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 2ejz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL MDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKEIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE 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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 V N 0.040 119.961 119.914 0.013 0.000 3.158 2 V HA 0.855 4.975 4.120 0.000 0.000 0.311 2 V C -1.517 174.539 176.094 -0.064 0.000 1.181 2 V CA -0.911 61.374 62.300 -0.024 0.000 1.054 2 V CB 2.066 33.856 31.823 -0.056 0.000 1.085 2 V HN 0.265 nan 8.190 nan 0.000 0.446 3 L N 1.791 122.957 121.223 -0.094 0.000 2.356 3 L HA 0.715 5.055 4.340 0.000 0.000 0.277 3 L C -1.572 175.232 176.870 -0.110 0.000 0.996 3 L CA -0.349 54.438 54.840 -0.087 0.000 0.822 3 L CB 1.532 43.531 42.059 -0.100 0.000 1.256 3 L HN 0.732 nan 8.230 nan 0.000 0.413 4 Y N 4.739 125.074 120.300 0.058 0.000 2.335 4 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 4 Y C -0.748 175.168 175.900 0.026 0.000 0.977 4 Y CA -0.165 58.010 58.100 0.124 0.000 1.114 4 Y CB 1.422 39.945 38.460 0.105 0.000 1.182 4 Y HN 0.426 nan 8.280 nan 0.000 0.463 5 F N 4.746 124.862 119.950 0.278 0.000 2.391 5 F HA 0.482 5.009 4.527 0.000 0.000 0.359 5 F C -0.149 175.702 175.800 0.085 0.000 1.122 5 F CA -0.560 57.545 58.000 0.176 0.000 1.120 5 F CB 0.488 39.552 39.000 0.107 0.000 1.142 5 F HN 0.207 nan 8.300 nan 0.000 0.483 6 I N 3.065 123.722 120.570 0.144 0.000 2.418 6 I HA 0.405 4.575 4.170 0.000 0.000 0.287 6 I C 0.516 176.625 176.117 -0.014 0.000 1.008 6 I CA -0.776 60.559 61.300 0.057 0.000 1.104 6 I CB 1.648 39.663 38.000 0.026 0.000 1.264 6 I HN 0.639 nan 8.210 nan 0.000 0.438 7 G N 5.560 114.362 108.800 0.002 0.000 2.432 7 G HA2 0.432 4.392 3.960 0.000 0.000 0.257 7 G HA3 0.432 4.392 3.960 0.000 0.000 0.257 7 G C 0.517 175.414 174.900 -0.005 0.000 1.238 7 G CA -0.406 44.688 45.100 -0.011 0.000 0.838 7 G HN 0.686 nan 8.290 nan 0.000 0.547 8 L N 1.646 122.861 121.223 -0.013 0.000 2.585 8 L HA 0.303 4.643 4.340 0.000 0.000 0.226 8 L C 1.545 178.436 176.870 0.036 0.000 1.113 8 L CA 0.701 55.551 54.840 0.018 0.000 0.876 8 L CB -0.643 41.442 42.059 0.043 0.000 1.072 8 L HN 0.963 nan 8.230 nan 0.000 0.468 9 G N -0.270 108.551 108.800 0.035 0.000 2.685 9 G HA2 -0.237 3.723 3.960 0.000 0.000 0.387 9 G HA3 -0.237 3.723 3.960 0.000 0.000 0.387 9 G C 0.241 175.168 174.900 0.046 0.000 1.324 9 G CA -0.312 44.814 45.100 0.042 0.000 0.878 9 G HN -0.015 nan 8.290 nan 0.000 0.527 10 L N -1.145 120.105 121.223 0.044 0.000 1.989 10 L HA 0.013 4.353 4.340 0.000 0.000 0.211 10 L C 2.829 179.723 176.870 0.040 0.000 1.071 10 L CA 2.737 57.603 54.840 0.043 0.000 0.749 10 L CB -0.308 41.772 42.059 0.035 0.000 0.890 10 L HN 0.651 nan 8.230 nan 0.000 0.431 11 M N -1.826 117.794 119.600 0.034 0.000 2.724 11 M HA 0.145 4.625 4.480 0.000 0.000 0.231 11 M C -0.361 175.953 176.300 0.023 0.000 1.568 11 M CA 0.444 55.760 55.300 0.026 0.000 1.153 11 M CB 0.616 33.227 32.600 0.019 0.000 1.345 11 M HN 0.306 nan 8.290 nan 0.000 0.555 12 D N -1.588 118.828 120.400 0.026 0.000 2.636 12 D HA 0.185 4.825 4.640 0.000 0.000 0.275 12 D C 0.350 176.670 176.300 0.033 0.000 1.130 12 D CA -0.355 53.658 54.000 0.022 0.000 1.031 12 D CB 0.056 40.861 40.800 0.009 0.000 1.451 12 D HN 0.128 nan 8.370 nan 0.000 0.505 13 E N 0.499 120.716 120.200 0.028 0.000 2.267 13 E HA -0.241 4.109 4.350 0.000 0.000 0.197 13 E C 1.097 177.712 176.600 0.025 0.000 0.998 13 E CA 0.982 57.403 56.400 0.034 0.000 0.830 13 E CB -0.267 29.449 29.700 0.027 0.000 0.751 13 E HN 0.501 nan 8.360 nan 0.000 0.491 14 R N 0.509 121.019 120.500 0.018 0.000 2.323 14 R HA 0.026 4.366 4.340 0.000 0.000 0.198 14 R C 0.621 176.931 176.300 0.018 0.000 0.988 14 R CA 0.665 56.773 56.100 0.014 0.000 1.041 14 R CB 0.140 30.446 30.300 0.010 0.000 0.926 14 R HN 0.163 nan 8.270 nan 0.000 0.476 15 D N 0.757 121.171 120.400 0.023 0.000 2.340 15 D HA 0.017 4.657 4.640 0.000 0.000 0.220 15 D C 0.691 177.008 176.300 0.028 0.000 1.039 15 D CA 0.228 54.244 54.000 0.026 0.000 0.866 15 D CB 0.281 41.099 40.800 0.031 0.000 0.913 15 D HN 0.233 nan 8.370 nan 0.000 0.523 16 I N 1.677 122.261 120.570 0.025 0.000 2.720 16 I HA -0.011 4.159 4.170 0.000 0.000 0.287 16 I C 0.693 176.821 176.117 0.018 0.000 1.090 16 I CA -0.240 61.073 61.300 0.021 0.000 1.384 16 I CB 0.933 38.941 38.000 0.014 0.000 1.420 16 I HN -0.087 nan 8.210 nan 0.000 0.575 17 T N 3.191 117.757 114.554 0.020 0.000 2.882 17 T HA 0.180 4.530 4.350 0.000 0.000 0.287 17 T C 1.217 175.920 174.700 0.005 0.000 1.014 17 T CA -0.828 61.283 62.100 0.020 0.000 1.049 17 T CB 1.585 70.472 68.868 0.033 0.000 1.001 17 T HN 0.431 nan 8.240 nan 0.000 0.525 18 V N 1.833 121.749 119.914 0.003 0.000 2.332 18 V HA -0.182 3.938 4.120 0.000 0.000 0.248 18 V C 2.840 178.923 176.094 -0.018 0.000 1.055 18 V CA 2.315 64.611 62.300 -0.007 0.000 1.038 18 V CB -0.947 30.874 31.823 -0.004 0.000 0.651 18 V HN 1.046 nan 8.190 nan 0.000 0.450 19 K N 0.247 120.639 120.400 -0.013 0.000 2.009 19 K HA -0.185 4.135 4.320 0.000 0.000 0.210 19 K C 2.188 178.754 176.600 -0.057 0.000 1.049 19 K CA 1.912 58.182 56.287 -0.027 0.000 0.929 19 K CB -0.716 31.783 32.500 -0.002 0.000 0.714 19 K HN 0.481 nan 8.250 nan 0.000 0.440 20 G N 1.506 110.283 108.800 -0.038 0.000 2.418 20 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 20 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 20 G C 1.423 176.281 174.900 -0.070 0.000 1.158 20 G CA 0.897 45.963 45.100 -0.056 0.000 0.771 20 G HN 0.317 nan 8.290 nan 0.000 0.545 21 L N 0.736 121.932 121.223 -0.046 0.000 1.994 21 L HA 0.009 4.349 4.340 0.000 0.000 0.208 21 L C 2.711 179.544 176.870 -0.062 0.000 1.071 21 L CA 2.168 56.982 54.840 -0.043 0.000 0.745 21 L CB -0.691 41.353 42.059 -0.025 0.000 0.892 21 L HN 0.373 nan 8.230 nan 0.000 0.431 22 E N -0.450 119.710 120.200 -0.066 0.000 2.110 22 E HA -0.229 4.121 4.350 0.000 0.000 0.193 22 E C 2.288 178.820 176.600 -0.114 0.000 0.988 22 E CA 1.620 57.975 56.400 -0.074 0.000 0.804 22 E CB -0.217 29.445 29.700 -0.062 0.000 0.745 22 E HN 0.582 nan 8.360 nan 0.000 0.458 23 I N 1.069 121.536 120.570 -0.172 0.000 2.286 23 I HA -0.196 3.974 4.170 0.000 0.000 0.245 23 I C 2.588 178.554 176.117 -0.251 0.000 1.104 23 I CA 0.720 61.843 61.300 -0.296 0.000 1.397 23 I CB -0.284 37.399 38.000 -0.529 0.000 1.072 23 I HN 0.052 nan 8.210 nan 0.000 0.417 24 A N 0.911 123.625 122.820 -0.177 0.000 1.940 24 A HA -0.233 4.087 4.320 0.000 0.000 0.219 24 A C 2.262 179.803 177.584 -0.071 0.000 1.176 24 A CA 1.615 53.592 52.037 -0.100 0.000 0.631 24 A CB -0.472 18.493 19.000 -0.058 0.000 0.814 24 A HN 0.326 nan 8.150 nan 0.000 0.446 25 K N -0.451 119.905 120.400 -0.072 0.000 2.209 25 K HA -0.083 4.237 4.320 0.000 0.000 0.204 25 K C 1.439 178.003 176.600 -0.060 0.000 1.048 25 K CA 1.183 57.436 56.287 -0.057 0.000 0.940 25 K CB -0.046 32.423 32.500 -0.051 0.000 0.729 25 K HN 0.291 nan 8.250 nan 0.000 0.451 26 K N 0.150 120.508 120.400 -0.071 0.000 2.404 26 K HA 0.083 4.403 4.320 0.000 0.000 0.194 26 K C 0.350 176.925 176.600 -0.042 0.000 1.023 26 K CA 0.045 56.298 56.287 -0.058 0.000 1.094 26 K CB 0.233 32.698 32.500 -0.059 0.000 0.841 26 K HN 0.098 nan 8.250 nan 0.000 0.523 27 C N 2.099 121.377 119.300 -0.036 0.000 2.605 27 C HA 0.096 4.556 4.460 0.000 0.000 0.404 27 C C 1.804 176.757 174.990 -0.062 0.000 1.284 27 C CA -0.695 58.325 59.018 0.004 0.000 2.199 27 C CB 0.500 28.274 27.740 0.056 0.000 2.647 27 C HN 0.470 nan 8.230 nan 0.000 0.604 28 D N 0.018 120.363 120.400 -0.092 0.000 2.123 28 D HA -0.010 4.630 4.640 0.000 0.000 0.200 28 D C -0.191 175.773 176.300 -0.560 0.000 0.976 28 D CA 1.733 55.536 54.000 -0.329 0.000 0.831 28 D CB 0.089 40.687 40.800 -0.337 0.000 0.974 28 D HN 0.626 nan 8.370 nan 0.000 0.469 29 Y N -0.563 119.747 120.300 0.017 0.000 2.462 29 Y HA 0.452 5.002 4.550 0.000 0.000 0.346 29 Y C -0.241 175.643 175.900 -0.027 0.000 0.976 29 Y CA -0.991 57.085 58.100 -0.041 0.000 1.044 29 Y CB 2.362 40.827 38.460 0.007 0.000 1.230 29 Y HN -0.407 nan 8.280 nan 0.000 0.455 30 V N 4.190 124.096 119.914 -0.014 0.000 2.525 30 V HA 0.479 4.600 4.120 0.000 0.000 0.299 30 V C -0.966 175.043 176.094 -0.141 0.000 1.034 30 V CA -1.012 61.296 62.300 0.013 0.000 0.863 30 V CB 1.073 32.903 31.823 0.012 0.000 0.999 30 V HN 0.531 nan 8.190 nan 0.000 0.423 31 F N 2.204 122.246 119.950 0.154 0.000 2.594 31 F HA 0.960 5.487 4.527 0.000 0.000 0.335 31 F C 0.453 176.378 175.800 0.208 0.000 1.058 31 F CA -0.507 57.613 58.000 0.200 0.000 0.981 31 F CB 2.144 41.278 39.000 0.224 0.000 1.289 31 F HN 0.645 nan 8.300 nan 0.000 0.490 32 A N 0.959 124.009 122.820 0.383 0.000 2.601 32 A HA 0.723 5.043 4.320 0.000 0.000 0.291 32 A C -1.825 175.739 177.584 -0.033 0.000 1.075 32 A CA -0.857 51.157 52.037 -0.038 0.000 0.671 32 A CB 1.738 20.630 19.000 -0.180 0.000 1.277 32 A HN 0.744 nan 8.150 nan 0.000 0.417 33 E N -0.701 119.227 120.200 -0.453 0.000 2.293 33 E HA 0.754 5.104 4.350 0.000 0.000 0.270 33 E C -1.560 174.629 176.600 -0.685 0.000 0.879 33 E CA -0.542 55.704 56.400 -0.258 0.000 0.756 33 E CB 1.313 30.950 29.700 -0.105 0.000 1.208 33 E HN 0.358 nan 8.360 nan 0.000 0.428 34 F N 2.079 122.057 119.950 0.047 0.000 2.749 34 F HA 0.249 4.776 4.527 0.000 0.000 0.380 34 F C -0.391 175.490 175.800 0.135 0.000 1.365 34 F CA -0.631 57.394 58.000 0.041 0.000 1.186 34 F CB 0.343 39.389 39.000 0.077 0.000 1.080 34 F HN 0.622 nan 8.300 nan 0.000 0.513 35 Y N -2.843 117.585 120.300 0.213 0.000 2.426 35 Y HA 0.204 4.754 4.550 0.000 0.000 0.249 35 Y C 1.780 177.769 175.900 0.148 0.000 1.103 35 Y CA 0.423 58.638 58.100 0.192 0.000 1.256 35 Y CB -0.948 37.608 38.460 0.160 0.000 1.208 35 Y HN 0.042 nan 8.280 nan 0.000 0.519 36 T N -2.628 111.828 114.554 -0.163 0.000 3.067 36 T HA 0.302 4.652 4.350 0.000 0.000 0.261 36 T C 0.685 175.401 174.700 0.026 0.000 1.110 36 T CA 0.662 62.717 62.100 -0.075 0.000 1.113 36 T CB -0.082 68.639 68.868 -0.245 0.000 0.917 36 T HN 0.253 nan 8.240 nan 0.000 0.499 37 S N -0.659 115.087 115.700 0.075 0.000 2.661 37 S HA 0.598 5.068 4.470 0.000 0.000 0.268 37 S C -2.497 172.182 174.600 0.133 0.000 1.162 37 S CA -0.946 57.319 58.200 0.109 0.000 0.817 37 S CB 1.184 64.424 63.200 0.067 0.000 1.141 37 S HN 0.358 nan 8.310 nan 0.000 0.477 38 L N 2.823 124.080 121.223 0.057 0.000 2.305 38 L HA 0.736 5.076 4.340 0.000 0.000 0.284 38 L C -0.721 176.131 176.870 -0.031 0.000 1.013 38 L CA -0.042 54.761 54.840 -0.062 0.000 0.819 38 L CB 0.947 42.777 42.059 -0.381 0.000 1.227 38 L HN 0.833 nan 8.230 nan 0.000 0.417 39 M N 3.025 122.625 119.600 0.000 0.000 2.852 39 M HA 0.685 5.165 4.480 0.000 0.000 0.301 39 M C 0.285 176.550 176.300 -0.057 0.000 1.229 39 M CA -1.022 54.282 55.300 0.006 0.000 0.832 39 M CB 1.613 34.265 32.600 0.086 0.000 1.726 39 M HN 0.691 nan 8.290 nan 0.000 0.497 40 A N 0.388 123.181 122.820 -0.044 0.000 2.540 40 A HA 0.334 4.654 4.320 0.000 0.000 0.239 40 A C 1.220 178.745 177.584 -0.097 0.000 1.061 40 A CA 0.414 52.415 52.037 -0.059 0.000 0.758 40 A CB -0.550 18.428 19.000 -0.036 0.000 0.991 40 A HN 1.056 nan 8.150 nan 0.000 0.502 41 G N 0.963 109.708 108.800 -0.091 0.000 2.485 41 G HA2 -0.198 3.762 3.960 0.000 0.000 0.221 41 G HA3 -0.198 3.762 3.960 0.000 0.000 0.221 41 G C 1.206 176.036 174.900 -0.117 0.000 1.115 41 G CA 1.586 46.623 45.100 -0.105 0.000 0.751 41 G HN 1.199 nan 8.290 nan 0.000 0.567 42 T N -2.640 111.861 114.554 -0.087 0.000 3.144 42 T HA 0.144 4.494 4.350 0.000 0.000 0.249 42 T C 2.008 176.659 174.700 -0.082 0.000 1.089 42 T CA 1.018 63.073 62.100 -0.075 0.000 0.989 42 T CB 0.060 68.901 68.868 -0.045 0.000 0.992 42 T HN 0.058 nan 8.240 nan 0.000 0.540 43 T N 2.330 116.817 114.554 -0.112 0.000 2.746 43 T HA -0.024 4.326 4.350 0.000 0.000 0.267 43 T C 1.663 176.313 174.700 -0.082 0.000 1.039 43 T CA 1.231 63.281 62.100 -0.083 0.000 1.142 43 T CB -0.387 68.439 68.868 -0.070 0.000 0.866 43 T HN 0.291 nan 8.240 nan 0.000 0.444 44 L N 1.508 122.612 121.223 -0.197 0.000 1.961 44 L HA 0.102 4.443 4.340 0.000 0.000 0.210 44 L C 2.654 179.503 176.870 -0.036 0.000 1.072 44 L CA 2.305 57.073 54.840 -0.121 0.000 0.749 44 L CB -1.336 40.588 42.059 -0.225 0.000 0.889 44 L HN 0.270 nan 8.230 nan 0.000 0.432 45 G N -0.771 107.998 108.800 -0.053 0.000 2.476 45 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 45 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 45 G C 1.736 176.627 174.900 -0.015 0.000 1.164 45 G CA 0.968 46.052 45.100 -0.026 0.000 0.768 45 G HN 0.438 nan 8.290 nan 0.000 0.560 46 R N -0.643 119.846 120.500 -0.019 0.000 2.092 46 R HA 0.032 4.372 4.340 0.000 0.000 0.231 46 R C 2.423 178.725 176.300 0.003 0.000 1.119 46 R CA 0.986 57.080 56.100 -0.009 0.000 0.970 46 R CB -0.397 29.896 30.300 -0.011 0.000 0.864 46 R HN 0.407 nan 8.270 nan 0.000 0.440 47 I N 1.488 122.068 120.570 0.015 0.000 2.353 47 I HA -0.207 3.963 4.170 0.000 0.000 0.248 47 I C 2.035 178.167 176.117 0.026 0.000 1.119 47 I CA 1.498 62.817 61.300 0.032 0.000 1.417 47 I CB -0.233 37.811 38.000 0.073 0.000 1.078 47 I HN 0.125 nan 8.210 nan 0.000 0.421 48 Q N 0.119 119.934 119.800 0.025 0.000 2.050 48 Q HA -0.280 4.060 4.340 0.000 0.000 0.202 48 Q C 2.294 178.296 176.000 0.003 0.000 0.980 48 Q CA 1.965 57.778 55.803 0.016 0.000 0.840 48 Q CB -0.230 28.516 28.738 0.013 0.000 0.898 48 Q HN 0.488 nan 8.270 nan 0.000 0.424 49 K N 0.306 120.706 120.400 0.000 0.000 2.097 49 K HA -0.171 4.149 4.320 0.000 0.000 0.205 49 K C 2.000 178.597 176.600 -0.005 0.000 1.050 49 K CA 0.678 56.962 56.287 -0.005 0.000 0.938 49 K CB 0.004 32.500 32.500 -0.006 0.000 0.718 49 K HN 0.062 nan 8.250 nan 0.000 0.442 50 L N 1.628 122.850 121.223 -0.002 0.000 2.056 50 L HA -0.073 4.267 4.340 0.000 0.000 0.207 50 L C 1.986 178.852 176.870 -0.008 0.000 1.078 50 L CA 1.490 56.327 54.840 -0.004 0.000 0.749 50 L CB -0.242 41.818 42.059 0.001 0.000 0.901 50 L HN 0.352 nan 8.230 nan 0.000 0.433 51 I N -4.208 116.358 120.570 -0.007 0.000 3.728 51 I HA 0.345 4.515 4.170 0.000 0.000 0.307 51 I C 1.329 177.434 176.117 -0.020 0.000 1.276 51 I CA 0.527 61.818 61.300 -0.015 0.000 1.285 51 I CB -0.807 37.186 38.000 -0.012 0.000 1.038 51 I HN 0.294 nan 8.210 nan 0.000 0.445 52 G N 2.447 111.237 108.800 -0.017 0.000 2.295 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.287 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.287 52 G C -0.177 174.707 174.900 -0.027 0.000 1.055 52 G CA 0.225 45.313 45.100 -0.021 0.000 0.922 52 G HN 0.511 nan 8.290 nan 0.000 0.503 53 K N -0.395 119.991 120.400 -0.023 0.000 2.508 53 K HA 0.396 4.717 4.320 0.000 0.000 0.260 53 K C -0.450 176.136 176.600 -0.022 0.000 0.949 53 K CA -0.958 55.310 56.287 -0.032 0.000 0.834 53 K CB 1.707 34.183 32.500 -0.040 0.000 1.365 53 K HN 0.139 nan 8.250 nan 0.000 0.437 54 E N 2.018 122.201 120.200 -0.028 0.000 2.289 54 E HA 0.292 4.642 4.350 0.000 0.000 0.278 54 E C -0.071 176.509 176.600 -0.033 0.000 1.032 54 E CA -0.191 56.197 56.400 -0.021 0.000 0.854 54 E CB 0.864 30.552 29.700 -0.021 0.000 1.046 54 E HN 0.389 nan 8.360 nan 0.000 0.409 55 I N 2.602 123.166 120.570 -0.010 0.000 2.378 55 I HA 0.275 4.445 4.170 0.000 0.000 0.291 55 I C 0.607 176.724 176.117 -0.000 0.000 0.992 55 I CA -0.692 60.605 61.300 -0.006 0.000 1.154 55 I CB 1.487 39.529 38.000 0.070 0.000 1.315 55 I HN 0.100 nan 8.210 nan 0.000 0.448 56 R N 6.232 126.679 120.500 -0.088 0.000 2.202 56 R HA 0.477 4.817 4.340 0.000 0.000 0.334 56 R C -1.196 175.204 176.300 0.167 0.000 1.036 56 R CA -0.472 55.619 56.100 -0.016 0.000 0.878 56 R CB 0.982 31.184 30.300 -0.163 0.000 1.067 56 R HN 0.456 nan 8.270 nan 0.000 0.457 57 V N 6.852 126.894 119.914 0.212 0.000 2.530 57 V HA 0.225 4.345 4.120 0.000 0.000 0.282 57 V C 0.397 176.672 176.094 0.302 0.000 1.048 57 V CA -0.342 62.135 62.300 0.295 0.000 0.997 57 V CB 1.199 33.219 31.823 0.328 0.000 0.987 57 V HN 0.658 nan 8.190 nan 0.000 0.477 58 L N 4.379 125.816 121.223 0.357 0.000 2.331 58 L HA 0.583 4.923 4.340 0.000 0.000 0.275 58 L C 0.577 177.668 176.870 0.368 0.000 1.022 58 L CA -0.334 54.711 54.840 0.341 0.000 0.812 58 L CB 2.118 44.400 42.059 0.372 0.000 1.257 58 L HN 0.791 nan 8.230 nan 0.000 0.435 59 S N 1.328 117.177 115.700 0.249 0.000 2.669 59 S HA 0.295 4.765 4.470 0.000 0.000 0.270 59 S C 0.937 175.537 174.600 -0.000 0.000 1.225 59 S CA -0.632 57.660 58.200 0.152 0.000 0.991 59 S CB 1.534 64.770 63.200 0.060 0.000 0.987 59 S HN 0.732 nan 8.310 nan 0.000 0.552 60 R N 0.453 120.664 120.500 -0.481 0.000 2.105 60 R HA -0.166 4.174 4.340 0.000 0.000 0.239 60 R C 2.230 178.396 176.300 -0.222 0.000 1.135 60 R CA 1.933 57.557 56.100 -0.794 0.000 0.967 60 R CB -0.464 29.287 30.300 -0.916 0.000 0.861 60 R HN 0.936 nan 8.270 nan 0.000 0.442 61 E N 0.077 120.197 120.200 -0.133 0.000 2.072 61 E HA -0.195 4.155 4.350 0.000 0.000 0.191 61 E C 1.210 177.812 176.600 0.003 0.000 0.985 61 E CA 1.536 57.905 56.400 -0.052 0.000 0.801 61 E CB 0.015 29.691 29.700 -0.041 0.000 0.750 61 E HN 0.348 nan 8.360 nan 0.000 0.452 62 D N 0.160 120.580 120.400 0.034 0.000 2.133 62 D HA -0.164 4.476 4.640 0.000 0.000 0.195 62 D C 2.043 178.399 176.300 0.093 0.000 0.997 62 D CA 1.249 55.287 54.000 0.062 0.000 0.840 62 D CB -0.169 40.692 40.800 0.101 0.000 0.947 62 D HN 0.139 nan 8.370 nan 0.000 0.452 63 V N 1.242 121.251 119.914 0.158 0.000 2.239 63 V HA -0.174 3.946 4.120 0.000 0.000 0.242 63 V C 2.326 178.499 176.094 0.131 0.000 1.038 63 V CA 1.545 63.972 62.300 0.211 0.000 1.002 63 V CB -0.523 31.496 31.823 0.327 0.000 0.641 63 V HN 0.145 nan 8.190 nan 0.000 0.449 64 E N 0.034 120.290 120.200 0.093 0.000 2.153 64 E HA -0.173 4.177 4.350 0.000 0.000 0.194 64 E C 2.085 178.704 176.600 0.032 0.000 0.988 64 E CA 1.277 57.707 56.400 0.049 0.000 0.811 64 E CB -0.100 29.612 29.700 0.020 0.000 0.746 64 E HN 0.516 nan 8.360 nan 0.000 0.466 65 L N -0.578 120.661 121.223 0.027 0.000 2.388 65 L HA 0.073 4.413 4.340 0.000 0.000 0.209 65 L C 0.888 177.769 176.870 0.018 0.000 1.061 65 L CA 0.591 55.439 54.840 0.013 0.000 0.834 65 L CB 0.162 42.220 42.059 -0.002 0.000 1.029 65 L HN -0.030 nan 8.230 nan 0.000 0.473 66 N N -1.241 117.475 118.700 0.027 0.000 2.351 66 N HA 0.079 4.819 4.740 0.000 0.000 0.254 66 N C 0.837 176.333 175.510 -0.022 0.000 1.241 66 N CA -0.200 52.849 53.050 -0.003 0.000 0.883 66 N CB 0.449 38.920 38.487 -0.026 0.000 1.202 66 N HN -0.002 nan 8.380 nan 0.000 0.512 67 F N 2.898 122.763 119.950 -0.142 0.000 2.126 67 F HA -0.193 4.334 4.527 0.000 0.000 0.299 67 F C 2.480 178.141 175.800 -0.232 0.000 1.096 67 F CA 1.545 59.404 58.000 -0.235 0.000 1.255 67 F CB 0.238 39.102 39.000 -0.227 0.000 0.997 67 F HN 0.180 nan 8.300 nan 0.000 0.479 68 E N -0.407 119.763 120.200 -0.051 0.000 2.478 68 E HA -0.154 4.196 4.350 0.000 0.000 0.198 68 E C 0.928 177.428 176.600 -0.166 0.000 1.046 68 E CA 1.203 57.532 56.400 -0.119 0.000 0.870 68 E CB -1.001 28.687 29.700 -0.020 0.000 0.818 68 E HN 0.621 nan 8.360 nan 0.000 0.527 69 N N -0.037 118.560 118.700 -0.171 0.000 2.407 69 N HA 0.225 4.965 4.740 0.000 0.000 0.182 69 N C 1.750 177.140 175.510 -0.199 0.000 1.079 69 N CA 0.109 53.070 53.050 -0.148 0.000 0.882 69 N CB 0.444 38.875 38.487 -0.093 0.000 1.106 69 N HN 0.065 nan 8.380 nan 0.000 0.461 70 I N -0.188 120.206 120.570 -0.293 0.000 3.039 70 I HA 0.004 4.174 4.170 0.000 0.000 0.270 70 I C 1.579 177.345 176.117 -0.586 0.000 1.150 70 I CA 0.508 61.605 61.300 -0.339 0.000 1.448 70 I CB 0.279 38.105 38.000 -0.291 0.000 1.197 70 I HN -0.081 nan 8.210 nan 0.000 0.450 71 V N 0.746 120.101 119.914 -0.932 0.000 2.521 71 V HA -0.024 4.096 4.120 0.000 0.000 0.239 71 V C 2.258 177.910 176.094 -0.737 0.000 1.053 71 V CA 0.740 62.316 62.300 -1.207 0.000 1.073 71 V CB -0.308 30.358 31.823 -1.929 0.000 0.746 71 V HN 0.251 nan 8.190 nan 0.000 0.476 72 L N 0.302 121.124 121.223 -0.668 0.000 2.081 72 L HA -0.146 4.194 4.340 0.000 0.000 0.212 72 L C -0.072 176.662 176.870 -0.226 0.000 1.080 72 L CA 1.835 56.460 54.840 -0.358 0.000 0.754 72 L CB -1.942 39.973 42.059 -0.241 0.000 0.893 72 L HN 0.359 nan 8.230 nan 0.000 0.433 73 P HA -0.179 nan 4.420 nan 0.000 0.216 73 P C 1.890 179.120 177.300 -0.116 0.000 1.150 73 P CA 1.358 64.371 63.100 -0.144 0.000 0.837 73 P CB 0.097 31.710 31.700 -0.145 0.000 0.786 74 L N -1.344 119.792 121.223 -0.145 0.000 2.131 74 L HA -0.029 4.311 4.340 0.000 0.000 0.206 74 L C 2.250 179.124 176.870 0.006 0.000 1.087 74 L CA 1.084 55.875 54.840 -0.082 0.000 0.767 74 L CB -1.058 40.920 42.059 -0.134 0.000 0.917 74 L HN -0.089 nan 8.230 nan 0.000 0.441 75 A N -0.603 122.191 122.820 -0.042 0.000 2.248 75 A HA -0.115 4.205 4.320 0.000 0.000 0.210 75 A C 2.149 179.731 177.584 -0.003 0.000 1.174 75 A CA 0.974 53.005 52.037 -0.010 0.000 0.750 75 A CB -0.284 18.676 19.000 -0.066 0.000 0.780 75 A HN 0.185 nan 8.150 nan 0.000 0.478 76 K N -0.389 120.004 120.400 -0.012 0.000 2.186 76 K HA 0.005 4.325 4.320 0.000 0.000 0.202 76 K C 0.559 177.168 176.600 0.016 0.000 1.052 76 K CA 0.840 57.124 56.287 -0.006 0.000 0.965 76 K CB 0.209 32.697 32.500 -0.019 0.000 0.746 76 K HN 0.428 nan 8.250 nan 0.000 0.457 77 E N 0.269 120.490 120.200 0.035 0.000 2.676 77 E HA 0.168 4.518 4.350 0.000 0.000 0.222 77 E C -0.383 176.261 176.600 0.073 0.000 0.968 77 E CA -0.034 56.394 56.400 0.047 0.000 1.090 77 E CB 0.746 30.473 29.700 0.044 0.000 1.066 77 E HN 0.203 nan 8.360 nan 0.000 0.496 78 N N 0.625 119.383 118.700 0.097 0.000 2.610 78 N HA 0.194 4.934 4.740 0.000 0.000 0.264 78 N C -1.243 174.338 175.510 0.119 0.000 1.348 78 N CA -0.595 52.529 53.050 0.123 0.000 0.819 78 N CB 1.580 40.210 38.487 0.238 0.000 1.521 78 N HN -0.203 nan 8.380 nan 0.000 0.497 79 D N 0.760 121.226 120.400 0.110 0.000 2.295 79 D HA 0.373 5.013 4.640 0.000 0.000 0.248 79 D C -0.582 175.830 176.300 0.186 0.000 1.154 79 D CA 0.120 54.206 54.000 0.142 0.000 0.857 79 D CB 1.081 41.975 40.800 0.157 0.000 1.117 79 D HN 0.069 nan 8.370 nan 0.000 0.468 80 V N 1.588 121.624 119.914 0.203 0.000 2.628 80 V HA 0.830 4.950 4.120 0.000 0.000 0.306 80 V C 0.046 176.295 176.094 0.258 0.000 1.045 80 V CA -0.953 61.493 62.300 0.243 0.000 0.905 80 V CB 1.814 33.758 31.823 0.202 0.000 0.997 80 V HN 0.628 nan 8.190 nan 0.000 0.436 81 A N 3.451 126.435 122.820 0.274 0.000 2.374 81 A HA 0.896 5.217 4.320 0.000 0.000 0.317 81 A C -1.445 176.324 177.584 0.309 0.000 1.094 81 A CA -0.417 51.771 52.037 0.252 0.000 0.765 81 A CB 1.400 20.502 19.000 0.170 0.000 1.268 81 A HN 0.793 nan 8.150 nan 0.000 0.438 82 F N 3.142 123.101 119.950 0.014 0.000 2.500 82 F HA 0.591 5.118 4.527 0.000 0.000 0.349 82 F C -1.131 174.657 175.800 -0.021 0.000 1.127 82 F CA -1.403 56.594 58.000 -0.005 0.000 0.998 82 F CB 0.866 39.765 39.000 -0.168 0.000 1.237 82 F HN 0.460 nan 8.300 nan 0.000 0.439 83 L N 5.291 126.330 121.223 -0.306 0.000 2.334 83 L HA 0.723 5.063 4.340 0.000 0.000 0.277 83 L C 0.246 176.687 176.870 -0.714 0.000 1.075 83 L CA -0.606 54.004 54.840 -0.384 0.000 0.804 83 L CB 1.652 43.596 42.059 -0.191 0.000 1.174 83 L HN 0.718 nan 8.230 nan 0.000 0.438 84 T N -0.113 114.130 114.554 -0.519 0.000 2.883 84 T HA 0.576 4.926 4.350 0.000 0.000 0.301 84 T C -2.914 171.627 174.700 -0.263 0.000 1.158 84 T CA -2.139 59.657 62.100 -0.507 0.000 1.007 84 T CB 2.320 70.947 68.868 -0.401 0.000 1.186 84 T HN 0.166 nan 8.240 nan 0.000 0.499 85 P HA 0.421 nan 4.420 nan 0.000 0.272 85 P C 1.219 178.507 177.300 -0.020 0.000 1.230 85 P CA 1.296 64.371 63.100 -0.041 0.000 0.788 85 P CB 0.087 31.793 31.700 0.011 0.000 0.949 86 G N 1.843 110.656 108.800 0.022 0.000 2.627 86 G HA2 -0.259 3.701 3.960 0.000 0.000 0.312 86 G HA3 -0.259 3.701 3.960 0.000 0.000 0.312 86 G C -0.360 174.563 174.900 0.039 0.000 1.299 86 G CA 0.227 45.351 45.100 0.040 0.000 0.989 86 G HN 0.673 nan 8.290 nan 0.000 0.547 87 D N 1.297 121.731 120.400 0.057 0.000 2.198 87 D HA 0.429 5.069 4.640 0.000 0.000 0.245 87 D C -0.964 175.364 176.300 0.047 0.000 1.079 87 D CA -1.566 52.481 54.000 0.080 0.000 0.854 87 D CB 1.621 42.495 40.800 0.125 0.000 1.148 87 D HN -0.001 nan 8.370 nan 0.000 0.456 88 P HA -0.083 nan 4.420 nan 0.000 0.217 88 P C 1.133 178.482 177.300 0.080 0.000 1.148 88 P CA 1.083 64.228 63.100 0.074 0.000 0.828 88 P CB 0.226 31.976 31.700 0.083 0.000 0.783 89 L N -2.493 118.738 121.223 0.013 0.000 2.640 89 L HA 0.144 4.484 4.340 0.000 0.000 0.230 89 L C 0.340 177.159 176.870 -0.085 0.000 1.123 89 L CA -0.190 54.624 54.840 -0.043 0.000 0.900 89 L CB 0.132 42.158 42.059 -0.054 0.000 1.146 89 L HN -0.278 nan 8.230 nan 0.000 0.484 90 V N 1.620 121.489 119.914 -0.075 0.000 2.385 90 V HA 0.428 4.548 4.120 0.000 0.000 0.269 90 V C 1.071 177.033 176.094 -0.221 0.000 1.043 90 V CA -0.014 62.208 62.300 -0.130 0.000 0.906 90 V CB 0.714 32.510 31.823 -0.046 0.000 0.995 90 V HN 0.423 nan 8.190 nan 0.000 0.467 91 A N 3.741 126.364 122.820 -0.328 0.000 2.822 91 A HA -0.141 4.179 4.320 0.000 0.000 0.287 91 A C 0.642 178.005 177.584 -0.368 0.000 1.479 91 A CA 1.211 52.952 52.037 -0.494 0.000 0.779 91 A CB -2.052 16.355 19.000 -0.988 0.000 1.022 91 A HN 1.474 nan 8.150 nan 0.000 0.532 92 T N -4.592 109.781 114.554 -0.303 0.000 2.838 92 T HA 0.719 5.069 4.350 0.000 0.000 0.292 92 T C 0.491 175.018 174.700 -0.289 0.000 1.113 92 T CA 0.433 62.318 62.100 -0.359 0.000 1.008 92 T CB 1.577 70.116 68.868 -0.548 0.000 1.259 92 T HN 1.391 nan 8.240 nan 0.000 0.520 93 T N -1.615 112.756 114.554 -0.305 0.000 3.223 93 T HA 0.197 4.547 4.350 0.000 0.000 0.259 93 T C 0.855 175.502 174.700 -0.088 0.000 1.015 93 T CA -0.205 61.798 62.100 -0.162 0.000 0.908 93 T CB -0.582 68.229 68.868 -0.096 0.000 1.054 93 T HN 0.668 nan 8.240 nan 0.000 0.567 94 H N 1.528 120.543 119.070 -0.091 0.000 2.491 94 H HA 0.290 4.846 4.556 0.000 0.000 0.290 94 H C 2.448 177.625 175.328 -0.252 0.000 1.050 94 H CA 0.702 56.681 56.048 -0.115 0.000 1.309 94 H CB -0.537 29.202 29.762 -0.039 0.000 1.392 94 H HN 0.603 nan 8.280 nan 0.000 0.554 95 A N 0.936 123.685 122.820 -0.119 0.000 1.978 95 A HA -0.181 4.139 4.320 0.000 0.000 0.220 95 A C 2.340 179.819 177.584 -0.175 0.000 1.170 95 A CA 1.587 53.502 52.037 -0.203 0.000 0.636 95 A CB -0.249 18.663 19.000 -0.146 0.000 0.810 95 A HN 0.355 nan 8.150 nan 0.000 0.448 96 E N 0.398 120.531 120.200 -0.112 0.000 2.204 96 E HA -0.150 4.200 4.350 0.000 0.000 0.195 96 E C 1.798 178.348 176.600 -0.082 0.000 0.990 96 E CA 0.893 57.243 56.400 -0.083 0.000 0.821 96 E CB -0.245 29.421 29.700 -0.057 0.000 0.750 96 E HN 0.698 nan 8.360 nan 0.000 0.477 97 L N 0.071 121.222 121.223 -0.119 0.000 2.191 97 L HA -0.115 4.225 4.340 0.000 0.000 0.212 97 L C 2.695 179.587 176.870 0.037 0.000 1.103 97 L CA 0.842 55.618 54.840 -0.106 0.000 0.769 97 L CB -0.341 41.529 42.059 -0.313 0.000 0.908 97 L HN 0.007 nan 8.230 nan 0.000 0.438 98 R N 0.156 120.600 120.500 -0.093 0.000 2.115 98 R HA -0.076 4.264 4.340 0.000 0.000 0.230 98 R C 2.223 178.519 176.300 -0.007 0.000 1.111 98 R CA 1.119 57.193 56.100 -0.043 0.000 0.976 98 R CB -0.275 29.911 30.300 -0.191 0.000 0.870 98 R HN 0.376 nan 8.270 nan 0.000 0.445 99 I N 0.473 121.026 120.570 -0.030 0.000 2.252 99 I HA -0.231 3.939 4.170 0.000 0.000 0.245 99 I C 2.365 178.487 176.117 0.009 0.000 1.102 99 I CA 1.226 62.515 61.300 -0.018 0.000 1.385 99 I CB -0.206 37.778 38.000 -0.028 0.000 1.064 99 I HN 0.110 nan 8.210 nan 0.000 0.414 100 R N 0.882 121.401 120.500 0.032 0.000 2.096 100 R HA -0.114 4.226 4.340 0.000 0.000 0.235 100 R C 2.473 178.815 176.300 0.070 0.000 1.127 100 R CA 1.424 57.558 56.100 0.057 0.000 0.968 100 R CB -0.488 29.871 30.300 0.099 0.000 0.861 100 R HN 0.349 nan 8.270 nan 0.000 0.440 101 A N 1.788 124.672 122.820 0.107 0.000 1.877 101 A HA -0.226 4.095 4.320 0.000 0.000 0.216 101 A C 2.115 179.719 177.584 0.034 0.000 1.186 101 A CA 1.570 53.663 52.037 0.092 0.000 0.620 101 A CB -0.424 18.669 19.000 0.154 0.000 0.822 101 A HN 0.235 nan 8.150 nan 0.000 0.443 102 K N -0.418 119.993 120.400 0.019 0.000 2.026 102 K HA -0.161 4.159 4.320 0.000 0.000 0.208 102 K C 2.230 178.827 176.600 -0.004 0.000 1.048 102 K CA 1.491 57.775 56.287 -0.004 0.000 0.929 102 K CB -0.204 32.286 32.500 -0.017 0.000 0.713 102 K HN 0.432 nan 8.250 nan 0.000 0.439 103 R N -0.330 120.170 120.500 0.000 0.000 2.152 103 R HA -0.069 4.271 4.340 0.000 0.000 0.232 103 R C 1.863 178.160 176.300 -0.005 0.000 1.117 103 R CA 1.066 57.164 56.100 -0.003 0.000 0.981 103 R CB -0.120 30.180 30.300 -0.001 0.000 0.870 103 R HN 0.199 nan 8.270 nan 0.000 0.451 104 A N 0.086 122.904 122.820 -0.004 0.000 2.278 104 A HA 0.260 4.580 4.320 0.000 0.000 0.212 104 A C 1.188 178.764 177.584 -0.014 0.000 1.213 104 A CA 0.524 52.553 52.037 -0.013 0.000 0.840 104 A CB -0.008 18.980 19.000 -0.020 0.000 0.866 104 A HN 0.397 nan 8.150 nan 0.000 0.489 105 G N -1.108 107.686 108.800 -0.009 0.000 2.176 105 G HA2 -0.173 3.787 3.960 0.000 0.000 0.252 105 G HA3 -0.173 3.787 3.960 0.000 0.000 0.252 105 G C -0.014 174.881 174.900 -0.008 0.000 1.024 105 G CA 0.291 45.386 45.100 -0.009 0.000 0.755 105 G HN 0.849 nan 8.290 nan 0.000 0.507 106 V N 0.277 120.186 119.914 -0.008 0.000 2.417 106 V HA 0.433 4.553 4.120 0.000 0.000 0.291 106 V C 0.489 176.576 176.094 -0.010 0.000 1.024 106 V CA -0.891 61.405 62.300 -0.007 0.000 0.861 106 V CB 1.754 33.570 31.823 -0.012 0.000 0.985 106 V HN 0.410 nan 8.190 nan 0.000 0.436 107 E N 2.542 122.736 120.200 -0.010 0.000 2.331 107 E HA 0.498 4.848 4.350 0.000 0.000 0.272 107 E C -0.183 176.364 176.600 -0.088 0.000 1.036 107 E CA -0.156 56.208 56.400 -0.059 0.000 0.864 107 E CB 1.343 31.053 29.700 0.018 0.000 1.035 107 E HN 0.814 nan 8.360 nan 0.000 0.408 108 S N 2.109 117.665 115.700 -0.239 0.000 2.568 108 S HA 0.615 5.085 4.470 0.000 0.000 0.293 108 S C -1.270 173.056 174.600 -0.456 0.000 1.089 108 S CA -0.829 57.297 58.200 -0.123 0.000 0.945 108 S CB 0.810 64.132 63.200 0.204 0.000 1.077 108 S HN 0.398 nan 8.310 nan 0.000 0.485 109 Y N -0.103 120.219 120.300 0.037 0.000 2.512 109 Y HA 0.647 5.197 4.550 0.000 0.000 0.348 109 Y C -0.557 175.485 175.900 0.237 0.000 0.990 109 Y CA -1.103 57.051 58.100 0.091 0.000 1.033 109 Y CB 2.178 40.668 38.460 0.050 0.000 1.259 109 Y HN 0.615 nan 8.280 nan 0.000 0.461 110 V N 4.745 124.808 119.914 0.249 0.000 2.448 110 V HA 0.429 4.549 4.120 0.000 0.000 0.295 110 V C -0.692 175.382 176.094 -0.034 0.000 1.025 110 V CA -0.718 61.638 62.300 0.094 0.000 0.859 110 V CB 1.502 33.242 31.823 -0.140 0.000 0.988 110 V HN 0.468 nan 8.190 nan 0.000 0.431 111 I N 4.670 125.236 120.570 -0.008 0.000 2.354 111 I HA 0.421 4.591 4.170 0.000 0.000 0.286 111 I C 0.475 176.535 176.117 -0.095 0.000 1.007 111 I CA -0.530 60.752 61.300 -0.031 0.000 1.167 111 I CB 0.760 38.783 38.000 0.039 0.000 1.320 111 I HN 0.591 nan 8.210 nan 0.000 0.458 112 H N 4.366 123.482 119.070 0.077 0.000 2.660 112 H HA 0.686 5.242 4.556 0.000 0.000 0.374 112 H C 0.081 175.434 175.328 0.042 0.000 1.291 112 H CA -0.254 55.827 56.048 0.055 0.000 1.437 112 H CB 1.505 31.296 29.762 0.047 0.000 1.509 112 H HN 0.734 nan 8.280 nan 0.000 0.614 113 A N 1.030 123.956 122.820 0.176 0.000 2.602 113 A HA 0.466 4.786 4.320 0.000 0.000 0.290 113 A C -2.747 174.890 177.584 0.089 0.000 1.114 113 A CA -1.612 50.485 52.037 0.101 0.000 0.683 113 A CB 0.766 19.805 19.000 0.065 0.000 1.281 113 A HN 0.381 nan 8.150 nan 0.000 0.416 114 P HA 0.258 nan 4.420 nan 0.000 0.265 114 P C -0.368 176.969 177.300 0.062 0.000 1.193 114 P CA 0.453 63.584 63.100 0.051 0.000 0.765 114 P CB 0.856 32.578 31.700 0.037 0.000 0.823 115 S N 2.251 117.992 115.700 0.068 0.000 2.536 115 S HA 0.341 4.811 4.470 0.000 0.000 0.298 115 S C 0.907 175.563 174.600 0.093 0.000 1.083 115 S CA -0.688 57.570 58.200 0.097 0.000 0.995 115 S CB 0.574 63.853 63.200 0.132 0.000 1.058 115 S HN 0.308 nan 8.310 nan 0.000 0.488 116 I N 4.098 124.741 120.570 0.121 0.000 2.454 116 I HA -0.012 4.158 4.170 0.000 0.000 0.254 116 I C 1.594 177.735 176.117 0.041 0.000 1.156 116 I CA 1.535 62.882 61.300 0.077 0.000 1.433 116 I CB -0.577 37.493 38.000 0.116 0.000 1.082 116 I HN 0.891 nan 8.210 nan 0.000 0.432 117 Y N 0.833 121.136 120.300 0.005 0.000 2.224 117 Y HA -0.262 4.288 4.550 0.000 0.000 0.289 117 Y C 2.684 178.486 175.900 -0.163 0.000 1.146 117 Y CA 1.882 59.942 58.100 -0.067 0.000 1.182 117 Y CB -0.361 38.133 38.460 0.056 0.000 0.983 117 Y HN 0.413 nan 8.280 nan 0.000 0.524 118 S N -1.161 114.492 115.700 -0.078 0.000 2.492 118 S HA 0.192 4.662 4.470 0.000 0.000 0.218 118 S C 2.044 176.541 174.600 -0.171 0.000 1.016 118 S CA 0.182 58.281 58.200 -0.168 0.000 0.916 118 S CB -0.434 62.740 63.200 -0.043 0.000 0.791 118 S HN 0.354 nan 8.310 nan 0.000 0.513 119 A N 2.334 125.084 122.820 -0.117 0.000 2.125 119 A HA 0.081 4.401 4.320 0.000 0.000 0.219 119 A C 2.302 179.794 177.584 -0.152 0.000 1.156 119 A CA 1.298 53.276 52.037 -0.099 0.000 0.671 119 A CB -1.195 17.775 19.000 -0.051 0.000 0.794 119 A HN 1.090 nan 8.150 nan 0.000 0.459 120 V N -1.929 117.825 119.914 -0.266 0.000 2.828 120 V HA -0.140 3.980 4.120 0.000 0.000 0.260 120 V C 2.127 178.085 176.094 -0.227 0.000 1.101 120 V CA 1.861 63.976 62.300 -0.309 0.000 1.123 120 V CB -1.808 29.626 31.823 -0.649 0.000 0.704 120 V HN 0.393 nan 8.190 nan 0.000 0.493 121 G N 0.248 108.921 108.800 -0.211 0.000 2.462 121 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 121 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 121 G C 1.512 176.317 174.900 -0.157 0.000 1.121 121 G CA 1.006 46.013 45.100 -0.154 0.000 0.758 121 G HN 0.601 nan 8.290 nan 0.000 0.559 122 I N 1.876 122.381 120.570 -0.108 0.000 3.083 122 I HA -0.103 4.067 4.170 0.000 0.000 0.273 122 I C 2.706 178.804 176.117 -0.032 0.000 1.297 122 I CA 1.531 62.804 61.300 -0.045 0.000 1.452 122 I CB 0.042 38.047 38.000 0.008 0.000 1.078 122 I HN 0.308 nan 8.210 nan 0.000 0.484 123 T N -2.909 111.578 114.554 -0.110 0.000 3.113 123 T HA 0.178 4.528 4.350 0.000 0.000 0.256 123 T C 1.561 176.084 174.700 -0.294 0.000 1.131 123 T CA 0.553 62.614 62.100 -0.066 0.000 1.074 123 T CB 0.240 69.066 68.868 -0.070 0.000 0.944 123 T HN 0.508 nan 8.240 nan 0.000 0.516 124 G N 1.126 109.490 108.800 -0.727 0.000 2.199 124 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 124 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 124 G C -0.042 174.576 174.900 -0.470 0.000 0.982 124 G CA 0.084 44.527 45.100 -1.095 0.000 0.632 124 G HN 0.623 nan 8.290 nan 0.000 0.529 125 L N 2.200 123.243 121.223 -0.301 0.000 2.331 125 L HA 0.382 4.722 4.340 0.000 0.000 0.278 125 L C 0.667 177.525 176.870 -0.019 0.000 1.106 125 L CA -1.220 53.466 54.840 -0.257 0.000 0.824 125 L CB 0.511 42.363 42.059 -0.345 0.000 1.142 125 L HN 0.114 nan 8.230 nan 0.000 0.443 126 H N 4.081 123.124 119.070 -0.045 0.000 3.107 126 H HA -0.048 4.508 4.556 0.000 0.000 0.301 126 H C 0.965 176.288 175.328 -0.008 0.000 0.981 126 H CA 0.239 56.219 56.048 -0.114 0.000 1.443 126 H CB 0.808 30.331 29.762 -0.399 0.000 1.479 126 H HN 0.618 nan 8.280 nan 0.000 0.564 127 I N 4.112 124.789 120.570 0.178 0.000 2.454 127 I HA -0.318 3.852 4.170 0.000 0.000 0.254 127 I C 1.792 178.020 176.117 0.185 0.000 1.156 127 I CA 1.050 62.439 61.300 0.149 0.000 1.433 127 I CB -0.037 37.921 38.000 -0.069 0.000 1.082 127 I HN 0.634 nan 8.210 nan 0.000 0.432 128 Y N 0.047 120.431 120.300 0.139 0.000 2.571 128 Y HA 0.029 4.579 4.550 0.000 0.000 0.294 128 Y C 1.861 177.822 175.900 0.103 0.000 1.141 128 Y CA 0.569 58.724 58.100 0.090 0.000 1.308 128 Y CB -0.880 37.593 38.460 0.022 0.000 1.002 128 Y HN -0.026 nan 8.280 nan 0.000 0.551 129 K N 0.035 120.148 120.400 -0.477 0.000 2.444 129 K HA 0.101 4.421 4.320 0.000 0.000 0.193 129 K C -0.709 175.688 176.600 -0.340 0.000 1.024 129 K CA -0.212 55.780 56.287 -0.492 0.000 1.077 129 K CB -0.059 31.967 32.500 -0.790 0.000 0.833 129 K HN 0.122 nan 8.250 nan 0.000 0.517 130 F N 0.664 120.529 119.950 -0.142 0.000 2.443 130 F HA 0.176 4.703 4.527 0.000 0.000 0.353 130 F C 1.445 177.233 175.800 -0.020 0.000 1.101 130 F CA -0.225 57.743 58.000 -0.053 0.000 1.226 130 F CB 0.897 39.854 39.000 -0.071 0.000 1.140 130 F HN -0.036 nan 8.300 nan 0.000 0.557 131 G N 2.243 111.113 108.800 0.117 0.000 2.849 131 G HA2 0.222 4.182 3.960 0.000 0.000 0.174 131 G HA3 0.222 4.182 3.960 0.000 0.000 0.174 131 G C -0.698 174.304 174.900 0.169 0.000 1.370 131 G CA -0.808 44.356 45.100 0.107 0.000 1.040 131 G HN 0.531 nan 8.290 nan 0.000 0.582 132 K N -0.106 120.373 120.400 0.132 0.000 2.485 132 K HA 0.216 4.536 4.320 0.000 0.000 0.277 132 K C -0.133 176.580 176.600 0.188 0.000 0.990 132 K CA 0.109 56.486 56.287 0.150 0.000 0.994 132 K CB 0.143 32.710 32.500 0.111 0.000 0.906 132 K HN 0.310 nan 8.250 nan 0.000 0.488 133 S N 0.824 116.663 115.700 0.232 0.000 2.722 133 S HA 0.809 5.279 4.470 0.000 0.000 0.292 133 S C -0.954 173.801 174.600 0.258 0.000 1.135 133 S CA -0.706 57.655 58.200 0.269 0.000 1.003 133 S CB 1.811 65.257 63.200 0.410 0.000 1.067 133 S HN 0.786 nan 8.310 nan 0.000 0.546 134 A N 0.552 123.538 122.820 0.277 0.000 2.602 134 A HA 0.785 5.105 4.320 0.000 0.000 0.290 134 A C -1.118 176.639 177.584 0.288 0.000 1.114 134 A CA -0.737 51.459 52.037 0.265 0.000 0.683 134 A CB 1.231 20.374 19.000 0.239 0.000 1.281 134 A HN 0.574 nan 8.150 nan 0.000 0.416 135 T N 0.903 115.583 114.554 0.210 0.000 2.812 135 T HA 0.512 4.862 4.350 0.000 0.000 0.282 135 T C -0.740 173.905 174.700 -0.092 0.000 0.990 135 T CA -0.308 61.862 62.100 0.116 0.000 0.960 135 T CB 1.316 70.244 68.868 0.099 0.000 0.948 135 T HN 0.615 nan 8.240 nan 0.000 0.438 136 V N 3.371 123.092 119.914 -0.321 0.000 2.372 136 V HA 0.547 4.667 4.120 0.000 0.000 0.261 136 V C 0.603 176.435 176.094 -0.435 0.000 1.055 136 V CA -0.625 61.206 62.300 -0.783 0.000 0.930 136 V CB 0.138 31.521 31.823 -0.733 0.000 1.031 136 V HN 1.061 nan 8.190 nan 0.000 0.479 137 A N 5.070 127.737 122.820 -0.255 0.000 2.306 137 A HA 0.716 5.036 4.320 0.000 0.000 0.314 137 A C -0.661 176.862 177.584 -0.102 0.000 1.164 137 A CA -0.500 51.477 52.037 -0.101 0.000 0.822 137 A CB 0.301 19.352 19.000 0.086 0.000 1.130 137 A HN 0.660 nan 8.150 nan 0.000 0.496 138 Y N 1.892 122.159 120.300 -0.055 0.000 2.610 138 Y HA 0.235 4.785 4.550 0.000 0.000 0.332 138 Y C -1.721 174.114 175.900 -0.109 0.000 1.201 138 Y CA -0.671 57.373 58.100 -0.093 0.000 1.465 138 Y CB -0.183 38.242 38.460 -0.059 0.000 1.283 138 Y HN 0.491 nan 8.280 nan 0.000 0.563 139 P HA 0.078 nan 4.420 nan 0.000 0.272 139 P C -0.942 176.380 177.300 0.037 0.000 1.230 139 P CA -0.200 62.792 63.100 -0.180 0.000 0.788 139 P CB 0.639 32.030 31.700 -0.515 0.000 0.949 140 E N 0.969 121.254 120.200 0.142 0.000 2.255 140 E HA 0.490 4.840 4.350 0.000 0.000 0.256 140 E C 0.634 177.329 176.600 0.159 0.000 0.887 140 E CA -0.012 56.471 56.400 0.138 0.000 0.782 140 E CB 0.391 30.183 29.700 0.155 0.000 1.214 140 E HN 0.587 nan 8.360 nan 0.000 0.417 141 G N 4.632 113.490 108.800 0.097 0.000 2.629 141 G HA2 -0.463 3.497 3.960 0.000 0.000 0.313 141 G HA3 -0.463 3.497 3.960 0.000 0.000 0.313 141 G C 0.845 175.829 174.900 0.140 0.000 1.217 141 G CA 0.675 45.836 45.100 0.101 0.000 0.994 141 G HN 0.658 nan 8.290 nan 0.000 0.549 142 N N -0.278 118.522 118.700 0.165 0.000 2.412 142 N HA 0.083 4.823 4.740 0.000 0.000 0.184 142 N C 0.524 176.179 175.510 0.243 0.000 1.101 142 N CA 0.072 53.227 53.050 0.175 0.000 0.881 142 N CB 0.249 38.823 38.487 0.146 0.000 0.969 142 N HN 0.481 nan 8.380 nan 0.000 0.459 143 W N 1.289 122.637 121.300 0.081 0.000 2.358 143 W HA 0.236 4.896 4.660 0.000 0.000 0.307 143 W C -1.396 175.201 176.519 0.131 0.000 1.203 143 W CA -0.313 57.089 57.345 0.094 0.000 1.279 143 W CB 0.232 29.726 29.460 0.055 0.000 1.264 143 W HN -0.092 nan 8.180 nan 0.000 0.474 144 F N 9.102 128.762 119.950 -0.484 0.000 2.443 144 F HA 0.373 4.900 4.527 0.000 0.000 0.369 144 F C -1.964 173.544 175.800 -0.487 0.000 1.090 144 F CA -2.870 54.933 58.000 -0.327 0.000 1.129 144 F CB 0.514 39.394 39.000 -0.199 0.000 1.367 144 F HN 0.127 nan 8.300 nan 0.000 0.465 145 P HA 0.156 nan 4.420 nan 0.000 0.265 145 P C 0.302 177.631 177.300 0.048 0.000 1.193 145 P CA 0.396 63.474 63.100 -0.036 0.000 0.765 145 P CB 0.796 32.621 31.700 0.209 0.000 0.823 146 T N -3.508 110.944 114.554 -0.170 0.000 3.131 146 T HA 0.002 4.352 4.350 0.000 0.000 0.283 146 T C 1.512 175.914 174.700 -0.497 0.000 0.906 146 T CA 0.432 62.250 62.100 -0.471 0.000 0.882 146 T CB -0.747 67.927 68.868 -0.323 0.000 1.208 146 T HN 0.285 nan 8.240 nan 0.000 0.561 147 S N 2.190 117.771 115.700 -0.198 0.000 2.402 147 S HA -0.260 4.211 4.470 0.000 0.000 0.233 147 S C 1.939 176.539 174.600 -0.001 0.000 1.030 147 S CA 1.434 59.605 58.200 -0.047 0.000 1.003 147 S CB -1.318 61.919 63.200 0.062 0.000 0.813 147 S HN 0.838 nan 8.310 nan 0.000 0.477 148 Y N -0.048 120.320 120.300 0.113 0.000 2.333 148 Y HA -0.009 4.541 4.550 0.000 0.000 0.290 148 Y C 2.298 178.266 175.900 0.112 0.000 1.144 148 Y CA 0.448 58.608 58.100 0.100 0.000 1.228 148 Y CB -1.227 37.279 38.460 0.076 0.000 0.985 148 Y HN 0.300 nan 8.280 nan 0.000 0.542 149 Y N 2.011 122.151 120.300 -0.266 0.000 2.242 149 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 149 Y C 1.725 177.607 175.900 -0.030 0.000 1.137 149 Y CA 1.859 59.889 58.100 -0.116 0.000 1.181 149 Y CB -0.384 37.929 38.460 -0.245 0.000 0.989 149 Y HN 0.131 nan 8.280 nan 0.000 0.527 150 D N -0.576 119.900 120.400 0.128 0.000 2.178 150 D HA -0.148 4.492 4.640 0.000 0.000 0.202 150 D C 2.357 178.671 176.300 0.023 0.000 0.974 150 D CA 1.316 55.360 54.000 0.073 0.000 0.841 150 D CB -0.238 40.612 40.800 0.082 0.000 0.953 150 D HN 0.339 nan 8.370 nan 0.000 0.478 151 V N 1.446 121.392 119.914 0.053 0.000 2.307 151 V HA -0.205 3.916 4.120 0.000 0.000 0.245 151 V C 2.559 178.670 176.094 0.028 0.000 1.045 151 V CA 1.027 63.365 62.300 0.063 0.000 1.024 151 V CB -0.340 31.552 31.823 0.115 0.000 0.651 151 V HN 0.159 nan 8.190 nan 0.000 0.449 152 I N -0.067 120.507 120.570 0.006 0.000 2.163 152 I HA -0.310 3.860 4.170 0.000 0.000 0.243 152 I C 2.591 178.667 176.117 -0.069 0.000 1.085 152 I CA 2.003 63.289 61.300 -0.023 0.000 1.347 152 I CB -0.490 37.487 38.000 -0.039 0.000 1.044 152 I HN 0.277 nan 8.210 nan 0.000 0.408 153 K N 1.085 121.404 120.400 -0.135 0.000 2.032 153 K HA -0.281 4.039 4.320 0.000 0.000 0.209 153 K C 2.162 178.732 176.600 -0.050 0.000 1.048 153 K CA 2.002 58.218 56.287 -0.117 0.000 0.927 153 K CB -0.143 32.277 32.500 -0.134 0.000 0.712 153 K HN 0.305 nan 8.250 nan 0.000 0.441 154 E N 0.119 120.304 120.200 -0.024 0.000 2.051 154 E HA -0.225 4.125 4.350 0.000 0.000 0.192 154 E C 1.699 178.294 176.600 -0.009 0.000 0.991 154 E CA 1.356 57.754 56.400 -0.005 0.000 0.799 154 E CB 0.028 29.737 29.700 0.014 0.000 0.748 154 E HN 0.331 nan 8.360 nan 0.000 0.449 155 N N 0.584 119.279 118.700 -0.009 0.000 2.106 155 N HA -0.137 4.603 4.740 0.000 0.000 0.188 155 N C 1.777 177.262 175.510 -0.042 0.000 1.029 155 N CA 1.384 54.422 53.050 -0.020 0.000 0.848 155 N CB -0.620 37.859 38.487 -0.014 0.000 1.007 155 N HN 0.252 nan 8.380 nan 0.000 0.423 156 A N 1.541 124.337 122.820 -0.040 0.000 1.917 156 A HA -0.201 4.119 4.320 0.000 0.000 0.219 156 A C 2.064 179.624 177.584 -0.041 0.000 1.182 156 A CA 1.658 53.669 52.037 -0.044 0.000 0.633 156 A CB -0.673 18.303 19.000 -0.041 0.000 0.819 156 A HN 0.392 nan 8.150 nan 0.000 0.448 157 E N -0.739 119.442 120.200 -0.033 0.000 2.160 157 E HA -0.184 4.166 4.350 0.000 0.000 0.195 157 E C 1.933 178.517 176.600 -0.026 0.000 0.991 157 E CA 1.149 57.534 56.400 -0.025 0.000 0.810 157 E CB -0.125 29.565 29.700 -0.017 0.000 0.742 157 E HN 0.591 nan 8.360 nan 0.000 0.466 158 R N -0.723 119.758 120.500 -0.031 0.000 2.317 158 R HA 0.114 4.454 4.340 0.000 0.000 0.208 158 R C 1.038 177.306 176.300 -0.053 0.000 0.914 158 R CA 0.466 56.547 56.100 -0.031 0.000 1.060 158 R CB 0.648 30.934 30.300 -0.023 0.000 1.015 158 R HN 0.184 nan 8.270 nan 0.000 0.498 159 G N 1.414 110.173 108.800 -0.068 0.000 2.147 159 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 159 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 159 G C 0.007 174.795 174.900 -0.186 0.000 1.005 159 G CA -0.033 45.008 45.100 -0.098 0.000 0.713 159 G HN 0.158 nan 8.290 nan 0.000 0.515 160 L N 0.565 121.676 121.223 -0.187 0.000 2.352 160 L HA 0.585 4.925 4.340 0.000 0.000 0.269 160 L C 0.746 177.429 176.870 -0.313 0.000 1.034 160 L CA -1.488 53.167 54.840 -0.309 0.000 0.806 160 L CB 0.881 42.839 42.059 -0.168 0.000 1.244 160 L HN 0.097 nan 8.230 nan 0.000 0.447 161 H N 0.228 119.063 119.070 -0.391 0.000 2.551 161 H HA 0.302 4.858 4.556 0.000 0.000 0.358 161 H C -0.585 174.510 175.328 -0.389 0.000 1.151 161 H CA -0.368 55.333 56.048 -0.578 0.000 1.374 161 H CB 1.090 30.068 29.762 -1.306 0.000 1.473 161 H HN 0.421 nan 8.280 nan 0.000 0.574 162 T N 3.354 117.854 114.554 -0.090 0.000 2.786 162 T HA 0.224 4.574 4.350 0.000 0.000 0.283 162 T C 0.001 174.776 174.700 0.125 0.000 0.992 162 T CA -0.695 61.437 62.100 0.053 0.000 0.954 162 T CB 0.939 69.838 68.868 0.051 0.000 0.934 162 T HN 0.224 nan 8.240 nan 0.000 0.440 163 L N 5.210 126.569 121.223 0.227 0.000 2.290 163 L HA 0.568 4.908 4.340 0.000 0.000 0.284 163 L C -1.160 175.672 176.870 -0.064 0.000 1.078 163 L CA -0.258 54.631 54.840 0.081 0.000 0.815 163 L CB 0.201 42.226 42.059 -0.057 0.000 1.162 163 L HN 0.595 nan 8.230 nan 0.000 0.435 164 L N 6.511 127.665 121.223 -0.115 0.000 2.318 164 L HA 0.414 4.754 4.340 0.000 0.000 0.277 164 L C -0.617 176.178 176.870 -0.126 0.000 1.008 164 L CA -0.438 54.354 54.840 -0.080 0.000 0.846 164 L CB 0.644 42.671 42.059 -0.054 0.000 1.220 164 L HN 0.467 nan 8.230 nan 0.000 0.423 165 F N 3.228 123.183 119.950 0.008 0.000 2.506 165 F HA 0.264 4.791 4.527 0.000 0.000 0.351 165 F C 0.538 176.303 175.800 -0.058 0.000 1.136 165 F CA 0.028 58.026 58.000 -0.003 0.000 1.298 165 F CB 0.500 39.506 39.000 0.010 0.000 1.145 165 F HN 0.217 nan 8.300 nan 0.000 0.593 166 L N 1.806 123.105 121.223 0.127 0.000 2.331 166 L HA 0.340 4.680 4.340 0.000 0.000 0.275 166 L C -0.070 176.787 176.870 -0.023 0.000 1.022 166 L CA -1.151 53.679 54.840 -0.016 0.000 0.812 166 L CB 1.262 43.306 42.059 -0.026 0.000 1.257 166 L HN 0.487 nan 8.230 nan 0.000 0.435 167 D N 1.829 122.123 120.400 -0.176 0.000 2.378 167 D HA 0.352 4.992 4.640 0.000 0.000 0.238 167 D C -0.720 175.593 176.300 0.022 0.000 1.180 167 D CA 0.365 54.282 54.000 -0.139 0.000 0.895 167 D CB 1.222 41.801 40.800 -0.369 0.000 1.192 167 D HN 0.401 nan 8.370 nan 0.000 0.438 168 I N 0.706 121.366 120.570 0.149 0.000 2.680 168 I HA 0.238 4.408 4.170 0.000 0.000 0.291 168 I C -1.480 174.735 176.117 0.163 0.000 1.244 168 I CA -0.668 60.758 61.300 0.210 0.000 1.042 168 I CB 1.351 39.514 38.000 0.272 0.000 1.277 168 I HN 0.079 nan 8.210 nan 0.000 0.423 169 K N 6.778 127.207 120.400 0.047 0.000 2.679 169 K HA 0.394 4.714 4.320 0.000 0.000 0.188 169 K C 0.542 177.084 176.600 -0.098 0.000 1.055 169 K CA -0.160 56.120 56.287 -0.012 0.000 1.006 169 K CB 1.669 34.123 32.500 -0.078 0.000 1.317 169 K HN 0.770 nan 8.250 nan 0.000 0.584 170 A N 1.726 124.565 122.820 0.033 0.000 1.927 170 A HA -0.223 4.097 4.320 0.000 0.000 0.220 170 A C 1.884 179.499 177.584 0.052 0.000 1.185 170 A CA 1.657 53.755 52.037 0.101 0.000 0.639 170 A CB -0.168 19.011 19.000 0.298 0.000 0.820 170 A HN 0.655 nan 8.150 nan 0.000 0.451 171 E N -0.619 119.600 120.200 0.033 0.000 2.204 171 E HA -0.131 4.219 4.350 0.000 0.000 0.194 171 E C 1.366 177.952 176.600 -0.023 0.000 0.989 171 E CA 1.106 57.517 56.400 0.017 0.000 0.824 171 E CB -0.040 29.660 29.700 -0.000 0.000 0.756 171 E HN 0.623 nan 8.360 nan 0.000 0.477 172 K N -0.081 120.273 120.400 -0.076 0.000 2.358 172 K HA 0.197 4.517 4.320 0.000 0.000 0.197 172 K C 0.000 176.512 176.600 -0.147 0.000 1.025 172 K CA -0.145 56.079 56.287 -0.106 0.000 1.104 172 K CB 0.553 32.970 32.500 -0.140 0.000 0.855 172 K HN -0.070 nan 8.250 nan 0.000 0.531 173 R N 0.873 121.264 120.500 -0.180 0.000 3.525 173 R HA -0.150 4.190 4.340 0.000 0.000 0.276 173 R C -0.776 175.202 176.300 -0.537 0.000 1.116 173 R CA 0.576 56.521 56.100 -0.258 0.000 0.745 173 R CB -1.570 28.715 30.300 -0.026 0.000 1.185 173 R HN 0.240 nan 8.270 nan 0.000 0.454 174 M N 0.775 119.977 119.600 -0.663 0.000 2.129 174 M HA 0.320 4.800 4.480 0.000 0.000 0.348 174 M C -0.940 174.997 176.300 -0.606 0.000 1.116 174 M CA -0.248 54.761 55.300 -0.485 0.000 1.022 174 M CB 1.256 33.654 32.600 -0.337 0.000 1.599 174 M HN -0.049 nan 8.290 nan 0.000 0.449 175 Y N 2.675 123.064 120.300 0.150 0.000 2.349 175 Y HA 0.397 4.947 4.550 0.000 0.000 0.324 175 Y C 0.002 175.953 175.900 0.085 0.000 1.005 175 Y CA -0.894 57.272 58.100 0.111 0.000 1.240 175 Y CB 1.332 39.813 38.460 0.035 0.000 1.117 175 Y HN 0.666 nan 8.280 nan 0.000 0.463 176 M N 4.405 124.100 119.600 0.159 0.000 2.284 176 M HA 0.111 4.591 4.480 0.000 0.000 0.351 176 M C 0.200 176.485 176.300 -0.025 0.000 1.443 176 M CA 0.453 55.747 55.300 -0.010 0.000 1.031 176 M CB 0.401 32.789 32.600 -0.352 0.000 1.893 176 M HN 0.856 nan 8.290 nan 0.000 0.456 177 T N 2.376 116.932 114.554 0.004 0.000 2.902 177 T HA 0.567 4.917 4.350 0.000 0.000 0.280 177 T C 1.036 175.847 174.700 0.186 0.000 0.992 177 T CA -0.442 61.678 62.100 0.032 0.000 1.015 177 T CB 1.449 70.390 68.868 0.121 0.000 1.044 177 T HN 0.741 nan 8.240 nan 0.000 0.520 178 A N 1.647 124.712 122.820 0.408 0.000 1.972 178 A HA -0.095 4.225 4.320 0.000 0.000 0.219 178 A C 2.082 179.799 177.584 0.223 0.000 1.169 178 A CA 1.692 53.851 52.037 0.203 0.000 0.635 178 A CB -1.260 17.743 19.000 0.005 0.000 0.810 178 A HN 0.912 nan 8.150 nan 0.000 0.446 179 N N 0.195 119.091 118.700 0.326 0.000 2.084 179 N HA -0.140 4.600 4.740 0.000 0.000 0.190 179 N C 1.630 177.246 175.510 0.176 0.000 1.030 179 N CA 1.700 54.913 53.050 0.272 0.000 0.849 179 N CB -0.312 38.325 38.487 0.251 0.000 1.012 179 N HN 0.649 nan 8.380 nan 0.000 0.423 180 E N 0.314 120.597 120.200 0.138 0.000 2.110 180 E HA -0.108 4.243 4.350 0.000 0.000 0.193 180 E C 1.986 178.609 176.600 0.038 0.000 0.988 180 E CA 0.982 57.437 56.400 0.091 0.000 0.804 180 E CB -0.122 29.628 29.700 0.085 0.000 0.745 180 E HN 0.436 nan 8.360 nan 0.000 0.458 181 A N 0.990 123.810 122.820 0.001 0.000 1.902 181 A HA -0.181 4.139 4.320 0.000 0.000 0.217 181 A C 2.147 179.697 177.584 -0.057 0.000 1.181 181 A CA 1.286 53.271 52.037 -0.086 0.000 0.623 181 A CB -0.401 18.534 19.000 -0.109 0.000 0.818 181 A HN 0.137 nan 8.150 nan 0.000 0.443 182 M N -0.741 118.894 119.600 0.059 0.000 2.159 182 M HA -0.138 4.342 4.480 0.000 0.000 0.263 182 M C 2.027 178.434 176.300 0.177 0.000 1.063 182 M CA 1.276 56.675 55.300 0.165 0.000 1.110 182 M CB -0.406 32.392 32.600 0.329 0.000 1.374 182 M HN 0.375 nan 8.290 nan 0.000 0.411 183 E N 0.638 120.930 120.200 0.153 0.000 2.051 183 E HA -0.147 4.203 4.350 0.000 0.000 0.192 183 E C 2.096 178.791 176.600 0.157 0.000 0.991 183 E CA 1.246 57.741 56.400 0.158 0.000 0.799 183 E CB -0.459 29.323 29.700 0.137 0.000 0.748 183 E HN 0.536 nan 8.360 nan 0.000 0.449 184 L N 0.482 121.784 121.223 0.133 0.000 2.046 184 L HA -0.181 4.159 4.340 0.000 0.000 0.208 184 L C 2.656 179.664 176.870 0.230 0.000 1.077 184 L CA 0.794 55.762 54.840 0.215 0.000 0.747 184 L CB -0.405 41.737 42.059 0.138 0.000 0.896 184 L HN 0.094 nan 8.230 nan 0.000 0.432 185 L N -0.692 120.575 121.223 0.073 0.000 2.046 185 L HA -0.241 4.099 4.340 0.000 0.000 0.208 185 L C 2.466 179.418 176.870 0.136 0.000 1.077 185 L CA 1.168 55.988 54.840 -0.033 0.000 0.747 185 L CB -0.349 41.187 42.059 -0.873 0.000 0.896 185 L HN 0.257 nan 8.230 nan 0.000 0.432 186 L N -0.602 120.759 121.223 0.230 0.000 2.131 186 L HA -0.222 4.118 4.340 0.000 0.000 0.210 186 L C 2.563 179.526 176.870 0.154 0.000 1.092 186 L CA 1.259 56.274 54.840 0.292 0.000 0.759 186 L CB -0.397 41.826 42.059 0.273 0.000 0.903 186 L HN 0.235 nan 8.230 nan 0.000 0.435 187 K N -0.525 119.946 120.400 0.120 0.000 2.097 187 K HA -0.100 4.220 4.320 0.000 0.000 0.205 187 K C 2.007 178.540 176.600 -0.112 0.000 1.050 187 K CA 1.000 57.303 56.287 0.026 0.000 0.938 187 K CB -0.058 32.498 32.500 0.094 0.000 0.718 187 K HN 0.121 nan 8.250 nan 0.000 0.442 188 V N 1.344 121.197 119.914 -0.101 0.000 2.453 188 V HA -0.189 3.931 4.120 0.000 0.000 0.247 188 V C 2.235 178.077 176.094 -0.421 0.000 1.048 188 V CA 1.758 63.856 62.300 -0.336 0.000 1.049 188 V CB -0.344 31.263 31.823 -0.360 0.000 0.672 188 V HN 0.315 nan 8.190 nan 0.000 0.457 189 E N 1.109 121.235 120.200 -0.122 0.000 2.110 189 E HA -0.263 4.087 4.350 0.000 0.000 0.193 189 E C 1.783 178.362 176.600 -0.035 0.000 0.988 189 E CA 1.802 58.227 56.400 0.042 0.000 0.804 189 E CB -0.442 29.438 29.700 0.301 0.000 0.745 189 E HN 0.657 nan 8.360 nan 0.000 0.458 190 D N -0.968 119.404 120.400 -0.045 0.000 2.117 190 D HA -0.164 4.476 4.640 0.000 0.000 0.197 190 D C 1.929 178.164 176.300 -0.109 0.000 0.987 190 D CA 1.638 55.605 54.000 -0.054 0.000 0.829 190 D CB -0.011 40.759 40.800 -0.049 0.000 0.961 190 D HN 0.260 nan 8.370 nan 0.000 0.460 191 M N -0.263 119.223 119.600 -0.189 0.000 2.073 191 M HA -0.069 4.411 4.480 0.000 0.000 0.259 191 M C 2.219 178.403 176.300 -0.193 0.000 1.079 191 M CA 1.350 56.522 55.300 -0.214 0.000 1.131 191 M CB -0.164 32.253 32.600 -0.306 0.000 1.316 191 M HN -0.081 nan 8.290 nan 0.000 0.415 192 K N 0.448 120.686 120.400 -0.270 0.000 2.217 192 K HA -0.013 4.307 4.320 0.000 0.000 0.202 192 K C 0.094 176.652 176.600 -0.070 0.000 1.051 192 K CA 0.422 56.586 56.287 -0.205 0.000 0.952 192 K CB -0.075 32.212 32.500 -0.355 0.000 0.736 192 K HN 0.247 nan 8.250 nan 0.000 0.453 193 K N 0.061 120.438 120.400 -0.039 0.000 3.490 193 K HA -0.192 4.128 4.320 0.000 0.000 0.273 193 K C 0.560 177.213 176.600 0.088 0.000 0.916 193 K CA 0.132 56.440 56.287 0.035 0.000 0.718 193 K CB -1.647 30.855 32.500 0.004 0.000 1.477 193 K HN 0.527 nan 8.250 nan 0.000 0.452 194 G N -0.167 108.750 108.800 0.195 0.000 3.126 194 G HA2 0.342 4.302 3.960 0.000 0.000 0.224 194 G HA3 0.342 4.302 3.960 0.000 0.000 0.224 194 G C 0.986 175.963 174.900 0.128 0.000 1.142 194 G CA 0.321 45.529 45.100 0.179 0.000 0.759 194 G HN 0.801 nan 8.290 nan 0.000 0.550 195 G N -0.304 108.578 108.800 0.136 0.000 2.198 195 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 195 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 195 G C 0.964 175.897 174.900 0.055 0.000 1.025 195 G CA 0.536 45.684 45.100 0.080 0.000 0.769 195 G HN 0.500 nan 8.290 nan 0.000 0.507 196 V N -1.591 118.367 119.914 0.073 0.000 2.500 196 V HA 0.415 4.535 4.120 0.000 0.000 0.243 196 V C 0.831 176.967 176.094 0.069 0.000 1.039 196 V CA 1.728 63.989 62.300 -0.064 0.000 1.053 196 V CB 0.051 31.568 31.823 -0.509 0.000 0.695 196 V HN 0.454 nan 8.190 nan 0.000 0.463 197 F N 1.201 121.169 119.950 0.030 0.000 2.612 197 F HA 0.570 5.097 4.527 0.000 0.000 0.332 197 F C 0.003 175.870 175.800 0.112 0.000 1.167 197 F CA -0.329 57.719 58.000 0.080 0.000 0.970 197 F CB 1.454 40.538 39.000 0.139 0.000 1.234 197 F HN 0.090 nan 8.300 nan 0.000 0.453 198 T N 0.218 114.667 114.554 -0.174 0.000 2.742 198 T HA 0.312 4.662 4.350 0.000 0.000 0.282 198 T C 0.409 175.006 174.700 -0.171 0.000 1.025 198 T CA -0.630 61.428 62.100 -0.069 0.000 1.020 198 T CB 1.419 70.269 68.868 -0.030 0.000 1.317 198 T HN 0.247 nan 8.240 nan 0.000 0.538 199 D N 0.372 120.735 120.400 -0.062 0.000 2.263 199 D HA -0.020 4.621 4.640 0.000 0.000 0.208 199 D C 1.069 177.325 176.300 -0.074 0.000 0.971 199 D CA 0.990 54.962 54.000 -0.046 0.000 0.867 199 D CB -0.064 40.729 40.800 -0.012 0.000 0.929 199 D HN 0.528 nan 8.370 nan 0.000 0.492 200 D N -0.357 119.974 120.400 -0.115 0.000 2.339 200 D HA 0.001 4.641 4.640 0.000 0.000 0.217 200 D C 0.196 176.459 176.300 -0.061 0.000 1.050 200 D CA 0.248 54.153 54.000 -0.157 0.000 0.856 200 D CB 0.221 40.907 40.800 -0.190 0.000 0.922 200 D HN 0.043 nan 8.370 nan 0.000 0.518 201 T N 1.787 116.262 114.554 -0.132 0.000 2.916 201 T HA 0.134 4.484 4.350 0.000 0.000 0.303 201 T C 0.228 174.906 174.700 -0.037 0.000 1.025 201 T CA -0.416 61.589 62.100 -0.159 0.000 1.142 201 T CB 1.160 69.742 68.868 -0.477 0.000 0.947 201 T HN -0.046 nan 8.240 nan 0.000 0.544 202 L N 6.223 127.454 121.223 0.013 0.000 2.305 202 L HA 0.618 4.958 4.340 0.000 0.000 0.281 202 L C -0.289 176.531 176.870 -0.082 0.000 1.085 202 L CA -0.173 54.642 54.840 -0.041 0.000 0.813 202 L CB 0.450 42.472 42.059 -0.062 0.000 1.157 202 L HN 0.519 nan 8.230 nan 0.000 0.436 203 V N 3.039 122.900 119.914 -0.088 0.000 3.141 203 V HA 0.844 4.964 4.120 0.000 0.000 0.312 203 V C -0.901 175.136 176.094 -0.094 0.000 1.157 203 V CA -0.790 61.479 62.300 -0.052 0.000 1.041 203 V CB 1.955 33.797 31.823 0.032 0.000 1.071 203 V HN 0.520 nan 8.190 nan 0.000 0.441 204 V N 1.316 121.170 119.914 -0.101 0.000 2.709 204 V HA 0.677 4.797 4.120 0.000 0.000 0.308 204 V C -0.538 175.447 176.094 -0.182 0.000 1.062 204 V CA -0.487 61.731 62.300 -0.137 0.000 0.901 204 V CB 1.859 33.605 31.823 -0.128 0.000 1.003 204 V HN 0.832 nan 8.190 nan 0.000 0.425 205 V N 5.297 125.042 119.914 -0.282 0.000 2.555 205 V HA 0.587 4.707 4.120 0.000 0.000 0.302 205 V C -0.808 175.089 176.094 -0.328 0.000 1.038 205 V CA -0.634 61.409 62.300 -0.428 0.000 0.887 205 V CB 1.854 33.090 31.823 -0.978 0.000 0.991 205 V HN 0.656 nan 8.190 nan 0.000 0.434 206 L N 4.801 125.868 121.223 -0.260 0.000 2.372 206 L HA 0.921 5.261 4.340 0.000 0.000 0.274 206 L C -0.165 176.606 176.870 -0.165 0.000 0.988 206 L CA -0.356 54.382 54.840 -0.170 0.000 0.833 206 L CB 1.264 43.257 42.059 -0.110 0.000 1.236 206 L HN 0.757 nan 8.230 nan 0.000 0.410 207 A N 4.498 127.225 122.820 -0.156 0.000 2.343 207 A HA 0.786 5.106 4.320 0.000 0.000 0.316 207 A C 0.118 177.713 177.584 0.018 0.000 1.104 207 A CA -0.592 51.394 52.037 -0.085 0.000 0.768 207 A CB 0.663 19.510 19.000 -0.255 0.000 1.213 207 A HN 0.797 nan 8.150 nan 0.000 0.456 208 R N -0.292 120.253 120.500 0.074 0.000 3.336 208 R HA -0.184 4.156 4.340 0.000 0.000 0.260 208 R C 0.516 176.833 176.300 0.027 0.000 1.032 208 R CA 0.489 56.621 56.100 0.053 0.000 0.693 208 R CB -2.286 28.047 30.300 0.055 0.000 1.134 208 R HN 1.413 nan 8.270 nan 0.000 0.433 209 A N 0.096 122.927 122.820 0.019 0.000 2.507 209 A HA 0.439 4.759 4.320 0.000 0.000 0.235 209 A C 1.750 179.344 177.584 0.016 0.000 1.070 209 A CA 1.026 53.068 52.037 0.008 0.000 0.768 209 A CB 0.127 19.125 19.000 -0.003 0.000 1.011 209 A HN 1.070 nan 8.150 nan 0.000 0.502 210 G N 0.205 109.013 108.800 0.013 0.000 2.317 210 G HA2 -0.202 3.758 3.960 0.000 0.000 0.227 210 G HA3 -0.202 3.758 3.960 0.000 0.000 0.227 210 G C 0.846 175.756 174.900 0.015 0.000 1.042 210 G CA 0.909 46.019 45.100 0.016 0.000 0.623 210 G HN 2.217 nan 8.290 nan 0.000 0.509 211 S N 0.535 116.244 115.700 0.015 0.000 2.608 211 S HA 0.627 5.097 4.470 0.000 0.000 0.261 211 S C 1.575 176.182 174.600 0.013 0.000 1.314 211 S CA 0.050 58.258 58.200 0.014 0.000 0.992 211 S CB 1.249 64.459 63.200 0.016 0.000 0.935 211 S HN 0.522 nan 8.310 nan 0.000 0.564 212 L N 0.457 121.687 121.223 0.011 0.000 2.217 212 L HA 0.046 4.386 4.340 0.000 0.000 0.211 212 L C 0.253 177.129 176.870 0.010 0.000 1.107 212 L CA 0.859 55.705 54.840 0.010 0.000 0.783 212 L CB -0.663 41.401 42.059 0.008 0.000 0.919 212 L HN 0.670 nan 8.230 nan 0.000 0.442 213 N N -0.129 118.578 118.700 0.011 0.000 2.886 213 N HA 0.194 4.935 4.740 0.000 0.000 0.285 213 N C -2.472 173.046 175.510 0.014 0.000 1.706 213 N CA -0.974 52.082 53.050 0.011 0.000 0.904 213 N CB 0.622 39.114 38.487 0.010 0.000 1.224 213 N HN 0.052 nan 8.380 nan 0.000 0.488 214 P HA 0.132 nan 4.420 nan 0.000 0.274 214 P C -0.461 176.844 177.300 0.008 0.000 1.237 214 P CA -0.166 62.941 63.100 0.011 0.000 0.793 214 P CB 0.934 32.637 31.700 0.006 0.000 0.977 215 T N 2.355 116.912 114.554 0.004 0.000 2.743 215 T HA 0.458 4.808 4.350 0.000 0.000 0.293 215 T C 0.279 174.963 174.700 -0.027 0.000 0.945 215 T CA -0.113 61.994 62.100 0.011 0.000 1.030 215 T CB -0.278 68.620 68.868 0.050 0.000 0.912 215 T HN 0.215 nan 8.240 nan 0.000 0.483 216 I N 4.549 125.111 120.570 -0.013 0.000 2.411 216 I HA 0.463 4.633 4.170 0.000 0.000 0.284 216 I C 0.062 176.165 176.117 -0.023 0.000 1.012 216 I CA -0.815 60.466 61.300 -0.032 0.000 1.119 216 I CB 0.919 38.923 38.000 0.007 0.000 1.261 216 I HN 0.234 nan 8.210 nan 0.000 0.448 217 R N 4.524 124.988 120.500 -0.061 0.000 2.686 217 R HA 0.874 5.214 4.340 0.000 0.000 0.283 217 R C -1.166 175.093 176.300 -0.069 0.000 0.978 217 R CA -0.952 55.138 56.100 -0.017 0.000 0.897 217 R CB 2.615 32.995 30.300 0.133 0.000 1.192 217 R HN 0.677 nan 8.270 nan 0.000 0.457 218 A N 0.579 123.366 122.820 -0.056 0.000 2.414 218 A HA 0.916 5.236 4.320 0.000 0.000 0.306 218 A C -0.472 177.033 177.584 -0.130 0.000 1.054 218 A CA -0.191 51.785 52.037 -0.100 0.000 0.724 218 A CB 2.240 21.177 19.000 -0.105 0.000 1.267 218 A HN 0.814 nan 8.150 nan 0.000 0.418 219 G N -0.345 108.341 108.800 -0.191 0.000 2.317 219 G HA2 0.470 4.430 3.960 0.000 0.000 0.293 219 G HA3 0.470 4.430 3.960 0.000 0.000 0.293 219 G C -1.748 172.966 174.900 -0.310 0.000 1.287 219 G CA -0.752 44.157 45.100 -0.318 0.000 0.850 219 G HN 0.657 nan 8.290 nan 0.000 0.515 220 Y N -0.091 120.198 120.300 -0.017 0.000 2.304 220 Y HA 0.369 4.919 4.550 0.000 0.000 0.327 220 Y C 2.024 177.908 175.900 -0.027 0.000 1.209 220 Y CA -0.216 57.857 58.100 -0.044 0.000 1.299 220 Y CB 1.170 39.604 38.460 -0.043 0.000 1.249 220 Y HN 0.220 nan 8.280 nan 0.000 0.519 221 V N 2.557 122.523 119.914 0.086 0.000 2.324 221 V HA -0.373 3.747 4.120 0.000 0.000 0.250 221 V C 2.172 178.327 176.094 0.102 0.000 1.060 221 V CA 2.506 64.838 62.300 0.054 0.000 1.042 221 V CB -0.635 31.131 31.823 -0.095 0.000 0.650 221 V HN 0.912 nan 8.190 nan 0.000 0.450 222 K N -0.075 120.378 120.400 0.088 0.000 2.152 222 K HA -0.242 4.078 4.320 0.000 0.000 0.206 222 K C 1.437 178.092 176.600 0.091 0.000 1.048 222 K CA 2.139 58.473 56.287 0.078 0.000 0.933 222 K CB -0.375 32.152 32.500 0.045 0.000 0.721 222 K HN 0.415 nan 8.250 nan 0.000 0.447 223 D N 0.849 121.320 120.400 0.119 0.000 2.262 223 D HA 0.043 4.684 4.640 0.000 0.000 0.212 223 D C 2.062 178.420 176.300 0.097 0.000 0.964 223 D CA 0.627 54.687 54.000 0.100 0.000 0.875 223 D CB 0.142 41.011 40.800 0.114 0.000 0.996 223 D HN 0.161 nan 8.370 nan 0.000 0.497 224 L N 0.626 121.935 121.223 0.142 0.000 2.270 224 L HA 0.099 4.439 4.340 0.000 0.000 0.210 224 L C 2.356 179.374 176.870 0.247 0.000 1.104 224 L CA 0.234 55.217 54.840 0.239 0.000 0.804 224 L CB -0.091 42.143 42.059 0.291 0.000 0.937 224 L HN -0.023 nan 8.230 nan 0.000 0.450 225 I N 0.001 120.686 120.570 0.190 0.000 2.530 225 I HA -0.269 3.901 4.170 0.000 0.000 0.257 225 I C 2.112 178.314 176.117 0.141 0.000 1.179 225 I CA 1.562 62.980 61.300 0.197 0.000 1.440 225 I CB -0.014 38.087 38.000 0.169 0.000 1.087 225 I HN 0.136 nan 8.210 nan 0.000 0.440 226 R N 0.010 120.549 120.500 0.065 0.000 2.565 226 R HA 0.211 4.551 4.340 0.000 0.000 0.347 226 R C 0.113 176.356 176.300 -0.094 0.000 1.010 226 R CA -0.171 55.935 56.100 0.010 0.000 1.126 226 R CB 0.335 30.646 30.300 0.019 0.000 1.331 226 R HN 0.358 nan 8.270 nan 0.000 0.552 227 E N 1.246 121.319 120.200 -0.212 0.000 2.343 227 E HA -0.016 4.334 4.350 0.000 0.000 0.269 227 E C -0.901 175.253 176.600 -0.745 0.000 1.047 227 E CA -0.353 55.770 56.400 -0.462 0.000 0.874 227 E CB 0.893 30.256 29.700 -0.563 0.000 1.033 227 E HN -0.102 nan 8.360 nan 0.000 0.409 228 D N 3.441 123.523 120.400 -0.530 0.000 2.316 228 D HA 0.065 4.705 4.640 0.000 0.000 0.245 228 D C -0.484 175.553 176.300 -0.439 0.000 1.171 228 D CA -0.204 53.577 54.000 -0.365 0.000 0.856 228 D CB 0.238 40.948 40.800 -0.150 0.000 1.090 228 D HN 0.346 nan 8.370 nan 0.000 0.476 229 F N 2.152 122.125 119.950 0.039 0.000 2.664 229 F HA 0.357 4.884 4.527 0.000 0.000 0.303 229 F C 1.663 177.463 175.800 -0.000 0.000 1.092 229 F CA 0.324 58.292 58.000 -0.054 0.000 1.305 229 F CB -0.022 38.827 39.000 -0.253 0.000 1.054 229 F HN 0.576 nan 8.300 nan 0.000 0.565 230 G N 0.211 109.129 108.800 0.196 0.000 2.728 230 G HA2 -0.193 3.767 3.960 0.000 0.000 0.294 230 G HA3 -0.193 3.767 3.960 0.000 0.000 0.294 230 G C -0.896 174.185 174.900 0.301 0.000 1.342 230 G CA -1.096 44.116 45.100 0.187 0.000 0.866 230 G HN 0.014 nan 8.290 nan 0.000 0.534 231 D N 2.096 122.613 120.400 0.195 0.000 2.378 231 D HA 0.406 5.046 4.640 0.000 0.000 0.238 231 D C -1.216 175.192 176.300 0.180 0.000 1.180 231 D CA 0.035 54.122 54.000 0.145 0.000 0.895 231 D CB 0.586 41.424 40.800 0.064 0.000 1.192 231 D HN 0.362 nan 8.370 nan 0.000 0.438 232 P HA 0.179 nan 4.420 nan 0.000 0.275 232 P C -2.558 174.727 177.300 -0.024 0.000 1.266 232 P CA -1.001 62.013 63.100 -0.144 0.000 0.793 232 P CB -0.314 31.271 31.700 -0.191 0.000 1.074 233 P HA 0.229 nan 4.420 nan 0.000 0.277 233 P C -0.747 176.703 177.300 0.252 0.000 1.240 233 P CA 0.223 63.352 63.100 0.049 0.000 0.798 233 P CB 0.785 32.509 31.700 0.040 0.000 0.979 234 H N 0.313 119.402 119.070 0.033 0.000 2.865 234 H HA 0.645 5.201 4.556 0.000 0.000 0.372 234 H C -0.080 175.235 175.328 -0.022 0.000 1.173 234 H CA -1.120 54.927 56.048 -0.003 0.000 1.147 234 H CB 2.257 32.020 29.762 0.001 0.000 1.805 234 H HN 0.374 nan 8.280 nan 0.000 0.553 235 I N -0.105 120.496 120.570 0.052 0.000 2.828 235 I HA 0.506 4.676 4.170 0.000 0.000 0.302 235 I C -1.709 174.360 176.117 -0.079 0.000 1.101 235 I CA -1.224 60.058 61.300 -0.031 0.000 1.031 235 I CB 2.269 40.208 38.000 -0.100 0.000 1.231 235 I HN 0.237 nan 8.210 nan 0.000 0.427 236 L N 5.301 126.477 121.223 -0.079 0.000 2.346 236 L HA 0.729 5.069 4.340 0.000 0.000 0.274 236 L C -1.254 175.586 176.870 -0.050 0.000 1.007 236 L CA -0.384 54.412 54.840 -0.073 0.000 0.818 236 L CB 1.724 43.759 42.059 -0.040 0.000 1.284 236 L HN 0.629 nan 8.230 nan 0.000 0.424 237 I N 4.699 125.248 120.570 -0.035 0.000 2.545 237 I HA 0.453 4.623 4.170 0.000 0.000 0.292 237 I C -1.054 175.059 176.117 -0.007 0.000 1.040 237 I CA -0.917 60.378 61.300 -0.008 0.000 1.068 237 I CB 2.276 40.274 38.000 -0.004 0.000 1.251 237 I HN 0.209 nan 8.210 nan 0.000 0.424 238 V N 7.339 127.258 119.914 0.009 0.000 2.293 238 V HA 0.322 4.442 4.120 0.000 0.000 0.275 238 V C -2.276 173.787 176.094 -0.051 0.000 1.021 238 V CA -1.730 60.585 62.300 0.025 0.000 0.815 238 V CB 1.069 32.963 31.823 0.117 0.000 1.025 238 V HN 0.527 nan 8.190 nan 0.000 0.448 239 P HA 0.284 nan 4.420 nan 0.000 0.272 239 P C 0.503 177.837 177.300 0.057 0.000 1.230 239 P CA 0.299 63.334 63.100 -0.109 0.000 0.788 239 P CB 0.981 32.532 31.700 -0.249 0.000 0.949 240 G N 0.971 109.907 108.800 0.227 0.000 2.882 240 G HA2 0.285 4.245 3.960 0.000 0.000 0.164 240 G HA3 0.285 4.245 3.960 0.000 0.000 0.164 240 G C -0.524 174.384 174.900 0.014 0.000 1.429 240 G CA -0.359 44.750 45.100 0.014 0.000 1.059 240 G HN 0.342 nan 8.290 nan 0.000 0.581 241 K N 0.011 120.385 120.400 -0.043 0.000 2.412 241 K HA 0.306 4.626 4.320 0.000 0.000 0.281 241 K C -0.103 176.500 176.600 0.004 0.000 1.027 241 K CA 0.137 56.403 56.287 -0.035 0.000 0.989 241 K CB 0.180 32.640 32.500 -0.067 0.000 0.935 241 K HN 0.184 nan 8.250 nan 0.000 0.475 242 L N 4.113 125.339 121.223 0.005 0.000 2.334 242 L HA 0.293 4.633 4.340 0.000 0.000 0.277 242 L C 0.193 177.065 176.870 0.003 0.000 1.075 242 L CA -0.866 53.992 54.840 0.030 0.000 0.804 242 L CB 1.005 43.060 42.059 -0.007 0.000 1.174 242 L HN 0.677 nan 8.230 nan 0.000 0.438 243 H N 1.241 120.283 119.070 -0.048 0.000 2.547 243 H HA 0.176 4.732 4.556 0.000 0.000 0.362 243 H C 1.037 176.356 175.328 -0.014 0.000 1.181 243 H CA -0.314 55.730 56.048 -0.006 0.000 1.376 243 H CB 1.162 30.947 29.762 0.039 0.000 1.488 243 H HN 0.414 nan 8.280 nan 0.000 0.583 244 I N 1.575 122.218 120.570 0.123 0.000 2.163 244 I HA -0.243 3.927 4.170 0.000 0.000 0.243 244 I C 2.460 178.625 176.117 0.080 0.000 1.085 244 I CA 1.269 62.615 61.300 0.077 0.000 1.347 244 I CB -0.879 37.163 38.000 0.071 0.000 1.044 244 I HN 0.444 nan 8.210 nan 0.000 0.408 245 V N 0.742 120.726 119.914 0.117 0.000 2.626 245 V HA -0.209 3.911 4.120 0.000 0.000 0.252 245 V C 2.357 178.479 176.094 0.047 0.000 1.067 245 V CA 1.568 63.928 62.300 0.100 0.000 1.081 245 V CB -0.257 31.654 31.823 0.147 0.000 0.686 245 V HN 0.423 nan 8.190 nan 0.000 0.468 246 E N 0.249 120.422 120.200 -0.045 0.000 2.047 246 E HA -0.137 4.213 4.350 0.000 0.000 0.191 246 E C 2.325 178.908 176.600 -0.029 0.000 0.987 246 E CA 1.266 57.585 56.400 -0.135 0.000 0.799 246 E CB -0.364 29.189 29.700 -0.245 0.000 0.752 246 E HN 0.671 nan 8.360 nan 0.000 0.449 247 A N 1.541 124.353 122.820 -0.013 0.000 1.902 247 A HA -0.256 4.064 4.320 0.000 0.000 0.217 247 A C 1.931 179.527 177.584 0.020 0.000 1.181 247 A CA 1.568 53.600 52.037 -0.007 0.000 0.623 247 A CB -0.475 18.521 19.000 -0.006 0.000 0.818 247 A HN 0.174 nan 8.150 nan 0.000 0.443 248 E N -1.776 118.449 120.200 0.042 0.000 2.085 248 E HA -0.234 4.116 4.350 0.000 0.000 0.194 248 E C 1.882 178.522 176.600 0.066 0.000 0.994 248 E CA 1.596 58.024 56.400 0.047 0.000 0.801 248 E CB -0.309 29.426 29.700 0.058 0.000 0.743 248 E HN 0.798 nan 8.360 nan 0.000 0.453 249 Y N 1.288 121.567 120.300 -0.035 0.000 2.163 249 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 249 Y C 1.967 177.835 175.900 -0.053 0.000 1.136 249 Y CA 1.248 59.326 58.100 -0.037 0.000 1.147 249 Y CB -0.122 38.315 38.460 -0.039 0.000 0.987 249 Y HN -0.056 nan 8.280 nan 0.000 0.509 250 L N -1.201 120.131 121.223 0.180 0.000 2.042 250 L HA -0.261 4.079 4.340 0.000 0.000 0.210 250 L C 2.290 179.140 176.870 -0.033 0.000 1.076 250 L CA 1.334 56.212 54.840 0.064 0.000 0.749 250 L CB -0.858 41.197 42.059 -0.005 0.000 0.893 250 L HN 0.143 nan 8.230 nan 0.000 0.432 251 V N -0.662 119.229 119.914 -0.038 0.000 2.283 251 V HA -0.192 3.929 4.120 0.000 0.000 0.243 251 V C 2.502 178.547 176.094 -0.081 0.000 1.039 251 V CA 1.558 63.824 62.300 -0.057 0.000 1.016 251 V CB -0.395 31.405 31.823 -0.038 0.000 0.650 251 V HN 0.397 nan 8.190 nan 0.000 0.449 252 E N -0.234 119.903 120.200 -0.105 0.000 2.107 252 E HA -0.079 4.271 4.350 0.000 0.000 0.191 252 E C 2.057 178.532 176.600 -0.209 0.000 0.982 252 E CA 1.115 57.431 56.400 -0.139 0.000 0.809 252 E CB -0.002 29.616 29.700 -0.137 0.000 0.756 252 E HN 0.456 nan 8.360 nan 0.000 0.459 253 I N -0.557 119.811 120.570 -0.337 0.000 3.172 253 I HA 0.094 4.264 4.170 0.000 0.000 0.278 253 I C 1.790 177.780 176.117 -0.211 0.000 1.174 253 I CA 0.463 61.526 61.300 -0.395 0.000 1.445 253 I CB -0.713 36.727 38.000 -0.934 0.000 1.175 253 I HN -0.138 nan 8.210 nan 0.000 0.447 254 A N 0.281 123.016 122.820 -0.142 0.000 2.387 254 A HA 0.487 4.807 4.320 0.000 0.000 0.234 254 A C 1.658 179.211 177.584 -0.051 0.000 1.253 254 A CA 0.519 52.521 52.037 -0.059 0.000 0.894 254 A CB -0.523 18.469 19.000 -0.013 0.000 0.963 254 A HN 0.501 nan 8.150 nan 0.000 0.508 255 G N -0.801 107.960 108.800 -0.066 0.000 2.225 255 G HA2 0.042 4.002 3.960 0.000 0.000 0.267 255 G HA3 0.042 4.002 3.960 0.000 0.000 0.267 255 G C 0.484 175.351 174.900 -0.056 0.000 1.024 255 G CA 0.520 45.590 45.100 -0.051 0.000 0.784 255 G HN 1.568 nan 8.290 nan 0.000 0.507 256 A N -0.044 122.731 122.820 -0.074 0.000 2.386 256 A HA 0.677 4.997 4.320 0.000 0.000 0.248 256 A C -1.346 176.178 177.584 -0.099 0.000 1.082 256 A CA -0.839 51.131 52.037 -0.111 0.000 0.789 256 A CB 0.323 19.247 19.000 -0.127 0.000 1.025 256 A HN 0.215 nan 8.150 nan 0.000 0.490 257 P HA 0.116 nan 4.420 nan 0.000 0.267 257 P C 0.433 177.711 177.300 -0.036 0.000 1.205 257 P CA -0.038 63.026 63.100 -0.060 0.000 0.765 257 P CB 0.429 32.107 31.700 -0.038 0.000 0.828 258 R N 2.157 122.650 120.500 -0.011 0.000 2.211 258 R HA -0.209 4.131 4.340 0.000 0.000 0.240 258 R C 1.280 177.587 176.300 0.011 0.000 1.144 258 R CA 1.316 57.413 56.100 -0.005 0.000 0.992 258 R CB -0.304 29.996 30.300 0.000 0.000 0.869 258 R HN 0.521 nan 8.270 nan 0.000 0.462 259 E N 0.804 121.025 120.200 0.036 0.000 2.209 259 E HA -0.184 4.166 4.350 0.000 0.000 0.196 259 E C 1.814 178.449 176.600 0.057 0.000 0.993 259 E CA 1.091 57.528 56.400 0.063 0.000 0.819 259 E CB -0.343 29.432 29.700 0.125 0.000 0.745 259 E HN 0.596 nan 8.360 nan 0.000 0.477 260 I N -2.351 118.236 120.570 0.028 0.000 3.001 260 I HA -0.065 4.105 4.170 0.000 0.000 0.268 260 I C 1.609 177.726 176.117 0.001 0.000 1.267 260 I CA 0.607 61.913 61.300 0.010 0.000 1.472 260 I CB -0.131 37.836 38.000 -0.054 0.000 1.089 260 I HN -0.011 nan 8.210 nan 0.000 0.468 261 L N 0.963 122.187 121.223 0.002 0.000 2.127 261 L HA -0.065 4.275 4.340 0.000 0.000 0.211 261 L C 1.014 177.888 176.870 0.008 0.000 1.089 261 L CA 0.881 55.724 54.840 0.004 0.000 0.757 261 L CB -0.476 41.586 42.059 0.005 0.000 0.899 261 L HN 0.278 nan 8.230 nan 0.000 0.434 262 R N 0.862 121.369 120.500 0.012 0.000 2.242 262 R HA 0.287 4.627 4.340 0.000 0.000 0.334 262 R C -0.596 175.709 176.300 0.007 0.000 1.071 262 R CA -0.198 55.907 56.100 0.010 0.000 0.922 262 R CB 0.438 30.745 30.300 0.012 0.000 1.023 262 R HN -0.139 nan 8.270 nan 0.000 0.458 263 V N 3.559 123.472 119.914 -0.001 0.000 2.472 263 V HA 0.214 4.335 4.120 0.000 0.000 0.290 263 V C 0.638 176.724 176.094 -0.013 0.000 1.037 263 V CA -0.859 61.436 62.300 -0.009 0.000 0.908 263 V CB 1.676 33.487 31.823 -0.019 0.000 0.985 263 V HN 0.574 nan 8.190 nan 0.000 0.454 264 N N 3.714 122.405 118.700 -0.015 0.000 2.868 264 N HA 0.201 4.941 4.740 0.000 0.000 0.252 264 N C 0.134 175.629 175.510 -0.026 0.000 1.130 264 N CA -0.085 52.955 53.050 -0.017 0.000 1.026 264 N CB 1.348 39.827 38.487 -0.014 0.000 1.335 264 N HN 0.670 nan 8.380 nan 0.000 0.516 265 V N 0.000 119.896 119.914 -0.030 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 265 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556