267 174.900 -0.076 0.000 1.146 20 G CA 0.895 45.958 45.100 -0.063 0.000 0.769 20 G HN 0.323 nan 8.290 nan 0.000 0.547 21 L N 0.524 121.717 121.223 -0.050 0.000 2.027 21 L HA 0.053 4.393 4.340 0.000 0.000 0.206 21 L C 2.583 179.414 176.870 -0.065 0.000 1.074 21 L CA 1.879 56.691 54.840 -0.046 0.000 0.745 21 L CB -0.477 41.566 42.059 -0.027 0.000 0.898 21 L HN 0.086 nan 8.230 nan 0.000 0.433 22 E N -0.043 120.116 120.200 -0.068 0.000 2.110 22 E HA -0.197 4.153 4.350 0.000 0.000 0.193 22 E C 2.346 178.877 176.600 -0.115 0.000 0.988 22 E CA 1.709 58.064 56.400 -0.076 0.000 0.804 22 E CB -0.309 29.354 29.700 -0.063 0.000 0.745 22 E HN 0.604 nan 8.360 nan 0.000 0.458 23 I N 0.756 121.220 120.570 -0.176 0.000 2.233 23 I HA -0.190 3.980 4.170 0.000 0.000 0.243 23 I C 2.443 178.413 176.117 -0.244 0.000 1.093 23 I CA 0.877 61.999 61.300 -0.297 0.000 1.380 23 I CB -0.334 37.334 38.000 -0.554 0.000 1.067 23 I HN -0.014 nan 8.210 nan 0.000 0.413 24 A N 0.921 123.634 122.820 -0.178 0.000 1.940 24 A HA -0.242 4.078 4.320 0.000 0.000 0.219 24 A C 2.276 179.819 177.584 -0.068 0.000 1.176 24 A CA 1.683 53.660 52.037 -0.099 0.000 0.631 24 A CB -0.496 18.466 19.000 -0.062 0.000 0.814 24 A HN 0.322 nan 8.150 nan 0.000 0.446 25 K N -0.650 119.708 120.400 -0.070 0.000 2.209 25 K HA -0.091 4.229 4.320 0.000 0.000 0.204 25 K C 1.093 177.659 176.600 -0.056 0.000 1.048 25 K CA 1.159 57.413 56.287 -0.055 0.000 0.940 25 K CB 0.001 32.472 32.500 -0.050 0.000 0.729 25 K HN 0.193 nan 8.250 nan 0.000 0.451 26 K N -0.023 120.338 120.400 -0.065 0.000 2.374 26 K HA 0.111 4.431 4.320 0.000 0.000 0.196 26 K C 0.285 176.862 176.600 -0.039 0.000 1.023 26 K CA 0.026 56.281 56.287 -0.053 0.000 1.103 26 K CB -0.000 32.468 32.500 -0.052 0.000 0.848 26 K HN 0.065 nan 8.250 nan 0.000 0.528 27 C N 1.946 121.226 119.300 -0.032 0.000 2.604 27 C HA 0.139 4.599 4.460 0.000 0.000 0.396 27 C C 1.835 176.786 174.990 -0.065 0.000 1.282 27 C CA -0.589 58.434 59.018 0.007 0.000 2.292 27 C CB 0.579 28.356 27.740 0.063 0.000 2.633 27 C HN 0.475 nan 8.230 nan 0.000 0.620 28 D N -0.277 120.059 120.400 -0.107 0.000 2.162 28 D HA 0.021 4.661 4.640 0.000 0.000 0.203 28 D C -0.341 175.607 176.300 -0.586 0.000 0.967 28 D CA 1.651 55.436 54.000 -0.357 0.000 0.840 28 D CB 0.144 40.700 40.800 -0.405 0.000 0.972 28 D HN 0.605 nan 8.370 nan 0.000 0.482 29 Y N -0.536 119.775 120.300 0.018 0.000 2.492 29 Y HA 0.429 4.979 4.550 0.000 0.000 0.346 29 Y C -0.351 175.542 175.900 -0.012 0.000 0.997 29 Y CA -1.023 57.055 58.100 -0.037 0.000 1.025 29 Y CB 2.323 40.790 38.460 0.011 0.000 1.263 29 Y HN -0.417 nan 8.280 nan 0.000 0.454 30 V N 4.299 124.225 119.914 0.019 0.000 2.483 30 V HA 0.491 4.611 4.120 0.000 0.000 0.297 30 V C -0.939 175.100 176.094 -0.092 0.000 1.027 30 V CA -0.984 61.341 62.300 0.042 0.000 0.855 30 V CB 1.036 32.872 31.823 0.020 0.000 0.995 30 V HN 0.535 nan 8.190 nan 0.000 0.424 31 F N 2.201 122.230 119.950 0.133 0.000 2.594 31 F HA 0.961 5.488 4.527 0.000 0.000 0.335 31 F C 0.471 176.345 175.800 0.123 0.000 1.058 31 F CA -0.485 57.617 58.000 0.169 0.000 0.981 31 F CB 2.114 41.254 39.000 0.232 0.000 1.289 31 F HN 0.645 nan 8.300 nan 0.000 0.490 32 A N 0.891 123.884 122.820 0.288 0.000 2.601 32 A HA 0.719 5.039 4.320 0.000 0.000 0.291 32 A C -1.836 175.652 177.584 -0.160 0.000 1.075 32 A CA -0.853 51.073 52.037 -0.185 0.000 0.671 32 A CB 1.730 20.567 19.000 -0.271 0.000 1.277 32 A HN 0.738 nan 8.150 nan 0.000 0.417 33 E N -0.728 119.119 120.200 -0.587 0.000 2.293 33 E HA 0.751 5.101 4.350 0.000 0.000 0.270 33 E C -1.545 174.626 176.600 -0.715 0.000 0.879 33 E CA -0.526 55.690 56.400 -0.308 0.000 0.756 33 E CB 1.290 30.914 29.700 -0.126 0.000 1.208 33 E HN 0.355 nan 8.360 nan 0.000 0.428 34 F N 1.934 121.897 119.950 0.022 0.000 2.790 34 F HA 0.241 4.768 4.527 0.000 0.000 0.371 34 F C -0.246 175.612 175.800 0.097 0.000 1.293 34 F CA -0.637 57.370 58.000 0.011 0.000 1.205 34 F CB 0.297 39.327 39.000 0.050 0.000 1.047 34 F HN 0.617 nan 8.300 nan 0.000 0.510 35 Y N -2.765 117.654 120.300 0.198 0.000 2.462 35 Y HA 0.182 4.732 4.550 0.000 0.000 0.253 35 Y C 1.925 177.908 175.900 0.138 0.000 1.095 35 Y CA 0.542 58.748 58.100 0.176 0.000 1.283 35 Y CB -1.075 37.473 38.460 0.146 0.000 1.138 35 Y HN 0.042 nan 8.280 nan 0.000 0.522 36 T N -2.585 111.841 114.554 -0.214 0.000 3.023 36 T HA 0.210 4.560 4.350 0.000 0.000 0.266 36 T C 0.771 175.477 174.700 0.011 0.000 1.093 36 T CA 0.705 62.745 62.100 -0.101 0.000 1.129 36 T CB -0.164 68.557 68.868 -0.245 0.000 0.899 36 T HN 0.270 nan 8.240 nan 0.000 0.491 37 S N -0.744 114.988 115.700 0.053 0.000 2.672 37 S HA 0.622 5.092 4.470 0.000 0.000 0.271 37 S C -2.470 172.204 174.600 0.123 0.000 1.171 37 S CA -0.967 57.291 58.200 0.096 0.000 0.817 37 S CB 1.348 64.588 63.200 0.067 0.000 1.150 37 S HN 0.361 nan 8.310 nan 0.000 0.478 38 L N 2.426 123.689 121.223 0.066 0.000 2.325 38 L HA 0.673 5.013 4.340 0.000 0.000 0.281 38 L C -0.975 175.880 176.870 -0.025 0.000 1.004 38 L CA -0.151 54.669 54.840 -0.034 0.000 0.823 38 L CB 1.208 43.078 42.059 -0.315 0.000 1.236 38 L HN 0.778 nan 8.230 nan 0.000 0.415 39 M N 5.535 125.118 119.600 -0.028 0.000 2.289 39 M HA 0.330 4.810 4.480 0.000 0.000 0.354 39 M C 1.024 177.201 176.300 -0.205 0.000 1.210 39 M CA -0.313 54.946 55.300 -0.067 0.000 1.174 39 M CB 1.355 33.937 32.600 -0.030 0.000 1.297 39 M HN 0.833 nan 8.290 nan 0.000 0.423 40 A N 1.937 124.633 122.820 -0.207 0.000 2.209 40 A HA 0.172 4.492 4.320 0.000 0.000 0.212 40 A C 1.620 178.880 177.584 -0.539 0.000 1.158 40 A CA 1.119 53.011 52.037 -0.242 0.000 0.742 40 A CB -0.349 18.658 19.000 0.011 0.000 0.790 40 A HN 0.906 nan 8.150 nan 0.000 0.472 41 G N -2.012 106.087 108.800 -1.168 0.000 3.453 41 G HA2 0.411 4.371 3.960 0.000 0.000 0.263 41 G HA3 0.411 4.371 3.960 0.000 0.000 0.263 41 G C 0.225 174.805 174.900 -0.532 0.000 1.060 41 G CA 0.827 45.181 45.100 -1.242 0.000 0.793 41 G HN 0.413 nan 8.290 nan 0.000 0.532 42 T N -0.611 113.719 114.554 -0.373 0.000 2.647 42 T HA 0.677 5.027 4.350 0.000 0.000 0.295 42 T C -0.772 173.805 174.700 -0.205 0.000 1.126 42 T CA 0.386 62.349 62.100 -0.228 0.000 1.040 42 T CB 1.570 70.329 68.868 -0.182 0.000 1.472 42 T HN 0.353 nan 8.240 nan 0.000 0.500 43 T N -0.219 114.230 114.554 -0.175 0.000 2.841 43 T HA 0.533 4.883 4.350 0.000 0.000 0.296 43 T C 0.791 175.371 174.700 -0.200 0.000 1.166 43 T CA -0.593 61.395 62.100 -0.186 0.000 1.007 43 T CB 1.109 69.902 68.868 -0.125 0.000 1.253 43 T HN 0.419 nan 8.240 nan 0.000 0.511 44 L N 1.753 122.843 121.223 -0.222 0.000 2.046 44 L HA 0.223 4.563 4.340 0.000 0.000 0.208 44 L C 2.563 179.383 176.870 -0.084 0.000 1.077 44 L CA 2.780 57.512 54.840 -0.180 0.000 0.747 44 L CB -1.336 40.635 42.059 -0.147 0.000 0.896 44 L HN 0.999 nan 8.230 nan 0.000 0.432 45 G N -0.730 108.026 108.800 -0.073 0.000 2.476 45 G HA2 -0.301 3.660 3.960 0.000 0.000 0.218 45 G HA3 -0.301 3.660 3.960 0.000 0.000 0.218 45 G C 1.760 176.635 174.900 -0.041 0.000 1.164 45 G CA 0.929 46.001 45.100 -0.046 0.000 0.768 45 G HN 0.414 nan 8.290 nan 0.000 0.560 46 R N -0.222 120.247 120.500 -0.053 0.000 2.096 46 R HA 0.081 4.421 4.340 0.000 0.000 0.235 46 R C 2.590 178.871 176.300 -0.031 0.000 1.127 46 R CA 0.984 57.059 56.100 -0.043 0.000 0.968 46 R CB -0.333 29.933 30.300 -0.055 0.000 0.861 46 R HN 0.402 nan 8.270 nan 0.000 0.440 47 I N 0.775 121.326 120.570 -0.032 0.000 2.202 47 I HA -0.272 3.898 4.170 0.000 0.000 0.242 47 I C 2.425 178.546 176.117 0.006 0.000 1.091 47 I CA 1.343 62.642 61.300 -0.001 0.000 1.368 47 I CB -0.315 37.705 38.000 0.034 0.000 1.058 47 I HN 0.218 nan 8.210 nan 0.000 0.410 48 Q N 0.692 120.493 119.800 0.001 0.000 2.096 48 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 48 Q C 2.249 178.244 176.000 -0.009 0.000 0.982 48 Q CA 1.665 57.468 55.803 0.000 0.000 0.850 48 Q CB -0.167 28.569 28.738 -0.004 0.000 0.901 48 Q HN 0.406 nan 8.270 nan 0.000 0.422 49 K N 0.611 121.003 120.400 -0.013 0.000 2.026 49 K HA -0.191 4.129 4.320 0.000 0.000 0.208 49 K C 2.075 178.667 176.600 -0.013 0.000 1.048 49 K CA 0.948 57.226 56.287 -0.015 0.000 0.929 49 K CB -0.120 32.370 32.500 -0.017 0.000 0.713 49 K HN 0.093 nan 8.250 nan 0.000 0.439 50 L N 1.366 122.582 121.223 -0.011 0.000 2.046 50 L HA -0.093 4.248 4.340 0.000 0.000 0.208 50 L C 1.936 178.799 176.870 -0.012 0.000 1.077 50 L CA 1.620 56.454 54.840 -0.010 0.000 0.747 50 L CB -0.158 41.897 42.059 -0.006 0.000 0.896 50 L HN 0.250 nan 8.230 nan 0.000 0.432 51 I N -0.617 119.946 120.570 -0.010 0.000 2.876 51 I HA 0.046 4.216 4.170 0.000 0.000 0.264 51 I C 1.498 177.603 176.117 -0.021 0.000 1.204 51 I CA 0.744 62.035 61.300 -0.015 0.000 1.485 51 I CB -0.568 37.426 38.000 -0.009 0.000 1.103 51 I HN 0.515 nan 8.210 nan 0.000 0.446 52 G N 2.102 110.891 108.800 -0.019 0.000 2.221 52 G HA2 -0.230 3.730 3.960 0.000 0.000 0.265 52 G HA3 -0.230 3.730 3.960 0.000 0.000 0.265 52 G C 0.013 174.896 174.900 -0.027 0.000 1.041 52 G CA 0.107 45.193 45.100 -0.023 0.000 0.807 52 G HN 0.272 nan 8.290 nan 0.000 0.502 53 K N -0.385 120.001 120.400 -0.024 0.000 2.508 53 K HA 0.397 4.718 4.320 0.000 0.000 0.260 53 K C -0.351 176.236 176.600 -0.023 0.000 0.949 53 K CA -0.884 55.385 56.287 -0.030 0.000 0.834 53 K CB 2.025 34.504 32.500 -0.034 0.000 1.365 53 K HN 0.342 nan 8.250 nan 0.000 0.437 54 E N 2.426 122.609 120.200 -0.028 0.000 2.316 54 E HA 0.225 4.575 4.350 0.000 0.000 0.275 54 E C -0.756 175.823 176.600 -0.035 0.000 1.029 54 E CA -0.281 56.105 56.400 -0.024 0.000 0.871 54 E CB 0.589 30.274 29.700 -0.025 0.000 1.022 54 E HN 0.364 nan 8.360 nan 0.000 0.418 55 I N 5.048 125.611 120.570 -0.013 0.000 2.339 55 I HA 0.266 4.436 4.170 0.000 0.000 0.290 55 I C 0.246 176.361 176.117 -0.003 0.000 0.994 55 I CA -0.652 60.646 61.300 -0.003 0.000 1.191 55 I CB 1.372 39.416 38.000 0.074 0.000 1.343 55 I HN 0.440 nan 8.210 nan 0.000 0.458 56 R N 6.446 126.890 120.500 -0.094 0.000 2.210 56 R HA 0.438 4.778 4.340 0.000 0.000 0.338 56 R C -1.133 175.254 176.300 0.144 0.000 1.062 56 R CA -0.441 55.634 56.100 -0.041 0.000 0.902 56 R CB 0.824 30.983 30.300 -0.234 0.000 1.050 56 R HN 0.444 nan 8.270 nan 0.000 0.461 57 V N 6.904 126.932 119.914 0.190 0.000 2.530 57 V HA 0.214 4.334 4.120 0.000 0.000 0.282 57 V C 0.415 176.677 176.094 0.281 0.000 1.048 57 V CA -0.286 62.177 62.300 0.271 0.000 0.997 57 V CB 1.163 33.165 31.823 0.299 0.000 0.987 57 V HN 0.668 nan 8.190 nan 0.000 0.477 58 L N 4.217 125.640 121.223 0.334 0.000 2.330 58 L HA 0.617 4.957 4.340 0.000 0.000 0.271 58 L C 0.501 177.574 176.870 0.338 0.000 1.013 58 L CA -0.377 54.657 54.840 0.323 0.000 0.816 58 L CB 2.184 44.467 42.059 0.373 0.000 1.287 58 L HN 0.776 nan 8.230 nan 0.000 0.435 59 S N 0.744 116.583 115.700 0.231 0.000 2.693 59 S HA 0.326 4.796 4.470 0.000 0.000 0.276 59 S C 0.888 175.483 174.600 -0.009 0.000 1.192 59 S CA -0.667 57.615 58.200 0.137 0.000 0.994 59 S CB 1.619 64.851 63.200 0.052 0.000 1.012 59 S HN 0.725 nan 8.310 nan 0.000 0.550 60 R N 0.411 120.627 120.500 -0.473 0.000 2.105 60 R HA -0.164 4.176 4.340 0.000 0.000 0.239 60 R C 2.177 178.340 176.300 -0.228 0.000 1.135 60 R CA 1.945 57.567 56.100 -0.797 0.000 0.967 60 R CB -0.431 29.298 30.300 -0.952 0.000 0.861 60 R HN 0.926 nan 8.270 nan 0.000 0.442 61 E N -0.008 120.112 120.200 -0.135 0.000 2.072 61 E HA -0.184 4.166 4.350 0.000 0.000 0.191 61 E C 1.256 177.857 176.600 0.002 0.000 0.985 61 E CA 1.454 57.821 56.400 -0.054 0.000 0.801 61 E CB 0.043 29.718 29.700 -0.041 0.000 0.750 61 E HN 0.348 nan 8.360 nan 0.000 0.452 62 D N 0.142 120.562 120.400 0.033 0.000 2.116 62 D HA -0.169 4.471 4.640 0.000 0.000 0.193 62 D C 2.054 178.413 176.300 0.098 0.000 0.998 62 D CA 1.236 55.275 54.000 0.065 0.000 0.836 62 D CB -0.261 40.602 40.800 0.105 0.000 0.951 62 D HN 0.118 nan 8.370 nan 0.000 0.449 63 V N 1.460 121.470 119.914 0.160 0.000 2.229 63 V HA -0.210 3.911 4.120 0.000 0.000 0.243 63 V C 2.360 178.530 176.094 0.128 0.000 1.042 63 V CA 1.736 64.162 62.300 0.210 0.000 1.000 63 V CB -0.570 31.450 31.823 0.328 0.000 0.637 63 V HN 0.187 nan 8.190 nan 0.000 0.446 64 E N 0.093 120.345 120.200 0.087 0.000 2.118 64 E HA -0.188 4.162 4.350 0.000 0.000 0.195 64 E C 2.104 178.721 176.600 0.029 0.000 0.992 64 E CA 1.366 57.792 56.400 0.043 0.000 0.804 64 E CB -0.149 29.559 29.700 0.014 0.000 0.741 64 E HN 0.526 nan 8.360 nan 0.000 0.458 65 L N -0.546 120.692 121.223 0.025 0.000 2.357 65 L HA 0.074 4.414 4.340 0.000 0.000 0.211 65 L C 0.892 177.773 176.870 0.019 0.000 1.075 65 L CA 0.599 55.447 54.840 0.013 0.000 0.830 65 L CB 0.046 42.104 42.059 -0.002 0.000 0.996 65 L HN -0.002 nan 8.230 nan 0.000 0.467 66 N N -1.139 117.578 118.700 0.029 0.000 2.365 66 N HA 0.074 4.814 4.740 0.000 0.000 0.257 66 N C 0.876 176.377 175.510 -0.015 0.000 1.287 66 N CA -0.212 52.839 53.050 0.001 0.000 0.882 66 N CB 0.475 38.950 38.487 -0.020 0.000 1.250 66 N HN -0.003 nan 8.380 nan 0.000 0.507 67 F N 2.976 122.843 119.950 -0.138 0.000 2.126 67 F HA -0.196 4.331 4.527 0.000 0.000 0.299 67 F C 2.517 178.179 175.800 -0.229 0.000 1.096 67 F CA 1.574 59.435 58.000 -0.231 0.000 1.255 67 F CB 0.214 39.074 39.000 -0.234 0.000 0.997 67 F HN 0.179 nan 8.300 nan 0.000 0.479 68 E N -0.426 119.743 120.200 -0.052 0.000 2.409 68 E HA -0.189 4.161 4.350 0.000 0.000 0.198 68 E C 1.013 177.511 176.600 -0.169 0.000 1.024 68 E CA 1.468 57.797 56.400 -0.118 0.000 0.861 68 E CB -0.953 28.733 29.700 -0.023 0.000 0.788 68 E HN 0.599 nan 8.360 nan 0.000 0.521 69 N N -0.103 118.495 118.700 -0.170 0.000 2.348 69 N HA 0.239 4.979 4.740 0.000 0.000 0.183 69 N C 1.678 177.070 175.510 -0.196 0.000 1.094 69 N CA 0.056 53.018 53.050 -0.147 0.000 0.885 69 N CB 0.504 38.937 38.487 -0.089 0.000 1.065 69 N HN 0.074 nan 8.380 nan 0.000 0.472 70 I N -0.523 119.872 120.570 -0.292 0.000 3.172 70 I HA 0.039 4.209 4.170 0.000 0.000 0.278 70 I C 1.354 177.096 176.117 -0.625 0.000 1.174 70 I CA 0.463 61.562 61.300 -0.335 0.000 1.445 70 I CB 0.407 38.247 38.000 -0.267 0.000 1.175 70 I HN -0.066 nan 8.210 nan 0.000 0.447 71 V N 0.635 119.977 119.914 -0.953 0.000 2.627 71 V HA 0.005 4.125 4.120 0.000 0.000 0.239 71 V C 2.211 177.869 176.094 -0.726 0.000 1.077 71 V CA 0.586 62.149 62.300 -1.228 0.000 1.103 71 V CB -0.193 30.493 31.823 -1.894 0.000 0.802 71 V HN 0.223 nan 8.190 nan 0.000 0.482 72 L N 0.407 121.235 121.223 -0.658 0.000 2.081 72 L HA -0.154 4.186 4.340 0.000 0.000 0.212 72 L C -0.109 176.631 176.870 -0.216 0.000 1.080 72 L CA 1.897 56.526 54.840 -0.352 0.000 0.754 72 L CB -1.998 39.914 42.059 -0.245 0.000 0.893 72 L HN 0.358 nan 8.230 nan 0.000 0.433 73 P HA -0.186 nan 4.420 nan 0.000 0.215 73 P C 1.923 179.163 177.300 -0.100 0.000 1.153 73 P CA 1.401 64.421 63.100 -0.133 0.000 0.853 73 P CB 0.076 31.697 31.700 -0.133 0.000 0.788 74 L N -1.511 119.639 121.223 -0.122 0.000 2.217 74 L HA -0.040 4.300 4.340 0.000 0.000 0.211 74 L C 2.282 179.171 176.870 0.031 0.000 1.107 74 L CA 1.033 55.843 54.840 -0.051 0.000 0.783 74 L CB -0.929 41.058 42.059 -0.119 0.000 0.919 74 L HN -0.062 nan 8.230 nan 0.000 0.442 75 A N -0.092 122.711 122.820 -0.028 0.000 2.168 75 A HA -0.123 4.197 4.320 0.000 0.000 0.215 75 A C 2.145 179.727 177.584 -0.003 0.000 1.152 75 A CA 0.965 52.998 52.037 -0.007 0.000 0.716 75 A CB -0.247 18.712 19.000 -0.069 0.000 0.794 75 A HN 0.323 nan 8.150 nan 0.000 0.465 76 K N -0.561 119.832 120.400 -0.012 0.000 2.365 76 K HA 0.013 4.333 4.320 0.000 0.000 0.197 76 K C 0.474 177.082 176.600 0.014 0.000 1.042 76 K CA 0.861 57.145 56.287 -0.005 0.000 0.987 76 K CB 0.230 32.719 32.500 -0.018 0.000 0.779 76 K HN 0.324 nan 8.250 nan 0.000 0.484 77 E N -0.120 120.100 120.200 0.033 0.000 2.676 77 E HA 0.177 4.527 4.350 0.000 0.000 0.225 77 E C -0.386 176.256 176.600 0.070 0.000 0.944 77 E CA 0.053 56.480 56.400 0.045 0.000 1.156 77 E CB 0.697 30.425 29.700 0.046 0.000 1.117 77 E HN 0.207 nan 8.360 nan 0.000 0.523 78 N N 0.600 119.355 118.700 0.092 0.000 2.774 78 N HA 0.221 4.961 4.740 0.000 0.000 0.264 78 N C -1.302 174.266 175.510 0.097 0.000 1.415 78 N CA -0.566 52.550 53.050 0.111 0.000 0.815 78 N CB 1.426 40.055 38.487 0.238 0.000 1.514 78 N HN -0.209 nan 8.380 nan 0.000 0.523 79 D N 0.669 121.120 120.400 0.086 0.000 2.313 79 D HA 0.420 5.060 4.640 0.000 0.000 0.239 79 D C -0.692 175.708 176.300 0.166 0.000 1.142 79 D CA 0.044 54.112 54.000 0.113 0.000 0.847 79 D CB 1.125 41.998 40.800 0.121 0.000 1.082 79 D HN 0.063 nan 8.370 nan 0.000 0.480 80 V N 1.471 121.497 119.914 0.186 0.000 2.680 80 V HA 0.864 4.984 4.120 0.000 0.000 0.309 80 V C -0.023 176.228 176.094 0.262 0.000 1.052 80 V CA -0.959 61.487 62.300 0.243 0.000 0.908 80 V CB 1.843 33.795 31.823 0.215 0.000 1.001 80 V HN 0.611 nan 8.190 nan 0.000 0.431 81 A N 3.306 126.296 122.820 0.283 0.000 2.374 81 A HA 0.898 5.218 4.320 0.000 0.000 0.317 81 A C -1.486 176.275 177.584 0.294 0.000 1.094 81 A CA -0.429 51.762 52.037 0.258 0.000 0.765 81 A CB 1.458 20.565 19.000 0.178 0.000 1.268 81 A HN 0.817 nan 8.150 nan 0.000 0.438 82 F N 2.970 122.917 119.950 -0.004 0.000 2.496 82 F HA 0.628 5.155 4.527 0.000 0.000 0.341 82 F C -1.139 174.631 175.800 -0.050 0.000 1.134 82 F CA -1.194 56.785 58.000 -0.034 0.000 0.968 82 F CB 0.908 39.786 39.000 -0.205 0.000 1.205 82 F HN 0.465 nan 8.300 nan 0.000 0.436 83 L N 5.169 126.143 121.223 -0.414 0.000 2.343 83 L HA 0.767 5.107 4.340 0.000 0.000 0.275 83 L C 0.155 176.555 176.870 -0.784 0.000 1.056 83 L CA -0.678 53.896 54.840 -0.442 0.000 0.804 83 L CB 1.822 43.743 42.059 -0.230 0.000 1.203 83 L HN 0.725 nan 8.230 nan 0.000 0.440 84 T N -0.425 113.803 114.554 -0.543 0.000 2.868 84 T HA 0.587 4.937 4.350 0.000 0.000 0.306 84 T C -2.930 171.614 174.700 -0.260 0.000 1.224 84 T CA -2.069 59.717 62.100 -0.524 0.000 1.012 84 T CB 2.315 70.956 68.868 -0.379 0.000 1.221 84 T HN 0.170 nan 8.240 nan 0.000 0.499 85 P HA 0.464 nan 4.420 nan 0.000 0.272 85 P C 1.188 178.488 177.300 -0.000 0.000 1.240 85 P CA 1.237 64.328 63.100 -0.014 0.000 0.791 85 P CB 0.092 31.821 31.700 0.049 0.000 0.978 86 G N 1.263 110.090 108.800 0.045 0.000 2.614 86 G HA2 -0.246 3.714 3.960 0.000 0.000 0.303 86 G HA3 -0.246 3.714 3.960 0.000 0.000 0.303 86 G C -0.460 174.475 174.900 0.058 0.000 1.270 86 G CA 0.187 45.324 45.100 0.062 0.000 0.988 86 G HN 0.681 nan 8.290 nan 0.000 0.551 87 D N 1.760 122.205 120.400 0.075 0.000 2.198 87 D HA 0.379 5.019 4.640 0.000 0.000 0.245 87 D C -0.502 175.841 176.300 0.072 0.000 1.079 87 D CA -1.334 52.725 54.000 0.099 0.000 0.854 87 D CB 1.781 42.667 40.800 0.144 0.000 1.148 87 D HN 0.100 nan 8.370 nan 0.000 0.456 88 P HA -0.108 nan 4.420 nan 0.000 0.218 88 P C 1.092 178.471 177.300 0.133 0.000 1.146 88 P CA 0.865 64.034 63.100 0.114 0.000 0.813 88 P CB 0.416 32.197 31.700 0.134 0.000 0.778 89 L N -1.120 120.136 121.223 0.055 0.000 2.910 89 L HA 0.231 4.571 4.340 0.000 0.000 0.252 89 L C 0.267 177.104 176.870 -0.056 0.000 1.195 89 L CA -0.316 54.519 54.840 -0.008 0.000 1.003 89 L CB 0.789 42.832 42.059 -0.027 0.000 1.328 89 L HN -0.297 nan 8.230 nan 0.000 0.540 90 V N 1.043 120.922 119.914 -0.058 0.000 2.370 90 V HA 0.514 4.634 4.120 0.000 0.000 0.283 90 V C 0.976 176.937 176.094 -0.222 0.000 1.023 90 V CA -0.128 62.094 62.300 -0.129 0.000 0.857 90 V CB 1.188 32.979 31.823 -0.053 0.000 0.985 90 V HN 0.387 nan 8.190 nan 0.000 0.443 91 A N 3.647 126.268 122.820 -0.331 0.000 2.860 91 A HA -0.156 4.164 4.320 0.000 0.000 0.267 91 A C 0.674 178.043 177.584 -0.359 0.000 1.421 91 A CA 1.380 53.131 52.037 -0.477 0.000 0.831 91 A CB -2.141 16.331 19.000 -0.881 0.000 1.041 91 A HN 1.446 nan 8.150 nan 0.000 0.623 92 T N -4.554 109.817 114.554 -0.305 0.000 2.888 92 T HA 0.718 5.068 4.350 0.000 0.000 0.288 92 T C 0.538 175.047 174.700 -0.319 0.000 1.063 92 T CA 0.475 62.344 62.100 -0.384 0.000 1.010 92 T CB 1.656 70.170 68.868 -0.590 0.000 1.214 92 T HN 1.355 nan 8.240 nan 0.000 0.533 93 T N -1.704 112.637 114.554 -0.355 0.000 3.214 93 T HA 0.215 4.565 4.350 0.000 0.000 0.264 93 T C 0.834 175.459 174.700 -0.124 0.000 1.012 93 T CA -0.308 61.677 62.100 -0.192 0.000 0.901 93 T CB -0.551 68.247 68.868 -0.118 0.000 1.070 93 T HN 0.664 nan 8.240 nan 0.000 0.561 94 H N 1.572 120.593 119.070 -0.083 0.000 2.491 94 H HA 0.262 4.818 4.556 0.000 0.000 0.290 94 H C 2.491 177.678 175.328 -0.235 0.000 1.050 94 H CA 0.800 56.785 56.048 -0.105 0.000 1.309 94 H CB -0.578 29.183 29.762 -0.001 0.000 1.392 94 H HN 0.601 nan 8.280 nan 0.000 0.554 95 A N 1.141 123.894 122.820 -0.111 0.000 1.948 95 A HA -0.213 4.107 4.320 0.000 0.000 0.220 95 A C 2.340 179.817 177.584 -0.178 0.000 1.177 95 A CA 1.786 53.707 52.037 -0.194 0.000 0.636 95 A CB -0.314 18.603 19.000 -0.139 0.000 0.815 95 A HN 0.381 nan 8.150 nan 0.000 0.449 96 E N 0.392 120.522 120.200 -0.118 0.000 2.265 96 E HA -0.142 4.208 4.350 0.000 0.000 0.196 96 E C 1.738 178.282 176.600 -0.094 0.000 0.996 96 E CA 0.827 57.173 56.400 -0.091 0.000 0.832 96 E CB -0.274 29.387 29.700 -0.065 0.000 0.756 96 E HN 0.694 nan 8.360 nan 0.000 0.491 97 L N 0.062 121.202 121.223 -0.138 0.000 2.362 97 L HA -0.076 4.264 4.340 0.000 0.000 0.219 97 L C 2.650 179.530 176.870 0.017 0.000 1.134 97 L CA 0.687 55.441 54.840 -0.142 0.000 0.807 97 L CB -0.246 41.581 42.059 -0.385 0.000 0.927 97 L HN 0.002 nan 8.230 nan 0.000 0.447 98 R N 0.026 120.466 120.500 -0.101 0.000 2.148 98 R HA -0.023 4.317 4.340 0.000 0.000 0.223 98 R C 2.197 178.493 176.300 -0.006 0.000 1.088 98 R CA 0.972 57.044 56.100 -0.047 0.000 0.985 98 R CB -0.163 30.017 30.300 -0.200 0.000 0.880 98 R HN 0.362 nan 8.270 nan 0.000 0.451 99 I N 0.526 121.078 120.570 -0.030 0.000 2.315 99 I HA -0.224 3.946 4.170 0.000 0.000 0.248 99 I C 2.300 178.424 176.117 0.010 0.000 1.117 99 I CA 1.220 62.510 61.300 -0.017 0.000 1.404 99 I CB -0.219 37.764 38.000 -0.028 0.000 1.071 99 I HN 0.102 nan 8.210 nan 0.000 0.419 100 R N 0.943 121.462 120.500 0.032 0.000 2.096 100 R HA -0.108 4.232 4.340 0.000 0.000 0.235 100 R C 2.471 178.816 176.300 0.074 0.000 1.127 100 R CA 1.417 57.553 56.100 0.060 0.000 0.968 100 R CB -0.457 29.907 30.300 0.106 0.000 0.861 100 R HN 0.355 nan 8.270 nan 0.000 0.440 101 A N 1.771 124.658 122.820 0.111 0.000 1.877 101 A HA -0.215 4.105 4.320 0.000 0.000 0.216 101 A C 2.112 179.720 177.584 0.041 0.000 1.186 101 A CA 1.524 53.621 52.037 0.099 0.000 0.620 101 A CB -0.402 18.698 19.000 0.167 0.000 0.822 101 A HN 0.238 nan 8.150 nan 0.000 0.443 102 K N -0.325 120.090 120.400 0.026 0.000 2.032 102 K HA -0.176 4.144 4.320 0.000 0.000 0.209 102 K C 2.196 178.796 176.600 0.000 0.000 1.048 102 K CA 1.603 57.891 56.287 0.002 0.000 0.927 102 K CB -0.220 32.274 32.500 -0.011 0.000 0.712 102 K HN 0.426 nan 8.250 nan 0.000 0.441 103 R N -0.340 120.162 120.500 0.003 0.000 2.193 103 R HA -0.065 4.275 4.340 0.000 0.000 0.229 103 R C 1.928 178.226 176.300 -0.004 0.000 1.110 103 R CA 0.979 57.078 56.100 -0.001 0.000 0.988 103 R CB -0.116 30.184 30.300 -0.001 0.000 0.871 103 R HN 0.228 nan 8.270 nan 0.000 0.458 104 A N 0.110 122.930 122.820 -0.001 0.000 2.251 104 A HA 0.251 4.571 4.320 0.000 0.000 0.209 104 A C 1.289 178.866 177.584 -0.012 0.000 1.187 104 A CA 0.577 52.607 52.037 -0.011 0.000 0.823 104 A CB 0.070 19.059 19.000 -0.019 0.000 0.846 104 A HN 0.395 nan 8.150 nan 0.000 0.486 105 G N -1.256 107.540 108.800 -0.007 0.000 2.147 105 G HA2 -0.168 3.792 3.960 0.000 0.000 0.244 105 G HA3 -0.168 3.792 3.960 0.000 0.000 0.244 105 G C -0.018 174.879 174.900 -0.005 0.000 1.005 105 G CA 0.237 45.333 45.100 -0.006 0.000 0.713 105 G HN 0.838 nan 8.290 nan 0.000 0.515 106 V N 1.001 120.914 119.914 -0.002 0.000 2.384 106 V HA 0.456 4.576 4.120 0.000 0.000 0.287 106 V C 0.234 176.332 176.094 0.006 0.000 1.020 106 V CA -1.214 61.086 62.300 0.000 0.000 0.850 106 V CB 1.782 33.600 31.823 -0.008 0.000 0.987 106 V HN 0.296 nan 8.190 nan 0.000 0.436 107 E N 2.888 123.092 120.200 0.007 0.000 2.354 107 E HA 0.372 4.722 4.350 0.000 0.000 0.269 107 E C 0.057 176.653 176.600 -0.006 0.000 1.036 107 E CA 0.026 56.416 56.400 -0.018 0.000 0.876 107 E CB 1.652 31.369 29.700 0.029 0.000 1.009 107 E HN 0.797 nan 8.360 nan 0.000 0.416 108 S N 2.123 117.772 115.700 -0.085 0.000 2.542 108 S HA 0.697 5.167 4.470 0.000 0.000 0.293 108 S C -1.052 173.457 174.600 -0.151 0.000 1.089 108 S CA -0.782 57.445 58.200 0.046 0.000 0.961 108 S CB 0.894 64.260 63.200 0.277 0.000 1.062 108 S HN 0.351 nan 8.310 nan 0.000 0.483 109 Y N 0.001 120.363 120.300 0.104 0.000 2.512 109 Y HA 0.650 5.200 4.550 0.000 0.000 0.348 109 Y C -0.514 175.550 175.900 0.273 0.000 0.990 109 Y CA -1.074 57.120 58.100 0.155 0.000 1.033 109 Y CB 2.219 40.784 38.460 0.175 0.000 1.259 109 Y HN 0.621 nan 8.280 nan 0.000 0.461 110 V N 4.728 124.810 119.914 0.281 0.000 2.448 110 V HA 0.443 4.563 4.120 0.000 0.000 0.295 110 V C -0.714 175.371 176.094 -0.014 0.000 1.025 110 V CA -0.738 61.629 62.300 0.113 0.000 0.859 110 V CB 1.564 33.317 31.823 -0.117 0.000 0.988 110 V HN 0.461 nan 8.190 nan 0.000 0.431 111 I N 4.478 125.041 120.570 -0.012 0.000 2.355 111 I HA 0.441 4.611 4.170 0.000 0.000 0.288 111 I C 0.375 176.426 176.117 -0.111 0.000 0.999 111 I CA -0.520 60.757 61.300 -0.037 0.000 1.163 111 I CB 0.970 38.984 38.000 0.023 0.000 1.316 111 I HN 0.593 nan 8.210 nan 0.000 0.454 112 H N 4.296 123.416 119.070 0.083 0.000 2.597 112 H HA 0.724 5.280 4.556 0.000 0.000 0.370 112 H C -0.002 175.357 175.328 0.052 0.000 1.281 112 H CA -0.340 55.747 56.048 0.065 0.000 1.422 112 H CB 1.694 31.490 29.762 0.058 0.000 1.524 112 H HN 0.740 nan 8.280 nan 0.000 0.607 113 A N 1.116 124.049 122.820 0.187 0.000 2.602 113 A HA 0.465 4.785 4.320 0.000 0.000 0.290 113 A C -2.752 174.896 177.584 0.106 0.000 1.114 113 A CA -1.657 50.448 52.037 0.114 0.000 0.683 113 A CB 0.847 19.894 19.000 0.079 0.000 1.281 113 A HN 0.374 nan 8.150 nan 0.000 0.416 114 P HA 0.212 nan 4.420 nan 0.000 0.264 114 P C -0.366 176.984 177.300 0.084 0.000 1.183 114 P CA 0.561 63.703 63.100 0.071 0.000 0.763 114 P CB 0.784 32.520 31.700 0.060 0.000 0.807 115 S N 2.462 118.215 115.700 0.088 0.000 2.536 115 S HA 0.330 4.800 4.470 0.000 0.000 0.298 115 S C 0.944 175.612 174.600 0.114 0.000 1.083 115 S CA -0.687 57.585 58.200 0.119 0.000 0.995 115 S CB 0.531 63.825 63.200 0.157 0.000 1.058 115 S HN 0.309 nan 8.310 nan 0.000 0.488 116 I N 4.454 125.110 120.570 0.144 0.000 2.361 116 I HA -0.032 4.138 4.170 0.000 0.000 0.251 116 I C 1.663 177.822 176.117 0.070 0.000 1.133 116 I CA 1.593 62.955 61.300 0.103 0.000 1.413 116 I CB -0.615 37.474 38.000 0.150 0.000 1.073 116 I HN 0.907 nan 8.210 nan 0.000 0.424 117 Y N 0.964 121.283 120.300 0.031 0.000 2.207 117 Y HA -0.292 4.258 4.550 0.000 0.000 0.287 117 Y C 2.672 178.477 175.900 -0.158 0.000 1.156 117 Y CA 1.927 60.004 58.100 -0.038 0.000 1.182 117 Y CB -0.498 38.016 38.460 0.089 0.000 0.979 117 Y HN 0.427 nan 8.280 nan 0.000 0.521 118 S N -1.191 114.440 115.700 -0.115 0.000 2.497 118 S HA 0.228 4.698 4.470 0.000 0.000 0.218 118 S C 2.075 176.563 174.600 -0.185 0.000 1.023 118 S CA 0.160 58.226 58.200 -0.222 0.000 0.913 118 S CB -0.493 62.651 63.200 -0.093 0.000 0.800 118 S HN 0.367 nan 8.310 nan 0.000 0.505 119 A N 2.346 125.100 122.820 -0.110 0.000 2.070 119 A HA 0.056 4.376 4.320 0.000 0.000 0.220 119 A C 2.270 179.772 177.584 -0.137 0.000 1.159 119 A CA 1.441 53.424 52.037 -0.090 0.000 0.656 119 A CB -1.211 17.766 19.000 -0.038 0.000 0.800 119 A HN 1.088 nan 8.150 nan 0.000 0.453 120 V N -2.013 117.764 119.914 -0.227 0.000 3.140 120 V HA -0.069 4.051 4.120 0.000 0.000 0.269 120 V C 2.068 178.038 176.094 -0.208 0.000 1.149 120 V CA 1.482 63.634 62.300 -0.248 0.000 1.162 120 V CB -1.833 29.730 31.823 -0.433 0.000 0.756 120 V HN 0.389 nan 8.190 nan 0.000 0.523 121 G N 0.368 109.043 108.800 -0.208 0.000 2.479 121 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 121 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 121 G C 1.454 176.261 174.900 -0.154 0.000 1.115 121 G CA 0.919 45.926 45.100 -0.155 0.000 0.757 121 G HN 0.599 nan 8.290 nan 0.000 0.560 122 I N 1.884 122.389 120.570 -0.108 0.000 2.916 122 I HA -0.102 4.068 4.170 0.000 0.000 0.267 122 I C 2.739 178.839 176.117 -0.029 0.000 1.263 122 I CA 1.512 62.782 61.300 -0.051 0.000 1.471 122 I CB 0.015 38.012 38.000 -0.005 0.000 1.089 122 I HN 0.294 nan 8.210 nan 0.000 0.468 123 T N -2.685 111.816 114.554 -0.089 0.000 3.085 123 T HA 0.138 4.488 4.350 0.000 0.000 0.263 123 T C 1.566 176.129 174.700 -0.229 0.000 1.127 123 T CA 0.636 62.714 62.100 -0.037 0.000 1.103 123 T CB 0.126 68.968 68.868 -0.042 0.000 0.921 123 T HN 0.533 nan 8.240 nan 0.000 0.510 124 G N 1.013 109.419 108.800 -0.656 0.000 2.195 124 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 124 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 124 G C -0.048 174.591 174.900 -0.435 0.000 0.984 124 G CA 0.038 44.488 45.100 -1.084 0.000 0.633 124 G HN 0.626 nan 8.290 nan 0.000 0.525 125 L N 2.239 123.312 121.223 -0.251 0.000 2.331 125 L HA 0.395 4.735 4.340 0.000 0.000 0.278 125 L C 0.670 177.568 176.870 0.046 0.000 1.106 125 L CA -1.241 53.487 54.840 -0.186 0.000 0.824 125 L CB 0.502 42.402 42.059 -0.265 0.000 1.142 125 L HN 0.110 nan 8.230 nan 0.000 0.443 126 H N 4.289 123.360 119.070 0.001 0.000 3.145 126 H HA -0.011 4.545 4.556 0.000 0.000 0.288 126 H C 1.126 176.475 175.328 0.036 0.000 0.969 126 H CA -0.172 55.845 56.048 -0.051 0.000 1.444 126 H CB 0.728 30.329 29.762 -0.268 0.000 1.500 126 H HN 0.478 nan 8.280 nan 0.000 0.552 127 I N 3.416 124.108 120.570 0.202 0.000 2.194 127 I HA -0.339 3.831 4.170 0.000 0.000 0.246 127 I C 2.302 178.519 176.117 0.167 0.000 1.093 127 I CA 1.505 62.891 61.300 0.144 0.000 1.355 127 I CB -0.979 37.001 38.000 -0.033 0.000 1.046 127 I HN 0.703 nan 8.210 nan 0.000 0.413 128 Y N 1.397 121.757 120.300 0.099 0.000 2.483 128 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 128 Y C 2.047 177.989 175.900 0.071 0.000 1.143 128 Y CA 0.908 59.042 58.100 0.057 0.000 1.289 128 Y CB -1.010 37.448 38.460 -0.004 0.000 0.983 128 Y HN 0.014 nan 8.280 nan 0.000 0.556 129 K N -0.005 120.034 120.400 -0.601 0.000 2.487 129 K HA 0.086 4.406 4.320 0.000 0.000 0.192 129 K C -0.704 175.659 176.600 -0.395 0.000 1.027 129 K CA -0.187 55.731 56.287 -0.615 0.000 1.054 129 K CB -0.101 31.857 32.500 -0.903 0.000 0.824 129 K HN 0.131 nan 8.250 nan 0.000 0.510 130 F N 0.675 120.515 119.950 -0.182 0.000 2.427 130 F HA 0.172 4.699 4.527 0.000 0.000 0.352 130 F C 1.428 177.207 175.800 -0.035 0.000 1.100 130 F CA -0.294 57.663 58.000 -0.073 0.000 1.191 130 F CB 0.954 39.909 39.000 -0.076 0.000 1.128 130 F HN -0.033 nan 8.300 nan 0.000 0.533 131 G N 2.633 111.495 108.800 0.104 0.000 2.882 131 G HA2 0.197 4.157 3.960 0.000 0.000 0.164 131 G HA3 0.197 4.157 3.960 0.000 0.000 0.164 131 G C -0.609 174.392 174.900 0.169 0.000 1.429 131 G CA -0.763 44.397 45.100 0.100 0.000 1.059 131 G HN 0.532 nan 8.290 nan 0.000 0.581 132 K N -0.138 120.341 120.400 0.132 0.000 2.485 132 K HA 0.232 4.552 4.320 0.000 0.000 0.277 132 K C -0.166 176.548 176.600 0.190 0.000 0.990 132 K CA 0.073 56.450 56.287 0.151 0.000 0.994 132 K CB 0.174 32.740 32.500 0.109 0.000 0.906 132 K HN 0.312 nan 8.250 nan 0.000 0.488 133 S N 0.813 116.652 115.700 0.232 0.000 2.722 133 S HA 0.811 5.281 4.470 0.000 0.000 0.292 133 S C -0.962 173.793 174.600 0.257 0.000 1.135 133 S CA -0.726 57.637 58.200 0.271 0.000 1.003 133 S CB 1.817 65.264 63.200 0.413 0.000 1.067 133 S HN 0.790 nan 8.310 nan 0.000 0.546 134 A N 0.538 123.527 122.820 0.282 0.000 2.602 134 A HA 0.802 5.122 4.320 0.000 0.000 0.290 134 A C -1.113 176.654 177.584 0.304 0.000 1.114 134 A CA -0.736 51.464 52.037 0.271 0.000 0.683 134 A CB 1.277 20.425 19.000 0.247 0.000 1.281 134 A HN 0.577 nan 8.150 nan 0.000 0.416 135 T N 0.905 115.595 114.554 0.227 0.000 2.812 135 T HA 0.505 4.855 4.350 0.000 0.000 0.282 135 T C -0.802 173.879 174.700 -0.032 0.000 0.990 135 T CA -0.296 61.890 62.100 0.143 0.000 0.960 135 T CB 1.301 70.237 68.868 0.113 0.000 0.948 135 T HN 0.615 nan 8.240 nan 0.000 0.438 136 V N 3.398 123.159 119.914 -0.254 0.000 2.356 136 V HA 0.549 4.669 4.120 0.000 0.000 0.258 136 V C 0.611 176.480 176.094 -0.375 0.000 1.065 136 V CA -0.633 61.264 62.300 -0.673 0.000 0.935 136 V CB 0.046 31.451 31.823 -0.697 0.000 1.061 136 V HN 1.055 nan 8.190 nan 0.000 0.484 137 A N 4.952 127.653 122.820 -0.199 0.000 2.306 137 A HA 0.706 5.026 4.320 0.000 0.000 0.314 137 A C -0.631 176.906 177.584 -0.078 0.000 1.164 137 A CA -0.506 51.482 52.037 -0.082 0.000 0.822 137 A CB 0.290 19.337 19.000 0.079 0.000 1.130 137 A HN 0.640 nan 8.150 nan 0.000 0.496 138 Y N 1.981 122.252 120.300 -0.048 0.000 2.620 138 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 138 Y C -1.697 174.143 175.900 -0.101 0.000 1.186 138 Y CA -0.614 57.434 58.100 -0.086 0.000 1.467 138 Y CB -0.250 38.175 38.460 -0.057 0.000 1.262 138 Y HN 0.489 nan 8.280 nan 0.000 0.550 139 P HA 0.201 nan 4.420 nan 0.000 0.272 139 P C -1.027 176.282 177.300 0.014 0.000 1.230 139 P CA -0.487 62.512 63.100 -0.168 0.000 0.788 139 P CB 0.619 31.966 31.700 -0.589 0.000 0.949 140 K N 1.127 121.588 120.400 0.102 0.000 2.535 140 K HA 0.511 4.831 4.320 0.000 0.000 0.251 140 K C 0.421 177.102 176.600 0.135 0.000 0.942 140 K CA -0.219 56.124 56.287 0.094 0.000 0.798 140 K CB 1.077 33.627 32.500 0.084 0.000 1.267 140 K HN 0.644 nan 8.250 nan 0.000 0.434 141 G N 3.347 112.200 108.800 0.089 0.000 2.611 141 G HA2 -0.377 3.583 3.960 0.000 0.000 0.301 141 G HA3 -0.377 3.583 3.960 0.000 0.000 0.301 141 G C 0.202 175.184 174.900 0.137 0.000 1.233 141 G CA 0.626 45.785 45.100 0.099 0.000 0.993 141 G HN 0.713 nan 8.290 nan 0.000 0.553 142 N N 0.230 119.028 118.700 0.164 0.000 2.314 142 N HA 0.172 4.912 4.740 0.000 0.000 0.200 142 N C -0.096 175.555 175.510 0.236 0.000 1.135 142 N CA 0.262 53.413 53.050 0.169 0.000 0.835 142 N CB 0.247 38.815 38.487 0.134 0.000 0.989 142 N HN 0.467 nan 8.380 nan 0.000 0.478 143 W N 0.848 122.196 121.300 0.080 0.000 2.314 143 W HA 0.365 5.025 4.660 0.000 0.000 0.310 143 W C -1.437 175.163 176.519 0.134 0.000 1.075 143 W CA -0.803 56.600 57.345 0.097 0.000 1.253 143 W CB 0.289 29.785 29.460 0.060 0.000 1.238 143 W HN -0.125 nan 8.180 nan 0.000 0.440 144 F N 8.847 128.572 119.950 -0.374 0.000 2.434 144 F HA 0.394 4.921 4.527 0.000 0.000 0.367 144 F C -1.971 173.628 175.800 -0.334 0.000 1.093 144 F CA -2.843 55.032 58.000 -0.208 0.000 1.085 144 F CB 0.595 39.505 39.000 -0.148 0.000 1.322 144 F HN 0.110 nan 8.300 nan 0.000 0.452 145 P HA 0.156 nan 4.420 nan 0.000 0.266 145 P C 0.207 177.611 177.300 0.174 0.000 1.195 145 P CA 0.387 63.589 63.100 0.169 0.000 0.768 145 P CB 0.712 32.627 31.700 0.359 0.000 0.838 146 T N -3.488 111.016 114.554 -0.083 0.000 3.186 146 T HA 0.035 4.385 4.350 0.000 0.000 0.292 146 T C 1.378 175.832 174.700 -0.410 0.000 0.915 146 T CA 0.351 62.202 62.100 -0.415 0.000 0.902 146 T CB -0.738 67.951 68.868 -0.299 0.000 1.192 146 T HN 0.285 nan 8.240 nan 0.000 0.563 147 S N 2.113 117.725 115.700 -0.145 0.000 2.383 147 S HA -0.234 4.236 4.470 0.000 0.000 0.229 147 S C 1.953 176.563 174.600 0.015 0.000 1.030 147 S CA 1.333 59.528 58.200 -0.009 0.000 1.002 147 S CB -1.306 61.957 63.200 0.105 0.000 0.829 147 S HN 0.813 nan 8.310 nan 0.000 0.467 148 Y N -0.028 120.348 120.300 0.128 0.000 2.315 148 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 148 Y C 2.291 178.262 175.900 0.118 0.000 1.154 148 Y CA 0.529 58.694 58.100 0.110 0.000 1.229 148 Y CB -1.164 37.349 38.460 0.088 0.000 0.980 148 Y HN 0.298 nan 8.280 nan 0.000 0.540 149 Y N 2.008 122.125 120.300 -0.304 0.000 2.163 149 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 149 Y C 1.849 177.723 175.900 -0.043 0.000 1.136 149 Y CA 1.913 59.924 58.100 -0.149 0.000 1.147 149 Y CB -0.414 37.889 38.460 -0.261 0.000 0.987 149 Y HN 0.122 nan 8.280 nan 0.000 0.509 150 D N -0.563 119.880 120.400 0.072 0.000 2.178 150 D HA -0.159 4.481 4.640 0.000 0.000 0.201 150 D C 2.373 178.666 176.300 -0.011 0.000 0.980 150 D CA 1.347 55.359 54.000 0.019 0.000 0.842 150 D CB -0.310 40.526 40.800 0.060 0.000 0.948 150 D HN 0.328 nan 8.370 nan 0.000 0.472 151 V N 1.380 121.312 119.914 0.030 0.000 2.295 151 V HA -0.215 3.905 4.120 0.000 0.000 0.246 151 V C 2.563 178.666 176.094 0.015 0.000 1.049 151 V CA 1.089 63.419 62.300 0.050 0.000 1.024 151 V CB -0.351 31.537 31.823 0.108 0.000 0.648 151 V HN 0.154 nan 8.190 nan 0.000 0.447 152 I N -0.068 120.498 120.570 -0.007 0.000 2.163 152 I HA -0.310 3.860 4.170 0.000 0.000 0.243 152 I C 2.590 178.656 176.117 -0.085 0.000 1.085 152 I CA 2.056 63.337 61.300 -0.032 0.000 1.347 152 I CB -0.484 37.494 38.000 -0.036 0.000 1.044 152 I HN 0.284 nan 8.210 nan 0.000 0.408 153 K N 1.140 121.437 120.400 -0.172 0.000 2.032 153 K HA -0.294 4.027 4.320 0.000 0.000 0.209 153 K C 2.148 178.705 176.600 -0.072 0.000 1.048 153 K CA 2.131 58.324 56.287 -0.156 0.000 0.927 153 K CB -0.175 32.206 32.500 -0.198 0.000 0.712 153 K HN 0.322 nan 8.250 nan 0.000 0.441 154 E N 0.093 120.266 120.200 -0.046 0.000 2.051 154 E HA -0.228 4.122 4.350 0.000 0.000 0.192 154 E C 1.734 178.323 176.600 -0.018 0.000 0.991 154 E CA 1.422 57.811 56.400 -0.019 0.000 0.799 154 E CB 0.010 29.711 29.700 0.001 0.000 0.748 154 E HN 0.337 nan 8.360 nan 0.000 0.449 155 N N 0.592 119.282 118.700 -0.016 0.000 2.080 155 N HA -0.142 4.598 4.740 0.000 0.000 0.189 155 N C 1.773 177.256 175.510 -0.044 0.000 1.036 155 N CA 1.466 54.502 53.050 -0.024 0.000 0.846 155 N CB -0.664 37.813 38.487 -0.016 0.000 1.015 155 N HN 0.270 nan 8.380 nan 0.000 0.423 156 A N 1.324 124.119 122.820 -0.042 0.000 1.917 156 A HA -0.188 4.132 4.320 0.000 0.000 0.219 156 A C 2.079 179.639 177.584 -0.041 0.000 1.182 156 A CA 1.612 53.624 52.037 -0.042 0.000 0.633 156 A CB -0.665 18.313 19.000 -0.037 0.000 0.819 156 A HN 0.379 nan 8.150 nan 0.000 0.448 157 E N -0.850 119.328 120.200 -0.036 0.000 2.204 157 E HA -0.154 4.196 4.350 0.000 0.000 0.195 157 E C 1.888 178.472 176.600 -0.027 0.000 0.990 157 E CA 0.913 57.296 56.400 -0.029 0.000 0.821 157 E CB -0.062 29.624 29.700 -0.023 0.000 0.750 157 E HN 0.564 nan 8.360 nan 0.000 0.477 158 R N -1.008 119.473 120.500 -0.032 0.000 2.334 158 R HA 0.114 4.454 4.340 0.000 0.000 0.216 158 R C 0.953 177.222 176.300 -0.051 0.000 0.905 158 R CA 0.478 56.560 56.100 -0.031 0.000 1.064 158 R CB 0.797 31.082 30.300 -0.025 0.000 1.046 158 R HN 0.172 nan 8.270 nan 0.000 0.508 159 G N 1.421 110.182 108.800 -0.065 0.000 2.147 159 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 159 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 159 G C -0.003 174.788 174.900 -0.183 0.000 1.005 159 G CA -0.079 44.965 45.100 -0.093 0.000 0.713 159 G HN 0.152 nan 8.290 nan 0.000 0.515 160 L N 0.687 121.801 121.223 -0.182 0.000 2.360 160 L HA 0.582 4.922 4.340 0.000 0.000 0.271 160 L C 0.761 177.455 176.870 -0.293 0.000 1.057 160 L CA -1.460 53.199 54.840 -0.301 0.000 0.803 160 L CB 0.886 42.845 42.059 -0.166 0.000 1.207 160 L HN 0.100 nan 8.230 nan 0.000 0.445 161 H N 0.330 119.170 119.070 -0.384 0.000 2.551 161 H HA 0.330 4.886 4.556 0.000 0.000 0.358 161 H C -0.576 174.525 175.328 -0.378 0.000 1.151 161 H CA -0.415 55.300 56.048 -0.555 0.000 1.374 161 H CB 1.147 30.167 29.762 -1.236 0.000 1.473 161 H HN 0.422 nan 8.280 nan 0.000 0.574 162 T N 3.109 117.612 114.554 -0.084 0.000 2.809 162 T HA 0.234 4.584 4.350 0.000 0.000 0.284 162 T C -0.074 174.705 174.700 0.132 0.000 0.992 162 T CA -0.689 61.446 62.100 0.058 0.000 0.957 162 T CB 1.083 69.985 68.868 0.057 0.000 0.942 162 T HN 0.212 nan 8.240 nan 0.000 0.439 163 L N 5.045 126.410 121.223 0.236 0.000 2.276 163 L HA 0.578 4.918 4.340 0.000 0.000 0.286 163 L C -1.176 175.655 176.870 -0.065 0.000 1.061 163 L CA -0.310 54.586 54.840 0.094 0.000 0.807 163 L CB 0.244 42.290 42.059 -0.022 0.000 1.177 163 L HN 0.600 nan 8.230 nan 0.000 0.429 164 L N 6.425 127.577 121.223 -0.119 0.000 2.318 164 L HA 0.411 4.751 4.340 0.000 0.000 0.277 164 L C -0.682 176.108 176.870 -0.132 0.000 1.008 164 L CA -0.460 54.331 54.840 -0.082 0.000 0.846 164 L CB 0.714 42.745 42.059 -0.046 0.000 1.220 164 L HN 0.453 nan 8.230 nan 0.000 0.423 165 F N 3.324 123.283 119.950 0.015 0.000 2.518 165 F HA 0.258 4.785 4.527 0.000 0.000 0.359 165 F C 0.529 176.299 175.800 -0.050 0.000 1.118 165 F CA 0.038 58.039 58.000 0.002 0.000 1.287 165 F CB 0.507 39.514 39.000 0.011 0.000 1.132 165 F HN 0.219 nan 8.300 nan 0.000 0.587 166 L N 2.132 123.432 121.223 0.128 0.000 2.334 166 L HA 0.332 4.672 4.340 0.000 0.000 0.275 166 L C -0.023 176.841 176.870 -0.010 0.000 1.036 166 L CA -1.137 53.699 54.840 -0.007 0.000 0.807 166 L CB 1.177 43.226 42.059 -0.017 0.000 1.231 166 L HN 0.483 nan 8.230 nan 0.000 0.438 167 D N 1.985 122.296 120.400 -0.149 0.000 2.378 167 D HA 0.333 4.973 4.640 0.000 0.000 0.238 167 D C -0.698 175.612 176.300 0.017 0.000 1.180 167 D CA 0.382 54.314 54.000 -0.113 0.000 0.895 167 D CB 1.103 41.730 40.800 -0.289 0.000 1.192 167 D HN 0.409 nan 8.370 nan 0.000 0.438 168 I N 0.755 121.397 120.570 0.120 0.000 2.722 168 I HA 0.260 4.430 4.170 0.000 0.000 0.292 168 I C -1.535 174.672 176.117 0.151 0.000 1.267 168 I CA -0.728 60.684 61.300 0.188 0.000 1.036 168 I CB 1.495 39.656 38.000 0.269 0.000 1.281 168 I HN 0.065 nan 8.210 nan 0.000 0.423 169 K N 6.666 127.103 120.400 0.062 0.000 2.624 169 K HA 0.418 4.738 4.320 0.000 0.000 0.200 169 K C 0.495 177.072 176.600 -0.038 0.000 1.036 169 K CA -0.182 56.116 56.287 0.018 0.000 1.029 169 K CB 1.594 34.076 32.500 -0.030 0.000 1.317 169 K HN 0.772 nan 8.250 nan 0.000 0.555 170 A N 2.123 124.997 122.820 0.089 0.000 1.892 170 A HA -0.223 4.097 4.320 0.000 0.000 0.218 170 A C 1.896 179.532 177.584 0.086 0.000 1.188 170 A CA 1.693 53.824 52.037 0.155 0.000 0.631 170 A CB -0.161 19.015 19.000 0.294 0.000 0.822 170 A HN 0.684 nan 8.150 nan 0.000 0.447 171 E N -0.491 119.746 120.200 0.061 0.000 2.110 171 E HA -0.161 4.189 4.350 0.000 0.000 0.193 171 E C 1.703 178.300 176.600 -0.006 0.000 0.988 171 E CA 1.327 57.748 56.400 0.036 0.000 0.804 171 E CB -0.104 29.607 29.700 0.018 0.000 0.745 171 E HN 0.603 nan 8.360 nan 0.000 0.458 172 K N 0.103 120.474 120.400 -0.048 0.000 2.444 172 K HA 0.129 4.449 4.320 0.000 0.000 0.193 172 K C -0.014 176.505 176.600 -0.134 0.000 1.024 172 K CA -0.026 56.212 56.287 -0.082 0.000 1.077 172 K CB 0.313 32.752 32.500 -0.102 0.000 0.833 172 K HN 0.001 nan 8.250 nan 0.000 0.517 173 R N 0.427 120.821 120.500 -0.176 0.000 3.525 173 R HA -0.162 4.178 4.340 0.000 0.000 0.276 173 R C -0.708 175.189 176.300 -0.671 0.000 1.116 173 R CA 0.585 56.493 56.100 -0.319 0.000 0.745 173 R CB -1.912 28.352 30.300 -0.059 0.000 1.185 173 R HN 0.251 nan 8.270 nan 0.000 0.454 174 M N 0.890 120.086 119.600 -0.673 0.000 2.149 174 M HA 0.334 4.814 4.480 0.000 0.000 0.342 174 M C -0.885 175.073 176.300 -0.570 0.000 1.068 174 M CA -0.323 54.680 55.300 -0.494 0.000 0.991 174 M CB 1.216 33.674 32.600 -0.238 0.000 1.596 174 M HN -0.042 nan 8.290 nan 0.000 0.439 175 Y N 2.726 123.102 120.300 0.128 0.000 2.338 175 Y HA 0.415 4.965 4.550 0.000 0.000 0.328 175 Y C 0.090 176.032 175.900 0.071 0.000 0.965 175 Y CA -0.953 57.202 58.100 0.091 0.000 1.208 175 Y CB 1.235 39.710 38.460 0.025 0.000 1.132 175 Y HN 0.650 nan 8.280 nan 0.000 0.469 176 M N 4.399 124.082 119.600 0.138 0.000 2.260 176 M HA 0.099 4.579 4.480 0.000 0.000 0.348 176 M C 0.166 176.462 176.300 -0.006 0.000 1.342 176 M CA 0.461 55.748 55.300 -0.021 0.000 1.040 176 M CB 0.412 32.784 32.600 -0.379 0.000 1.810 176 M HN 0.883 nan 8.290 nan 0.000 0.453 177 T N 2.353 116.927 114.554 0.033 0.000 2.902 177 T HA 0.585 4.935 4.350 0.000 0.000 0.280 177 T C 1.009 175.838 174.700 0.215 0.000 0.992 177 T CA -0.452 61.701 62.100 0.089 0.000 1.015 177 T CB 1.462 70.428 68.868 0.164 0.000 1.044 177 T HN 0.741 nan 8.240 nan 0.000 0.520 178 A N 1.581 124.648 122.820 0.412 0.000 1.972 178 A HA -0.090 4.231 4.320 0.000 0.000 0.219 178 A C 2.073 179.786 177.584 0.215 0.000 1.169 178 A CA 1.665 53.812 52.037 0.185 0.000 0.635 178 A CB -1.252 17.719 19.000 -0.049 0.000 0.810 178 A HN 0.903 nan 8.150 nan 0.000 0.446 179 N N 0.304 119.200 118.700 0.326 0.000 2.084 179 N HA -0.138 4.602 4.740 0.000 0.000 0.190 179 N C 1.611 177.233 175.510 0.187 0.000 1.030 179 N CA 1.697 54.915 53.050 0.280 0.000 0.849 179 N CB -0.309 38.337 38.487 0.266 0.000 1.012 179 N HN 0.658 nan 8.380 nan 0.000 0.423 180 E N 0.414 120.706 120.200 0.153 0.000 2.106 180 E HA -0.090 4.260 4.350 0.000 0.000 0.192 180 E C 2.003 178.633 176.600 0.051 0.000 0.984 180 E CA 0.959 57.425 56.400 0.110 0.000 0.806 180 E CB -0.144 29.624 29.700 0.113 0.000 0.750 180 E HN 0.430 nan 8.360 nan 0.000 0.458 181 A N 1.240 124.063 122.820 0.006 0.000 1.902 181 A HA -0.190 4.130 4.320 0.000 0.000 0.217 181 A C 2.177 179.730 177.584 -0.052 0.000 1.181 181 A CA 1.355 53.342 52.037 -0.083 0.000 0.623 181 A CB -0.432 18.504 19.000 -0.107 0.000 0.818 181 A HN 0.129 nan 8.150 nan 0.000 0.443 182 M N -0.819 118.817 119.600 0.061 0.000 2.117 182 M HA -0.141 4.339 4.480 0.000 0.000 0.262 182 M C 2.076 178.488 176.300 0.186 0.000 1.065 182 M CA 1.355 56.754 55.300 0.166 0.000 1.114 182 M CB -0.452 32.349 32.600 0.334 0.000 1.361 182 M HN 0.370 nan 8.290 nan 0.000 0.408 183 E N 0.663 120.964 120.200 0.169 0.000 2.085 183 E HA -0.165 4.185 4.350 0.000 0.000 0.194 183 E C 2.087 178.791 176.600 0.173 0.000 0.994 183 E CA 1.278 57.782 56.400 0.172 0.000 0.801 183 E CB -0.484 29.307 29.700 0.152 0.000 0.743 183 E HN 0.545 nan 8.360 nan 0.000 0.453 184 L N 0.415 121.730 121.223 0.154 0.000 2.046 184 L HA -0.178 4.162 4.340 0.000 0.000 0.208 184 L C 2.658 179.679 176.870 0.253 0.000 1.077 184 L CA 0.771 55.760 54.840 0.248 0.000 0.747 184 L CB -0.398 41.768 42.059 0.179 0.000 0.896 184 L HN 0.100 nan 8.230 nan 0.000 0.432 185 L N -0.664 120.613 121.223 0.091 0.000 2.046 185 L HA -0.231 4.109 4.340 0.000 0.000 0.208 185 L C 2.486 179.434 176.870 0.131 0.000 1.077 185 L CA 1.108 55.937 54.840 -0.019 0.000 0.747 185 L CB -0.317 41.248 42.059 -0.822 0.000 0.896 185 L HN 0.255 nan 8.230 nan 0.000 0.432 186 L N -0.527 120.839 121.223 0.239 0.000 2.083 186 L HA -0.243 4.097 4.340 0.000 0.000 0.209 186 L C 2.578 179.529 176.870 0.137 0.000 1.083 186 L CA 1.354 56.368 54.840 0.290 0.000 0.752 186 L CB -0.418 41.806 42.059 0.273 0.000 0.899 186 L HN 0.240 nan 8.230 nan 0.000 0.433 187 K N -0.536 119.922 120.400 0.097 0.000 2.097 187 K HA -0.105 4.216 4.320 0.000 0.000 0.205 187 K C 2.004 178.506 176.600 -0.163 0.000 1.050 187 K CA 1.046 57.328 56.287 -0.009 0.000 0.938 187 K CB -0.085 32.441 32.500 0.044 0.000 0.718 187 K HN 0.128 nan 8.250 nan 0.000 0.442 188 V N 1.370 121.181 119.914 -0.171 0.000 2.427 188 V HA -0.205 3.915 4.120 0.000 0.000 0.248 188 V C 2.264 178.058 176.094 -0.501 0.000 1.051 188 V CA 1.845 63.897 62.300 -0.413 0.000 1.048 188 V CB -0.395 31.168 31.823 -0.433 0.000 0.666 188 V HN 0.321 nan 8.190 nan 0.000 0.456 189 E N 0.912 120.982 120.200 -0.217 0.000 2.077 189 E HA -0.235 4.115 4.350 0.000 0.000 0.193 189 E C 1.845 178.405 176.600 -0.066 0.000 0.989 189 E CA 1.710 58.087 56.400 -0.038 0.000 0.800 189 E CB -0.396 29.453 29.700 0.248 0.000 0.746 189 E HN 0.577 nan 8.360 nan 0.000 0.452 190 D N -0.485 119.878 120.400 -0.063 0.000 2.178 190 D HA -0.164 4.476 4.640 0.000 0.000 0.201 190 D C 1.823 178.055 176.300 -0.113 0.000 0.980 190 D CA 1.232 55.195 54.000 -0.061 0.000 0.842 190 D CB -0.143 40.627 40.800 -0.050 0.000 0.948 190 D HN 0.273 nan 8.370 nan 0.000 0.472 191 M N 0.843 120.326 119.600 -0.195 0.000 2.115 191 M HA -0.057 4.423 4.480 0.000 0.000 0.261 191 M C 1.735 177.914 176.300 -0.201 0.000 1.079 191 M CA 1.652 56.819 55.300 -0.222 0.000 1.143 191 M CB 0.096 32.503 32.600 -0.323 0.000 1.332 191 M HN -0.263 nan 8.290 nan 0.000 0.421 192 K N -0.206 120.031 120.400 -0.272 0.000 2.243 192 K HA 0.056 4.376 4.320 0.000 0.000 0.201 192 K C -0.141 176.425 176.600 -0.056 0.000 1.051 192 K CA 0.233 56.406 56.287 -0.190 0.000 0.970 192 K CB 0.065 32.383 32.500 -0.303 0.000 0.755 192 K HN 0.257 nan 8.250 nan 0.000 0.465 193 K N 0.195 120.574 120.400 -0.035 0.000 3.689 193 K HA -0.184 4.136 4.320 0.000 0.000 0.276 193 K C 0.464 177.118 176.600 0.091 0.000 0.932 193 K CA 0.153 56.462 56.287 0.036 0.000 0.758 193 K CB -1.601 30.901 32.500 0.003 0.000 1.500 193 K HN 0.523 nan 8.250 nan 0.000 0.448 194 G N -0.201 108.718 108.800 0.198 0.000 3.159 194 G HA2 0.362 4.322 3.960 0.000 0.000 0.232 194 G HA3 0.362 4.322 3.960 0.000 0.000 0.232 194 G C 0.977 175.948 174.900 0.118 0.000 1.116 194 G CA 0.354 45.556 45.100 0.170 0.000 0.767 194 G HN 0.816 nan 8.290 nan 0.000 0.547 195 G N -0.196 108.683 108.800 0.132 0.000 2.179 195 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 195 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 195 G C 1.072 176.011 174.900 0.066 0.000 1.010 195 G CA 0.599 45.748 45.100 0.081 0.000 0.736 195 G HN 0.492 nan 8.290 nan 0.000 0.513 196 V N -1.490 118.481 119.914 0.096 0.000 2.446 196 V HA 0.342 4.462 4.120 0.000 0.000 0.244 196 V C 0.964 177.140 176.094 0.136 0.000 1.039 196 V CA 1.896 64.190 62.300 -0.010 0.000 1.045 196 V CB -0.060 31.516 31.823 -0.412 0.000 0.681 196 V HN 0.452 nan 8.190 nan 0.000 0.459 197 F N 1.173 121.180 119.950 0.095 0.000 2.659 197 F HA 0.554 5.081 4.527 0.000 0.000 0.342 197 F C 0.056 175.930 175.800 0.123 0.000 1.168 197 F CA -0.406 57.665 58.000 0.119 0.000 1.003 197 F CB 1.343 40.455 39.000 0.187 0.000 1.267 197 F HN 0.093 nan 8.300 nan 0.000 0.463 198 T N 0.087 114.547 114.554 -0.156 0.000 2.742 198 T HA 0.304 4.654 4.350 0.000 0.000 0.282 198 T C 0.565 175.156 174.700 -0.183 0.000 1.025 198 T CA -0.706 61.350 62.100 -0.073 0.000 1.020 198 T CB 1.472 70.320 68.868 -0.034 0.000 1.317 198 T HN 0.328 nan 8.240 nan 0.000 0.538 199 D N 0.427 120.782 120.400 -0.075 0.000 2.263 199 D HA -0.059 4.581 4.640 0.000 0.000 0.208 199 D C 0.739 176.985 176.300 -0.090 0.000 0.971 199 D CA 1.030 54.994 54.000 -0.060 0.000 0.867 199 D CB 0.003 40.791 40.800 -0.019 0.000 0.929 199 D HN 0.532 nan 8.370 nan 0.000 0.492 200 D N 0.119 120.439 120.400 -0.132 0.000 2.339 200 D HA 0.005 4.645 4.640 0.000 0.000 0.217 200 D C 0.190 176.430 176.300 -0.099 0.000 1.050 200 D CA 0.221 54.106 54.000 -0.191 0.000 0.856 200 D CB 0.325 40.995 40.800 -0.217 0.000 0.922 200 D HN -0.006 nan 8.370 nan 0.000 0.518 201 T N 1.658 116.129 114.554 -0.138 0.000 2.901 201 T HA 0.161 4.511 4.350 0.000 0.000 0.301 201 T C 0.218 174.908 174.700 -0.015 0.000 1.012 201 T CA -0.470 61.540 62.100 -0.150 0.000 1.135 201 T CB 1.216 69.810 68.868 -0.457 0.000 0.936 201 T HN -0.039 nan 8.240 nan 0.000 0.539 202 L N 6.469 127.718 121.223 0.045 0.000 2.331 202 L HA 0.609 4.949 4.340 0.000 0.000 0.278 202 L C -0.279 176.557 176.870 -0.056 0.000 1.106 202 L CA -0.104 54.734 54.840 -0.002 0.000 0.824 202 L CB 0.359 42.402 42.059 -0.025 0.000 1.142 202 L HN 0.511 nan 8.230 nan 0.000 0.443 203 V N 3.215 123.089 119.914 -0.067 0.000 3.130 203 V HA 0.842 4.962 4.120 0.000 0.000 0.310 203 V C -0.943 175.103 176.094 -0.080 0.000 1.158 203 V CA -0.765 61.514 62.300 -0.034 0.000 1.029 203 V CB 1.979 33.834 31.823 0.053 0.000 1.057 203 V HN 0.522 nan 8.190 nan 0.000 0.436 204 V N 1.563 121.424 119.914 -0.090 0.000 2.709 204 V HA 0.720 4.840 4.120 0.000 0.000 0.308 204 V C -0.534 175.454 176.094 -0.175 0.000 1.062 204 V CA -0.506 61.718 62.300 -0.126 0.000 0.901 204 V CB 1.885 33.638 31.823 -0.117 0.000 1.003 204 V HN 0.853 nan 8.190 nan 0.000 0.425 205 V N 5.091 124.842 119.914 -0.271 0.000 2.604 205 V HA 0.594 4.714 4.120 0.000 0.000 0.305 205 V C -0.886 175.017 176.094 -0.319 0.000 1.043 205 V CA -0.635 61.413 62.300 -0.421 0.000 0.888 205 V CB 1.882 33.121 31.823 -0.973 0.000 0.995 205 V HN 0.654 nan 8.190 nan 0.000 0.429 206 L N 4.553 125.623 121.223 -0.256 0.000 2.372 206 L HA 0.923 5.264 4.340 0.000 0.000 0.274 206 L C -0.157 176.615 176.870 -0.162 0.000 0.988 206 L CA -0.351 54.388 54.840 -0.168 0.000 0.833 206 L CB 1.329 43.323 42.059 -0.108 0.000 1.236 206 L HN 0.775 nan 8.230 nan 0.000 0.410 207 A N 4.533 127.262 122.820 -0.151 0.000 2.331 207 A HA 0.785 5.106 4.320 0.000 0.000 0.320 207 A C 0.092 177.672 177.584 -0.007 0.000 1.138 207 A CA -0.580 51.413 52.037 -0.074 0.000 0.790 207 A CB 0.605 19.492 19.000 -0.188 0.000 1.206 207 A HN 0.800 nan 8.150 nan 0.000 0.470 208 R N -0.232 120.306 120.500 0.062 0.000 3.336 208 R HA -0.179 4.162 4.340 0.000 0.000 0.260 208 R C 0.480 176.718 176.300 -0.103 0.000 1.032 208 R CA 0.486 56.595 56.100 0.015 0.000 0.693 208 R CB -2.264 28.014 30.300 -0.038 0.000 1.134 208 R HN 1.407 nan 8.270 nan 0.000 0.433 209 A N 0.138 122.938 122.820 -0.033 0.000 2.520 209 A HA 0.449 4.769 4.320 0.000 0.000 0.235 209 A C 1.718 179.276 177.584 -0.043 0.000 1.065 209 A CA 1.048 53.056 52.037 -0.049 0.000 0.764 209 A CB 0.208 19.198 19.000 -0.017 0.000 1.002 209 A HN 1.070 nan 8.150 nan 0.000 0.502 210 G N 0.406 109.169 108.800 -0.062 0.000 2.308 210 G HA2 -0.184 3.776 3.960 0.000 0.000 0.221 210 G HA3 -0.184 3.776 3.960 0.000 0.000 0.221 210 G C 0.842 175.674 174.900 -0.113 0.000 1.032 210 G CA 0.789 45.881 45.100 -0.012 0.000 0.623 210 G HN 2.164 nan 8.290 nan 0.000 0.506 211 S N 1.165 116.594 115.700 -0.452 0.000 2.608 211 S HA 0.616 5.086 4.470 0.000 0.000 0.261 211 S C 1.499 175.948 174.600 -0.251 0.000 1.314 211 S CA -0.089 57.726 58.200 -0.642 0.000 0.992 211 S CB 0.973 63.474 63.200 -1.165 0.000 0.935 211 S HN 0.334 nan 8.310 nan 0.000 0.564 212 L N 0.514 121.644 121.223 -0.155 0.000 2.313 212 L HA 0.134 4.474 4.340 0.000 0.000 0.214 212 L C 0.571 177.393 176.870 -0.081 0.000 1.119 212 L CA 1.172 55.966 54.840 -0.077 0.000 0.809 212 L CB -1.329 40.711 42.059 -0.032 0.000 0.933 212 L HN 0.691 nan 8.230 nan 0.000 0.449 213 N N 0.522 119.155 118.700 -0.112 0.000 2.757 213 N HA 0.223 4.963 4.740 0.000 0.000 0.296 213 N C -2.319 173.129 175.510 -0.103 0.000 1.874 213 N CA -0.757 52.243 53.050 -0.083 0.000 0.885 213 N CB 1.388 39.843 38.487 -0.054 0.000 1.242 213 N HN 0.167 nan 8.380 nan 0.000 0.488 214 P HA 0.099 nan 4.420 nan 0.000 0.272 214 P C -0.189 177.074 177.300 -0.061 0.000 1.240 214 P CA 0.066 63.099 63.100 -0.111 0.000 0.791 214 P CB 0.932 32.568 31.700 -0.108 0.000 0.978 215 T N 2.140 116.665 114.554 -0.048 0.000 2.743 215 T HA 0.464 4.814 4.350 0.000 0.000 0.293 215 T C 0.283 174.956 174.700 -0.045 0.000 0.945 215 T CA -0.123 61.966 62.100 -0.018 0.000 1.030 215 T CB -0.238 68.647 68.868 0.028 0.000 0.912 215 T HN 0.213 nan 8.240 nan 0.000 0.483 216 I N 4.440 124.994 120.570 -0.027 0.000 2.439 216 I HA 0.466 4.636 4.170 0.000 0.000 0.283 216 I C 0.001 176.104 176.117 -0.023 0.000 1.023 216 I CA -0.836 60.442 61.300 -0.037 0.000 1.100 216 I CB 0.968 38.967 38.000 -0.003 0.000 1.238 216 I HN 0.235 nan 8.210 nan 0.000 0.445 217 R N 4.509 124.980 120.500 -0.050 0.000 2.686 217 R HA 0.862 5.202 4.340 0.000 0.000 0.283 217 R C -1.169 175.096 176.300 -0.058 0.000 0.978 217 R CA -0.927 55.169 56.100 -0.007 0.000 0.897 217 R CB 2.648 33.035 30.300 0.146 0.000 1.192 217 R HN 0.689 nan 8.270 nan 0.000 0.457 218 A N 0.723 123.512 122.820 -0.051 0.000 2.414 218 A HA 0.916 5.236 4.320 0.000 0.000 0.306 218 A C -0.438 177.069 177.584 -0.130 0.000 1.054 218 A CA -0.225 51.754 52.037 -0.096 0.000 0.724 218 A CB 2.179 21.118 19.000 -0.102 0.000 1.267 218 A HN 0.808 nan 8.150 nan 0.000 0.418 219 G N -0.240 108.449 108.800 -0.185 0.000 2.320 219 G HA2 0.475 4.435 3.960 0.000 0.000 0.296 219 G HA3 0.475 4.435 3.960 0.000 0.000 0.296 219 G C -1.766 172.959 174.900 -0.292 0.000 1.306 219 G CA -0.727 44.185 45.100 -0.314 0.000 0.836 219 G HN 0.614 nan 8.290 nan 0.000 0.517 220 Y N -0.095 120.196 120.300 -0.015 0.000 2.304 220 Y HA 0.371 4.921 4.550 0.000 0.000 0.327 220 Y C 2.004 177.889 175.900 -0.025 0.000 1.209 220 Y CA -0.306 57.769 58.100 -0.042 0.000 1.299 220 Y CB 1.196 39.631 38.460 -0.042 0.000 1.249 220 Y HN 0.212 nan 8.280 nan 0.000 0.519 221 V N 2.582 122.550 119.914 0.089 0.000 2.324 221 V HA -0.371 3.749 4.120 0.000 0.000 0.250 221 V C 2.160 178.316 176.094 0.103 0.000 1.060 221 V CA 2.510 64.844 62.300 0.057 0.000 1.042 221 V CB -0.623 31.142 31.823 -0.097 0.000 0.650 221 V HN 0.908 nan 8.190 nan 0.000 0.450 222 K N -0.002 120.451 120.400 0.087 0.000 2.152 222 K HA -0.234 4.086 4.320 0.000 0.000 0.206 222 K C 1.409 178.064 176.600 0.092 0.000 1.048 222 K CA 2.109 58.444 56.287 0.079 0.000 0.933 222 K CB -0.387 32.141 32.500 0.047 0.000 0.721 222 K HN 0.448 nan 8.250 nan 0.000 0.447 223 D N 0.440 120.911 120.400 0.119 0.000 2.277 223 D HA 0.009 4.649 4.640 0.000 0.000 0.209 223 D C 1.730 178.086 176.300 0.094 0.000 0.970 223 D CA 0.612 54.671 54.000 0.099 0.000 0.874 223 D CB 0.185 41.051 40.800 0.109 0.000 0.982 223 D HN 0.142 nan 8.370 nan 0.000 0.504 224 L N 0.770 122.077 121.223 0.140 0.000 2.416 224 L HA 0.193 4.533 4.340 0.000 0.000 0.216 224 L C 2.142 179.164 176.870 0.253 0.000 1.098 224 L CA 0.258 55.234 54.840 0.227 0.000 0.840 224 L CB -0.152 42.110 42.059 0.338 0.000 0.981 224 L HN -0.060 nan 8.230 nan 0.000 0.462 225 I N -0.255 120.436 120.570 0.202 0.000 2.399 225 I HA -0.314 3.856 4.170 0.000 0.000 0.254 225 I C 1.726 177.931 176.117 0.148 0.000 1.146 225 I CA 1.455 62.878 61.300 0.206 0.000 1.412 225 I CB 0.093 38.200 38.000 0.179 0.000 1.076 225 I HN 0.259 nan 8.210 nan 0.000 0.432 226 R N 0.024 120.567 120.500 0.073 0.000 2.509 226 R HA 0.184 4.524 4.340 0.000 0.000 0.300 226 R C 0.175 176.425 176.300 -0.083 0.000 0.985 226 R CA -0.191 55.921 56.100 0.019 0.000 1.092 226 R CB 0.286 30.600 30.300 0.023 0.000 1.237 226 R HN 0.329 nan 8.270 nan 0.000 0.546 227 E N 1.578 121.658 120.200 -0.201 0.000 2.343 227 E HA -0.015 4.335 4.350 0.000 0.000 0.269 227 E C -0.914 175.245 176.600 -0.736 0.000 1.047 227 E CA -0.381 55.736 56.400 -0.470 0.000 0.874 227 E CB 0.877 30.208 29.700 -0.615 0.000 1.033 227 E HN -0.117 nan 8.360 nan 0.000 0.409 228 D N 3.307 123.391 120.400 -0.526 0.000 2.347 228 D HA 0.078 4.718 4.640 0.000 0.000 0.235 228 D C -0.605 175.443 176.300 -0.419 0.000 1.149 228 D CA -0.228 53.562 54.000 -0.350 0.000 0.850 228 D CB 0.212 40.929 40.800 -0.138 0.000 1.061 228 D HN 0.327 nan 8.370 nan 0.000 0.487 229 F N 2.478 122.452 119.950 0.041 0.000 2.660 229 F HA 0.387 4.914 4.527 0.000 0.000 0.302 229 F C 1.677 177.479 175.800 0.003 0.000 1.103 229 F CA 0.305 58.270 58.000 -0.059 0.000 1.340 229 F CB -0.046 38.788 39.000 -0.276 0.000 1.048 229 F HN 0.592 nan 8.300 nan 0.000 0.551 230 G N 0.192 109.116 108.800 0.207 0.000 2.725 230 G HA2 -0.209 3.752 3.960 0.000 0.000 0.220 230 G HA3 -0.209 3.752 3.960 0.000 0.000 0.220 230 G C -0.801 174.295 174.900 0.326 0.000 1.357 230 G CA -1.021 44.202 45.100 0.206 0.000 0.866 230 G HN 0.055 nan 8.290 nan 0.000 0.548 231 D N 2.244 122.779 120.400 0.225 0.000 2.378 231 D HA 0.396 5.036 4.640 0.000 0.000 0.238 231 D C -1.237 175.192 176.300 0.214 0.000 1.180 231 D CA 0.102 54.211 54.000 0.182 0.000 0.895 231 D CB 0.568 41.441 40.800 0.122 0.000 1.192 231 D HN 0.373 nan 8.370 nan 0.000 0.438 232 P HA 0.199 nan 4.420 nan 0.000 0.275 232 P C -2.583 174.722 177.300 0.009 0.000 1.266 232 P CA -1.058 61.992 63.100 -0.083 0.000 0.793 232 P CB -0.146 31.458 31.700 -0.159 0.000 1.074 233 P HA 0.242 nan 4.420 nan 0.000 0.276 233 P C -0.717 176.740 177.300 0.262 0.000 1.244 233 P CA 0.115 63.250 63.100 0.058 0.000 0.801 233 P CB 0.857 32.589 31.700 0.053 0.000 1.006 234 H N -0.202 118.897 119.070 0.048 0.000 2.747 234 H HA 0.628 5.184 4.556 0.000 0.000 0.371 234 H C -0.751 174.569 175.328 -0.014 0.000 1.161 234 H CA -0.912 55.142 56.048 0.009 0.000 1.167 234 H CB 2.224 31.995 29.762 0.015 0.000 1.732 234 H HN 0.263 nan 8.280 nan 0.000 0.544 235 I N 2.089 122.689 120.570 0.050 0.000 2.647 235 I HA 0.242 4.412 4.170 0.000 0.000 0.295 235 I C -1.715 174.351 176.117 -0.085 0.000 1.078 235 I CA -0.676 60.606 61.300 -0.030 0.000 1.048 235 I CB 1.968 39.923 38.000 -0.076 0.000 1.239 235 I HN 0.364 nan 8.210 nan 0.000 0.421 236 L N 7.846 129.020 121.223 -0.081 0.000 2.346 236 L HA 0.717 5.058 4.340 0.000 0.000 0.276 236 L C -1.443 175.400 176.870 -0.046 0.000 1.006 236 L CA -0.138 54.657 54.840 -0.075 0.000 0.817 236 L CB 1.445 43.476 42.059 -0.046 0.000 1.272 236 L HN 0.473 nan 8.230 nan 0.000 0.421 237 I N 4.890 125.444 120.570 -0.028 0.000 2.498 237 I HA 0.420 4.590 4.170 0.000 0.000 0.290 237 I C -1.032 175.086 176.117 0.002 0.000 1.032 237 I CA -0.897 60.405 61.300 0.004 0.000 1.073 237 I CB 2.243 40.251 38.000 0.013 0.000 1.251 237 I HN 0.204 nan 8.210 nan 0.000 0.426 238 V N 7.696 127.622 119.914 0.020 0.000 2.293 238 V HA 0.303 4.423 4.120 0.000 0.000 0.275 238 V C -2.237 173.831 176.094 -0.044 0.000 1.021 238 V CA -1.716 60.608 62.300 0.040 0.000 0.815 238 V CB 0.967 32.874 31.823 0.140 0.000 1.025 238 V HN 0.532 nan 8.190 nan 0.000 0.448 239 P HA 0.263 nan 4.420 nan 0.000 0.270 239 P C 0.505 177.840 177.300 0.058 0.000 1.223 239 P CA 0.323 63.331 63.100 -0.152 0.000 0.785 239 P CB 0.874 32.384 31.700 -0.318 0.000 0.923 240 G N 0.717 109.681 108.800 0.272 0.000 2.782 240 G HA2 0.306 4.266 3.960 0.000 0.000 0.201 240 G HA3 0.306 4.266 3.960 0.000 0.000 0.201 240 G C -0.634 174.295 174.900 0.048 0.000 1.374 240 G CA -0.578 44.553 45.100 0.052 0.000 1.039 240 G HN 0.470 nan 8.290 nan 0.000 0.576 241 K N -0.045 120.348 120.400 -0.012 0.000 2.451 241 K HA 0.222 4.542 4.320 0.000 0.000 0.280 241 K C -0.115 176.500 176.600 0.026 0.000 1.020 241 K CA -0.034 56.246 56.287 -0.012 0.000 1.008 241 K CB 0.023 32.495 32.500 -0.047 0.000 0.917 241 K HN 0.210 nan 8.250 nan 0.000 0.478 242 L N 4.230 125.466 121.223 0.023 0.000 2.375 242 L HA 0.244 4.584 4.340 0.000 0.000 0.271 242 L C 0.222 177.099 176.870 0.013 0.000 1.107 242 L CA -0.856 54.010 54.840 0.043 0.000 0.806 242 L CB 0.816 42.873 42.059 -0.003 0.000 1.146 242 L HN 0.696 nan 8.230 nan 0.000 0.447 243 H N 0.991 120.034 119.070 -0.044 0.000 2.547 243 H HA 0.217 4.773 4.556 0.000 0.000 0.362 243 H C 1.032 176.352 175.328 -0.013 0.000 1.181 243 H CA -0.057 55.990 56.048 -0.003 0.000 1.376 243 H CB 1.247 31.033 29.762 0.041 0.000 1.488 243 H HN 0.480 nan 8.280 nan 0.000 0.583 244 I N 1.223 121.860 120.570 0.111 0.000 2.264 244 I HA -0.272 3.898 4.170 0.000 0.000 0.248 244 I C 2.278 178.443 176.117 0.081 0.000 1.111 244 I CA 1.171 62.514 61.300 0.071 0.000 1.382 244 I CB -0.152 37.885 38.000 0.061 0.000 1.060 244 I HN 0.418 nan 8.210 nan 0.000 0.418 245 V N 0.777 120.764 119.914 0.121 0.000 2.515 245 V HA -0.240 3.880 4.120 0.000 0.000 0.250 245 V C 2.234 178.361 176.094 0.055 0.000 1.058 245 V CA 1.923 64.287 62.300 0.107 0.000 1.064 245 V CB -0.298 31.621 31.823 0.160 0.000 0.675 245 V HN 0.431 nan 8.190 nan 0.000 0.461 246 E N 0.251 120.428 120.200 -0.039 0.000 2.047 246 E HA -0.146 4.204 4.350 0.000 0.000 0.191 246 E C 2.331 178.920 176.600 -0.017 0.000 0.987 246 E CA 1.282 57.608 56.400 -0.123 0.000 0.799 246 E CB -0.389 29.170 29.700 -0.235 0.000 0.752 246 E HN 0.678 nan 8.360 nan 0.000 0.449 247 A N 1.634 124.451 122.820 -0.006 0.000 1.908 247 A HA -0.268 4.052 4.320 0.000 0.000 0.218 247 A C 1.942 179.540 177.584 0.023 0.000 1.181 247 A CA 1.638 53.675 52.037 -0.001 0.000 0.627 247 A CB -0.504 18.496 19.000 -0.001 0.000 0.818 247 A HN 0.188 nan 8.150 nan 0.000 0.445 248 E N -1.766 118.461 120.200 0.045 0.000 2.085 248 E HA -0.239 4.111 4.350 0.000 0.000 0.194 248 E C 1.914 178.551 176.600 0.061 0.000 0.994 248 E CA 1.598 58.025 56.400 0.046 0.000 0.801 248 E CB -0.333 29.401 29.700 0.058 0.000 0.743 248 E HN 0.799 nan 8.360 nan 0.000 0.453 249 Y N 1.409 121.690 120.300 -0.031 0.000 2.200 249 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 249 Y C 1.996 177.866 175.900 -0.050 0.000 1.137 249 Y CA 1.232 59.312 58.100 -0.034 0.000 1.163 249 Y CB -0.124 38.316 38.460 -0.032 0.000 0.988 249 Y HN -0.061 nan 8.280 nan 0.000 0.518 250 L N -1.312 120.014 121.223 0.172 0.000 2.083 250 L HA -0.231 4.109 4.340 0.000 0.000 0.209 250 L C 2.277 179.125 176.870 -0.036 0.000 1.083 250 L CA 1.107 55.983 54.840 0.060 0.000 0.752 250 L CB -0.744 41.314 42.059 -0.002 0.000 0.899 250 L HN 0.134 nan 8.230 nan 0.000 0.433 251 V N -0.637 119.253 119.914 -0.041 0.000 2.283 251 V HA -0.187 3.934 4.120 0.000 0.000 0.243 251 V C 2.493 178.536 176.094 -0.085 0.000 1.039 251 V CA 1.530 63.794 62.300 -0.059 0.000 1.016 251 V CB -0.359 31.440 31.823 -0.040 0.000 0.650 251 V HN 0.389 nan 8.190 nan 0.000 0.449 252 E N -0.247 119.887 120.200 -0.109 0.000 2.107 252 E HA -0.079 4.271 4.350 0.000 0.000 0.191 252 E C 2.036 178.508 176.600 -0.213 0.000 0.982 252 E CA 1.127 57.441 56.400 -0.144 0.000 0.809 252 E CB 0.006 29.620 29.700 -0.144 0.000 0.756 252 E HN 0.451 nan 8.360 nan 0.000 0.459 253 I N -0.669 119.699 120.570 -0.337 0.000 3.616 253 I HA 0.101 4.271 4.170 0.000 0.000 0.296 253 I C 1.693 177.685 176.117 -0.210 0.000 1.226 253 I CA 0.433 61.502 61.300 -0.385 0.000 1.394 253 I CB -0.556 36.917 38.000 -0.877 0.000 1.171 253 I HN -0.142 nan 8.210 nan 0.000 0.442 254 A N 0.303 123.037 122.820 -0.143 0.000 2.387 254 A HA 0.499 4.819 4.320 0.000 0.000 0.234 254 A C 1.614 179.165 177.584 -0.056 0.000 1.253 254 A CA 0.455 52.455 52.037 -0.063 0.000 0.894 254 A CB -0.537 18.453 19.000 -0.016 0.000 0.963 254 A HN 0.480 nan 8.150 nan 0.000 0.508 255 G N -0.591 108.167 108.800 -0.070 0.000 2.283 255 G HA2 0.034 3.994 3.960 0.000 0.000 0.280 255 G HA3 0.034 3.994 3.960 0.000 0.000 0.280 255 G C 0.504 175.366 174.900 -0.063 0.000 1.029 255 G CA 0.574 45.640 45.100 -0.057 0.000 0.840 255 G HN 1.561 nan 8.290 nan 0.000 0.505 256 A N -0.102 122.670 122.820 -0.080 0.000 2.366 256 A HA 0.692 5.012 4.320 0.000 0.000 0.249 256 A C -1.374 176.144 177.584 -0.110 0.000 1.084 256 A CA -0.933 51.034 52.037 -0.117 0.000 0.794 256 A CB 0.336 19.258 19.000 -0.129 0.000 1.034 256 A HN 0.216 nan 8.150 nan 0.000 0.491 257 P HA 0.120 nan 4.420 nan 0.000 0.263 257 P C 0.474 177.746 177.300 -0.047 0.000 1.195 257 P CA 0.049 63.099 63.100 -0.085 0.000 0.762 257 P CB 0.391 32.031 31.700 -0.100 0.000 0.799 258 R N 2.861 123.350 120.500 -0.018 0.000 2.261 258 R HA -0.202 4.139 4.340 0.000 0.000 0.236 258 R C 1.845 178.150 176.300 0.007 0.000 1.141 258 R CA 1.417 57.512 56.100 -0.009 0.000 1.001 258 R CB -0.137 30.160 30.300 -0.004 0.000 0.866 258 R HN 0.664 nan 8.270 nan 0.000 0.468 259 E N 1.202 121.420 120.200 0.031 0.000 2.268 259 E HA -0.186 4.164 4.350 0.000 0.000 0.195 259 E C 1.848 178.478 176.600 0.050 0.000 0.995 259 E CA 1.174 57.605 56.400 0.052 0.000 0.836 259 E CB -0.477 29.279 29.700 0.093 0.000 0.763 259 E HN 0.597 nan 8.360 nan 0.000 0.491 260 I N -1.271 119.318 120.570 0.031 0.000 2.830 260 I HA -0.114 4.056 4.170 0.000 0.000 0.263 260 I C 2.134 178.255 176.117 0.006 0.000 1.230 260 I CA 0.562 61.873 61.300 0.019 0.000 1.480 260 I CB -0.265 37.716 38.000 -0.032 0.000 1.095 260 I HN 0.002 nan 8.210 nan 0.000 0.455 261 L N 1.063 122.288 121.223 0.004 0.000 2.187 261 L HA -0.090 4.250 4.340 0.000 0.000 0.213 261 L C 1.407 178.282 176.870 0.008 0.000 1.100 261 L CA 1.119 55.962 54.840 0.005 0.000 0.765 261 L CB -0.492 41.570 42.059 0.005 0.000 0.904 261 L HN 0.257 nan 8.230 nan 0.000 0.437 262 R N 0.671 121.178 120.500 0.012 0.000 2.891 262 R HA 0.218 4.558 4.340 0.000 0.000 0.248 262 R C -0.477 175.827 176.300 0.007 0.000 1.439 262 R CA -0.389 55.716 56.100 0.009 0.000 1.288 262 R CB 0.124 30.431 30.300 0.012 0.000 1.212 262 R HN -0.005 nan 8.270 nan 0.000 0.605 263 V N 2.477 122.391 119.914 0.000 0.000 2.843 263 V HA -0.041 4.079 4.120 0.000 0.000 0.305 263 V C 0.802 176.889 176.094 -0.012 0.000 1.065 263 V CA -0.144 62.152 62.300 -0.007 0.000 1.116 263 V CB 0.792 32.604 31.823 -0.019 0.000 0.968 263 V HN 0.620 nan 8.190 nan 0.000 0.487 264 N N 3.205 121.896 118.700 -0.014 0.000 2.767 264 N HA 0.247 4.987 4.740 0.000 0.000 0.238 264 N C -0.050 175.445 175.510 -0.026 0.000 1.083 264 N CA -0.177 52.864 53.050 -0.017 0.000 0.964 264 N CB 1.304 39.783 38.487 -0.013 0.000 1.252 264 N HN 0.626 nan 8.380 nan 0.000 0.512 265 V N 0.000 119.897 119.914 -0.029 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.278 62.300 -0.037 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