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 2vv5_1_B DATA FIRST_RESID 25 DATA SEQUENCE LSYAVNIVAA LAIIIVGLII ARMISNAVNR LMISRKIDAT VADFLSALVR DATA SEQUENCE YGIIAFTLIA ALGRVGVQTA SVIAVLGAAG LVVGLALQGS LSNLAAGVLL DATA SEQUENCE VMFRPFRAGE YVDLGGVAGT VLSVQIFSTT MRTADGKIIV IPNGKIIAGN DATA SEQUENCE IINFSREPVR RNEFIIGVAY DSDIDQVKQI LTNIIQSEDR ILKDREMTVR DATA SEQUENCE LNELGASSIN FVVRVWSNSG DLQNVYWDVL ERIKREFDAA GISFPYPQMD DATA SEQUENCE VNFKRVK 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.836 176.870 -0.057 0.000 1.165 25 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 25 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 26 S N -0.622 115.095 115.700 0.029 0.000 2.561 26 S HA -0.105 4.365 4.470 0.000 0.000 0.225 26 S C 1.390 176.045 174.600 0.092 0.000 0.977 26 S CA 0.751 58.977 58.200 0.044 0.000 0.926 26 S CB -0.350 62.883 63.200 0.056 0.000 0.769 26 S HN 0.675 nan 8.310 nan 0.000 0.533 27 Y N -0.029 120.272 120.300 0.003 0.000 2.461 27 Y HA 0.722 5.272 4.550 0.000 0.000 0.277 27 Y C 1.419 177.321 175.900 0.003 0.000 1.182 27 Y CA -0.347 57.755 58.100 0.003 0.000 1.276 27 Y CB -0.344 38.118 38.460 0.003 0.000 1.087 27 Y HN 0.263 nan 8.280 nan 0.000 0.519 28 A N 0.073 122.746 122.820 -0.245 0.000 2.379 28 A HA 0.317 4.637 4.320 0.000 0.000 0.236 28 A C 1.413 178.951 177.584 -0.077 0.000 1.272 28 A CA 0.404 52.320 52.037 -0.202 0.000 0.886 28 A CB -0.661 18.203 19.000 -0.226 0.000 0.962 28 A HN 0.372 nan 8.150 nan 0.000 0.504 29 V N -0.028 119.870 119.914 -0.027 0.000 2.878 29 V HA -0.136 3.984 4.120 0.000 0.000 0.250 29 V C 2.025 178.125 176.094 0.010 0.000 1.075 29 V CA 1.772 64.070 62.300 -0.003 0.000 1.096 29 V CB -0.731 31.100 31.823 0.013 0.000 0.724 29 V HN 0.568 nan 8.190 nan 0.000 0.467 30 N N 0.485 119.202 118.700 0.028 0.000 2.289 30 N HA -0.077 4.664 4.740 0.000 0.000 0.184 30 N C 1.659 177.183 175.510 0.023 0.000 1.016 30 N CA 1.191 54.264 53.050 0.038 0.000 0.872 30 N CB -0.255 38.276 38.487 0.072 0.000 0.973 30 N HN 0.432 nan 8.380 nan 0.000 0.433 31 I N -0.387 120.187 120.570 0.006 0.000 2.179 31 I HA -0.237 3.933 4.170 0.000 0.000 0.242 31 I C 1.749 177.867 176.117 0.001 0.000 1.088 31 I CA 0.861 62.160 61.300 -0.001 0.000 1.357 31 I CB -0.266 37.721 38.000 -0.021 0.000 1.051 31 I HN 0.005 nan 8.210 nan 0.000 0.409 32 V N 1.051 120.964 119.914 -0.002 0.000 2.343 32 V HA -0.274 3.846 4.120 0.000 0.000 0.247 32 V C 2.703 178.801 176.094 0.007 0.000 1.051 32 V CA 1.946 64.246 62.300 0.001 0.000 1.036 32 V CB -0.994 30.828 31.823 -0.002 0.000 0.654 32 V HN 0.493 nan 8.190 nan 0.000 0.451 33 A N -0.017 122.810 122.820 0.011 0.000 1.933 33 A HA -0.077 4.243 4.320 0.000 0.000 0.218 33 A C 2.433 180.027 177.584 0.018 0.000 1.175 33 A CA 1.911 53.958 52.037 0.015 0.000 0.628 33 A CB -0.700 18.312 19.000 0.019 0.000 0.814 33 A HN 0.559 nan 8.150 nan 0.000 0.444 34 A N -0.003 122.828 122.820 0.019 0.000 1.883 34 A HA -0.087 4.233 4.320 0.000 0.000 0.217 34 A C 2.169 179.764 177.584 0.019 0.000 1.186 34 A CA 1.549 53.598 52.037 0.021 0.000 0.624 34 A CB -0.602 18.411 19.000 0.021 0.000 0.822 34 A HN 0.469 nan 8.150 nan 0.000 0.444 35 L N -0.936 120.296 121.223 0.015 0.000 2.017 35 L HA -0.225 4.116 4.340 0.000 0.000 0.208 35 L C 3.183 180.062 176.870 0.015 0.000 1.073 35 L CA 1.296 56.144 54.840 0.014 0.000 0.745 35 L CB -0.947 41.117 42.059 0.009 0.000 0.894 35 L HN 0.480 nan 8.230 nan 0.000 0.432 36 A N 0.671 123.500 122.820 0.014 0.000 1.903 36 A HA -0.260 4.060 4.320 0.000 0.000 0.219 36 A C 2.169 179.764 177.584 0.018 0.000 1.191 36 A CA 2.052 54.098 52.037 0.014 0.000 0.638 36 A CB -0.829 18.179 19.000 0.012 0.000 0.823 36 A HN 0.380 nan 8.150 nan 0.000 0.451 37 I N -0.563 120.020 120.570 0.021 0.000 2.286 37 I HA -0.260 3.910 4.170 0.000 0.000 0.248 37 I C 2.303 178.439 176.117 0.030 0.000 1.115 37 I CA 1.287 62.603 61.300 0.026 0.000 1.392 37 I CB -0.273 37.745 38.000 0.029 0.000 1.065 37 I HN 0.334 nan 8.210 nan 0.000 0.418 38 I N 0.395 120.982 120.570 0.029 0.000 2.202 38 I HA -0.285 3.885 4.170 0.000 0.000 0.242 38 I C 2.418 178.553 176.117 0.029 0.000 1.091 38 I CA 1.548 62.867 61.300 0.031 0.000 1.368 38 I CB -0.218 37.797 38.000 0.026 0.000 1.058 38 I HN 0.130 nan 8.210 nan 0.000 0.410 39 I N -0.034 120.551 120.570 0.024 0.000 2.142 39 I HA -0.247 3.923 4.170 0.000 0.000 0.240 39 I C 2.542 178.673 176.117 0.022 0.000 1.078 39 I CA 1.234 62.547 61.300 0.021 0.000 1.343 39 I CB -0.440 37.570 38.000 0.017 0.000 1.046 39 I HN 0.022 nan 8.210 nan 0.000 0.405 40 V N 1.279 121.205 119.914 0.021 0.000 2.332 40 V HA -0.230 3.890 4.120 0.000 0.000 0.248 40 V C 2.594 178.704 176.094 0.027 0.000 1.055 40 V CA 2.210 64.523 62.300 0.021 0.000 1.038 40 V CB -1.481 30.353 31.823 0.018 0.000 0.651 40 V HN 0.592 nan 8.190 nan 0.000 0.450 41 G N -0.605 108.215 108.800 0.034 0.000 2.404 41 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 41 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 41 G C 1.637 176.564 174.900 0.046 0.000 1.174 41 G CA 0.800 45.928 45.100 0.047 0.000 0.780 41 G HN 0.438 nan 8.290 nan 0.000 0.537 42 L N 0.055 121.303 121.223 0.041 0.000 2.042 42 L HA -0.045 4.295 4.340 0.000 0.000 0.210 42 L C 2.876 179.764 176.870 0.030 0.000 1.076 42 L CA 0.886 55.751 54.840 0.040 0.000 0.749 42 L CB -0.213 41.869 42.059 0.038 0.000 0.893 42 L HN 0.234 nan 8.230 nan 0.000 0.432 43 I N -0.775 119.810 120.570 0.025 0.000 2.202 43 I HA -0.320 3.850 4.170 0.000 0.000 0.242 43 I C 2.429 178.555 176.117 0.016 0.000 1.091 43 I CA 1.323 62.634 61.300 0.017 0.000 1.368 43 I CB -0.136 37.873 38.000 0.015 0.000 1.058 43 I HN 0.187 nan 8.210 nan 0.000 0.410 44 I N 0.705 121.287 120.570 0.020 0.000 2.264 44 I HA -0.318 3.852 4.170 0.000 0.000 0.248 44 I C 2.650 178.780 176.117 0.022 0.000 1.111 44 I CA 1.442 62.754 61.300 0.020 0.000 1.382 44 I CB -0.050 37.965 38.000 0.025 0.000 1.060 44 I HN 0.198 nan 8.210 nan 0.000 0.418 45 A N 0.322 123.159 122.820 0.028 0.000 1.855 45 A HA -0.204 4.117 4.320 0.000 0.000 0.215 45 A C 2.362 179.945 177.584 -0.003 0.000 1.191 45 A CA 1.364 53.415 52.037 0.023 0.000 0.613 45 A CB -0.597 18.425 19.000 0.036 0.000 0.829 45 A HN 0.322 nan 8.150 nan 0.000 0.442 46 R N -0.820 119.678 120.500 -0.002 0.000 2.127 46 R HA -0.174 4.166 4.340 0.000 0.000 0.238 46 R C 2.239 178.529 176.300 -0.017 0.000 1.134 46 R CA 1.932 58.023 56.100 -0.015 0.000 0.975 46 R CB -0.374 29.924 30.300 -0.004 0.000 0.865 46 R HN 0.843 nan 8.270 nan 0.000 0.447 47 M N -1.889 117.707 119.600 -0.008 0.000 2.486 47 M HA 0.117 4.597 4.480 0.000 0.000 0.264 47 M C 1.573 177.868 176.300 -0.010 0.000 1.125 47 M CA 1.300 56.595 55.300 -0.008 0.000 1.144 47 M CB 0.138 32.737 32.600 -0.002 0.000 1.353 47 M HN -0.078 nan 8.290 nan 0.000 0.466 48 I N 1.322 121.887 120.570 -0.007 0.000 2.202 48 I HA -0.200 3.970 4.170 0.000 0.000 0.242 48 I C 2.779 178.884 176.117 -0.020 0.000 1.091 48 I CA 1.590 62.885 61.300 -0.008 0.000 1.368 48 I CB -0.500 37.501 38.000 0.001 0.000 1.058 48 I HN 0.582 nan 8.210 nan 0.000 0.410 49 S N 1.113 116.793 115.700 -0.033 0.000 2.356 49 S HA -0.213 4.257 4.470 0.000 0.000 0.223 49 S C 1.838 176.410 174.600 -0.048 0.000 1.032 49 S CA 1.559 59.727 58.200 -0.054 0.000 1.005 49 S CB -0.724 62.422 63.200 -0.090 0.000 0.867 49 S HN 0.348 nan 8.310 nan 0.000 0.449 50 N N 2.815 121.491 118.700 -0.039 0.000 2.061 50 N HA -0.000 4.740 4.740 0.000 0.000 0.193 50 N C 1.741 177.237 175.510 -0.024 0.000 1.030 50 N CA 1.759 54.791 53.050 -0.030 0.000 0.856 50 N CB -0.881 37.593 38.487 -0.022 0.000 1.023 50 N HN 0.664 nan 8.380 nan 0.000 0.424 51 A N -0.515 122.292 122.820 -0.020 0.000 2.206 51 A HA 0.089 4.410 4.320 0.000 0.000 0.211 51 A C 2.136 179.710 177.584 -0.017 0.000 1.158 51 A CA 0.500 52.528 52.037 -0.016 0.000 0.761 51 A CB -0.056 18.937 19.000 -0.012 0.000 0.801 51 A HN 0.114 nan 8.150 nan 0.000 0.473 52 V N 0.981 120.881 119.914 -0.023 0.000 2.374 52 V HA -0.163 3.958 4.120 0.000 0.000 0.241 52 V C 2.098 178.177 176.094 -0.024 0.000 1.034 52 V CA 1.866 64.152 62.300 -0.024 0.000 1.037 52 V CB -0.795 31.010 31.823 -0.031 0.000 0.682 52 V HN 0.912 nan 8.190 nan 0.000 0.463 53 N N -0.194 118.490 118.700 -0.028 0.000 2.521 53 N HA -0.102 4.638 4.740 0.000 0.000 0.188 53 N C 1.785 177.285 175.510 -0.017 0.000 1.146 53 N CA 0.363 53.400 53.050 -0.022 0.000 0.893 53 N CB -0.086 38.387 38.487 -0.024 0.000 0.975 53 N HN 0.109 nan 8.380 nan 0.000 0.451 54 R N 0.481 120.971 120.500 -0.017 0.000 2.066 54 R HA -0.031 4.309 4.340 0.000 0.000 0.232 54 R C 1.823 178.115 176.300 -0.013 0.000 1.131 54 R CA 0.901 56.992 56.100 -0.014 0.000 0.955 54 R CB -0.777 29.516 30.300 -0.013 0.000 0.851 54 R HN 0.427 nan 8.270 nan 0.000 0.432 55 L N 0.676 121.891 121.223 -0.013 0.000 2.017 55 L HA -0.104 4.236 4.340 0.000 0.000 0.208 55 L C 2.266 179.129 176.870 -0.012 0.000 1.073 55 L CA 1.743 56.576 54.840 -0.012 0.000 0.745 55 L CB -0.508 41.544 42.059 -0.012 0.000 0.894 55 L HN 0.126 nan 8.230 nan 0.000 0.432 56 M N -0.868 118.725 119.600 -0.013 0.000 2.067 56 M HA -0.222 4.258 4.480 0.000 0.000 0.260 56 M C 2.273 178.566 176.300 -0.011 0.000 1.069 56 M CA 2.110 57.404 55.300 -0.011 0.000 1.117 56 M CB -0.346 32.247 32.600 -0.011 0.000 1.334 56 M HN 0.274 nan 8.290 nan 0.000 0.407 57 I N -0.138 120.425 120.570 -0.011 0.000 2.361 57 I HA -0.289 3.882 4.170 0.000 0.000 0.251 57 I C 2.375 178.485 176.117 -0.012 0.000 1.133 57 I CA 1.522 62.816 61.300 -0.011 0.000 1.413 57 I CB -0.285 37.709 38.000 -0.011 0.000 1.073 57 I HN 0.363 nan 8.210 nan 0.000 0.424 58 S N 0.256 115.950 115.700 -0.011 0.000 2.453 58 S HA -0.023 4.447 4.470 0.000 0.000 0.231 58 S C 2.005 176.598 174.600 -0.011 0.000 1.005 58 S CA 0.276 58.469 58.200 -0.011 0.000 0.949 58 S CB -0.192 63.002 63.200 -0.010 0.000 0.774 58 S HN 0.346 nan 8.310 nan 0.000 0.510 59 R N 1.308 121.801 120.500 -0.012 0.000 2.051 59 R HA 0.245 4.586 4.340 0.000 0.000 0.225 59 R C 1.436 177.727 176.300 -0.015 0.000 1.155 59 R CA 1.262 57.355 56.100 -0.012 0.000 0.945 59 R CB -0.287 30.006 30.300 -0.011 0.000 0.840 59 R HN 0.451 nan 8.270 nan 0.000 0.432 60 K N -2.727 117.664 120.400 -0.016 0.000 1.218 60 K HA -0.071 4.249 4.320 0.000 0.000 0.075 60 K C 1.408 177.995 176.600 -0.022 0.000 2.419 60 K CA 0.688 56.962 56.287 -0.021 0.000 1.018 60 K CB -0.881 31.605 32.500 -0.024 0.000 2.696 60 K HN 0.051 nan 8.250 nan 0.000 0.337 61 I N 1.224 121.784 120.570 -0.017 0.000 3.940 61 I HA -0.354 3.816 4.170 0.000 0.000 0.148 61 I C 0.261 176.366 176.117 -0.020 0.000 0.729 61 I CA 2.317 63.608 61.300 -0.014 0.000 0.920 61 I CB -0.431 37.567 38.000 -0.003 0.000 0.732 61 I HN 0.414 nan 8.210 nan 0.000 0.270 62 D N -1.816 118.576 120.400 -0.014 0.000 2.282 62 D HA 0.222 4.862 4.640 0.000 0.000 0.143 62 D C 0.601 176.898 176.300 -0.004 0.000 0.884 62 D CA 0.299 54.288 54.000 -0.017 0.000 1.095 62 D CB 0.483 41.272 40.800 -0.019 0.000 4.471 62 D HN 0.611 nan 8.370 nan 0.000 0.548 63 A N 2.973 125.786 122.820 -0.011 0.000 1.929 63 A HA -0.268 4.052 4.320 0.000 0.000 0.221 63 A C 1.856 179.445 177.584 0.008 0.000 1.211 63 A CA 2.992 55.026 52.037 -0.006 0.000 0.657 63 A CB -0.637 18.355 19.000 -0.014 0.000 0.827 63 A HN 0.670 nan 8.150 nan 0.000 0.462 64 T N -0.632 113.926 114.554 0.008 0.000 2.770 64 T HA -0.047 4.303 4.350 0.000 0.000 0.263 64 T C 1.868 176.621 174.700 0.088 0.000 1.039 64 T CA 1.361 63.475 62.100 0.024 0.000 1.142 64 T CB -0.599 68.261 68.868 -0.014 0.000 0.868 64 T HN 0.201 nan 8.240 nan 0.000 0.435 65 V N 2.157 122.122 119.914 0.086 0.000 2.392 65 V HA -0.187 3.933 4.120 0.000 0.000 0.249 65 V C 2.932 179.098 176.094 0.120 0.000 1.059 65 V CA 1.609 63.998 62.300 0.147 0.000 1.051 65 V CB -1.463 30.417 31.823 0.095 0.000 0.658 65 V HN 0.539 nan 8.190 nan 0.000 0.455 66 A N 0.344 123.201 122.820 0.062 0.000 1.835 66 A HA -0.264 4.056 4.320 0.000 0.000 0.215 66 A C 2.057 179.662 177.584 0.035 0.000 1.199 66 A CA 2.101 54.156 52.037 0.030 0.000 0.615 66 A CB -0.847 18.160 19.000 0.011 0.000 0.838 66 A HN 0.494 nan 8.150 nan 0.000 0.444 67 D N -1.216 119.215 120.400 0.052 0.000 2.133 67 D HA -0.147 4.493 4.640 0.000 0.000 0.195 67 D C 1.594 177.955 176.300 0.101 0.000 0.997 67 D CA 1.374 55.405 54.000 0.051 0.000 0.840 67 D CB -0.397 40.433 40.800 0.051 0.000 0.947 67 D HN 0.415 nan 8.370 nan 0.000 0.452 68 F N 1.260 121.200 119.950 -0.018 0.000 2.022 68 F HA -0.065 4.462 4.527 0.000 0.000 0.293 68 F C 2.245 178.039 175.800 -0.011 0.000 1.142 68 F CA 1.020 59.017 58.000 -0.004 0.000 1.177 68 F CB -0.835 38.172 39.000 0.012 0.000 0.982 68 F HN -0.130 nan 8.300 nan 0.000 0.473 69 L N -0.256 120.827 121.223 -0.233 0.000 2.051 69 L HA -0.324 4.016 4.340 0.000 0.000 0.214 69 L C 2.806 179.545 176.870 -0.218 0.000 1.076 69 L CA 1.848 56.502 54.840 -0.310 0.000 0.758 69 L CB -0.995 40.986 42.059 -0.130 0.000 0.890 69 L HN 0.373 nan 8.230 nan 0.000 0.433 70 S N -0.284 115.339 115.700 -0.128 0.000 2.348 70 S HA -0.201 4.269 4.470 0.000 0.000 0.221 70 S C 2.018 176.516 174.600 -0.170 0.000 1.033 70 S CA 1.317 59.448 58.200 -0.115 0.000 1.010 70 S CB -0.163 62.993 63.200 -0.075 0.000 0.891 70 S HN 0.457 nan 8.310 nan 0.000 0.442 71 A N 0.534 123.243 122.820 -0.185 0.000 2.172 71 A HA 0.180 4.500 4.320 0.000 0.000 0.216 71 A C 2.085 179.470 177.584 -0.331 0.000 1.154 71 A CA 0.853 52.705 52.037 -0.308 0.000 0.701 71 A CB -0.553 18.328 19.000 -0.198 0.000 0.789 71 A HN 0.595 nan 8.150 nan 0.000 0.465 72 L N -1.217 119.860 121.223 -0.243 0.000 2.095 72 L HA -0.083 4.257 4.340 0.000 0.000 0.204 72 L C 2.458 179.252 176.870 -0.128 0.000 1.080 72 L CA 0.624 55.361 54.840 -0.172 0.000 0.759 72 L CB -0.325 41.575 42.059 -0.266 0.000 0.914 72 L HN 0.227 nan 8.230 nan 0.000 0.439 73 V N -0.199 119.634 119.914 -0.135 0.000 2.255 73 V HA -0.327 3.793 4.120 0.000 0.000 0.247 73 V C 2.637 178.682 176.094 -0.081 0.000 1.051 73 V CA 1.856 64.108 62.300 -0.080 0.000 1.018 73 V CB -0.673 31.111 31.823 -0.065 0.000 0.641 73 V HN 0.436 nan 8.190 nan 0.000 0.445 74 R N -0.677 119.730 120.500 -0.155 0.000 2.122 74 R HA -0.233 4.107 4.340 0.000 0.000 0.236 74 R C 2.354 178.592 176.300 -0.104 0.000 1.129 74 R CA 2.626 58.612 56.100 -0.189 0.000 0.925 74 R CB -0.570 29.503 30.300 -0.379 0.000 0.850 74 R HN 0.625 nan 8.270 nan 0.000 0.431 75 Y N -0.939 119.333 120.300 -0.046 0.000 2.421 75 Y HA -0.066 4.484 4.550 0.000 0.000 0.292 75 Y C 2.353 178.185 175.900 -0.114 0.000 1.136 75 Y CA 0.086 58.150 58.100 -0.060 0.000 1.255 75 Y CB -0.099 38.333 38.460 -0.048 0.000 0.991 75 Y HN 0.373 nan 8.280 nan 0.000 0.552 76 G N 0.420 109.214 108.800 -0.010 0.000 2.394 76 G HA2 -0.189 3.771 3.960 0.000 0.000 0.214 76 G HA3 -0.189 3.771 3.960 0.000 0.000 0.214 76 G C 1.544 176.287 174.900 -0.262 0.000 1.176 76 G CA 0.705 45.689 45.100 -0.194 0.000 0.786 76 G HN 0.344 nan 8.290 nan 0.000 0.533 77 I N 1.523 122.078 120.570 -0.026 0.000 2.315 77 I HA -0.102 4.068 4.170 0.000 0.000 0.248 77 I C 2.629 178.809 176.117 0.105 0.000 1.117 77 I CA 0.991 62.375 61.300 0.141 0.000 1.404 77 I CB -0.115 37.964 38.000 0.131 0.000 1.071 77 I HN 0.343 nan 8.210 nan 0.000 0.419 78 I N -1.275 119.328 120.570 0.056 0.000 3.111 78 I HA 0.008 4.178 4.170 0.000 0.000 0.272 78 I C 2.402 178.534 176.117 0.025 0.000 1.268 78 I CA 0.976 62.315 61.300 0.065 0.000 1.467 78 I CB -0.286 37.768 38.000 0.090 0.000 1.087 78 I HN 0.005 nan 8.210 nan 0.000 0.467 79 A N 1.605 124.387 122.820 -0.062 0.000 1.897 79 A HA -0.014 4.306 4.320 0.000 0.000 0.215 79 A C 2.019 179.552 177.584 -0.085 0.000 1.181 79 A CA 1.213 53.171 52.037 -0.132 0.000 0.620 79 A CB -1.078 17.763 19.000 -0.265 0.000 0.821 79 A HN 0.523 nan 8.150 nan 0.000 0.443 80 F N 0.431 120.395 119.950 0.024 0.000 2.146 80 F HA -0.159 4.368 4.527 0.000 0.000 0.298 80 F C 2.796 178.606 175.800 0.016 0.000 1.096 80 F CA 1.421 59.431 58.000 0.017 0.000 1.275 80 F CB -0.596 38.412 39.000 0.013 0.000 1.008 80 F HN 0.129 nan 8.300 nan 0.000 0.480 81 T N 0.861 115.540 114.554 0.208 0.000 2.720 81 T HA -0.184 4.166 4.350 0.000 0.000 0.268 81 T C 2.061 176.813 174.700 0.087 0.000 1.037 81 T CA 1.160 63.334 62.100 0.123 0.000 1.144 81 T CB -0.509 68.415 68.868 0.093 0.000 0.864 81 T HN 0.177 nan 8.240 nan 0.000 0.444 82 L N 0.051 121.316 121.223 0.069 0.000 2.131 82 L HA -0.023 4.317 4.340 0.000 0.000 0.210 82 L C 2.361 179.262 176.870 0.050 0.000 1.092 82 L CA 1.020 55.887 54.840 0.045 0.000 0.759 82 L CB -0.445 41.628 42.059 0.024 0.000 0.903 82 L HN 0.293 nan 8.230 nan 0.000 0.435 83 I N -0.479 120.134 120.570 0.072 0.000 2.202 83 I HA -0.262 3.908 4.170 0.000 0.000 0.242 83 I C 2.670 178.827 176.117 0.067 0.000 1.091 83 I CA 1.288 62.632 61.300 0.074 0.000 1.368 83 I CB -0.341 37.727 38.000 0.114 0.000 1.058 83 I HN 0.182 nan 8.210 nan 0.000 0.410 84 A N 0.295 123.161 122.820 0.076 0.000 1.970 84 A HA 0.056 4.376 4.320 0.000 0.000 0.216 84 A C 2.448 180.058 177.584 0.043 0.000 1.170 84 A CA 1.339 53.409 52.037 0.054 0.000 0.645 84 A CB -0.565 18.466 19.000 0.051 0.000 0.816 84 A HN 0.403 nan 8.150 nan 0.000 0.447 85 A N -0.093 122.754 122.820 0.046 0.000 1.872 85 A HA 0.071 4.391 4.320 0.000 0.000 0.214 85 A C 2.114 179.718 177.584 0.033 0.000 1.187 85 A CA 1.280 53.339 52.037 0.037 0.000 0.614 85 A CB -0.572 18.450 19.000 0.037 0.000 0.826 85 A HN 0.421 nan 8.150 nan 0.000 0.442 86 L N -0.459 120.784 121.223 0.034 0.000 2.093 86 L HA -0.104 4.236 4.340 0.000 0.000 0.208 86 L C 2.808 179.697 176.870 0.032 0.000 1.085 86 L CA 0.973 55.831 54.840 0.030 0.000 0.755 86 L CB -0.782 41.294 42.059 0.027 0.000 0.904 86 L HN 0.492 nan 8.230 nan 0.000 0.435 87 G N -0.004 108.816 108.800 0.034 0.000 2.475 87 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 87 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 87 G C 1.625 176.544 174.900 0.031 0.000 1.125 87 G CA 0.454 45.573 45.100 0.031 0.000 0.755 87 G HN 0.248 nan 8.290 nan 0.000 0.565 88 R N -0.070 120.449 120.500 0.033 0.000 2.299 88 R HA 0.073 4.413 4.340 0.000 0.000 0.197 88 R C 0.937 177.264 176.300 0.045 0.000 0.971 88 R CA 0.256 56.377 56.100 0.035 0.000 1.030 88 R CB -0.012 30.307 30.300 0.032 0.000 0.932 88 R HN 0.378 nan 8.270 nan 0.000 0.477 89 V N 0.348 120.289 119.914 0.044 0.000 2.993 89 V HA 0.264 4.384 4.120 0.000 0.000 0.377 89 V C 0.799 176.925 176.094 0.054 0.000 1.318 89 V CA 0.051 62.384 62.300 0.056 0.000 1.312 89 V CB 0.009 31.860 31.823 0.046 0.000 1.342 89 V HN 0.459 nan 8.190 nan 0.000 0.544 90 G N 1.129 109.955 108.800 0.044 0.000 2.350 90 G HA2 -0.209 3.751 3.960 0.000 0.000 0.298 90 G HA3 -0.209 3.751 3.960 0.000 0.000 0.298 90 G C 0.118 175.036 174.900 0.029 0.000 1.037 90 G CA 0.460 45.580 45.100 0.033 0.000 1.074 90 G HN 0.637 nan 8.290 nan 0.000 0.511 91 V N 0.549 120.479 119.914 0.027 0.000 2.776 91 V HA 0.311 4.431 4.120 0.000 0.000 0.332 91 V C 1.235 177.341 176.094 0.021 0.000 1.201 91 V CA 0.600 62.914 62.300 0.023 0.000 1.401 91 V CB 0.551 32.389 31.823 0.024 0.000 1.552 91 V HN 0.776 nan 8.190 nan 0.000 0.605 92 Q N 1.167 120.978 119.800 0.018 0.000 2.251 92 Q HA -0.405 3.935 4.340 0.000 0.000 0.218 92 Q C 1.330 177.340 176.000 0.018 0.000 0.840 92 Q CA 2.238 58.050 55.803 0.015 0.000 1.339 92 Q CB -1.528 27.217 28.738 0.012 0.000 1.907 92 Q HN 0.998 nan 8.270 nan 0.000 0.572 93 T N -3.578 110.989 114.554 0.023 0.000 12.353 93 T HA -0.428 3.923 4.350 0.000 0.000 0.419 93 T C 0.883 175.599 174.700 0.026 0.000 1.442 93 T CA 3.586 65.703 62.100 0.028 0.000 2.386 93 T CB -1.650 67.236 68.868 0.030 0.000 2.853 93 T HN 1.340 nan 8.240 nan 0.000 0.824 94 A N 0.771 123.604 122.820 0.021 0.000 2.255 94 A HA 0.359 4.679 4.320 0.000 0.000 0.206 94 A C 2.226 179.818 177.584 0.014 0.000 1.193 94 A CA 1.878 53.926 52.037 0.019 0.000 0.794 94 A CB -0.562 18.448 19.000 0.016 0.000 0.794 94 A HN 1.191 nan 8.150 nan 0.000 0.481 95 S N -1.788 113.920 115.700 0.014 0.000 2.497 95 S HA 0.042 4.512 4.470 0.000 0.000 0.221 95 S C 1.500 176.105 174.600 0.009 0.000 1.037 95 S CA 0.791 58.997 58.200 0.010 0.000 0.920 95 S CB -0.277 62.929 63.200 0.010 0.000 0.800 95 S HN 0.171 nan 8.310 nan 0.000 0.505 96 V N 3.577 123.499 119.914 0.014 0.000 2.323 96 V HA -0.101 4.019 4.120 0.000 0.000 0.244 96 V C 2.516 178.614 176.094 0.007 0.000 1.041 96 V CA 1.666 63.972 62.300 0.012 0.000 1.025 96 V CB -0.952 30.883 31.823 0.020 0.000 0.656 96 V HN 0.686 nan 8.190 nan 0.000 0.451 97 I N 0.481 121.059 120.570 0.013 0.000 2.248 97 I HA -0.181 3.989 4.170 0.000 0.000 0.248 97 I C 2.339 178.456 176.117 0.000 0.000 1.107 97 I CA 2.161 63.465 61.300 0.007 0.000 1.373 97 I CB -0.820 37.191 38.000 0.018 0.000 1.055 97 I HN 0.116 nan 8.210 nan 0.000 0.418 98 A N 1.088 123.909 122.820 0.002 0.000 1.843 98 A HA 0.003 4.323 4.320 0.000 0.000 0.213 98 A C 2.409 179.990 177.584 -0.005 0.000 1.202 98 A CA 1.758 53.794 52.037 -0.000 0.000 0.607 98 A CB -1.179 17.822 19.000 0.002 0.000 0.847 98 A HN 0.286 nan 8.150 nan 0.000 0.445 99 V N 0.464 120.375 119.914 -0.004 0.000 2.255 99 V HA -0.272 3.848 4.120 0.000 0.000 0.247 99 V C 2.606 178.690 176.094 -0.015 0.000 1.051 99 V CA 2.059 64.353 62.300 -0.008 0.000 1.018 99 V CB -0.763 31.057 31.823 -0.006 0.000 0.641 99 V HN 0.551 nan 8.190 nan 0.000 0.445 100 L N 0.052 121.265 121.223 -0.018 0.000 2.083 100 L HA -0.111 4.229 4.340 0.000 0.000 0.209 100 L C 2.638 179.489 176.870 -0.032 0.000 1.083 100 L CA 1.658 56.480 54.840 -0.030 0.000 0.752 100 L CB -1.262 40.776 42.059 -0.036 0.000 0.899 100 L HN 0.508 nan 8.230 nan 0.000 0.433 101 G N -0.137 108.649 108.800 -0.023 0.000 2.476 101 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 101 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 101 G C 1.760 176.649 174.900 -0.018 0.000 1.164 101 G CA 0.985 46.073 45.100 -0.019 0.000 0.768 101 G HN 0.487 nan 8.290 nan 0.000 0.560 102 A N 1.163 123.974 122.820 -0.016 0.000 1.877 102 A HA 0.274 4.594 4.320 0.000 0.000 0.216 102 A C 2.876 180.447 177.584 -0.021 0.000 1.186 102 A CA 2.423 54.451 52.037 -0.015 0.000 0.620 102 A CB -1.004 17.989 19.000 -0.013 0.000 0.822 102 A HN 0.907 nan 8.150 nan 0.000 0.443 103 A N -0.362 122.442 122.820 -0.026 0.000 1.859 103 A HA 0.002 4.322 4.320 0.000 0.000 0.217 103 A C 2.511 180.071 177.584 -0.041 0.000 1.198 103 A CA 2.363 54.379 52.037 -0.035 0.000 0.629 103 A CB -1.655 17.320 19.000 -0.042 0.000 0.830 103 A HN 0.879 nan 8.150 nan 0.000 0.446 104 G N -0.448 108.326 108.800 -0.044 0.000 2.476 104 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 104 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 104 G C 1.505 176.390 174.900 -0.026 0.000 1.164 104 G CA 1.366 46.441 45.100 -0.042 0.000 0.768 104 G HN 0.498 nan 8.290 nan 0.000 0.560 105 L N 0.641 121.852 121.223 -0.019 0.000 2.012 105 L HA -0.055 4.285 4.340 0.000 0.000 0.210 105 L C 3.010 179.871 176.870 -0.015 0.000 1.073 105 L CA 1.520 56.353 54.840 -0.013 0.000 0.748 105 L CB -0.641 41.411 42.059 -0.011 0.000 0.891 105 L HN 0.102 nan 8.230 nan 0.000 0.431 106 V N -1.339 118.563 119.914 -0.019 0.000 2.295 106 V HA -0.294 3.826 4.120 0.000 0.000 0.246 106 V C 2.497 178.577 176.094 -0.023 0.000 1.049 106 V CA 1.627 63.915 62.300 -0.020 0.000 1.024 106 V CB -0.440 31.370 31.823 -0.022 0.000 0.648 106 V HN 0.338 nan 8.190 nan 0.000 0.447 107 V N 0.819 120.715 119.914 -0.029 0.000 2.233 107 V HA -0.260 3.860 4.120 0.000 0.000 0.247 107 V C 2.695 178.778 176.094 -0.018 0.000 1.050 107 V CA 2.393 64.675 62.300 -0.030 0.000 1.010 107 V CB -1.588 30.209 31.823 -0.043 0.000 0.637 107 V HN 0.622 nan 8.190 nan 0.000 0.444 108 G N -0.240 108.553 108.800 -0.011 0.000 2.556 108 G HA2 -0.289 3.672 3.960 0.000 0.000 0.220 108 G HA3 -0.289 3.672 3.960 0.000 0.000 0.220 108 G C 1.539 176.435 174.900 -0.006 0.000 1.156 108 G CA 1.506 46.606 45.100 0.001 0.000 0.766 108 G HN 0.466 nan 8.290 nan 0.000 0.583 109 L N 0.373 121.588 121.223 -0.012 0.000 2.005 109 L HA -0.033 4.307 4.340 0.000 0.000 0.207 109 L C 3.474 180.329 176.870 -0.026 0.000 1.072 109 L CA 1.126 55.956 54.840 -0.017 0.000 0.744 109 L CB -0.721 41.328 42.059 -0.017 0.000 0.895 109 L HN 0.329 nan 8.230 nan 0.000 0.433 110 A N 0.003 122.806 122.820 -0.029 0.000 1.940 110 A HA -0.170 4.151 4.320 0.000 0.000 0.219 110 A C 2.229 179.782 177.584 -0.052 0.000 1.176 110 A CA 1.489 53.503 52.037 -0.038 0.000 0.631 110 A CB -0.533 18.447 19.000 -0.034 0.000 0.814 110 A HN 0.321 nan 8.150 nan 0.000 0.446 111 L N -2.132 119.065 121.223 -0.043 0.000 1.995 111 L HA -0.169 4.171 4.340 0.000 0.000 0.206 111 L C 2.447 179.276 176.870 -0.069 0.000 1.098 111 L CA 1.529 56.335 54.840 -0.057 0.000 0.762 111 L CB -0.936 41.112 42.059 -0.018 0.000 0.900 111 L HN 0.646 nan 8.230 nan 0.000 0.441 112 Q N -0.417 119.361 119.800 -0.035 0.000 2.726 112 Q HA -0.414 3.926 4.340 0.000 0.000 0.255 112 Q C 1.687 177.658 176.000 -0.048 0.000 1.486 112 Q CA 2.807 58.593 55.803 -0.029 0.000 1.024 112 Q CB -1.250 27.476 28.738 -0.020 0.000 0.876 112 Q HN 0.671 nan 8.270 nan 0.000 0.624 113 G N -0.610 108.149 108.800 -0.067 0.000 2.624 113 G HA2 -0.391 3.569 3.960 0.000 0.000 0.221 113 G HA3 -0.391 3.569 3.960 0.000 0.000 0.221 113 G C 1.375 176.205 174.900 -0.116 0.000 1.169 113 G CA 1.869 46.919 45.100 -0.083 0.000 0.771 113 G HN 0.530 nan 8.290 nan 0.000 0.598 114 S N 0.461 116.031 115.700 -0.218 0.000 2.365 114 S HA -0.180 4.291 4.470 0.000 0.000 0.221 114 S C 2.229 176.841 174.600 0.020 0.000 1.037 114 S CA 1.411 59.417 58.200 -0.324 0.000 1.060 114 S CB -0.597 62.310 63.200 -0.489 0.000 0.974 114 S HN 0.331 nan 8.310 nan 0.000 0.427 115 L N 1.551 122.777 121.223 0.005 0.000 2.034 115 L HA -0.203 4.137 4.340 0.000 0.000 0.217 115 L C 2.496 179.359 176.870 -0.012 0.000 1.077 115 L CA 2.228 57.063 54.840 -0.009 0.000 0.769 115 L CB -0.710 41.335 42.059 -0.024 0.000 0.890 115 L HN 0.352 nan 8.230 nan 0.000 0.435 116 S N -0.680 115.020 115.700 0.000 0.000 2.368 116 S HA -0.192 4.279 4.470 0.000 0.000 0.225 116 S C 1.874 176.495 174.600 0.035 0.000 1.030 116 S CA 1.581 59.785 58.200 0.007 0.000 0.999 116 S CB -0.439 62.761 63.200 0.001 0.000 0.844 116 S HN 0.639 nan 8.310 nan 0.000 0.459 117 N N 1.469 120.216 118.700 0.077 0.000 2.188 117 N HA -0.042 4.699 4.740 0.000 0.000 0.184 117 N C 1.814 177.419 175.510 0.158 0.000 1.018 117 N CA 1.067 54.203 53.050 0.144 0.000 0.858 117 N CB -0.677 37.949 38.487 0.232 0.000 0.989 117 N HN 0.442 nan 8.380 nan 0.000 0.426 118 L N 0.831 122.164 121.223 0.184 0.000 2.046 118 L HA -0.141 4.199 4.340 0.000 0.000 0.208 118 L C 2.175 179.013 176.870 -0.052 0.000 1.077 118 L CA 1.378 56.231 54.840 0.021 0.000 0.747 118 L CB -0.281 41.770 42.059 -0.014 0.000 0.896 118 L HN 0.097 nan 8.230 nan 0.000 0.432 119 A N -0.379 122.410 122.820 -0.052 0.000 1.898 119 A HA -0.128 4.192 4.320 0.000 0.000 0.216 119 A C 2.436 180.016 177.584 -0.006 0.000 1.181 119 A CA 1.504 53.513 52.037 -0.048 0.000 0.620 119 A CB -0.924 18.050 19.000 -0.043 0.000 0.819 119 A HN 0.564 nan 8.150 nan 0.000 0.442 120 A N -0.258 122.568 122.820 0.010 0.000 1.908 120 A HA 0.085 4.405 4.320 0.000 0.000 0.218 120 A C 2.429 180.022 177.584 0.014 0.000 1.181 120 A CA 2.048 54.097 52.037 0.019 0.000 0.627 120 A CB -1.520 17.499 19.000 0.033 0.000 0.818 120 A HN 0.763 nan 8.150 nan 0.000 0.445 121 G N -0.100 108.703 108.800 0.005 0.000 2.586 121 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 121 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 121 G C 1.554 176.440 174.900 -0.024 0.000 1.216 121 G CA 1.847 46.937 45.100 -0.018 0.000 0.786 121 G HN 0.375 nan 8.290 nan 0.000 0.583 122 V N 1.311 121.210 119.914 -0.024 0.000 2.220 122 V HA -0.272 3.848 4.120 0.000 0.000 0.250 122 V C 2.957 179.070 176.094 0.032 0.000 1.056 122 V CA 2.122 64.417 62.300 -0.010 0.000 1.016 122 V CB -0.866 30.956 31.823 -0.001 0.000 0.639 122 V HN 0.400 nan 8.190 nan 0.000 0.446 123 L N -0.880 120.392 121.223 0.081 0.000 2.021 123 L HA -0.284 4.056 4.340 0.000 0.000 0.215 123 L C 2.499 179.475 176.870 0.176 0.000 1.074 123 L CA 1.853 56.815 54.840 0.203 0.000 0.760 123 L CB -0.707 41.422 42.059 0.116 0.000 0.889 123 L HN 0.327 nan 8.230 nan 0.000 0.433 124 L N -0.508 120.727 121.223 0.020 0.000 2.042 124 L HA -0.196 4.144 4.340 0.000 0.000 0.210 124 L C 2.571 179.359 176.870 -0.137 0.000 1.076 124 L CA 1.427 56.201 54.840 -0.111 0.000 0.749 124 L CB -0.624 41.328 42.059 -0.178 0.000 0.893 124 L HN 0.294 nan 8.230 nan 0.000 0.432 125 V N -2.242 117.620 119.914 -0.087 0.000 2.719 125 V HA -0.159 3.961 4.120 0.000 0.000 0.252 125 V C 1.844 177.883 176.094 -0.091 0.000 1.065 125 V CA 1.386 63.631 62.300 -0.091 0.000 1.086 125 V CB -0.524 31.258 31.823 -0.068 0.000 0.700 125 V HN 0.624 nan 8.190 nan 0.000 0.467 126 M N -3.100 116.449 119.600 -0.086 0.000 2.475 126 M HA 0.516 4.996 4.480 0.000 0.000 0.261 126 M C 0.836 176.876 176.300 -0.432 0.000 1.177 126 M CA 0.750 55.917 55.300 -0.221 0.000 0.979 126 M CB 0.124 32.580 32.600 -0.239 0.000 1.482 126 M HN 0.156 nan 8.290 nan 0.000 0.484 127 F N 0.232 120.127 119.950 -0.091 0.000 2.912 127 F HA 0.409 4.936 4.527 0.000 0.000 0.357 127 F C 0.266 176.003 175.800 -0.105 0.000 1.003 127 F CA -0.613 57.337 58.000 -0.083 0.000 1.132 127 F CB 0.657 39.612 39.000 -0.076 0.000 1.055 127 F HN 0.049 nan 8.300 nan 0.000 0.572 128 R N 0.428 120.921 120.500 -0.012 0.000 3.322 128 R HA -0.184 4.156 4.340 0.000 0.000 0.253 128 R C -2.269 173.991 176.300 -0.067 0.000 0.987 128 R CA 0.411 56.453 56.100 -0.096 0.000 0.666 128 R CB -1.590 28.680 30.300 -0.050 0.000 1.072 128 R HN 0.239 nan 8.270 nan 0.000 0.447 129 P HA -0.160 nan 4.420 nan 0.000 0.220 129 P C 0.186 177.537 177.300 0.085 0.000 1.148 129 P CA 1.407 64.501 63.100 -0.011 0.000 0.803 129 P CB 0.030 31.717 31.700 -0.021 0.000 0.782 130 F N -0.428 119.542 119.950 0.034 0.000 2.576 130 F HA 0.686 5.213 4.527 0.000 0.000 0.313 130 F C -0.005 175.816 175.800 0.035 0.000 1.078 130 F CA -1.848 56.171 58.000 0.032 0.000 0.921 130 F CB 1.345 40.359 39.000 0.023 0.000 1.232 130 F HN -0.284 nan 8.300 nan 0.000 0.459 131 R N 2.189 122.818 120.500 0.216 0.000 2.828 131 R HA 0.877 5.217 4.340 0.000 0.000 0.264 131 R C -0.687 175.750 176.300 0.229 0.000 1.022 131 R CA -0.880 55.306 56.100 0.143 0.000 1.021 131 R CB 1.452 31.797 30.300 0.075 0.000 1.163 131 R HN 1.008 nan 8.270 nan 0.000 0.494 132 A N 0.519 123.438 122.820 0.164 0.000 2.584 132 A HA 0.348 4.668 4.320 0.000 0.000 0.239 132 A C 1.335 178.988 177.584 0.114 0.000 1.043 132 A CA 0.991 53.112 52.037 0.141 0.000 0.756 132 A CB -0.878 18.177 19.000 0.091 0.000 0.963 132 A HN 1.327 nan 8.150 nan 0.000 0.511 133 G N 1.677 110.541 108.800 0.106 0.000 2.213 133 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 133 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 133 G C 0.046 175.012 174.900 0.110 0.000 0.991 133 G CA 0.334 45.489 45.100 0.091 0.000 0.629 133 G HN 0.865 nan 8.290 nan 0.000 0.517 134 E N -0.235 120.045 120.200 0.134 0.000 2.343 134 E HA 0.474 4.824 4.350 0.000 0.000 0.269 134 E C -0.656 176.038 176.600 0.158 0.000 1.047 134 E CA -0.803 55.691 56.400 0.157 0.000 0.874 134 E CB 1.111 30.918 29.700 0.178 0.000 1.033 134 E HN 0.277 nan 8.360 nan 0.000 0.409 135 Y N 2.909 123.246 120.300 0.063 0.000 2.336 135 Y HA 0.327 4.877 4.550 0.000 0.000 0.335 135 Y C -0.459 175.538 175.900 0.161 0.000 1.046 135 Y CA -0.486 57.639 58.100 0.042 0.000 1.198 135 Y CB 0.548 38.993 38.460 -0.025 0.000 1.182 135 Y HN 0.256 nan 8.280 nan 0.000 0.502 136 V N 3.000 122.720 119.914 -0.324 0.000 3.114 136 V HA 0.505 4.625 4.120 0.000 0.000 0.308 136 V C -1.459 174.490 176.094 -0.243 0.000 1.168 136 V CA -1.019 61.190 62.300 -0.151 0.000 1.015 136 V CB 2.162 33.832 31.823 -0.254 0.000 1.050 136 V HN 0.729 nan 8.190 nan 0.000 0.433 137 D N 2.724 123.084 120.400 -0.065 0.000 2.414 137 D HA 0.428 5.068 4.640 0.000 0.000 0.232 137 D C -0.589 175.654 176.300 -0.094 0.000 1.070 137 D CA -0.285 53.676 54.000 -0.065 0.000 0.839 137 D CB 1.646 42.489 40.800 0.071 0.000 1.079 137 D HN 0.708 nan 8.370 nan 0.000 0.521 138 L N 3.669 124.820 121.223 -0.120 0.000 2.701 138 L HA 0.384 4.724 4.340 0.000 0.000 0.237 138 L C 0.967 177.805 176.870 -0.053 0.000 1.204 138 L CA -0.732 54.054 54.840 -0.090 0.000 1.109 138 L CB 0.627 42.609 42.059 -0.128 0.000 1.409 138 L HN 0.674 nan 8.230 nan 0.000 0.428 139 G N 0.391 109.168 108.800 -0.038 0.000 2.531 139 G HA2 0.000 3.960 3.960 0.000 0.000 0.283 139 G HA3 0.000 3.960 3.960 0.000 0.000 0.283 139 G C 0.833 175.718 174.900 -0.025 0.000 1.068 139 G CA 0.266 45.351 45.100 -0.025 0.000 1.273 139 G HN 0.965 nan 8.290 nan 0.000 0.532 140 G N -1.791 106.997 108.800 -0.021 0.000 2.454 140 G HA2 0.027 3.987 3.960 0.000 0.000 0.225 140 G HA3 0.027 3.987 3.960 0.000 0.000 0.225 140 G C 1.170 176.056 174.900 -0.024 0.000 1.138 140 G CA 1.256 46.346 45.100 -0.016 0.000 0.667 140 G HN 2.389 nan 8.290 nan 0.000 0.512 141 V N -0.903 118.987 119.914 -0.041 0.000 2.617 141 V HA 0.943 5.063 4.120 0.000 0.000 0.298 141 V C 0.211 176.243 176.094 -0.104 0.000 1.048 141 V CA 0.019 62.283 62.300 -0.059 0.000 0.964 141 V CB 1.471 33.259 31.823 -0.058 0.000 1.004 141 V HN 2.120 nan 8.190 nan 0.000 0.466 142 A N 2.593 125.329 122.820 -0.139 0.000 2.486 142 A HA 1.047 5.367 4.320 0.000 0.000 0.300 142 A C -0.058 177.316 177.584 -0.351 0.000 1.048 142 A CA 0.003 51.861 52.037 -0.299 0.000 0.696 142 A CB 1.673 20.494 19.000 -0.299 0.000 1.278 142 A HN 2.118 nan 8.150 nan 0.000 0.405 143 G N -0.398 108.075 108.800 -0.544 0.000 2.550 143 G HA2 0.578 4.538 3.960 0.000 0.000 0.293 143 G HA3 0.578 4.538 3.960 0.000 0.000 0.293 143 G C -0.929 173.832 174.900 -0.232 0.000 1.402 143 G CA -0.263 44.687 45.100 -0.251 0.000 0.784 143 G HN 0.832 nan 8.290 nan 0.000 0.482 144 T N 0.726 115.330 114.554 0.082 0.000 2.780 144 T HA 0.460 4.810 4.350 0.000 0.000 0.294 144 T C 0.522 175.222 174.700 -0.000 0.000 0.949 144 T CA -0.260 61.905 62.100 0.109 0.000 1.074 144 T CB 1.597 70.554 68.868 0.149 0.000 0.910 144 T HN 0.442 nan 8.240 nan 0.000 0.501 145 V N 4.960 124.859 119.914 -0.026 0.000 2.637 145 V HA 0.130 4.250 4.120 0.000 0.000 0.296 145 V C 1.109 177.229 176.094 0.043 0.000 1.046 145 V CA 0.207 62.490 62.300 -0.028 0.000 1.066 145 V CB 0.645 32.467 31.823 -0.003 0.000 0.968 145 V HN 0.816 nan 8.190 nan 0.000 0.483 146 L N 3.203 124.452 121.223 0.043 0.000 2.356 146 L HA 0.299 4.639 4.340 0.000 0.000 0.193 146 L C 0.561 177.471 176.870 0.066 0.000 1.087 146 L CA 0.572 55.441 54.840 0.049 0.000 0.817 146 L CB 0.362 42.440 42.059 0.033 0.000 1.035 146 L HN 0.792 nan 8.230 nan 0.000 0.482 147 S N -0.968 114.777 115.700 0.075 0.000 2.563 147 S HA 0.457 4.928 4.470 0.000 0.000 0.279 147 S C -0.981 173.673 174.600 0.090 0.000 1.155 147 S CA -0.826 57.418 58.200 0.073 0.000 0.928 147 S CB 1.638 64.864 63.200 0.043 0.000 1.107 147 S HN -0.165 nan 8.310 nan 0.000 0.462 148 V N 3.440 123.411 119.914 0.095 0.000 2.385 148 V HA 0.444 4.565 4.120 0.000 0.000 0.269 148 V C -0.051 176.057 176.094 0.024 0.000 1.043 148 V CA -0.042 62.309 62.300 0.085 0.000 0.906 148 V CB 0.625 32.491 31.823 0.071 0.000 0.995 148 V HN 0.937 nan 8.190 nan 0.000 0.467 149 Q N 2.322 122.129 119.800 0.011 0.000 2.418 149 Q HA 0.526 4.866 4.340 0.000 0.000 0.276 149 Q C 1.303 177.239 176.000 -0.107 0.000 1.081 149 Q CA -0.864 54.913 55.803 -0.043 0.000 0.864 149 Q CB 1.980 30.698 28.738 -0.033 0.000 1.384 149 Q HN 0.583 nan 8.270 nan 0.000 0.467 150 I N -0.160 120.269 120.570 -0.235 0.000 2.322 150 I HA -0.427 3.743 4.170 0.000 0.000 0.235 150 I C 0.513 176.345 176.117 -0.475 0.000 0.967 150 I CA 2.034 63.033 61.300 -0.500 0.000 1.260 150 I CB 0.072 37.544 38.000 -0.879 0.000 0.968 150 I HN 0.657 nan 8.210 nan 0.000 0.398 151 F N -0.093 119.855 119.950 -0.004 0.000 2.727 151 F HA 0.266 4.793 4.527 0.000 0.000 0.302 151 F C 0.802 176.606 175.800 0.008 0.000 1.107 151 F CA 0.193 58.191 58.000 -0.005 0.000 1.277 151 F CB -0.167 38.829 39.000 -0.007 0.000 1.079 151 F HN 0.060 nan 8.300 nan 0.000 0.594 152 S N -1.218 114.575 115.700 0.155 0.000 2.536 152 S HA 0.671 5.142 4.470 0.000 0.000 0.271 152 S C -0.610 174.040 174.600 0.084 0.000 1.134 152 S CA -0.709 57.561 58.200 0.116 0.000 0.897 152 S CB 2.053 65.323 63.200 0.117 0.000 1.094 152 S HN -0.105 nan 8.310 nan 0.000 0.473 153 T N 2.329 116.934 114.554 0.085 0.000 2.895 153 T HA 0.709 5.059 4.350 0.000 0.000 0.283 153 T C -0.611 174.117 174.700 0.047 0.000 1.014 153 T CA -0.488 61.666 62.100 0.091 0.000 1.037 153 T CB 1.525 70.483 68.868 0.150 0.000 1.006 153 T HN 0.712 nan 8.240 nan 0.000 0.468 154 T N 4.058 118.636 114.554 0.040 0.000 2.792 154 T HA 0.654 5.004 4.350 0.000 0.000 0.280 154 T C -0.141 174.556 174.700 -0.005 0.000 0.990 154 T CA -0.801 61.308 62.100 0.016 0.000 0.960 154 T CB 0.645 69.527 68.868 0.024 0.000 0.939 154 T HN 0.648 nan 8.240 nan 0.000 0.439 155 M N 1.245 120.827 119.600 -0.030 0.000 2.658 155 M HA 0.698 5.179 4.480 0.000 0.000 0.295 155 M C -0.836 175.450 176.300 -0.024 0.000 1.248 155 M CA -1.173 54.098 55.300 -0.049 0.000 0.843 155 M CB 2.656 35.185 32.600 -0.119 0.000 1.749 155 M HN 0.256 nan 8.290 nan 0.000 0.464 156 R N 1.665 122.161 120.500 -0.007 0.000 2.409 156 R HA 0.419 4.759 4.340 0.000 0.000 0.313 156 R C -0.922 175.399 176.300 0.034 0.000 0.953 156 R CA -0.258 55.850 56.100 0.013 0.000 0.849 156 R CB 1.683 31.996 30.300 0.022 0.000 1.171 156 R HN 1.006 nan 8.270 nan 0.000 0.458 157 T N 1.251 115.821 114.554 0.025 0.000 2.930 157 T HA 0.114 4.464 4.350 0.000 0.000 0.306 157 T C 1.629 176.365 174.700 0.060 0.000 1.045 157 T CA 0.058 62.187 62.100 0.049 0.000 1.134 157 T CB 1.546 70.426 68.868 0.020 0.000 0.961 157 T HN 0.639 nan 8.240 nan 0.000 0.545 158 A N 2.685 125.559 122.820 0.090 0.000 2.023 158 A HA -0.229 4.091 4.320 0.000 0.000 0.223 158 A C 1.850 179.434 177.584 -0.000 0.000 1.180 158 A CA 2.402 54.448 52.037 0.016 0.000 0.659 158 A CB -1.166 17.805 19.000 -0.049 0.000 0.817 158 A HN 1.087 nan 8.150 nan 0.000 0.466 159 D N -4.539 115.866 120.400 0.008 0.000 2.360 159 D HA 0.373 5.013 4.640 0.000 0.000 0.210 159 D C 1.055 177.358 176.300 0.004 0.000 1.047 159 D CA 1.010 55.012 54.000 0.002 0.000 0.854 159 D CB 0.132 40.932 40.800 0.001 0.000 0.936 159 D HN 0.726 nan 8.370 nan 0.000 0.514 160 G N -0.104 108.701 108.800 0.009 0.000 2.205 160 G HA2 -0.222 3.738 3.960 0.000 0.000 0.180 160 G HA3 -0.222 3.738 3.960 0.000 0.000 0.180 160 G C -0.007 174.897 174.900 0.007 0.000 1.004 160 G CA -0.371 44.733 45.100 0.008 0.000 0.670 160 G HN 0.313 nan 8.290 nan 0.000 0.496 161 K N 0.613 121.017 120.400 0.006 0.000 2.295 161 K HA 0.506 4.826 4.320 0.000 0.000 0.270 161 K C 0.084 176.685 176.600 0.002 0.000 1.011 161 K CA -0.202 56.087 56.287 0.003 0.000 0.953 161 K CB 1.116 33.616 32.500 0.000 0.000 0.956 161 K HN 0.063 nan 8.250 nan 0.000 0.477 162 I N 3.773 124.344 120.570 0.001 0.000 2.359 162 I HA 0.326 4.496 4.170 0.000 0.000 0.294 162 I C 0.154 176.268 176.117 -0.005 0.000 0.987 162 I CA -0.607 60.693 61.300 -0.000 0.000 1.225 162 I CB 1.120 39.123 38.000 0.004 0.000 1.366 162 I HN 0.496 nan 8.210 nan 0.000 0.466 163 I N 6.023 126.586 120.570 -0.012 0.000 2.474 163 I HA 0.403 4.573 4.170 0.000 0.000 0.294 163 I C -0.554 175.557 176.117 -0.011 0.000 1.005 163 I CA -0.861 60.430 61.300 -0.016 0.000 1.113 163 I CB 2.383 40.364 38.000 -0.031 0.000 1.289 163 I HN 0.083 nan 8.210 nan 0.000 0.436 164 V N 7.222 127.135 119.914 -0.002 0.000 2.326 164 V HA 0.444 4.564 4.120 0.000 0.000 0.281 164 V C -0.068 176.033 176.094 0.012 0.000 1.015 164 V CA -0.360 61.946 62.300 0.010 0.000 0.823 164 V CB 1.294 33.129 31.823 0.020 0.000 1.009 164 V HN 0.455 nan 8.190 nan 0.000 0.436 165 I N 7.025 127.603 120.570 0.014 0.000 2.377 165 I HA 0.424 4.594 4.170 0.000 0.000 0.293 165 I C -2.411 173.731 176.117 0.042 0.000 0.987 165 I CA -2.279 59.030 61.300 0.016 0.000 1.185 165 I CB 2.405 40.404 38.000 -0.000 0.000 1.341 165 I HN 0.381 nan 8.210 nan 0.000 0.455 166 P HA 0.145 nan 4.420 nan 0.000 0.271 166 P C -0.063 177.280 177.300 0.072 0.000 1.220 166 P CA -0.178 62.958 63.100 0.061 0.000 0.768 166 P CB 0.489 32.211 31.700 0.037 0.000 0.848 167 N N 2.585 121.342 118.700 0.096 0.000 2.137 167 N HA -0.160 4.580 4.740 0.000 0.000 0.190 167 N C 2.065 177.617 175.510 0.070 0.000 1.017 167 N CA 2.022 55.128 53.050 0.092 0.000 0.859 167 N CB -1.031 37.509 38.487 0.089 0.000 1.002 167 N HN 0.574 nan 8.380 nan 0.000 0.428 168 G N 0.928 109.764 108.800 0.059 0.000 2.421 168 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 168 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 168 G C 1.532 176.449 174.900 0.028 0.000 1.171 168 G CA 0.843 45.965 45.100 0.037 0.000 0.775 168 G HN 0.326 nan 8.290 nan 0.000 0.543 169 K N 0.067 120.484 120.400 0.028 0.000 2.026 169 K HA -0.018 4.302 4.320 0.000 0.000 0.208 169 K C 2.531 179.147 176.600 0.027 0.000 1.048 169 K CA 1.064 57.363 56.287 0.020 0.000 0.929 169 K CB -0.267 32.242 32.500 0.015 0.000 0.713 169 K HN 0.365 nan 8.250 nan 0.000 0.439 170 I N 0.696 121.294 120.570 0.047 0.000 2.163 170 I HA -0.296 3.874 4.170 0.000 0.000 0.243 170 I C 2.352 178.509 176.117 0.065 0.000 1.085 170 I CA 0.993 62.336 61.300 0.072 0.000 1.347 170 I CB -0.241 37.842 38.000 0.139 0.000 1.044 170 I HN 0.202 nan 8.210 nan 0.000 0.408 171 I N 0.710 121.310 120.570 0.049 0.000 2.676 171 I HA -0.116 4.054 4.170 0.000 0.000 0.259 171 I C 2.088 178.205 176.117 -0.000 0.000 1.194 171 I CA 1.013 62.325 61.300 0.021 0.000 1.473 171 I CB -0.226 37.779 38.000 0.008 0.000 1.096 171 I HN 0.107 nan 8.210 nan 0.000 0.443 172 A N -0.688 122.135 122.820 0.004 0.000 2.430 172 A HA 0.652 4.972 4.320 0.000 0.000 0.243 172 A C 1.142 178.723 177.584 -0.005 0.000 1.254 172 A CA 0.298 52.332 52.037 -0.005 0.000 0.914 172 A CB -0.657 18.340 19.000 -0.004 0.000 0.998 172 A HN 0.341 nan 8.150 nan 0.000 0.515 173 G N -0.539 108.262 108.800 0.002 0.000 2.597 173 G HA2 0.456 4.416 3.960 0.000 0.000 0.317 173 G HA3 0.456 4.416 3.960 0.000 0.000 0.317 173 G C -0.781 174.117 174.900 -0.002 0.000 1.230 173 G CA -0.768 44.331 45.100 -0.002 0.000 0.996 173 G HN 0.139 nan 8.290 nan 0.000 0.490 174 N N -0.540 118.154 118.700 -0.010 0.000 2.441 174 N HA 0.144 4.884 4.740 0.000 0.000 0.251 174 N C -0.213 175.295 175.510 -0.004 0.000 1.242 174 N CA 0.291 53.333 53.050 -0.014 0.000 0.898 174 N CB 0.931 39.404 38.487 -0.024 0.000 1.100 174 N HN 0.270 nan 8.380 nan 0.000 0.443 175 I N 2.585 123.157 120.570 0.004 0.000 2.382 175 I HA 0.315 4.486 4.170 0.000 0.000 0.285 175 I C -0.154 175.951 176.117 -0.020 0.000 1.007 175 I CA -0.519 60.797 61.300 0.026 0.000 1.142 175 I CB 0.791 38.859 38.000 0.113 0.000 1.289 175 I HN 0.220 nan 8.210 nan 0.000 0.453 176 I N 6.259 126.785 120.570 -0.072 0.000 2.315 176 I HA 0.224 4.394 4.170 0.000 0.000 0.291 176 I C 0.177 176.189 176.117 -0.174 0.000 1.006 176 I CA -0.161 61.035 61.300 -0.173 0.000 1.265 176 I CB 0.865 38.711 38.000 -0.257 0.000 1.387 176 I HN 0.519 nan 8.210 nan 0.000 0.475 177 N N 6.359 124.960 118.700 -0.164 0.000 2.518 177 N HA 0.248 4.989 4.740 0.000 0.000 0.254 177 N C 0.224 175.688 175.510 -0.076 0.000 0.979 177 N CA -0.345 52.682 53.050 -0.039 0.000 0.930 177 N CB 0.883 39.401 38.487 0.053 0.000 1.152 177 N HN 0.363 nan 8.380 nan 0.000 0.505 178 F N 1.103 121.094 119.950 0.068 0.000 2.407 178 F HA 0.010 4.537 4.527 0.000 0.000 0.299 178 F C 2.014 177.865 175.800 0.086 0.000 1.097 178 F CA 0.669 58.728 58.000 0.097 0.000 1.422 178 F CB 0.445 39.567 39.000 0.203 0.000 1.067 178 F HN 0.426 nan 8.300 nan 0.000 0.539 179 S N -1.476 114.370 115.700 0.244 0.000 2.520 179 S HA 0.098 4.568 4.470 0.000 0.000 0.219 179 S C 1.788 176.461 174.600 0.123 0.000 1.028 179 S CA -0.334 57.973 58.200 0.177 0.000 0.921 179 S CB 0.212 63.520 63.200 0.180 0.000 0.844 179 S HN 0.194 nan 8.310 nan 0.000 0.495 180 R N 1.531 122.096 120.500 0.108 0.000 2.115 180 R HA 0.078 4.418 4.340 0.000 0.000 0.230 180 R C 0.441 176.785 176.300 0.072 0.000 1.111 180 R CA 0.840 56.991 56.100 0.084 0.000 0.976 180 R CB 0.117 30.463 30.300 0.076 0.000 0.870 180 R HN 0.172 nan 8.270 nan 0.000 0.445 181 E N 0.085 120.331 120.200 0.077 0.000 2.313 181 E HA 0.049 4.400 4.350 0.000 0.000 0.276 181 E C -1.753 174.902 176.600 0.091 0.000 1.031 181 E CA -1.842 54.606 56.400 0.080 0.000 0.857 181 E CB 1.312 31.068 29.700 0.093 0.000 1.040 181 E HN -0.007 nan 8.360 nan 0.000 0.408 182 P HA 0.044 nan 4.420 nan 0.000 0.239 182 P C -0.353 177.007 177.300 0.100 0.000 1.188 182 P CA 0.190 63.337 63.100 0.077 0.000 0.794 182 P CB 0.581 32.314 31.700 0.055 0.000 0.937 183 V N 0.118 120.116 119.914 0.141 0.000 2.638 183 V HA 0.531 4.651 4.120 0.000 0.000 0.306 183 V C -0.789 175.533 176.094 0.379 0.000 1.052 183 V CA -0.878 61.552 62.300 0.216 0.000 0.885 183 V CB 2.589 34.516 31.823 0.173 0.000 0.999 183 V HN -0.095 nan 8.190 nan 0.000 0.424 184 R N 4.033 124.735 120.500 0.337 0.000 2.922 184 R HA 0.688 5.029 4.340 0.000 0.000 0.256 184 R C -1.201 174.951 176.300 -0.246 0.000 1.138 184 R CA -1.094 55.092 56.100 0.143 0.000 0.995 184 R CB 1.912 32.230 30.300 0.031 0.000 1.226 184 R HN 0.603 nan 8.270 nan 0.000 0.481 185 R N 1.740 121.817 120.500 -0.704 0.000 2.502 185 R HA 0.277 4.617 4.340 0.000 0.000 0.298 185 R C -1.402 174.545 176.300 -0.589 0.000 1.018 185 R CA -0.483 54.994 56.100 -1.039 0.000 0.899 185 R CB 1.014 29.968 30.300 -2.242 0.000 1.181 185 R HN 0.666 nan 8.270 nan 0.000 0.444 186 N N 2.317 120.752 118.700 -0.443 0.000 2.503 186 N HA 0.061 4.801 4.740 0.000 0.000 0.267 186 N C -0.668 174.563 175.510 -0.465 0.000 1.214 186 N CA 0.178 52.969 53.050 -0.432 0.000 0.959 186 N CB 1.335 39.537 38.487 -0.475 0.000 1.142 186 N HN 0.549 nan 8.380 nan 0.000 0.455 187 E N 1.854 121.778 120.200 -0.460 0.000 2.255 187 E HA 0.248 4.598 4.350 0.000 0.000 0.256 187 E C -1.280 175.115 176.600 -0.342 0.000 0.887 187 E CA -0.443 55.769 56.400 -0.314 0.000 0.782 187 E CB 0.595 30.197 29.700 -0.163 0.000 1.214 187 E HN 0.289 nan 8.360 nan 0.000 0.417 188 F N 3.960 123.920 119.950 0.017 0.000 2.385 188 F HA 0.450 4.977 4.527 0.000 0.000 0.336 188 F C 0.508 176.326 175.800 0.030 0.000 1.100 188 F CA -0.656 57.347 58.000 0.006 0.000 1.116 188 F CB 1.028 39.967 39.000 -0.102 0.000 1.166 188 F HN 0.331 nan 8.300 nan 0.000 0.511 189 I N 4.437 125.139 120.570 0.219 0.000 2.382 189 I HA 0.325 4.495 4.170 0.000 0.000 0.285 189 I C -1.090 175.121 176.117 0.157 0.000 1.007 189 I CA -0.579 60.821 61.300 0.166 0.000 1.142 189 I CB 1.242 39.309 38.000 0.112 0.000 1.289 189 I HN 0.388 nan 8.210 nan 0.000 0.453 190 I N 5.854 126.536 120.570 0.185 0.000 2.378 190 I HA 0.452 4.622 4.170 0.000 0.000 0.291 190 I C 0.579 176.873 176.117 0.294 0.000 0.992 190 I CA -0.154 61.259 61.300 0.189 0.000 1.154 190 I CB 1.828 39.912 38.000 0.141 0.000 1.315 190 I HN 0.473 nan 8.210 nan 0.000 0.448 191 G N 5.768 114.737 108.800 0.281 0.000 2.335 191 G HA2 0.633 4.594 3.960 0.000 0.000 0.316 191 G HA3 0.633 4.594 3.960 0.000 0.000 0.316 191 G C -0.645 174.483 174.900 0.380 0.000 1.129 191 G CA -0.467 44.803 45.100 0.283 0.000 0.899 191 G HN 0.588 nan 8.290 nan 0.000 0.448 192 V N 0.017 120.123 119.914 0.320 0.000 3.113 192 V HA 0.937 5.057 4.120 0.000 0.000 0.316 192 V C 0.524 176.698 176.094 0.132 0.000 1.125 192 V CA -0.956 61.479 62.300 0.224 0.000 1.026 192 V CB 1.337 33.268 31.823 0.180 0.000 1.080 192 V HN 1.246 nan 8.190 nan 0.000 0.444 193 A N 0.465 123.333 122.820 0.079 0.000 2.425 193 A HA 0.473 4.794 4.320 0.000 0.000 0.242 193 A C 0.412 178.063 177.584 0.112 0.000 1.077 193 A CA 0.017 52.120 52.037 0.111 0.000 0.781 193 A CB -0.339 18.699 19.000 0.063 0.000 1.020 193 A HN 1.004 nan 8.150 nan 0.000 0.494 194 Y N 0.578 120.899 120.300 0.034 0.000 2.256 194 Y HA -0.185 4.366 4.550 0.000 0.000 0.288 194 Y C 1.983 177.894 175.900 0.019 0.000 1.155 194 Y CA 2.357 60.475 58.100 0.029 0.000 1.203 194 Y CB 0.053 38.524 38.460 0.019 0.000 0.980 194 Y HN 0.795 nan 8.280 nan 0.000 0.530 195 D N -1.339 119.148 120.400 0.145 0.000 2.325 195 D HA 0.015 4.655 4.640 0.000 0.000 0.234 195 D C 0.040 176.350 176.300 0.017 0.000 1.122 195 D CA 0.153 54.194 54.000 0.070 0.000 0.850 195 D CB -0.313 40.516 40.800 0.048 0.000 0.921 195 D HN 0.032 nan 8.370 nan 0.000 0.513 196 S N 0.669 116.372 115.700 0.005 0.000 2.584 196 S HA 0.054 4.524 4.470 0.000 0.000 0.273 196 S C -0.055 174.523 174.600 -0.036 0.000 1.311 196 S CA -0.669 57.500 58.200 -0.050 0.000 1.034 196 S CB 1.501 64.653 63.200 -0.081 0.000 0.939 196 S HN 0.191 nan 8.310 nan 0.000 0.513 197 D N 2.226 122.579 120.400 -0.078 0.000 2.358 197 D HA 0.037 4.677 4.640 0.000 0.000 0.258 197 D C 1.246 177.519 176.300 -0.045 0.000 1.223 197 D CA -0.361 53.605 54.000 -0.056 0.000 0.886 197 D CB 0.364 41.116 40.800 -0.079 0.000 1.120 197 D HN 0.238 nan 8.370 nan 0.000 0.482 198 I N 3.414 124.003 120.570 0.032 0.000 2.163 198 I HA -0.252 3.918 4.170 0.000 0.000 0.243 198 I C 1.751 177.896 176.117 0.046 0.000 1.085 198 I CA 1.046 62.426 61.300 0.133 0.000 1.347 198 I CB -0.871 37.212 38.000 0.138 0.000 1.044 198 I HN 0.422 nan 8.210 nan 0.000 0.408 199 D N 0.438 120.842 120.400 0.006 0.000 2.144 199 D HA -0.212 4.428 4.640 0.000 0.000 0.199 199 D C 2.218 178.473 176.300 -0.075 0.000 0.984 199 D CA 1.059 55.047 54.000 -0.019 0.000 0.834 199 D CB -0.152 40.639 40.800 -0.015 0.000 0.955 199 D HN 0.465 nan 8.370 nan 0.000 0.465 200 Q N 0.365 120.098 119.800 -0.112 0.000 2.079 200 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 200 Q C 2.210 178.057 176.000 -0.256 0.000 0.974 200 Q CA 0.856 56.559 55.803 -0.166 0.000 0.840 200 Q CB 0.175 28.803 28.738 -0.182 0.000 0.898 200 Q HN 0.070 nan 8.270 nan 0.000 0.430 201 V N 1.434 121.136 119.914 -0.354 0.000 2.287 201 V HA -0.298 3.823 4.120 0.000 0.000 0.248 201 V C 2.251 178.116 176.094 -0.381 0.000 1.053 201 V CA 2.012 63.982 62.300 -0.550 0.000 1.027 201 V CB -0.480 30.773 31.823 -0.950 0.000 0.646 201 V HN 0.349 nan 8.190 nan 0.000 0.447 202 K N -0.406 119.822 120.400 -0.285 0.000 2.063 202 K HA -0.296 4.024 4.320 0.000 0.000 0.208 202 K C 2.260 178.818 176.600 -0.069 0.000 1.048 202 K CA 2.001 58.217 56.287 -0.119 0.000 0.928 202 K CB -0.225 32.273 32.500 -0.003 0.000 0.713 202 K HN 0.391 nan 8.250 nan 0.000 0.442 203 Q N 1.264 121.018 119.800 -0.076 0.000 2.079 203 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 203 Q C 1.852 177.828 176.000 -0.040 0.000 0.974 203 Q CA 1.375 57.148 55.803 -0.049 0.000 0.840 203 Q CB -0.093 28.613 28.738 -0.054 0.000 0.898 203 Q HN 0.302 nan 8.270 nan 0.000 0.430 204 I N -0.297 120.240 120.570 -0.054 0.000 2.202 204 I HA -0.278 3.892 4.170 0.000 0.000 0.242 204 I C 2.081 178.222 176.117 0.041 0.000 1.091 204 I CA 0.916 62.216 61.300 0.001 0.000 1.368 204 I CB -0.316 37.696 38.000 0.020 0.000 1.058 204 I HN 0.213 nan 8.210 nan 0.000 0.410 205 L N -0.018 121.237 121.223 0.054 0.000 2.012 205 L HA -0.240 4.100 4.340 0.000 0.000 0.210 205 L C 2.662 179.527 176.870 -0.008 0.000 1.073 205 L CA 1.741 56.587 54.840 0.010 0.000 0.748 205 L CB -0.967 41.092 42.059 -0.000 0.000 0.891 205 L HN 0.222 nan 8.230 nan 0.000 0.431 206 T N -0.535 114.020 114.554 0.001 0.000 2.759 206 T HA -0.145 4.205 4.350 0.000 0.000 0.269 206 T C 1.684 176.387 174.700 0.006 0.000 1.042 206 T CA 1.350 63.457 62.100 0.011 0.000 1.140 206 T CB -0.218 68.658 68.868 0.014 0.000 0.864 206 T HN 0.283 nan 8.240 nan 0.000 0.455 207 N N 0.712 119.411 118.700 -0.001 0.000 2.459 207 N HA 0.133 4.873 4.740 0.000 0.000 0.181 207 N C 1.735 177.241 175.510 -0.006 0.000 1.046 207 N CA 0.463 53.512 53.050 -0.002 0.000 0.904 207 N CB -0.128 38.356 38.487 -0.005 0.000 0.964 207 N HN 0.425 nan 8.380 nan 0.000 0.444 208 I N 1.112 121.672 120.570 -0.017 0.000 2.193 208 I HA -0.183 3.988 4.170 0.000 0.000 0.240 208 I C 2.202 178.301 176.117 -0.029 0.000 1.084 208 I CA 0.790 62.069 61.300 -0.036 0.000 1.365 208 I CB -0.178 37.774 38.000 -0.081 0.000 1.064 208 I HN 0.048 nan 8.210 nan 0.000 0.410 209 I N -1.591 118.966 120.570 -0.022 0.000 2.439 209 I HA -0.199 3.971 4.170 0.000 0.000 0.251 209 I C 2.413 178.545 176.117 0.026 0.000 1.139 209 I CA 1.174 62.479 61.300 0.009 0.000 1.438 209 I CB -0.578 37.442 38.000 0.034 0.000 1.085 209 I HN 0.203 nan 8.210 nan 0.000 0.427 210 Q N 1.742 121.554 119.800 0.020 0.000 2.135 210 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 210 Q C 2.547 178.559 176.000 0.020 0.000 0.981 210 Q CA 2.307 58.124 55.803 0.023 0.000 0.856 210 Q CB -0.220 28.528 28.738 0.017 0.000 0.902 210 Q HN 0.815 nan 8.270 nan 0.000 0.425 211 S N -0.694 115.014 115.700 0.013 0.000 2.486 211 S HA -0.005 4.465 4.470 0.000 0.000 0.220 211 S C 0.772 175.382 174.600 0.016 0.000 1.011 211 S CA -0.111 58.096 58.200 0.012 0.000 0.921 211 S CB 0.133 63.336 63.200 0.005 0.000 0.785 211 S HN 0.096 nan 8.310 nan 0.000 0.517 212 E N 2.653 122.864 120.200 0.018 0.000 2.292 212 E HA 0.109 4.459 4.350 0.000 0.000 0.265 212 E C 0.021 176.643 176.600 0.037 0.000 1.093 212 E CA -0.018 56.398 56.400 0.027 0.000 0.922 212 E CB 0.236 29.954 29.700 0.030 0.000 1.001 212 E HN 0.148 nan 8.360 nan 0.000 0.444 213 D N 4.390 124.811 120.400 0.035 0.000 2.178 213 D HA -0.112 4.529 4.640 0.000 0.000 0.202 213 D C 1.147 177.475 176.300 0.046 0.000 0.974 213 D CA 0.897 54.919 54.000 0.037 0.000 0.841 213 D CB 0.087 40.906 40.800 0.031 0.000 0.953 213 D HN 0.465 nan 8.370 nan 0.000 0.478 214 R N 0.002 120.533 120.500 0.052 0.000 2.280 214 R HA 0.119 4.459 4.340 0.000 0.000 0.207 214 R C 0.677 177.023 176.300 0.076 0.000 1.043 214 R CA 0.125 56.261 56.100 0.060 0.000 1.006 214 R CB 0.140 30.477 30.300 0.061 0.000 0.885 214 R HN 0.181 nan 8.270 nan 0.000 0.467 215 I N 2.099 122.717 120.570 0.081 0.000 2.396 215 I HA -0.000 4.170 4.170 0.000 0.000 0.289 215 I C -0.247 175.931 176.117 0.101 0.000 1.056 215 I CA -0.517 60.845 61.300 0.104 0.000 1.365 215 I CB 0.899 38.961 38.000 0.104 0.000 1.407 215 I HN -0.071 nan 8.210 nan 0.000 0.509 216 L N 9.172 130.471 121.223 0.126 0.000 2.530 216 L HA 0.041 4.381 4.340 0.000 0.000 0.273 216 L C 1.437 178.361 176.870 0.090 0.000 1.141 216 L CA 0.417 55.317 54.840 0.101 0.000 0.905 216 L CB 0.068 42.191 42.059 0.107 0.000 1.202 216 L HN 0.474 nan 8.230 nan 0.000 0.473 217 K N 1.758 122.194 120.400 0.060 0.000 2.365 217 K HA -0.024 4.296 4.320 0.000 0.000 0.197 217 K C 0.862 177.482 176.600 0.033 0.000 1.042 217 K CA 0.439 56.757 56.287 0.052 0.000 0.987 217 K CB 0.060 32.584 32.500 0.040 0.000 0.779 217 K HN 0.694 nan 8.250 nan 0.000 0.484 218 D N 0.675 121.084 120.400 0.015 0.000 2.340 218 D HA -0.040 4.600 4.640 0.000 0.000 0.220 218 D C 0.542 176.818 176.300 -0.039 0.000 1.039 218 D CA 0.098 54.092 54.000 -0.010 0.000 0.866 218 D CB 0.233 41.022 40.800 -0.018 0.000 0.913 218 D HN 0.014 nan 8.370 nan 0.000 0.523 219 R N 0.122 120.602 120.500 -0.033 0.000 3.006 219 R HA 0.337 4.677 4.340 0.000 0.000 0.235 219 R C 0.055 176.363 176.300 0.014 0.000 1.362 219 R CA -0.978 55.061 56.100 -0.103 0.000 1.067 219 R CB 0.811 30.955 30.300 -0.260 0.000 1.396 219 R HN 0.019 nan 8.270 nan 0.000 0.504 220 E N 1.070 121.285 120.200 0.026 0.000 2.760 220 E HA -0.163 4.187 4.350 0.000 0.000 0.268 220 E C -0.659 176.089 176.600 0.247 0.000 0.935 220 E CA 0.909 57.425 56.400 0.192 0.000 0.960 220 E CB 0.408 30.330 29.700 0.370 0.000 0.931 220 E HN 0.294 nan 8.360 nan 0.000 0.483 221 M N 3.978 123.678 119.600 0.166 0.000 2.850 221 M HA 0.114 4.594 4.480 0.000 0.000 0.288 221 M C -1.194 175.179 176.300 0.122 0.000 1.450 221 M CA -0.219 55.168 55.300 0.146 0.000 0.555 221 M CB 1.438 34.104 32.600 0.111 0.000 1.507 221 M HN 0.277 nan 8.290 nan 0.000 0.415 222 T N 1.233 115.866 114.554 0.132 0.000 2.729 222 T HA 0.413 4.763 4.350 0.000 0.000 0.296 222 T C -0.143 174.631 174.700 0.123 0.000 0.928 222 T CA -0.185 61.985 62.100 0.116 0.000 1.045 222 T CB 0.942 69.877 68.868 0.113 0.000 0.902 222 T HN 0.172 nan 8.240 nan 0.000 0.500 223 V N 5.837 125.821 119.914 0.118 0.000 2.376 223 V HA 0.615 4.735 4.120 0.000 0.000 0.287 223 V C 0.123 176.318 176.094 0.169 0.000 1.015 223 V CA -0.672 61.712 62.300 0.140 0.000 0.834 223 V CB 1.277 33.162 31.823 0.103 0.000 1.001 223 V HN 0.743 nan 8.190 nan 0.000 0.428 224 R N 2.870 123.505 120.500 0.225 0.000 2.629 224 R HA 0.491 4.831 4.340 0.000 0.000 0.266 224 R C -1.488 174.920 176.300 0.181 0.000 1.051 224 R CA -1.021 55.203 56.100 0.207 0.000 0.895 224 R CB 2.171 32.535 30.300 0.106 0.000 1.246 224 R HN 0.585 nan 8.270 nan 0.000 0.459 225 L N 2.622 123.851 121.223 0.010 0.000 2.500 225 L HA 0.169 4.509 4.340 0.000 0.000 0.272 225 L C 0.277 177.001 176.870 -0.243 0.000 1.149 225 L CA 0.779 55.344 54.840 -0.459 0.000 0.897 225 L CB 0.383 42.180 42.059 -0.436 0.000 1.178 225 L HN 0.697 nan 8.230 nan 0.000 0.473 226 N N 2.982 121.534 118.700 -0.246 0.000 2.516 226 N HA 0.104 4.844 4.740 0.000 0.000 0.197 226 N C -0.553 174.895 175.510 -0.103 0.000 1.064 226 N CA 0.391 53.375 53.050 -0.110 0.000 0.866 226 N CB 0.472 38.933 38.487 -0.044 0.000 1.255 226 N HN 0.737 nan 8.380 nan 0.000 0.447 227 E N 0.399 120.514 120.200 -0.141 0.000 2.274 227 E HA 0.233 4.584 4.350 0.000 0.000 0.269 227 E C -1.316 175.211 176.600 -0.121 0.000 0.891 227 E CA -0.484 55.861 56.400 -0.090 0.000 0.784 227 E CB 1.004 30.679 29.700 -0.041 0.000 1.225 227 E HN 0.096 nan 8.360 nan 0.000 0.412 228 L N 4.342 125.520 121.223 -0.076 0.000 2.385 228 L HA 0.403 4.743 4.340 0.000 0.000 0.281 228 L C 0.765 177.678 176.870 0.072 0.000 1.106 228 L CA -0.167 54.655 54.840 -0.030 0.000 0.856 228 L CB 0.570 42.653 42.059 0.038 0.000 1.186 228 L HN 0.607 nan 8.230 nan 0.000 0.453 229 G N 1.375 110.245 108.800 0.117 0.000 2.753 229 G HA2 0.520 4.480 3.960 0.000 0.000 0.285 229 G HA3 0.520 4.480 3.960 0.000 0.000 0.285 229 G C 0.736 175.760 174.900 0.207 0.000 1.344 229 G CA 0.150 45.331 45.100 0.136 0.000 1.050 229 G HN 0.639 nan 8.290 nan 0.000 0.532 230 A N -0.541 122.365 122.820 0.142 0.000 1.845 230 A HA 0.099 4.419 4.320 0.000 0.000 0.215 230 A C 1.953 179.613 177.584 0.126 0.000 1.195 230 A CA 2.506 54.609 52.037 0.110 0.000 0.616 230 A CB -0.408 18.642 19.000 0.083 0.000 0.832 230 A HN 0.787 nan 8.150 nan 0.000 0.443 231 S N -1.379 114.426 115.700 0.175 0.000 2.900 231 S HA 0.347 4.818 4.470 0.000 0.000 0.253 231 S C -0.176 174.604 174.600 0.300 0.000 1.029 231 S CA 0.186 58.497 58.200 0.185 0.000 1.096 231 S CB 0.273 63.552 63.200 0.131 0.000 1.067 231 S HN 0.877 nan 8.310 nan 0.000 0.610 232 S N 0.591 116.499 115.700 0.348 0.000 2.537 232 S HA 0.671 5.141 4.470 0.000 0.000 0.270 232 S C -0.893 173.710 174.600 0.005 0.000 1.142 232 S CA -0.804 57.528 58.200 0.221 0.000 0.870 232 S CB 0.965 64.265 63.200 0.167 0.000 1.112 232 S HN 0.216 nan 8.310 nan 0.000 0.466 233 I N 2.673 123.096 120.570 -0.244 0.000 2.441 233 I HA 0.250 4.420 4.170 0.000 0.000 0.287 233 I C -0.505 175.531 176.117 -0.137 0.000 1.049 233 I CA -0.371 60.699 61.300 -0.383 0.000 1.381 233 I CB 0.591 38.325 38.000 -0.444 0.000 1.409 233 I HN 0.583 nan 8.210 nan 0.000 0.523 234 N N 7.212 125.793 118.700 -0.199 0.000 2.446 234 N HA 0.378 5.118 4.740 0.000 0.000 0.265 234 N C -1.027 174.368 175.510 -0.191 0.000 0.975 234 N CA -0.318 52.694 53.050 -0.064 0.000 0.928 234 N CB 1.199 39.674 38.487 -0.019 0.000 1.160 234 N HN 0.247 nan 8.380 nan 0.000 0.495 235 F N 0.495 120.481 119.950 0.059 0.000 2.399 235 F HA 0.374 4.901 4.527 0.000 0.000 0.334 235 F C 0.725 176.571 175.800 0.077 0.000 1.097 235 F CA -0.851 57.189 58.000 0.066 0.000 1.076 235 F CB 1.418 40.475 39.000 0.095 0.000 1.162 235 F HN 0.008 nan 8.300 nan 0.000 0.495 236 V N 5.135 125.181 119.914 0.221 0.000 2.398 236 V HA 0.640 4.761 4.120 0.000 0.000 0.286 236 V C -1.073 175.139 176.094 0.197 0.000 1.026 236 V CA -0.516 61.888 62.300 0.173 0.000 0.868 236 V CB 1.631 33.513 31.823 0.099 0.000 0.982 236 V HN 0.508 nan 8.190 nan 0.000 0.443 237 V N 7.890 127.934 119.914 0.217 0.000 2.448 237 V HA 0.645 4.765 4.120 0.000 0.000 0.295 237 V C -0.155 176.062 176.094 0.206 0.000 1.025 237 V CA -0.697 61.739 62.300 0.227 0.000 0.859 237 V CB 1.951 33.929 31.823 0.258 0.000 0.988 237 V HN 0.887 nan 8.190 nan 0.000 0.431 238 R N 3.247 123.828 120.500 0.134 0.000 2.502 238 R HA 0.785 5.125 4.340 0.000 0.000 0.300 238 R C -1.333 175.006 176.300 0.065 0.000 0.984 238 R CA -0.556 55.565 56.100 0.036 0.000 0.882 238 R CB 2.308 32.614 30.300 0.010 0.000 1.180 238 R HN 0.651 nan 8.270 nan 0.000 0.444 239 V N -0.791 119.124 119.914 0.001 0.000 2.888 239 V HA 0.662 4.782 4.120 0.000 0.000 0.309 239 V C -1.265 174.825 176.094 -0.007 0.000 1.114 239 V CA -1.233 61.125 62.300 0.097 0.000 0.940 239 V CB 1.689 33.609 31.823 0.162 0.000 1.021 239 V HN 0.640 nan 8.190 nan 0.000 0.426 240 W N 1.833 123.156 121.300 0.039 0.000 2.449 240 W HA 0.825 5.486 4.660 0.000 0.000 0.331 240 W C 0.419 176.956 176.519 0.029 0.000 1.119 240 W CA 0.109 57.469 57.345 0.025 0.000 1.240 240 W CB 2.060 31.532 29.460 0.020 0.000 1.251 240 W HN 0.843 nan 8.180 nan 0.000 0.576 241 S N 1.239 117.091 115.700 0.255 0.000 2.638 241 S HA 0.349 4.819 4.470 0.000 0.000 0.274 241 S C -0.744 173.947 174.600 0.151 0.000 1.157 241 S CA -1.195 57.100 58.200 0.159 0.000 0.826 241 S CB 1.198 64.453 63.200 0.091 0.000 1.139 241 S HN 0.352 nan 8.310 nan 0.000 0.474 242 N N 1.246 120.010 118.700 0.106 0.000 2.416 242 N HA 0.091 4.831 4.740 0.000 0.000 0.246 242 N C 1.208 176.761 175.510 0.073 0.000 1.260 242 N CA 0.063 53.167 53.050 0.089 0.000 0.897 242 N CB 0.620 39.145 38.487 0.064 0.000 1.110 242 N HN 0.572 nan 8.380 nan 0.000 0.439 243 S N 0.950 116.693 115.700 0.071 0.000 2.383 243 S HA -0.104 4.366 4.470 0.000 0.000 0.229 243 S C 1.833 176.443 174.600 0.017 0.000 1.030 243 S CA 1.717 59.948 58.200 0.052 0.000 1.002 243 S CB -0.450 62.791 63.200 0.067 0.000 0.829 243 S HN 0.731 nan 8.310 nan 0.000 0.467 244 G N 0.981 109.795 108.800 0.022 0.000 2.418 244 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 244 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 244 G C 1.123 176.023 174.900 -0.000 0.000 1.158 244 G CA 1.093 46.198 45.100 0.007 0.000 0.771 244 G HN 0.508 nan 8.290 nan 0.000 0.545 245 D N 0.070 120.479 120.400 0.016 0.000 2.269 245 D HA -0.029 4.611 4.640 0.000 0.000 0.208 245 D C 2.386 178.684 176.300 -0.003 0.000 0.963 245 D CA 0.051 54.063 54.000 0.021 0.000 0.864 245 D CB -0.129 40.696 40.800 0.042 0.000 0.936 245 D HN 0.283 nan 8.370 nan 0.000 0.505 246 L N 0.738 121.944 121.223 -0.028 0.000 2.034 246 L HA -0.342 3.998 4.340 0.000 0.000 0.217 246 L C 2.379 179.172 176.870 -0.128 0.000 1.077 246 L CA 1.706 56.505 54.840 -0.069 0.000 0.769 246 L CB -0.055 41.948 42.059 -0.095 0.000 0.890 246 L HN -0.052 nan 8.230 nan 0.000 0.435 247 Q N -0.051 119.629 119.800 -0.200 0.000 2.046 247 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 247 Q C 1.897 177.696 176.000 -0.336 0.000 0.975 247 Q CA 2.361 57.920 55.803 -0.407 0.000 0.836 247 Q CB -0.245 28.218 28.738 -0.458 0.000 0.896 247 Q HN 0.580 nan 8.270 nan 0.000 0.428 248 N N -1.108 117.556 118.700 -0.060 0.000 2.244 248 N HA -0.086 4.654 4.740 0.000 0.000 0.183 248 N C 1.530 177.139 175.510 0.166 0.000 1.016 248 N CA 1.147 54.293 53.050 0.161 0.000 0.866 248 N CB -0.015 38.571 38.487 0.166 0.000 0.980 248 N HN 0.040 nan 8.380 nan 0.000 0.430 249 V N 0.245 120.220 119.914 0.102 0.000 2.343 249 V HA -0.263 3.857 4.120 0.000 0.000 0.247 249 V C 1.781 178.001 176.094 0.210 0.000 1.051 249 V CA 1.494 63.873 62.300 0.131 0.000 1.036 249 V CB -0.663 31.224 31.823 0.106 0.000 0.654 249 V HN 0.380 nan 8.190 nan 0.000 0.451 250 Y N -0.551 119.780 120.300 0.050 0.000 2.097 250 Y HA -0.279 4.272 4.550 0.000 0.000 0.282 250 Y C 2.389 178.438 175.900 0.248 0.000 1.152 250 Y CA 2.192 60.385 58.100 0.155 0.000 1.136 250 Y CB -0.259 38.087 38.460 -0.191 0.000 0.975 250 Y HN 0.215 nan 8.280 nan 0.000 0.498 251 W N 1.284 122.799 121.300 0.358 0.000 2.358 251 W HA -0.206 4.454 4.660 0.000 0.000 0.303 251 W C 2.228 178.771 176.519 0.041 0.000 1.208 251 W CA 1.525 58.996 57.345 0.210 0.000 1.274 251 W CB -1.044 28.506 29.460 0.151 0.000 1.138 251 W HN 0.282 nan 8.180 nan 0.000 0.515 252 D N -0.299 120.269 120.400 0.280 0.000 2.117 252 D HA -0.126 4.514 4.640 0.000 0.000 0.198 252 D C 2.207 178.509 176.300 0.004 0.000 0.982 252 D CA 1.421 55.493 54.000 0.120 0.000 0.828 252 D CB -0.297 40.568 40.800 0.109 0.000 0.967 252 D HN -0.044 nan 8.370 nan 0.000 0.464 253 V N 1.345 121.230 119.914 -0.047 0.000 2.626 253 V HA -0.184 3.936 4.120 0.000 0.000 0.252 253 V C 2.270 178.113 176.094 -0.419 0.000 1.067 253 V CA 0.780 62.930 62.300 -0.250 0.000 1.081 253 V CB -0.213 31.392 31.823 -0.364 0.000 0.686 253 V HN 0.110 nan 8.190 nan 0.000 0.468 254 L N 0.490 121.512 121.223 -0.334 0.000 2.034 254 L HA -0.054 4.287 4.340 0.000 0.000 0.203 254 L C 2.457 179.206 176.870 -0.203 0.000 1.074 254 L CA 2.295 56.931 54.840 -0.339 0.000 0.748 254 L CB -0.913 41.016 42.059 -0.217 0.000 0.905 254 L HN 0.411 nan 8.230 nan 0.000 0.439 255 E N -0.572 119.575 120.200 -0.088 0.000 2.136 255 E HA -0.380 3.970 4.350 0.000 0.000 0.202 255 E C 2.341 178.894 176.600 -0.078 0.000 1.019 255 E CA 1.924 58.287 56.400 -0.062 0.000 0.819 255 E CB -0.108 29.577 29.700 -0.024 0.000 0.739 255 E HN 0.352 nan 8.360 nan 0.000 0.458 256 R N 0.315 120.753 120.500 -0.103 0.000 2.070 256 R HA -0.093 4.247 4.340 0.000 0.000 0.232 256 R C 2.436 178.661 176.300 -0.124 0.000 1.138 256 R CA 1.892 57.934 56.100 -0.097 0.000 0.936 256 R CB -0.464 29.770 30.300 -0.109 0.000 0.839 256 R HN 0.272 nan 8.270 nan 0.000 0.429 257 I N 0.839 121.261 120.570 -0.248 0.000 2.145 257 I HA -0.384 3.786 4.170 0.000 0.000 0.244 257 I C 2.325 178.303 176.117 -0.231 0.000 1.075 257 I CA 1.803 62.870 61.300 -0.389 0.000 1.332 257 I CB -0.425 37.201 38.000 -0.623 0.000 1.033 257 I HN 0.217 nan 8.210 nan 0.000 0.410 258 K N 1.490 121.826 120.400 -0.106 0.000 2.032 258 K HA -0.192 4.128 4.320 0.000 0.000 0.209 258 K C 2.132 178.836 176.600 0.173 0.000 1.048 258 K CA 1.694 58.056 56.287 0.124 0.000 0.927 258 K CB -0.300 32.176 32.500 -0.039 0.000 0.712 258 K HN 0.163 nan 8.250 nan 0.000 0.441 259 R N 0.228 120.768 120.500 0.066 0.000 2.070 259 R HA -0.071 4.269 4.340 0.000 0.000 0.233 259 R C 2.347 178.698 176.300 0.084 0.000 1.137 259 R CA 1.623 57.761 56.100 0.063 0.000 0.945 259 R CB -0.339 29.974 30.300 0.023 0.000 0.845 259 R HN 0.314 nan 8.270 nan 0.000 0.430 260 E N 0.239 120.492 120.200 0.089 0.000 2.051 260 E HA -0.180 4.170 4.350 0.000 0.000 0.192 260 E C 1.965 178.673 176.600 0.181 0.000 0.991 260 E CA 1.149 57.617 56.400 0.115 0.000 0.799 260 E CB -0.269 29.506 29.700 0.125 0.000 0.748 260 E HN 0.199 nan 8.360 nan 0.000 0.449 261 F N 2.041 121.951 119.950 -0.066 0.000 2.126 261 F HA -0.184 4.343 4.527 0.000 0.000 0.299 261 F C 2.088 177.772 175.800 -0.193 0.000 1.096 261 F CA 1.227 59.121 58.000 -0.177 0.000 1.255 261 F CB -0.643 38.178 39.000 -0.299 0.000 0.997 261 F HN -0.019 nan 8.300 nan 0.000 0.479 262 D N -0.301 120.153 120.400 0.090 0.000 2.084 262 D HA -0.105 4.535 4.640 0.000 0.000 0.196 262 D C 2.354 178.649 176.300 -0.009 0.000 0.985 262 D CA 1.555 55.567 54.000 0.021 0.000 0.826 262 D CB -0.681 40.163 40.800 0.073 0.000 0.978 262 D HN 0.179 nan 8.370 nan 0.000 0.456 263 A N 0.432 123.258 122.820 0.010 0.000 2.015 263 A HA 0.053 4.373 4.320 0.000 0.000 0.219 263 A C 2.102 179.665 177.584 -0.035 0.000 1.163 263 A CA 1.808 53.840 52.037 -0.008 0.000 0.646 263 A CB -0.386 18.616 19.000 0.003 0.000 0.806 263 A HN 0.225 nan 8.150 nan 0.000 0.448 264 A N -2.173 120.614 122.820 -0.056 0.000 2.195 264 A HA 0.433 4.753 4.320 0.000 0.000 0.210 264 A C 1.718 179.219 177.584 -0.137 0.000 1.165 264 A CA 1.173 53.150 52.037 -0.100 0.000 0.806 264 A CB -0.548 18.372 19.000 -0.133 0.000 0.847 264 A HN 1.799 nan 8.150 nan 0.000 0.482 265 G N -0.900 107.818 108.800 -0.137 0.000 2.144 265 G HA2 -0.176 3.785 3.960 0.000 0.000 0.218 265 G HA3 -0.176 3.785 3.960 0.000 0.000 0.218 265 G C 0.045 174.823 174.900 -0.203 0.000 0.988 265 G CA 0.090 45.105 45.100 -0.141 0.000 0.659 265 G HN 0.403 nan 8.290 nan 0.000 0.522 266 I N 1.492 121.877 120.570 -0.309 0.000 2.395 266 I HA 0.440 4.610 4.170 0.000 0.000 0.289 266 I C 0.565 176.436 176.117 -0.409 0.000 1.023 266 I CA -0.229 60.819 61.300 -0.419 0.000 1.350 266 I CB 1.688 39.221 38.000 -0.778 0.000 1.409 266 I HN 0.131 nan 8.210 nan 0.000 0.507 267 S N 6.306 121.819 115.700 -0.312 0.000 2.442 267 S HA 0.504 4.974 4.470 0.000 0.000 0.297 267 S C -0.497 173.966 174.600 -0.229 0.000 1.131 267 S CA -0.605 57.437 58.200 -0.264 0.000 1.092 267 S CB 0.262 63.382 63.200 -0.133 0.000 0.998 267 S HN 0.297 nan 8.310 nan 0.000 0.478 268 F N 6.513 126.472 119.950 0.015 0.000 2.466 268 F HA 0.298 4.826 4.527 0.000 0.000 0.363 268 F C -1.380 174.367 175.800 -0.087 0.000 1.109 268 F CA -1.585 56.420 58.000 0.010 0.000 1.161 268 F CB 0.454 39.453 39.000 -0.001 0.000 1.117 268 F HN 0.396 nan 8.300 nan 0.000 0.539 269 P HA 0.139 nan 4.420 nan 0.000 0.282 269 P C -0.986 176.353 177.300 0.066 0.000 1.249 269 P CA -0.353 62.773 63.100 0.043 0.000 0.806 269 P CB 0.819 32.589 31.700 0.117 0.000 0.984 270 Y N 1.640 122.009 120.300 0.116 0.000 2.296 270 Y HA 0.236 4.786 4.550 0.000 0.000 0.343 270 Y C -1.415 174.534 175.900 0.083 0.000 1.292 270 Y CA -2.018 56.137 58.100 0.091 0.000 1.490 270 Y CB -1.299 37.204 38.460 0.072 0.000 1.359 270 Y HN 0.307 nan 8.280 nan 0.000 0.599 271 P HA 0.053 nan 4.420 nan 0.000 0.268 271 P C -0.705 176.674 177.300 0.131 0.000 1.204 271 P CA -0.035 63.158 63.100 0.155 0.000 0.768 271 P CB 0.550 32.316 31.700 0.110 0.000 0.842 272 Q N 1.883 121.743 119.800 0.099 0.000 2.195 272 Q HA 0.775 5.115 4.340 0.000 0.000 0.250 272 Q C -0.470 175.557 176.000 0.045 0.000 0.988 272 Q CA -0.602 55.243 55.803 0.071 0.000 0.911 272 Q CB 1.884 30.652 28.738 0.050 0.000 1.258 272 Q HN 0.411 nan 8.270 nan 0.000 0.475 273 M N 1.135 120.754 119.600 0.031 0.000 2.362 273 M HA 0.207 4.688 4.480 0.000 0.000 0.242 273 M C -2.246 174.061 176.300 0.012 0.000 0.995 273 M CA -0.217 55.098 55.300 0.025 0.000 0.904 273 M CB 1.606 34.229 32.600 0.038 0.000 2.202 273 M HN 0.270 nan 8.290 nan 0.000 0.464 274 D N 3.846 124.245 120.400 -0.003 0.000 2.313 274 D HA 0.484 5.124 4.640 0.000 0.000 0.239 274 D C -0.729 175.573 176.300 0.002 0.000 1.142 274 D CA 0.113 54.103 54.000 -0.017 0.000 0.847 274 D CB 1.610 42.390 40.800 -0.034 0.000 1.082 274 D HN 0.422 nan 8.370 nan 0.000 0.480 275 V N 3.735 123.653 119.914 0.006 0.000 2.483 275 V HA 0.308 4.429 4.120 0.000 0.000 0.295 275 V C 0.176 176.285 176.094 0.025 0.000 1.035 275 V CA -0.851 61.492 62.300 0.073 0.000 0.896 275 V CB 1.549 33.489 31.823 0.196 0.000 0.986 275 V HN 0.406 nan 8.190 nan 0.000 0.447 276 N N 4.970 123.731 118.700 0.103 0.000 2.626 276 N HA 0.393 5.133 4.740 0.000 0.000 0.242 276 N C -0.564 175.083 175.510 0.229 0.000 1.005 276 N CA -0.213 52.881 53.050 0.073 0.000 0.905 276 N CB 1.137 39.646 38.487 0.037 0.000 1.128 276 N HN 0.532 nan 8.380 nan 0.000 0.512 277 F N 1.275 121.224 119.950 -0.000 0.000 2.553 277 F HA 0.046 4.573 4.527 0.000 0.000 0.356 277 F C 1.018 176.818 175.800 -0.000 0.000 1.142 277 F CA -0.076 57.924 58.000 0.000 0.000 1.322 277 F CB 0.783 39.783 39.000 0.000 0.000 1.126 277 F HN 0.065 nan 8.300 nan 0.000 0.599 278 K N 3.285 123.779 120.400 0.157 0.000 2.716 278 K HA 0.189 4.509 4.320 0.000 0.000 0.249 278 K C -0.799 175.812 176.600 0.018 0.000 1.004 278 K CA -0.825 55.508 56.287 0.077 0.000 0.968 278 K CB 1.347 33.879 32.500 0.052 0.000 1.214 278 K HN 0.442 nan 8.250 nan 0.000 0.476 279 R N 1.349 121.861 120.500 0.020 0.000 2.638 279 R HA 0.090 4.430 4.340 0.000 0.000 0.268 279 R C 0.084 176.383 176.300 -0.002 0.000 1.006 279 R CA 0.071 56.168 56.100 -0.004 0.000 1.088 279 R CB 0.678 30.984 30.300 0.009 0.000 0.950 279 R HN 0.283 nan 8.270 nan 0.000 0.419 280 V N 0.743 120.650 119.914 -0.012 0.000 3.182 280 V HA 0.843 4.963 4.120 0.000 0.000 0.311 280 V C -0.255 175.835 176.094 -0.007 0.000 1.221 280 V CA 0.148 62.444 62.300 -0.007 0.000 1.060 280 V CB 1.997 33.814 31.823 -0.010 0.000 1.164 280 V HN 0.969 nan 8.190 nan 0.000 0.466 281 K N 0.000 120.397 120.400 -0.005 0.000 2.780 281 K HA 0.000 4.320 4.320 0.000 0.000 0.191 281 K CA 0.000 nan 56.287 nan 0.000 0.838 281 K CB 0.000 nan 32.500 nan 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543