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_A 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 0.000 176.846 176.870 -0.041 0.000 1.165 25 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 25 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 26 S N -0.557 115.173 115.700 0.050 0.000 2.561 26 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 26 S C 1.315 175.968 174.600 0.089 0.000 0.977 26 S CA 0.606 58.836 58.200 0.049 0.000 0.926 26 S CB -0.274 62.962 63.200 0.060 0.000 0.769 26 S HN 0.690 nan 8.310 nan 0.000 0.533 27 Y N 0.250 120.551 120.300 0.003 0.000 2.461 27 Y HA 0.663 5.213 4.550 -0.000 0.000 0.277 27 Y C 1.346 177.248 175.900 0.003 0.000 1.182 27 Y CA -0.270 57.832 58.100 0.003 0.000 1.276 27 Y CB -0.339 38.123 38.460 0.003 0.000 1.087 27 Y HN 0.136 nan 8.280 nan 0.000 0.519 28 A N 0.026 122.649 122.820 -0.330 0.000 2.337 28 A HA 0.276 4.596 4.320 -0.000 0.000 0.227 28 A C 1.605 179.121 177.584 -0.112 0.000 1.259 28 A CA 0.510 52.382 52.037 -0.276 0.000 0.870 28 A CB -0.636 18.188 19.000 -0.293 0.000 0.927 28 A HN 0.414 nan 8.150 nan 0.000 0.497 29 V N -0.127 119.755 119.914 -0.054 0.000 2.878 29 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 29 V C 1.924 178.015 176.094 -0.004 0.000 1.075 29 V CA 1.916 64.204 62.300 -0.019 0.000 1.096 29 V CB -0.546 31.277 31.823 0.001 0.000 0.724 29 V HN 0.645 nan 8.190 nan 0.000 0.467 30 N N 0.238 118.945 118.700 0.010 0.000 2.289 30 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 30 N C 1.648 177.164 175.510 0.011 0.000 1.016 30 N CA 1.475 54.540 53.050 0.024 0.000 0.872 30 N CB -0.185 38.336 38.487 0.057 0.000 0.973 30 N HN 0.440 nan 8.380 nan 0.000 0.433 31 I N -0.262 120.302 120.570 -0.010 0.000 2.226 31 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 31 I C 1.662 177.774 176.117 -0.008 0.000 1.100 31 I CA 0.962 62.254 61.300 -0.014 0.000 1.374 31 I CB -0.189 37.789 38.000 -0.036 0.000 1.057 31 I HN 0.024 nan 8.210 nan 0.000 0.413 32 V N 0.990 120.897 119.914 -0.012 0.000 2.427 32 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 32 V C 2.671 178.766 176.094 0.002 0.000 1.051 32 V CA 1.835 64.131 62.300 -0.006 0.000 1.048 32 V CB -0.942 30.876 31.823 -0.009 0.000 0.666 32 V HN 0.481 nan 8.190 nan 0.000 0.456 33 A N 0.044 122.867 122.820 0.005 0.000 1.933 33 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 33 A C 2.439 180.031 177.584 0.014 0.000 1.175 33 A CA 1.914 53.957 52.037 0.011 0.000 0.628 33 A CB -0.703 18.305 19.000 0.014 0.000 0.814 33 A HN 0.554 nan 8.150 nan 0.000 0.444 34 A N 0.075 122.904 122.820 0.014 0.000 1.883 34 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 34 A C 2.172 179.765 177.584 0.016 0.000 1.186 34 A CA 1.576 53.623 52.037 0.017 0.000 0.624 34 A CB -0.646 18.364 19.000 0.017 0.000 0.822 34 A HN 0.484 nan 8.150 nan 0.000 0.444 35 L N -0.881 120.349 121.223 0.011 0.000 1.994 35 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 35 L C 3.166 180.044 176.870 0.013 0.000 1.071 35 L CA 1.262 56.109 54.840 0.011 0.000 0.745 35 L CB -0.932 41.130 42.059 0.006 0.000 0.892 35 L HN 0.459 nan 8.230 nan 0.000 0.431 36 A N 0.469 123.296 122.820 0.011 0.000 1.903 36 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 36 A C 2.244 179.838 177.584 0.016 0.000 1.191 36 A CA 1.933 53.977 52.037 0.012 0.000 0.638 36 A CB -0.811 18.195 19.000 0.010 0.000 0.823 36 A HN 0.375 nan 8.150 nan 0.000 0.451 37 I N -0.511 120.071 120.570 0.019 0.000 2.286 37 I HA -0.255 3.914 4.170 -0.000 0.000 0.248 37 I C 2.351 178.485 176.117 0.029 0.000 1.115 37 I CA 1.381 62.695 61.300 0.024 0.000 1.392 37 I CB -0.283 37.734 38.000 0.027 0.000 1.065 37 I HN 0.370 nan 8.210 nan 0.000 0.418 38 I N 0.626 121.212 120.570 0.027 0.000 2.202 38 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 38 I C 2.434 178.568 176.117 0.028 0.000 1.091 38 I CA 1.580 62.898 61.300 0.029 0.000 1.368 38 I CB -0.185 37.830 38.000 0.025 0.000 1.058 38 I HN 0.143 nan 8.210 nan 0.000 0.410 39 I N -0.029 120.555 120.570 0.022 0.000 2.163 39 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 39 I C 2.557 178.687 176.117 0.021 0.000 1.081 39 I CA 1.143 62.455 61.300 0.020 0.000 1.353 39 I CB -0.476 37.533 38.000 0.015 0.000 1.054 39 I HN -0.005 nan 8.210 nan 0.000 0.407 40 V N 1.321 121.247 119.914 0.020 0.000 2.332 40 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 40 V C 2.595 178.704 176.094 0.025 0.000 1.055 40 V CA 2.294 64.606 62.300 0.019 0.000 1.038 40 V CB -1.440 30.394 31.823 0.017 0.000 0.651 40 V HN 0.601 nan 8.190 nan 0.000 0.450 41 G N -0.642 108.177 108.800 0.032 0.000 2.421 41 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 41 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 41 G C 1.630 176.555 174.900 0.043 0.000 1.171 41 G CA 0.901 46.027 45.100 0.044 0.000 0.775 41 G HN 0.444 nan 8.290 nan 0.000 0.543 42 L N 0.137 121.383 121.223 0.038 0.000 2.042 42 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 42 L C 2.865 179.751 176.870 0.027 0.000 1.076 42 L CA 0.931 55.793 54.840 0.037 0.000 0.749 42 L CB -0.198 41.882 42.059 0.036 0.000 0.893 42 L HN 0.218 nan 8.230 nan 0.000 0.432 43 I N -0.838 119.746 120.570 0.022 0.000 2.202 43 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 43 I C 2.449 178.574 176.117 0.014 0.000 1.091 43 I CA 1.406 62.715 61.300 0.015 0.000 1.368 43 I CB -0.159 37.849 38.000 0.013 0.000 1.058 43 I HN 0.213 nan 8.210 nan 0.000 0.410 44 I N 0.705 121.286 120.570 0.018 0.000 2.286 44 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 44 I C 2.642 178.770 176.117 0.018 0.000 1.115 44 I CA 1.436 62.747 61.300 0.018 0.000 1.392 44 I CB -0.025 37.989 38.000 0.023 0.000 1.065 44 I HN 0.189 nan 8.210 nan 0.000 0.418 45 A N 0.460 123.295 122.820 0.024 0.000 1.855 45 A HA -0.195 4.124 4.320 -0.000 0.000 0.215 45 A C 2.354 179.934 177.584 -0.007 0.000 1.191 45 A CA 1.316 53.364 52.037 0.017 0.000 0.613 45 A CB -0.595 18.422 19.000 0.029 0.000 0.829 45 A HN 0.336 nan 8.150 nan 0.000 0.442 46 R N -0.878 119.619 120.500 -0.005 0.000 2.159 46 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 46 R C 2.268 178.558 176.300 -0.018 0.000 1.131 46 R CA 1.772 57.861 56.100 -0.017 0.000 0.982 46 R CB -0.357 29.940 30.300 -0.006 0.000 0.868 46 R HN 0.827 nan 8.270 nan 0.000 0.453 47 M N -0.918 118.677 119.600 -0.009 0.000 2.486 47 M HA 0.054 4.534 4.480 -0.000 0.000 0.264 47 M C 1.614 177.908 176.300 -0.010 0.000 1.125 47 M CA 1.210 56.505 55.300 -0.008 0.000 1.144 47 M CB 0.238 32.836 32.600 -0.003 0.000 1.353 47 M HN -0.014 nan 8.290 nan 0.000 0.466 48 I N 1.322 121.887 120.570 -0.009 0.000 2.163 48 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 48 I C 2.765 178.870 176.117 -0.021 0.000 1.081 48 I CA 1.751 63.045 61.300 -0.010 0.000 1.353 48 I CB -0.413 37.587 38.000 -0.000 0.000 1.054 48 I HN 0.538 nan 8.210 nan 0.000 0.407 49 S N 1.052 116.732 115.700 -0.034 0.000 2.359 49 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 49 S C 1.852 176.425 174.600 -0.046 0.000 1.035 49 S CA 1.461 59.628 58.200 -0.054 0.000 1.018 49 S CB -0.718 62.429 63.200 -0.088 0.000 0.876 49 S HN 0.364 nan 8.310 nan 0.000 0.448 50 N N 2.813 121.490 118.700 -0.038 0.000 2.061 50 N HA -0.027 4.713 4.740 -0.000 0.000 0.193 50 N C 1.754 177.250 175.510 -0.023 0.000 1.030 50 N CA 1.817 54.850 53.050 -0.029 0.000 0.856 50 N CB -0.944 37.530 38.487 -0.021 0.000 1.023 50 N HN 0.661 nan 8.380 nan 0.000 0.424 51 A N -0.365 122.444 122.820 -0.020 0.000 2.206 51 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 51 A C 2.193 179.767 177.584 -0.017 0.000 1.158 51 A CA 0.479 52.506 52.037 -0.015 0.000 0.761 51 A CB -0.037 18.956 19.000 -0.012 0.000 0.801 51 A HN 0.117 nan 8.150 nan 0.000 0.473 52 V N 0.959 120.859 119.914 -0.022 0.000 2.374 52 V HA -0.173 3.947 4.120 -0.000 0.000 0.241 52 V C 2.097 178.177 176.094 -0.023 0.000 1.034 52 V CA 1.844 64.130 62.300 -0.023 0.000 1.037 52 V CB -0.837 30.968 31.823 -0.030 0.000 0.682 52 V HN 0.930 nan 8.190 nan 0.000 0.463 53 N N -0.246 118.439 118.700 -0.026 0.000 2.521 53 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 53 N C 1.847 177.347 175.510 -0.016 0.000 1.146 53 N CA 0.237 53.275 53.050 -0.021 0.000 0.893 53 N CB -0.050 38.424 38.487 -0.022 0.000 0.975 53 N HN 0.101 nan 8.380 nan 0.000 0.451 54 R N 0.703 121.194 120.500 -0.016 0.000 2.066 54 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 54 R C 1.898 178.191 176.300 -0.012 0.000 1.131 54 R CA 0.864 56.957 56.100 -0.013 0.000 0.955 54 R CB -0.848 29.445 30.300 -0.012 0.000 0.851 54 R HN 0.418 nan 8.270 nan 0.000 0.432 55 L N 0.645 121.861 121.223 -0.013 0.000 2.017 55 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 55 L C 2.287 179.151 176.870 -0.011 0.000 1.073 55 L CA 1.798 56.631 54.840 -0.011 0.000 0.745 55 L CB -0.566 41.486 42.059 -0.012 0.000 0.894 55 L HN 0.132 nan 8.230 nan 0.000 0.432 56 M N -0.907 118.686 119.600 -0.012 0.000 2.086 56 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 56 M C 2.232 178.525 176.300 -0.010 0.000 1.067 56 M CA 2.060 57.354 55.300 -0.010 0.000 1.116 56 M CB -0.303 32.292 32.600 -0.010 0.000 1.348 56 M HN 0.279 nan 8.290 nan 0.000 0.407 57 I N -0.288 120.276 120.570 -0.010 0.000 2.361 57 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 57 I C 2.411 178.520 176.117 -0.012 0.000 1.133 57 I CA 1.505 62.799 61.300 -0.011 0.000 1.413 57 I CB -0.376 37.617 38.000 -0.011 0.000 1.073 57 I HN 0.379 nan 8.210 nan 0.000 0.424 58 S N 0.313 116.006 115.700 -0.011 0.000 2.453 58 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 58 S C 2.056 176.649 174.600 -0.011 0.000 1.005 58 S CA 0.263 58.456 58.200 -0.011 0.000 0.949 58 S CB -0.170 63.024 63.200 -0.010 0.000 0.774 58 S HN 0.339 nan 8.310 nan 0.000 0.510 59 R N 2.166 122.659 120.500 -0.012 0.000 2.051 59 R HA 0.059 4.399 4.340 -0.000 0.000 0.225 59 R C 1.623 177.914 176.300 -0.015 0.000 1.155 59 R CA 1.909 58.002 56.100 -0.012 0.000 0.945 59 R CB -0.296 29.998 30.300 -0.011 0.000 0.840 59 R HN 0.762 nan 8.270 nan 0.000 0.432 60 K N -2.597 117.794 120.400 -0.016 0.000 1.218 60 K HA -0.076 4.243 4.320 -0.000 0.000 0.075 60 K C 1.626 178.212 176.600 -0.023 0.000 2.419 60 K CA 0.689 56.963 56.287 -0.021 0.000 1.018 60 K CB -1.408 31.076 32.500 -0.026 0.000 2.696 60 K HN 0.043 nan 8.250 nan 0.000 0.337 61 I N 1.298 121.857 120.570 -0.018 0.000 3.622 61 I HA -0.315 3.855 4.170 -0.000 0.000 0.171 61 I C 0.139 176.244 176.117 -0.020 0.000 0.765 61 I CA 2.225 63.516 61.300 -0.015 0.000 1.020 61 I CB -0.939 37.059 38.000 -0.004 0.000 0.803 61 I HN 0.536 nan 8.210 nan 0.000 0.300 62 D N -2.465 117.926 120.400 -0.014 0.000 2.282 62 D HA 0.430 5.070 4.640 -0.000 0.000 0.143 62 D C 0.392 176.689 176.300 -0.005 0.000 0.884 62 D CA 0.363 54.353 54.000 -0.017 0.000 1.095 62 D CB 0.269 41.058 40.800 -0.019 0.000 4.471 62 D HN 0.594 nan 8.370 nan 0.000 0.548 63 A N 2.398 125.212 122.820 -0.011 0.000 1.940 63 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 63 A C 1.891 179.479 177.584 0.006 0.000 1.190 63 A CA 2.761 54.795 52.037 -0.006 0.000 0.647 63 A CB -0.720 18.271 19.000 -0.014 0.000 0.821 63 A HN 0.646 nan 8.150 nan 0.000 0.457 64 T N -0.526 114.031 114.554 0.005 0.000 2.732 64 T HA -0.071 4.278 4.350 -0.000 0.000 0.261 64 T C 1.878 176.624 174.700 0.076 0.000 1.040 64 T CA 1.470 63.580 62.100 0.018 0.000 1.145 64 T CB -0.619 68.239 68.868 -0.016 0.000 0.866 64 T HN 0.199 nan 8.240 nan 0.000 0.427 65 V N 2.113 122.074 119.914 0.078 0.000 2.392 65 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 65 V C 2.916 179.082 176.094 0.120 0.000 1.059 65 V CA 1.567 63.950 62.300 0.140 0.000 1.051 65 V CB -1.451 30.430 31.823 0.096 0.000 0.658 65 V HN 0.533 nan 8.190 nan 0.000 0.455 66 A N 0.299 123.156 122.820 0.062 0.000 1.845 66 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 66 A C 2.059 179.664 177.584 0.035 0.000 1.195 66 A CA 2.101 54.157 52.037 0.031 0.000 0.616 66 A CB -0.805 18.202 19.000 0.011 0.000 0.832 66 A HN 0.494 nan 8.150 nan 0.000 0.443 67 D N -1.205 119.226 120.400 0.052 0.000 2.133 67 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 67 D C 1.599 177.960 176.300 0.102 0.000 0.997 67 D CA 1.367 55.398 54.000 0.051 0.000 0.840 67 D CB -0.405 40.425 40.800 0.051 0.000 0.947 67 D HN 0.413 nan 8.370 nan 0.000 0.452 68 F N 1.306 121.246 119.950 -0.017 0.000 2.022 68 F HA -0.083 4.444 4.527 -0.000 0.000 0.293 68 F C 2.254 178.047 175.800 -0.010 0.000 1.142 68 F CA 1.059 59.057 58.000 -0.003 0.000 1.177 68 F CB -0.847 38.160 39.000 0.012 0.000 0.982 68 F HN -0.124 nan 8.300 nan 0.000 0.473 69 L N -0.259 120.823 121.223 -0.236 0.000 2.051 69 L HA -0.330 4.010 4.340 -0.000 0.000 0.214 69 L C 2.813 179.553 176.870 -0.217 0.000 1.076 69 L CA 1.873 56.529 54.840 -0.308 0.000 0.758 69 L CB -1.013 40.970 42.059 -0.128 0.000 0.890 69 L HN 0.378 nan 8.230 nan 0.000 0.433 70 S N -0.296 115.327 115.700 -0.127 0.000 2.353 70 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 70 S C 2.027 176.526 174.600 -0.169 0.000 1.035 70 S CA 1.334 59.465 58.200 -0.115 0.000 1.025 70 S CB -0.173 62.982 63.200 -0.074 0.000 0.902 70 S HN 0.457 nan 8.310 nan 0.000 0.440 71 A N 0.588 123.298 122.820 -0.183 0.000 2.178 71 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 71 A C 2.107 179.496 177.584 -0.325 0.000 1.157 71 A CA 0.917 52.773 52.037 -0.301 0.000 0.689 71 A CB -0.572 18.313 19.000 -0.192 0.000 0.787 71 A HN 0.597 nan 8.150 nan 0.000 0.465 72 L N -1.180 119.898 121.223 -0.242 0.000 2.095 72 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 72 L C 2.467 179.260 176.870 -0.129 0.000 1.080 72 L CA 0.654 55.390 54.840 -0.173 0.000 0.759 72 L CB -0.339 41.560 42.059 -0.268 0.000 0.914 72 L HN 0.231 nan 8.230 nan 0.000 0.439 73 V N -0.209 119.624 119.914 -0.135 0.000 2.255 73 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 73 V C 2.637 178.681 176.094 -0.084 0.000 1.051 73 V CA 1.861 64.112 62.300 -0.081 0.000 1.018 73 V CB -0.674 31.110 31.823 -0.065 0.000 0.641 73 V HN 0.439 nan 8.190 nan 0.000 0.445 74 R N -0.661 119.746 120.500 -0.155 0.000 2.122 74 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 74 R C 2.349 178.583 176.300 -0.109 0.000 1.129 74 R CA 2.627 58.614 56.100 -0.189 0.000 0.925 74 R CB -0.576 29.500 30.300 -0.373 0.000 0.850 74 R HN 0.623 nan 8.270 nan 0.000 0.431 75 Y N -0.916 119.354 120.300 -0.049 0.000 2.497 75 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 75 Y C 2.336 178.165 175.900 -0.118 0.000 1.137 75 Y CA 0.073 58.135 58.100 -0.063 0.000 1.285 75 Y CB -0.073 38.357 38.460 -0.050 0.000 0.991 75 Y HN 0.376 nan 8.280 nan 0.000 0.556 76 G N 0.401 109.189 108.800 -0.020 0.000 2.394 76 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.214 76 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.214 76 G C 1.541 176.272 174.900 -0.281 0.000 1.176 76 G CA 0.673 45.650 45.100 -0.206 0.000 0.786 76 G HN 0.343 nan 8.290 nan 0.000 0.533 77 I N 1.544 122.090 120.570 -0.040 0.000 2.315 77 I HA -0.104 4.065 4.170 -0.000 0.000 0.248 77 I C 2.633 178.808 176.117 0.097 0.000 1.117 77 I CA 0.996 62.372 61.300 0.128 0.000 1.404 77 I CB -0.121 37.955 38.000 0.127 0.000 1.071 77 I HN 0.341 nan 8.210 nan 0.000 0.419 78 I N -1.258 119.341 120.570 0.049 0.000 3.111 78 I HA 0.002 4.172 4.170 -0.000 0.000 0.272 78 I C 2.412 178.542 176.117 0.021 0.000 1.268 78 I CA 0.996 62.332 61.300 0.061 0.000 1.467 78 I CB -0.300 37.751 38.000 0.085 0.000 1.087 78 I HN 0.008 nan 8.210 nan 0.000 0.467 79 A N 1.623 124.403 122.820 -0.067 0.000 1.897 79 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 79 A C 2.025 179.557 177.584 -0.085 0.000 1.181 79 A CA 1.215 53.172 52.037 -0.134 0.000 0.620 79 A CB -1.086 17.752 19.000 -0.270 0.000 0.821 79 A HN 0.521 nan 8.150 nan 0.000 0.443 80 F N 0.441 120.405 119.950 0.024 0.000 2.134 80 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 80 F C 2.798 178.607 175.800 0.016 0.000 1.097 80 F CA 1.419 59.429 58.000 0.016 0.000 1.264 80 F CB -0.597 38.411 39.000 0.013 0.000 1.001 80 F HN 0.130 nan 8.300 nan 0.000 0.479 81 T N 0.861 115.539 114.554 0.207 0.000 2.720 81 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 81 T C 2.063 176.814 174.700 0.086 0.000 1.037 81 T CA 1.156 63.330 62.100 0.123 0.000 1.144 81 T CB -0.509 68.414 68.868 0.092 0.000 0.864 81 T HN 0.176 nan 8.240 nan 0.000 0.444 82 L N 0.061 121.326 121.223 0.068 0.000 2.131 82 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 82 L C 2.365 179.266 176.870 0.051 0.000 1.092 82 L CA 1.035 55.903 54.840 0.045 0.000 0.759 82 L CB -0.457 41.616 42.059 0.023 0.000 0.903 82 L HN 0.292 nan 8.230 nan 0.000 0.435 83 I N -0.456 120.158 120.570 0.072 0.000 2.202 83 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 83 I C 2.673 178.830 176.117 0.067 0.000 1.091 83 I CA 1.297 62.642 61.300 0.075 0.000 1.368 83 I CB -0.349 37.720 38.000 0.115 0.000 1.058 83 I HN 0.180 nan 8.210 nan 0.000 0.410 84 A N 0.292 123.158 122.820 0.077 0.000 1.970 84 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 84 A C 2.447 180.057 177.584 0.043 0.000 1.170 84 A CA 1.339 53.408 52.037 0.055 0.000 0.645 84 A CB -0.567 18.464 19.000 0.052 0.000 0.816 84 A HN 0.402 nan 8.150 nan 0.000 0.447 85 A N -0.078 122.770 122.820 0.046 0.000 1.872 85 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 85 A C 2.114 179.717 177.584 0.033 0.000 1.187 85 A CA 1.279 53.338 52.037 0.037 0.000 0.614 85 A CB -0.580 18.442 19.000 0.036 0.000 0.826 85 A HN 0.421 nan 8.150 nan 0.000 0.442 86 L N -0.442 120.801 121.223 0.033 0.000 2.046 86 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 86 L C 2.807 179.696 176.870 0.032 0.000 1.077 86 L CA 0.991 55.849 54.840 0.030 0.000 0.747 86 L CB -0.794 41.281 42.059 0.027 0.000 0.896 86 L HN 0.493 nan 8.230 nan 0.000 0.432 87 G N -0.014 108.807 108.800 0.034 0.000 2.475 87 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 87 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 87 G C 1.623 176.542 174.900 0.031 0.000 1.125 87 G CA 0.453 45.572 45.100 0.032 0.000 0.755 87 G HN 0.252 nan 8.290 nan 0.000 0.565 88 R N -0.068 120.452 120.500 0.033 0.000 2.299 88 R HA 0.075 4.415 4.340 -0.000 0.000 0.197 88 R C 0.923 177.250 176.300 0.045 0.000 0.971 88 R CA 0.251 56.372 56.100 0.035 0.000 1.030 88 R CB 0.011 30.329 30.300 0.031 0.000 0.932 88 R HN 0.378 nan 8.270 nan 0.000 0.477 89 V N 0.336 120.276 119.914 0.044 0.000 2.993 89 V HA 0.265 4.385 4.120 -0.000 0.000 0.377 89 V C 0.809 176.935 176.094 0.053 0.000 1.318 89 V CA 0.050 62.383 62.300 0.055 0.000 1.312 89 V CB 0.003 31.853 31.823 0.045 0.000 1.342 89 V HN 0.458 nan 8.190 nan 0.000 0.544 90 G N 1.128 109.954 108.800 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 0.114 175.031 174.900 0.029 0.000 1.037 90 G CA 0.456 45.577 45.100 0.034 0.000 1.074 90 G HN 0.640 nan 8.290 nan 0.000 0.511 91 V N 0.551 120.481 119.914 0.027 0.000 2.622 91 V HA 0.313 4.432 4.120 -0.000 0.000 0.296 91 V C 1.234 177.340 176.094 0.021 0.000 1.174 91 V CA 0.581 62.895 62.300 0.023 0.000 1.391 91 V CB 0.573 32.411 31.823 0.024 0.000 1.553 91 V HN 0.769 nan 8.190 nan 0.000 0.581 92 Q N 1.207 121.018 119.800 0.019 0.000 2.225 92 Q HA -0.405 3.935 4.340 -0.000 0.000 0.216 92 Q C 1.337 177.348 176.000 0.019 0.000 0.856 92 Q CA 2.215 58.028 55.803 0.016 0.000 1.323 92 Q CB -1.524 27.222 28.738 0.013 0.000 1.936 92 Q HN 0.999 nan 8.270 nan 0.000 0.569 93 T N -3.582 110.986 114.554 0.023 0.000 12.353 93 T HA -0.427 3.922 4.350 -0.000 0.000 0.419 93 T C 0.880 175.596 174.700 0.027 0.000 1.442 93 T CA 3.575 65.692 62.100 0.029 0.000 2.386 93 T CB -1.638 67.248 68.868 0.031 0.000 2.853 93 T HN 1.326 nan 8.240 nan 0.000 0.824 94 A N 0.719 123.552 122.820 0.022 0.000 2.255 94 A HA 0.365 4.685 4.320 -0.000 0.000 0.206 94 A C 2.220 179.813 177.584 0.015 0.000 1.193 94 A CA 1.851 53.899 52.037 0.019 0.000 0.794 94 A CB -0.544 18.466 19.000 0.016 0.000 0.794 94 A HN 1.177 nan 8.150 nan 0.000 0.481 95 S N -1.792 113.917 115.700 0.015 0.000 2.497 95 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 95 S C 1.491 176.097 174.600 0.010 0.000 1.037 95 S CA 0.793 59.000 58.200 0.011 0.000 0.920 95 S CB -0.269 62.937 63.200 0.011 0.000 0.800 95 S HN 0.169 nan 8.310 nan 0.000 0.505 96 V N 3.550 123.472 119.914 0.014 0.000 2.379 96 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 96 V C 2.510 178.609 176.094 0.008 0.000 1.044 96 V CA 1.645 63.953 62.300 0.012 0.000 1.036 96 V CB -0.944 30.892 31.823 0.021 0.000 0.664 96 V HN 0.689 nan 8.190 nan 0.000 0.453 97 I N 0.430 121.008 120.570 0.014 0.000 2.315 97 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 97 I C 2.325 178.443 176.117 0.001 0.000 1.125 97 I CA 2.139 63.445 61.300 0.009 0.000 1.392 97 I CB -0.785 37.227 38.000 0.020 0.000 1.065 97 I HN 0.113 nan 8.210 nan 0.000 0.424 98 A N 1.037 123.859 122.820 0.003 0.000 1.855 98 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 98 A C 2.399 179.981 177.584 -0.004 0.000 1.195 98 A CA 1.644 53.681 52.037 0.000 0.000 0.610 98 A CB -1.126 17.875 19.000 0.003 0.000 0.837 98 A HN 0.283 nan 8.150 nan 0.000 0.444 99 V N 0.479 120.391 119.914 -0.004 0.000 2.255 99 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 99 V C 2.603 178.688 176.094 -0.015 0.000 1.051 99 V CA 2.063 64.359 62.300 -0.008 0.000 1.018 99 V CB -0.771 31.049 31.823 -0.005 0.000 0.641 99 V HN 0.556 nan 8.190 nan 0.000 0.445 100 L N 0.085 121.298 121.223 -0.017 0.000 2.083 100 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 100 L C 2.632 179.484 176.870 -0.031 0.000 1.083 100 L CA 1.671 56.493 54.840 -0.029 0.000 0.752 100 L CB -1.266 40.772 42.059 -0.035 0.000 0.899 100 L HN 0.514 nan 8.230 nan 0.000 0.433 101 G N -0.155 108.631 108.800 -0.022 0.000 2.476 101 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 101 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 101 G C 1.760 176.649 174.900 -0.017 0.000 1.164 101 G CA 0.987 46.077 45.100 -0.018 0.000 0.768 101 G HN 0.489 nan 8.290 nan 0.000 0.560 102 A N 1.162 123.973 122.820 -0.015 0.000 1.877 102 A HA 0.269 4.588 4.320 -0.000 0.000 0.216 102 A C 2.876 180.448 177.584 -0.021 0.000 1.186 102 A CA 2.442 54.470 52.037 -0.015 0.000 0.620 102 A CB -1.007 17.986 19.000 -0.012 0.000 0.822 102 A HN 0.911 nan 8.150 nan 0.000 0.443 103 A N -0.366 122.438 122.820 -0.026 0.000 1.859 103 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 103 A C 2.517 180.077 177.584 -0.040 0.000 1.198 103 A CA 2.370 54.386 52.037 -0.034 0.000 0.629 103 A CB -1.664 17.311 19.000 -0.042 0.000 0.830 103 A HN 0.885 nan 8.150 nan 0.000 0.446 104 G N -0.428 108.346 108.800 -0.043 0.000 2.476 104 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 104 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 104 G C 1.505 176.390 174.900 -0.025 0.000 1.164 104 G CA 1.383 46.458 45.100 -0.041 0.000 0.768 104 G HN 0.506 nan 8.290 nan 0.000 0.560 105 L N 0.630 121.842 121.223 -0.019 0.000 2.012 105 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 105 L C 2.996 179.857 176.870 -0.015 0.000 1.073 105 L CA 1.487 56.319 54.840 -0.012 0.000 0.748 105 L CB -0.593 41.460 42.059 -0.010 0.000 0.891 105 L HN 0.103 nan 8.230 nan 0.000 0.431 106 V N -1.435 118.468 119.914 -0.019 0.000 2.343 106 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 106 V C 2.485 178.565 176.094 -0.023 0.000 1.051 106 V CA 1.549 63.837 62.300 -0.020 0.000 1.036 106 V CB -0.369 31.442 31.823 -0.021 0.000 0.654 106 V HN 0.326 nan 8.190 nan 0.000 0.451 107 V N 0.839 120.736 119.914 -0.028 0.000 2.233 107 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 107 V C 2.700 178.784 176.094 -0.018 0.000 1.050 107 V CA 2.376 64.658 62.300 -0.029 0.000 1.010 107 V CB -1.579 30.219 31.823 -0.042 0.000 0.637 107 V HN 0.614 nan 8.190 nan 0.000 0.444 108 G N -0.180 108.614 108.800 -0.010 0.000 2.556 108 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 108 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 108 G C 1.536 176.432 174.900 -0.006 0.000 1.156 108 G CA 1.525 46.626 45.100 0.002 0.000 0.766 108 G HN 0.462 nan 8.290 nan 0.000 0.583 109 L N 0.400 121.616 121.223 -0.012 0.000 2.005 109 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 109 L C 3.487 180.341 176.870 -0.026 0.000 1.072 109 L CA 1.157 55.987 54.840 -0.017 0.000 0.744 109 L CB -0.785 41.264 42.059 -0.016 0.000 0.895 109 L HN 0.332 nan 8.230 nan 0.000 0.433 110 A N 0.064 122.866 122.820 -0.029 0.000 1.948 110 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 110 A C 2.234 179.786 177.584 -0.052 0.000 1.177 110 A CA 1.608 53.622 52.037 -0.038 0.000 0.636 110 A CB -0.591 18.389 19.000 -0.034 0.000 0.815 110 A HN 0.332 nan 8.150 nan 0.000 0.449 111 L N -2.200 118.997 121.223 -0.043 0.000 1.995 111 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 111 L C 2.451 179.281 176.870 -0.067 0.000 1.098 111 L CA 1.504 56.311 54.840 -0.056 0.000 0.762 111 L CB -0.936 41.112 42.059 -0.017 0.000 0.900 111 L HN 0.658 nan 8.230 nan 0.000 0.441 112 Q N -0.383 119.397 119.800 -0.034 0.000 2.726 112 Q HA -0.416 3.924 4.340 -0.000 0.000 0.255 112 Q C 1.690 177.662 176.000 -0.046 0.000 1.486 112 Q CA 2.826 58.612 55.803 -0.027 0.000 1.024 112 Q CB -1.258 27.468 28.738 -0.019 0.000 0.876 112 Q HN 0.663 nan 8.270 nan 0.000 0.624 113 G N -0.579 108.182 108.800 -0.065 0.000 2.679 113 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.222 113 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.222 113 G C 1.372 176.206 174.900 -0.111 0.000 1.164 113 G CA 1.967 47.019 45.100 -0.080 0.000 0.769 113 G HN 0.541 nan 8.290 nan 0.000 0.610 114 S N 0.497 116.071 115.700 -0.211 0.000 2.365 114 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 114 S C 2.228 176.845 174.600 0.028 0.000 1.037 114 S CA 1.446 59.460 58.200 -0.310 0.000 1.060 114 S CB -0.627 62.290 63.200 -0.471 0.000 0.974 114 S HN 0.338 nan 8.310 nan 0.000 0.427 115 L N 1.564 122.792 121.223 0.008 0.000 2.021 115 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 115 L C 2.509 179.374 176.870 -0.010 0.000 1.074 115 L CA 2.243 57.078 54.840 -0.007 0.000 0.760 115 L CB -0.719 41.327 42.059 -0.023 0.000 0.889 115 L HN 0.361 nan 8.230 nan 0.000 0.433 116 S N -0.631 115.070 115.700 0.001 0.000 2.368 116 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 116 S C 1.877 176.497 174.600 0.034 0.000 1.030 116 S CA 1.632 59.836 58.200 0.006 0.000 0.999 116 S CB -0.452 62.749 63.200 0.001 0.000 0.844 116 S HN 0.643 nan 8.310 nan 0.000 0.459 117 N N 1.462 120.209 118.700 0.079 0.000 2.188 117 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 117 N C 1.815 177.421 175.510 0.159 0.000 1.018 117 N CA 1.082 54.219 53.050 0.146 0.000 0.858 117 N CB -0.693 37.937 38.487 0.237 0.000 0.989 117 N HN 0.446 nan 8.380 nan 0.000 0.426 118 L N 0.807 122.140 121.223 0.184 0.000 2.046 118 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 118 L C 2.165 179.001 176.870 -0.057 0.000 1.077 118 L CA 1.350 56.199 54.840 0.015 0.000 0.747 118 L CB -0.262 41.786 42.059 -0.018 0.000 0.896 118 L HN 0.099 nan 8.230 nan 0.000 0.432 119 A N -0.382 122.406 122.820 -0.054 0.000 1.898 119 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 119 A C 2.439 180.018 177.584 -0.009 0.000 1.181 119 A CA 1.471 53.478 52.037 -0.049 0.000 0.620 119 A CB -0.937 18.037 19.000 -0.043 0.000 0.819 119 A HN 0.553 nan 8.150 nan 0.000 0.442 120 A N -0.270 122.554 122.820 0.007 0.000 1.940 120 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 120 A C 2.412 180.002 177.584 0.010 0.000 1.176 120 A CA 2.037 54.083 52.037 0.015 0.000 0.631 120 A CB -1.489 17.529 19.000 0.029 0.000 0.814 120 A HN 0.751 nan 8.150 nan 0.000 0.446 121 G N -0.116 108.685 108.800 0.002 0.000 2.586 121 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 121 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 121 G C 1.551 176.436 174.900 -0.025 0.000 1.216 121 G CA 1.748 46.836 45.100 -0.020 0.000 0.786 121 G HN 0.359 nan 8.290 nan 0.000 0.583 122 V N 1.328 121.227 119.914 -0.024 0.000 2.215 122 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 122 V C 2.950 179.065 176.094 0.035 0.000 1.054 122 V CA 2.108 64.403 62.300 -0.007 0.000 1.012 122 V CB -0.883 30.941 31.823 0.001 0.000 0.639 122 V HN 0.399 nan 8.190 nan 0.000 0.448 123 L N -0.859 120.413 121.223 0.081 0.000 2.010 123 L HA -0.296 4.043 4.340 -0.000 0.000 0.219 123 L C 2.501 179.474 176.870 0.172 0.000 1.077 123 L CA 1.901 56.859 54.840 0.198 0.000 0.773 123 L CB -0.737 41.380 42.059 0.097 0.000 0.892 123 L HN 0.327 nan 8.230 nan 0.000 0.436 124 L N -0.524 120.709 121.223 0.016 0.000 2.042 124 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 124 L C 2.580 179.369 176.870 -0.135 0.000 1.076 124 L CA 1.462 56.233 54.840 -0.115 0.000 0.749 124 L CB -0.634 41.315 42.059 -0.184 0.000 0.893 124 L HN 0.300 nan 8.230 nan 0.000 0.432 125 V N -2.208 117.657 119.914 -0.082 0.000 2.667 125 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 125 V C 1.811 177.855 176.094 -0.083 0.000 1.065 125 V CA 1.420 63.668 62.300 -0.086 0.000 1.083 125 V CB -0.550 31.234 31.823 -0.064 0.000 0.692 125 V HN 0.626 nan 8.190 nan 0.000 0.468 126 M N -3.007 116.552 119.600 -0.069 0.000 2.549 126 M HA 0.529 5.009 4.480 -0.000 0.000 0.273 126 M C 0.697 176.765 176.300 -0.387 0.000 1.213 126 M CA 0.648 55.829 55.300 -0.198 0.000 0.976 126 M CB 0.153 32.626 32.600 -0.212 0.000 1.457 126 M HN 0.146 nan 8.290 nan 0.000 0.485 127 F N 0.138 120.033 119.950 -0.092 0.000 2.964 127 F HA 0.400 4.927 4.527 -0.000 0.000 0.371 127 F C 0.223 175.960 175.800 -0.105 0.000 1.026 127 F CA -0.629 57.321 58.000 -0.083 0.000 1.106 127 F CB 0.653 39.608 39.000 -0.076 0.000 1.135 127 F HN 0.078 nan 8.300 nan 0.000 0.557 128 R N 0.483 120.978 120.500 -0.009 0.000 3.225 128 R HA -0.190 4.149 4.340 -0.000 0.000 0.245 128 R C -2.242 174.021 176.300 -0.062 0.000 0.928 128 R CA 0.418 56.462 56.100 -0.093 0.000 0.632 128 R CB -1.519 28.751 30.300 -0.050 0.000 1.038 128 R HN 0.240 nan 8.270 nan 0.000 0.461 129 P HA -0.164 nan 4.420 nan 0.000 0.220 129 P C 0.205 177.553 177.300 0.080 0.000 1.148 129 P CA 1.425 64.517 63.100 -0.013 0.000 0.803 129 P CB 0.025 31.711 31.700 -0.024 0.000 0.782 130 F N -0.446 119.524 119.950 0.033 0.000 2.576 130 F HA 0.682 5.208 4.527 -0.000 0.000 0.313 130 F C -0.003 175.817 175.800 0.034 0.000 1.078 130 F CA -1.832 56.186 58.000 0.031 0.000 0.921 130 F CB 1.369 40.382 39.000 0.021 0.000 1.232 130 F HN -0.280 nan 8.300 nan 0.000 0.459 131 R N 2.291 122.924 120.500 0.222 0.000 2.758 131 R HA 0.874 5.214 4.340 -0.000 0.000 0.265 131 R C -0.671 175.769 176.300 0.234 0.000 1.016 131 R CA -0.865 55.323 56.100 0.147 0.000 1.040 131 R CB 1.441 31.787 30.300 0.076 0.000 1.152 131 R HN 0.999 nan 8.270 nan 0.000 0.503 132 A N 0.526 123.447 122.820 0.168 0.000 2.566 132 A HA 0.350 4.669 4.320 -0.000 0.000 0.245 132 A C 1.324 178.977 177.584 0.115 0.000 1.056 132 A CA 0.987 53.109 52.037 0.143 0.000 0.757 132 A CB -0.875 18.180 19.000 0.092 0.000 0.979 132 A HN 1.307 nan 8.150 nan 0.000 0.508 133 G N 1.725 110.589 108.800 0.106 0.000 2.213 133 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.226 133 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.226 133 G C 0.057 175.023 174.900 0.110 0.000 0.992 133 G CA 0.303 45.458 45.100 0.091 0.000 0.632 133 G HN 0.850 nan 8.290 nan 0.000 0.511 134 E N -0.242 120.038 120.200 0.134 0.000 2.343 134 E HA 0.483 4.833 4.350 -0.000 0.000 0.269 134 E C -0.711 175.982 176.600 0.155 0.000 1.047 134 E CA -0.806 55.688 56.400 0.156 0.000 0.874 134 E CB 1.120 30.926 29.700 0.177 0.000 1.033 134 E HN 0.273 nan 8.360 nan 0.000 0.409 135 Y N 2.841 123.179 120.300 0.064 0.000 2.327 135 Y HA 0.334 4.884 4.550 -0.000 0.000 0.336 135 Y C -0.500 175.499 175.900 0.165 0.000 1.035 135 Y CA -0.497 57.629 58.100 0.043 0.000 1.165 135 Y CB 0.539 38.985 38.460 -0.023 0.000 1.181 135 Y HN 0.250 nan 8.280 nan 0.000 0.494 136 V N 2.962 122.674 119.914 -0.336 0.000 3.114 136 V HA 0.503 4.623 4.120 -0.000 0.000 0.308 136 V C -1.430 174.518 176.094 -0.243 0.000 1.168 136 V CA -1.026 61.184 62.300 -0.150 0.000 1.015 136 V CB 2.158 33.827 31.823 -0.256 0.000 1.050 136 V HN 0.726 nan 8.190 nan 0.000 0.433 137 D N 2.709 123.074 120.400 -0.058 0.000 2.414 137 D HA 0.426 5.066 4.640 -0.000 0.000 0.232 137 D C -0.584 175.661 176.300 -0.091 0.000 1.070 137 D CA -0.291 53.673 54.000 -0.059 0.000 0.839 137 D CB 1.653 42.501 40.800 0.080 0.000 1.079 137 D HN 0.706 nan 8.370 nan 0.000 0.521 138 L N 3.671 124.822 121.223 -0.120 0.000 2.701 138 L HA 0.384 4.723 4.340 -0.000 0.000 0.237 138 L C 0.973 177.812 176.870 -0.053 0.000 1.204 138 L CA -0.731 54.055 54.840 -0.090 0.000 1.109 138 L CB 0.614 42.595 42.059 -0.129 0.000 1.409 138 L HN 0.676 nan 8.230 nan 0.000 0.428 139 G N 0.377 109.155 108.800 -0.037 0.000 2.531 139 G HA2 0.003 3.963 3.960 -0.000 0.000 0.283 139 G HA3 0.003 3.963 3.960 -0.000 0.000 0.283 139 G C 0.822 175.708 174.900 -0.024 0.000 1.068 139 G CA 0.259 45.344 45.100 -0.024 0.000 1.273 139 G HN 0.965 nan 8.290 nan 0.000 0.532 140 G N -1.910 106.878 108.800 -0.020 0.000 2.454 140 G HA2 0.029 3.989 3.960 -0.000 0.000 0.225 140 G HA3 0.029 3.989 3.960 -0.000 0.000 0.225 140 G C 1.163 176.049 174.900 -0.023 0.000 1.138 140 G CA 1.221 46.311 45.100 -0.015 0.000 0.667 140 G HN 2.370 nan 8.290 nan 0.000 0.512 141 V N -0.844 119.046 119.914 -0.041 0.000 2.617 141 V HA 0.940 5.060 4.120 -0.000 0.000 0.298 141 V C 0.229 176.261 176.094 -0.102 0.000 1.048 141 V CA 0.011 62.275 62.300 -0.059 0.000 0.964 141 V CB 1.481 33.269 31.823 -0.059 0.000 1.004 141 V HN 2.126 nan 8.190 nan 0.000 0.466 142 A N 2.474 125.211 122.820 -0.137 0.000 2.455 142 A HA 1.037 5.357 4.320 -0.000 0.000 0.300 142 A C -0.078 177.284 177.584 -0.371 0.000 1.040 142 A CA 0.018 51.876 52.037 -0.299 0.000 0.697 142 A CB 1.642 20.470 19.000 -0.286 0.000 1.265 142 A HN 2.098 nan 8.150 nan 0.000 0.407 143 G N -0.354 108.102 108.800 -0.574 0.000 2.550 143 G HA2 0.582 4.542 3.960 -0.000 0.000 0.293 143 G HA3 0.582 4.542 3.960 -0.000 0.000 0.293 143 G C -0.917 173.823 174.900 -0.267 0.000 1.402 143 G CA -0.283 44.645 45.100 -0.287 0.000 0.784 143 G HN 0.825 nan 8.290 nan 0.000 0.482 144 T N 0.784 115.377 114.554 0.064 0.000 2.780 144 T HA 0.447 4.797 4.350 -0.000 0.000 0.294 144 T C 0.558 175.255 174.700 -0.006 0.000 0.949 144 T CA -0.256 61.902 62.100 0.096 0.000 1.074 144 T CB 1.553 70.511 68.868 0.150 0.000 0.910 144 T HN 0.437 nan 8.240 nan 0.000 0.501 145 V N 4.980 124.873 119.914 -0.034 0.000 2.637 145 V HA 0.121 4.241 4.120 -0.000 0.000 0.296 145 V C 1.115 177.233 176.094 0.040 0.000 1.046 145 V CA 0.247 62.527 62.300 -0.034 0.000 1.066 145 V CB 0.644 32.460 31.823 -0.011 0.000 0.968 145 V HN 0.822 nan 8.190 nan 0.000 0.483 146 L N 3.179 124.427 121.223 0.041 0.000 2.435 146 L HA 0.304 4.644 4.340 -0.000 0.000 0.195 146 L C 0.537 177.445 176.870 0.064 0.000 1.072 146 L CA 0.566 55.435 54.840 0.048 0.000 0.833 146 L CB 0.445 42.523 42.059 0.032 0.000 1.081 146 L HN 0.795 nan 8.230 nan 0.000 0.485 147 S N -0.975 114.769 115.700 0.075 0.000 2.570 147 S HA 0.447 4.917 4.470 -0.000 0.000 0.286 147 S C -1.005 173.648 174.600 0.089 0.000 1.143 147 S CA -0.830 57.414 58.200 0.073 0.000 0.921 147 S CB 1.579 64.805 63.200 0.043 0.000 1.108 147 S HN -0.174 nan 8.310 nan 0.000 0.456 148 V N 3.401 123.371 119.914 0.093 0.000 2.385 148 V HA 0.468 4.588 4.120 -0.000 0.000 0.269 148 V C -0.077 176.031 176.094 0.024 0.000 1.043 148 V CA -0.045 62.306 62.300 0.085 0.000 0.906 148 V CB 0.734 32.599 31.823 0.070 0.000 0.995 148 V HN 0.940 nan 8.190 nan 0.000 0.467 149 Q N 2.291 122.098 119.800 0.012 0.000 2.378 149 Q HA 0.523 4.863 4.340 -0.000 0.000 0.276 149 Q C 1.282 177.220 176.000 -0.103 0.000 1.083 149 Q CA -0.858 54.920 55.803 -0.042 0.000 0.856 149 Q CB 2.054 30.773 28.738 -0.031 0.000 1.383 149 Q HN 0.593 nan 8.270 nan 0.000 0.458 150 I N -0.139 120.290 120.570 -0.234 0.000 2.267 150 I HA -0.425 3.745 4.170 -0.000 0.000 0.239 150 I C 0.466 176.291 176.117 -0.486 0.000 0.984 150 I CA 2.042 63.038 61.300 -0.507 0.000 1.272 150 I CB 0.079 37.542 38.000 -0.896 0.000 0.976 150 I HN 0.662 nan 8.210 nan 0.000 0.407 151 F N -0.143 119.804 119.950 -0.004 0.000 2.712 151 F HA 0.267 4.794 4.527 -0.000 0.000 0.297 151 F C 0.807 176.611 175.800 0.007 0.000 1.114 151 F CA 0.177 58.174 58.000 -0.005 0.000 1.305 151 F CB -0.158 38.837 39.000 -0.008 0.000 1.086 151 F HN 0.049 nan 8.300 nan 0.000 0.599 152 S N -1.168 114.630 115.700 0.163 0.000 2.546 152 S HA 0.685 5.155 4.470 -0.000 0.000 0.274 152 S C -0.593 174.058 174.600 0.085 0.000 1.121 152 S CA -0.698 57.573 58.200 0.119 0.000 0.887 152 S CB 2.079 65.350 63.200 0.118 0.000 1.094 152 S HN -0.102 nan 8.310 nan 0.000 0.474 153 T N 2.260 116.865 114.554 0.085 0.000 2.895 153 T HA 0.708 5.058 4.350 -0.000 0.000 0.283 153 T C -0.609 174.119 174.700 0.046 0.000 1.014 153 T CA -0.490 61.664 62.100 0.090 0.000 1.037 153 T CB 1.532 70.489 68.868 0.148 0.000 1.006 153 T HN 0.707 nan 8.240 nan 0.000 0.468 154 T N 3.939 118.516 114.554 0.039 0.000 2.812 154 T HA 0.647 4.997 4.350 -0.000 0.000 0.282 154 T C -0.138 174.557 174.700 -0.008 0.000 0.990 154 T CA -0.790 61.319 62.100 0.014 0.000 0.960 154 T CB 0.658 69.540 68.868 0.024 0.000 0.948 154 T HN 0.645 nan 8.240 nan 0.000 0.438 155 M N 1.275 120.854 119.600 -0.034 0.000 2.690 155 M HA 0.705 5.185 4.480 -0.000 0.000 0.302 155 M C -0.789 175.494 176.300 -0.027 0.000 1.234 155 M CA -1.173 54.095 55.300 -0.054 0.000 0.853 155 M CB 2.596 35.121 32.600 -0.126 0.000 1.748 155 M HN 0.257 nan 8.290 nan 0.000 0.469 156 R N 1.611 122.104 120.500 -0.010 0.000 2.409 156 R HA 0.416 4.756 4.340 -0.000 0.000 0.313 156 R C -0.937 175.382 176.300 0.031 0.000 0.953 156 R CA -0.268 55.838 56.100 0.011 0.000 0.849 156 R CB 1.686 31.999 30.300 0.021 0.000 1.171 156 R HN 1.009 nan 8.270 nan 0.000 0.458 157 T N 1.262 115.830 114.554 0.023 0.000 2.930 157 T HA 0.111 4.461 4.350 -0.000 0.000 0.306 157 T C 1.625 176.362 174.700 0.062 0.000 1.045 157 T CA 0.064 62.192 62.100 0.047 0.000 1.134 157 T CB 1.532 70.411 68.868 0.020 0.000 0.961 157 T HN 0.641 nan 8.240 nan 0.000 0.545 158 A N 2.632 125.507 122.820 0.093 0.000 2.023 158 A HA -0.224 4.096 4.320 -0.000 0.000 0.223 158 A C 1.858 179.443 177.584 0.002 0.000 1.180 158 A CA 2.380 54.428 52.037 0.019 0.000 0.659 158 A CB -1.157 17.814 19.000 -0.049 0.000 0.817 158 A HN 1.086 nan 8.150 nan 0.000 0.466 159 D N -4.464 115.941 120.400 0.008 0.000 2.350 159 D HA 0.369 5.009 4.640 -0.000 0.000 0.213 159 D C 1.054 177.357 176.300 0.005 0.000 1.031 159 D CA 1.030 55.031 54.000 0.003 0.000 0.861 159 D CB 0.115 40.916 40.800 0.001 0.000 0.926 159 D HN 0.723 nan 8.370 nan 0.000 0.520 160 G N -0.141 108.665 108.800 0.009 0.000 2.205 160 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.180 160 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.180 160 G C -0.027 174.877 174.900 0.007 0.000 1.004 160 G CA -0.378 44.727 45.100 0.008 0.000 0.670 160 G HN 0.316 nan 8.290 nan 0.000 0.496 161 K N 0.564 120.967 120.400 0.005 0.000 2.295 161 K HA 0.521 4.841 4.320 -0.000 0.000 0.270 161 K C 0.078 176.679 176.600 0.002 0.000 1.011 161 K CA -0.222 56.067 56.287 0.002 0.000 0.953 161 K CB 1.128 33.627 32.500 -0.000 0.000 0.956 161 K HN 0.057 nan 8.250 nan 0.000 0.477 162 I N 3.663 124.233 120.570 0.000 0.000 2.377 162 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 162 I C 0.111 176.225 176.117 -0.006 0.000 0.987 162 I CA -0.603 60.697 61.300 -0.001 0.000 1.185 162 I CB 1.136 39.138 38.000 0.003 0.000 1.341 162 I HN 0.498 nan 8.210 nan 0.000 0.455 163 I N 6.081 126.643 120.570 -0.013 0.000 2.433 163 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 163 I C -0.546 175.563 176.117 -0.013 0.000 1.001 163 I CA -0.851 60.439 61.300 -0.017 0.000 1.119 163 I CB 2.377 40.357 38.000 -0.032 0.000 1.289 163 I HN 0.080 nan 8.210 nan 0.000 0.438 164 V N 7.375 127.287 119.914 -0.003 0.000 2.326 164 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 164 V C -0.019 176.081 176.094 0.010 0.000 1.015 164 V CA -0.340 61.965 62.300 0.009 0.000 0.823 164 V CB 1.168 33.002 31.823 0.019 0.000 1.009 164 V HN 0.455 nan 8.190 nan 0.000 0.436 165 I N 7.080 127.657 120.570 0.012 0.000 2.377 165 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 165 I C -2.411 173.730 176.117 0.041 0.000 0.987 165 I CA -2.274 59.034 61.300 0.015 0.000 1.185 165 I CB 2.312 40.311 38.000 -0.002 0.000 1.341 165 I HN 0.376 nan 8.210 nan 0.000 0.455 166 P HA 0.153 nan 4.420 nan 0.000 0.271 166 P C -0.040 177.303 177.300 0.070 0.000 1.220 166 P CA -0.207 62.928 63.100 0.059 0.000 0.768 166 P CB 0.498 32.219 31.700 0.035 0.000 0.848 167 N N 2.585 121.342 118.700 0.095 0.000 2.132 167 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 167 N C 2.050 177.600 175.510 0.068 0.000 1.015 167 N CA 1.983 55.087 53.050 0.091 0.000 0.864 167 N CB -0.945 37.595 38.487 0.088 0.000 1.006 167 N HN 0.572 nan 8.380 nan 0.000 0.430 168 G N 0.887 109.722 108.800 0.058 0.000 2.418 168 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.217 168 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.217 168 G C 1.545 176.461 174.900 0.027 0.000 1.158 168 G CA 0.784 45.906 45.100 0.035 0.000 0.771 168 G HN 0.324 nan 8.290 nan 0.000 0.545 169 K N 0.076 120.493 120.400 0.028 0.000 2.057 169 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 169 K C 2.527 179.143 176.600 0.026 0.000 1.049 169 K CA 0.926 57.225 56.287 0.019 0.000 0.931 169 K CB -0.253 32.256 32.500 0.014 0.000 0.714 169 K HN 0.361 nan 8.250 nan 0.000 0.440 170 I N 0.758 121.355 120.570 0.046 0.000 2.163 170 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 170 I C 2.344 178.499 176.117 0.064 0.000 1.085 170 I CA 0.951 62.293 61.300 0.071 0.000 1.347 170 I CB -0.238 37.846 38.000 0.139 0.000 1.044 170 I HN 0.193 nan 8.210 nan 0.000 0.408 171 I N 0.771 121.369 120.570 0.047 0.000 2.676 171 I HA -0.122 4.047 4.170 -0.000 0.000 0.259 171 I C 2.105 178.220 176.117 -0.003 0.000 1.194 171 I CA 1.045 62.355 61.300 0.017 0.000 1.473 171 I CB -0.252 37.750 38.000 0.003 0.000 1.096 171 I HN 0.107 nan 8.210 nan 0.000 0.443 172 A N -0.662 122.159 122.820 0.002 0.000 2.387 172 A HA 0.650 4.970 4.320 -0.000 0.000 0.234 172 A C 1.138 178.719 177.584 -0.006 0.000 1.253 172 A CA 0.299 52.332 52.037 -0.007 0.000 0.894 172 A CB -0.703 18.293 19.000 -0.005 0.000 0.963 172 A HN 0.343 nan 8.150 nan 0.000 0.508 173 G N -0.534 108.266 108.800 0.001 0.000 2.568 173 G HA2 0.458 4.418 3.960 -0.000 0.000 0.313 173 G HA3 0.458 4.418 3.960 -0.000 0.000 0.313 173 G C -0.796 174.103 174.900 -0.002 0.000 1.227 173 G CA -0.764 44.335 45.100 -0.002 0.000 0.979 173 G HN 0.140 nan 8.290 nan 0.000 0.486 174 N N -0.528 118.166 118.700 -0.009 0.000 2.441 174 N HA 0.155 4.895 4.740 -0.000 0.000 0.251 174 N C -0.208 175.300 175.510 -0.003 0.000 1.242 174 N CA 0.261 53.303 53.050 -0.013 0.000 0.898 174 N CB 0.962 39.435 38.487 -0.023 0.000 1.100 174 N HN 0.272 nan 8.380 nan 0.000 0.443 175 I N 2.596 123.169 120.570 0.004 0.000 2.390 175 I HA 0.313 4.483 4.170 -0.000 0.000 0.283 175 I C -0.155 175.951 176.117 -0.018 0.000 1.016 175 I CA -0.507 60.809 61.300 0.027 0.000 1.151 175 I CB 0.779 38.846 38.000 0.111 0.000 1.293 175 I HN 0.224 nan 8.210 nan 0.000 0.458 176 I N 6.251 126.780 120.570 -0.069 0.000 2.315 176 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 176 I C 0.173 176.188 176.117 -0.169 0.000 1.006 176 I CA -0.158 61.040 61.300 -0.169 0.000 1.265 176 I CB 0.849 38.703 38.000 -0.243 0.000 1.387 176 I HN 0.518 nan 8.210 nan 0.000 0.475 177 N N 6.438 125.040 118.700 -0.163 0.000 2.518 177 N HA 0.245 4.985 4.740 -0.000 0.000 0.254 177 N C 0.253 175.716 175.510 -0.078 0.000 0.979 177 N CA -0.344 52.681 53.050 -0.042 0.000 0.930 177 N CB 0.851 39.368 38.487 0.050 0.000 1.152 177 N HN 0.358 nan 8.380 nan 0.000 0.505 178 F N 1.095 121.087 119.950 0.070 0.000 2.407 178 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 178 F C 2.025 177.877 175.800 0.086 0.000 1.097 178 F CA 0.716 58.776 58.000 0.099 0.000 1.422 178 F CB 0.428 39.551 39.000 0.206 0.000 1.067 178 F HN 0.426 nan 8.300 nan 0.000 0.539 179 S N -1.495 114.348 115.700 0.240 0.000 2.520 179 S HA 0.100 4.570 4.470 -0.000 0.000 0.219 179 S C 1.794 176.467 174.600 0.121 0.000 1.028 179 S CA -0.327 57.978 58.200 0.176 0.000 0.921 179 S CB 0.226 63.533 63.200 0.180 0.000 0.844 179 S HN 0.200 nan 8.310 nan 0.000 0.495 180 R N 1.537 122.101 120.500 0.106 0.000 2.115 180 R HA 0.087 4.427 4.340 -0.000 0.000 0.226 180 R C 0.435 176.777 176.300 0.071 0.000 1.100 180 R CA 0.833 56.983 56.100 0.083 0.000 0.980 180 R CB 0.118 30.462 30.300 0.074 0.000 0.875 180 R HN 0.162 nan 8.270 nan 0.000 0.445 181 E N 0.186 120.431 120.200 0.075 0.000 2.338 181 E HA 0.043 4.393 4.350 -0.000 0.000 0.272 181 E C -1.746 174.908 176.600 0.090 0.000 1.029 181 E CA -1.811 54.636 56.400 0.079 0.000 0.872 181 E CB 1.316 31.072 29.700 0.092 0.000 1.015 181 E HN 0.007 nan 8.360 nan 0.000 0.417 182 P HA 0.033 nan 4.420 nan 0.000 0.239 182 P C -0.321 177.039 177.300 0.099 0.000 1.188 182 P CA 0.210 63.356 63.100 0.077 0.000 0.794 182 P CB 0.565 32.298 31.700 0.054 0.000 0.937 183 V N 0.145 120.142 119.914 0.140 0.000 2.638 183 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 183 V C -0.792 175.534 176.094 0.385 0.000 1.052 183 V CA -0.880 61.550 62.300 0.217 0.000 0.885 183 V CB 2.525 34.451 31.823 0.172 0.000 0.999 183 V HN -0.092 nan 8.190 nan 0.000 0.424 184 R N 4.106 124.808 120.500 0.337 0.000 2.922 184 R HA 0.681 5.021 4.340 -0.000 0.000 0.256 184 R C -1.214 174.955 176.300 -0.218 0.000 1.138 184 R CA -1.091 55.093 56.100 0.140 0.000 0.995 184 R CB 1.986 32.307 30.300 0.034 0.000 1.226 184 R HN 0.606 nan 8.270 nan 0.000 0.481 185 R N 1.760 121.856 120.500 -0.673 0.000 2.483 185 R HA 0.284 4.624 4.340 -0.000 0.000 0.303 185 R C -1.394 174.571 176.300 -0.558 0.000 0.987 185 R CA -0.485 55.025 56.100 -0.984 0.000 0.881 185 R CB 1.033 30.067 30.300 -2.110 0.000 1.177 185 R HN 0.662 nan 8.270 nan 0.000 0.451 186 N N 2.389 120.836 118.700 -0.421 0.000 2.525 186 N HA 0.070 4.810 4.740 -0.000 0.000 0.271 186 N C -0.698 174.535 175.510 -0.462 0.000 1.194 186 N CA 0.123 52.920 53.050 -0.423 0.000 0.964 186 N CB 1.459 39.669 38.487 -0.461 0.000 1.126 186 N HN 0.548 nan 8.380 nan 0.000 0.452 187 E N 1.959 121.881 120.200 -0.464 0.000 2.216 187 E HA 0.258 4.608 4.350 -0.000 0.000 0.260 187 E C -1.270 175.111 176.600 -0.364 0.000 0.880 187 E CA -0.458 55.752 56.400 -0.316 0.000 0.765 187 E CB 0.625 30.226 29.700 -0.165 0.000 1.174 187 E HN 0.289 nan 8.360 nan 0.000 0.417 188 F N 4.006 123.968 119.950 0.020 0.000 2.385 188 F HA 0.453 4.980 4.527 -0.000 0.000 0.336 188 F C 0.480 176.298 175.800 0.031 0.000 1.100 188 F CA -0.684 57.319 58.000 0.005 0.000 1.116 188 F CB 1.048 39.988 39.000 -0.099 0.000 1.166 188 F HN 0.329 nan 8.300 nan 0.000 0.511 189 I N 4.494 125.195 120.570 0.219 0.000 2.382 189 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 189 I C -1.094 175.119 176.117 0.160 0.000 1.007 189 I CA -0.569 60.831 61.300 0.167 0.000 1.142 189 I CB 1.213 39.280 38.000 0.112 0.000 1.289 189 I HN 0.391 nan 8.210 nan 0.000 0.453 190 I N 5.774 126.458 120.570 0.190 0.000 2.404 190 I HA 0.465 4.634 4.170 -0.000 0.000 0.293 190 I C 0.565 176.859 176.117 0.295 0.000 0.992 190 I CA -0.179 61.235 61.300 0.191 0.000 1.149 190 I CB 1.864 39.950 38.000 0.144 0.000 1.315 190 I HN 0.472 nan 8.210 nan 0.000 0.446 191 G N 5.770 114.740 108.800 0.284 0.000 2.368 191 G HA2 0.633 4.593 3.960 -0.000 0.000 0.320 191 G HA3 0.633 4.593 3.960 -0.000 0.000 0.320 191 G C -0.704 174.421 174.900 0.376 0.000 1.158 191 G CA -0.484 44.788 45.100 0.286 0.000 0.912 191 G HN 0.585 nan 8.290 nan 0.000 0.456 192 V N 0.123 120.228 119.914 0.318 0.000 3.046 192 V HA 0.937 5.057 4.120 -0.000 0.000 0.316 192 V C 0.522 176.695 176.094 0.131 0.000 1.104 192 V CA -0.971 61.461 62.300 0.221 0.000 1.006 192 V CB 1.362 33.287 31.823 0.170 0.000 1.058 192 V HN 1.226 nan 8.190 nan 0.000 0.440 193 A N 0.692 123.559 122.820 0.078 0.000 2.425 193 A HA 0.477 4.797 4.320 -0.000 0.000 0.242 193 A C 0.412 178.066 177.584 0.115 0.000 1.077 193 A CA 0.000 52.104 52.037 0.112 0.000 0.781 193 A CB -0.320 18.720 19.000 0.066 0.000 1.020 193 A HN 1.004 nan 8.150 nan 0.000 0.494 194 Y N 0.562 120.884 120.300 0.036 0.000 2.256 194 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 194 Y C 1.979 177.891 175.900 0.020 0.000 1.155 194 Y CA 2.343 60.462 58.100 0.031 0.000 1.203 194 Y CB 0.053 38.525 38.460 0.020 0.000 0.980 194 Y HN 0.794 nan 8.280 nan 0.000 0.530 195 D N -1.302 119.186 120.400 0.147 0.000 2.325 195 D HA 0.013 4.653 4.640 -0.000 0.000 0.234 195 D C 0.036 176.346 176.300 0.017 0.000 1.122 195 D CA 0.152 54.194 54.000 0.070 0.000 0.850 195 D CB -0.318 40.512 40.800 0.049 0.000 0.921 195 D HN 0.033 nan 8.370 nan 0.000 0.513 196 S N 0.641 116.344 115.700 0.005 0.000 2.584 196 S HA 0.052 4.522 4.470 -0.000 0.000 0.273 196 S C -0.045 174.533 174.600 -0.037 0.000 1.311 196 S CA -0.670 57.500 58.200 -0.050 0.000 1.034 196 S CB 1.500 64.651 63.200 -0.082 0.000 0.939 196 S HN 0.195 nan 8.310 nan 0.000 0.513 197 D N 2.140 122.493 120.400 -0.078 0.000 2.358 197 D HA 0.038 4.678 4.640 -0.000 0.000 0.258 197 D C 1.233 177.505 176.300 -0.046 0.000 1.223 197 D CA -0.358 53.608 54.000 -0.057 0.000 0.886 197 D CB 0.376 41.128 40.800 -0.079 0.000 1.120 197 D HN 0.242 nan 8.370 nan 0.000 0.482 198 I N 3.360 123.948 120.570 0.030 0.000 2.163 198 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 198 I C 1.737 177.883 176.117 0.047 0.000 1.085 198 I CA 1.008 62.385 61.300 0.129 0.000 1.347 198 I CB -0.840 37.242 38.000 0.136 0.000 1.044 198 I HN 0.420 nan 8.210 nan 0.000 0.408 199 D N 0.471 120.874 120.400 0.005 0.000 2.117 199 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 199 D C 2.211 178.466 176.300 -0.076 0.000 0.987 199 D CA 1.047 55.035 54.000 -0.019 0.000 0.829 199 D CB -0.141 40.650 40.800 -0.015 0.000 0.961 199 D HN 0.457 nan 8.370 nan 0.000 0.460 200 Q N 0.427 120.159 119.800 -0.113 0.000 2.079 200 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 200 Q C 2.220 178.064 176.000 -0.260 0.000 0.974 200 Q CA 0.893 56.596 55.803 -0.168 0.000 0.840 200 Q CB 0.157 28.785 28.738 -0.184 0.000 0.898 200 Q HN 0.063 nan 8.270 nan 0.000 0.430 201 V N 1.426 121.124 119.914 -0.361 0.000 2.287 201 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 201 V C 2.252 178.112 176.094 -0.390 0.000 1.053 201 V CA 2.021 63.983 62.300 -0.563 0.000 1.027 201 V CB -0.473 30.781 31.823 -0.948 0.000 0.646 201 V HN 0.352 nan 8.190 nan 0.000 0.447 202 K N -0.434 119.797 120.400 -0.283 0.000 2.063 202 K HA -0.290 4.030 4.320 -0.000 0.000 0.208 202 K C 2.255 178.815 176.600 -0.067 0.000 1.048 202 K CA 1.963 58.182 56.287 -0.112 0.000 0.928 202 K CB -0.213 32.288 32.500 0.002 0.000 0.713 202 K HN 0.395 nan 8.250 nan 0.000 0.442 203 Q N 1.261 121.015 119.800 -0.077 0.000 2.079 203 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 203 Q C 1.856 177.830 176.000 -0.042 0.000 0.974 203 Q CA 1.339 57.112 55.803 -0.050 0.000 0.840 203 Q CB -0.077 28.628 28.738 -0.055 0.000 0.898 203 Q HN 0.295 nan 8.270 nan 0.000 0.430 204 I N -0.278 120.257 120.570 -0.059 0.000 2.202 204 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 204 I C 2.079 178.219 176.117 0.038 0.000 1.091 204 I CA 0.920 62.217 61.300 -0.005 0.000 1.368 204 I CB -0.323 37.679 38.000 0.005 0.000 1.058 204 I HN 0.216 nan 8.210 nan 0.000 0.410 205 L N 0.012 121.266 121.223 0.053 0.000 1.989 205 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 205 L C 2.671 179.536 176.870 -0.008 0.000 1.071 205 L CA 1.785 56.633 54.840 0.014 0.000 0.749 205 L CB -0.984 41.078 42.059 0.005 0.000 0.890 205 L HN 0.224 nan 8.230 nan 0.000 0.431 206 T N -0.521 114.034 114.554 0.002 0.000 2.759 206 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 206 T C 1.682 176.386 174.700 0.006 0.000 1.042 206 T CA 1.397 63.504 62.100 0.011 0.000 1.140 206 T CB -0.231 68.646 68.868 0.015 0.000 0.864 206 T HN 0.282 nan 8.240 nan 0.000 0.455 207 N N 0.674 119.373 118.700 -0.002 0.000 2.459 207 N HA 0.136 4.876 4.740 -0.000 0.000 0.181 207 N C 1.738 177.244 175.510 -0.007 0.000 1.046 207 N CA 0.452 53.501 53.050 -0.003 0.000 0.904 207 N CB -0.130 38.353 38.487 -0.006 0.000 0.964 207 N HN 0.423 nan 8.380 nan 0.000 0.444 208 I N 1.141 121.701 120.570 -0.017 0.000 2.193 208 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 208 I C 2.209 178.308 176.117 -0.030 0.000 1.084 208 I CA 0.804 62.082 61.300 -0.037 0.000 1.365 208 I CB -0.178 37.773 38.000 -0.081 0.000 1.064 208 I HN 0.049 nan 8.210 nan 0.000 0.410 209 I N -1.601 118.955 120.570 -0.024 0.000 2.439 209 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 209 I C 2.420 178.552 176.117 0.025 0.000 1.139 209 I CA 1.153 62.457 61.300 0.007 0.000 1.438 209 I CB -0.595 37.424 38.000 0.032 0.000 1.085 209 I HN 0.211 nan 8.210 nan 0.000 0.427 210 Q N 1.799 121.611 119.800 0.020 0.000 2.135 210 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 210 Q C 2.558 178.570 176.000 0.020 0.000 0.981 210 Q CA 2.388 58.205 55.803 0.023 0.000 0.856 210 Q CB -0.250 28.498 28.738 0.017 0.000 0.902 210 Q HN 0.817 nan 8.270 nan 0.000 0.425 211 S N -0.626 115.082 115.700 0.013 0.000 2.478 211 S HA -0.010 4.460 4.470 -0.000 0.000 0.222 211 S C 0.787 175.396 174.600 0.016 0.000 1.008 211 S CA -0.086 58.121 58.200 0.012 0.000 0.928 211 S CB 0.113 63.316 63.200 0.005 0.000 0.781 211 S HN 0.107 nan 8.310 nan 0.000 0.518 212 E N 2.656 122.866 120.200 0.018 0.000 2.292 212 E HA 0.107 4.457 4.350 -0.000 0.000 0.265 212 E C 0.002 176.624 176.600 0.037 0.000 1.093 212 E CA -0.023 56.393 56.400 0.027 0.000 0.922 212 E CB 0.235 29.952 29.700 0.029 0.000 1.001 212 E HN 0.142 nan 8.360 nan 0.000 0.444 213 D N 4.383 124.804 120.400 0.035 0.000 2.178 213 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 213 D C 1.152 177.480 176.300 0.047 0.000 0.974 213 D CA 0.912 54.935 54.000 0.037 0.000 0.841 213 D CB 0.077 40.896 40.800 0.031 0.000 0.953 213 D HN 0.464 nan 8.370 nan 0.000 0.478 214 R N -0.014 120.517 120.500 0.053 0.000 2.280 214 R HA 0.121 4.461 4.340 -0.000 0.000 0.207 214 R C 0.640 176.987 176.300 0.078 0.000 1.043 214 R CA 0.118 56.255 56.100 0.062 0.000 1.006 214 R CB 0.129 30.466 30.300 0.063 0.000 0.885 214 R HN 0.182 nan 8.270 nan 0.000 0.467 215 I N 2.084 122.703 120.570 0.083 0.000 2.396 215 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 215 I C -0.250 175.928 176.117 0.102 0.000 1.056 215 I CA -0.516 60.848 61.300 0.107 0.000 1.365 215 I CB 0.904 38.968 38.000 0.106 0.000 1.407 215 I HN -0.073 nan 8.210 nan 0.000 0.509 216 L N 9.173 130.472 121.223 0.127 0.000 2.530 216 L HA 0.042 4.382 4.340 -0.000 0.000 0.273 216 L C 1.450 178.373 176.870 0.089 0.000 1.141 216 L CA 0.415 55.314 54.840 0.099 0.000 0.905 216 L CB 0.093 42.215 42.059 0.104 0.000 1.202 216 L HN 0.479 nan 8.230 nan 0.000 0.473 217 K N 1.754 122.190 120.400 0.059 0.000 2.365 217 K HA -0.029 4.291 4.320 -0.000 0.000 0.197 217 K C 0.871 177.490 176.600 0.032 0.000 1.042 217 K CA 0.475 56.793 56.287 0.051 0.000 0.987 217 K CB 0.044 32.568 32.500 0.039 0.000 0.779 217 K HN 0.699 nan 8.250 nan 0.000 0.484 218 D N 0.515 120.922 120.400 0.013 0.000 2.328 218 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 218 D C 0.692 176.966 176.300 -0.043 0.000 1.066 218 D CA 0.077 54.070 54.000 -0.012 0.000 0.861 218 D CB 0.116 40.904 40.800 -0.020 0.000 0.912 218 D HN -0.024 nan 8.370 nan 0.000 0.521 219 R N 0.001 120.479 120.500 -0.038 0.000 2.960 219 R HA 0.265 4.605 4.340 -0.000 0.000 0.249 219 R C -0.486 175.821 176.300 0.012 0.000 1.192 219 R CA -0.853 55.181 56.100 -0.109 0.000 1.035 219 R CB 1.329 31.460 30.300 -0.282 0.000 1.234 219 R HN -0.079 nan 8.270 nan 0.000 0.493 220 E N 1.173 121.389 120.200 0.028 0.000 2.760 220 E HA -0.187 4.163 4.350 -0.000 0.000 0.268 220 E C -0.864 175.885 176.600 0.248 0.000 0.935 220 E CA 1.084 57.603 56.400 0.199 0.000 0.960 220 E CB 0.384 30.317 29.700 0.387 0.000 0.931 220 E HN 0.347 nan 8.360 nan 0.000 0.483 221 M N 3.964 123.664 119.600 0.168 0.000 2.400 221 M HA 0.111 4.591 4.480 -0.000 0.000 0.241 221 M C -1.224 175.149 176.300 0.123 0.000 1.158 221 M CA -0.221 55.167 55.300 0.147 0.000 0.613 221 M CB 1.462 34.130 32.600 0.113 0.000 1.615 221 M HN 0.276 nan 8.290 nan 0.000 0.371 222 T N 1.272 115.906 114.554 0.133 0.000 2.729 222 T HA 0.426 4.775 4.350 -0.000 0.000 0.296 222 T C -0.141 174.633 174.700 0.123 0.000 0.928 222 T CA -0.209 61.961 62.100 0.116 0.000 1.045 222 T CB 0.985 69.920 68.868 0.112 0.000 0.902 222 T HN 0.186 nan 8.240 nan 0.000 0.500 223 V N 5.768 125.753 119.914 0.118 0.000 2.407 223 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 223 V C 0.115 176.311 176.094 0.170 0.000 1.018 223 V CA -0.676 61.709 62.300 0.141 0.000 0.842 223 V CB 1.305 33.191 31.823 0.106 0.000 0.996 223 V HN 0.749 nan 8.190 nan 0.000 0.426 224 R N 2.839 123.475 120.500 0.226 0.000 2.663 224 R HA 0.490 4.830 4.340 -0.000 0.000 0.267 224 R C -1.525 174.877 176.300 0.170 0.000 1.038 224 R CA -1.022 55.201 56.100 0.205 0.000 0.886 224 R CB 2.136 32.498 30.300 0.104 0.000 1.249 224 R HN 0.581 nan 8.270 nan 0.000 0.463 225 L N 2.563 123.778 121.223 -0.013 0.000 2.433 225 L HA 0.181 4.521 4.340 -0.000 0.000 0.275 225 L C 0.260 176.976 176.870 -0.257 0.000 1.128 225 L CA 0.770 55.320 54.840 -0.483 0.000 0.875 225 L CB 0.393 42.178 42.059 -0.455 0.000 1.171 225 L HN 0.696 nan 8.230 nan 0.000 0.463 226 N N 2.969 121.515 118.700 -0.256 0.000 2.516 226 N HA 0.106 4.846 4.740 -0.000 0.000 0.197 226 N C -0.558 174.889 175.510 -0.106 0.000 1.064 226 N CA 0.374 53.355 53.050 -0.114 0.000 0.866 226 N CB 0.482 38.941 38.487 -0.047 0.000 1.255 226 N HN 0.734 nan 8.380 nan 0.000 0.447 227 E N 0.440 120.553 120.200 -0.144 0.000 2.274 227 E HA 0.230 4.580 4.350 -0.000 0.000 0.269 227 E C -1.303 175.223 176.600 -0.123 0.000 0.891 227 E CA -0.481 55.863 56.400 -0.092 0.000 0.784 227 E CB 1.006 30.682 29.700 -0.040 0.000 1.225 227 E HN 0.095 nan 8.360 nan 0.000 0.412 228 L N 4.343 125.521 121.223 -0.076 0.000 2.385 228 L HA 0.400 4.739 4.340 -0.000 0.000 0.281 228 L C 0.755 177.670 176.870 0.075 0.000 1.106 228 L CA -0.152 54.670 54.840 -0.029 0.000 0.856 228 L CB 0.579 42.662 42.059 0.040 0.000 1.186 228 L HN 0.610 nan 8.230 nan 0.000 0.453 229 G N 1.383 110.257 108.800 0.124 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 0.727 175.755 174.900 0.213 0.000 1.344 229 G CA 0.161 45.346 45.100 0.141 0.000 1.050 229 G HN 0.637 nan 8.290 nan 0.000 0.532 230 A N -0.581 122.327 122.820 0.145 0.000 1.845 230 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 230 A C 1.930 179.589 177.584 0.126 0.000 1.195 230 A CA 2.481 54.585 52.037 0.110 0.000 0.616 230 A CB -0.378 18.672 19.000 0.083 0.000 0.832 230 A HN 0.781 nan 8.150 nan 0.000 0.443 231 S N -1.363 114.443 115.700 0.177 0.000 2.900 231 S HA 0.343 4.813 4.470 -0.000 0.000 0.253 231 S C -0.189 174.593 174.600 0.303 0.000 1.029 231 S CA 0.180 58.492 58.200 0.186 0.000 1.096 231 S CB 0.277 63.555 63.200 0.130 0.000 1.067 231 S HN 0.866 nan 8.310 nan 0.000 0.610 232 S N 0.574 116.486 115.700 0.354 0.000 2.537 232 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 232 S C -0.895 173.710 174.600 0.008 0.000 1.142 232 S CA -0.807 57.528 58.200 0.225 0.000 0.870 232 S CB 0.994 64.296 63.200 0.169 0.000 1.112 232 S HN 0.215 nan 8.310 nan 0.000 0.466 233 I N 2.621 123.042 120.570 -0.248 0.000 2.441 233 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 233 I C -0.510 175.529 176.117 -0.129 0.000 1.049 233 I CA -0.391 60.677 61.300 -0.386 0.000 1.381 233 I CB 0.606 38.343 38.000 -0.439 0.000 1.409 233 I HN 0.579 nan 8.210 nan 0.000 0.523 234 N N 7.212 125.799 118.700 -0.190 0.000 2.446 234 N HA 0.376 5.116 4.740 -0.000 0.000 0.265 234 N C -0.998 174.407 175.510 -0.175 0.000 0.975 234 N CA -0.311 52.708 53.050 -0.052 0.000 0.928 234 N CB 1.188 39.667 38.487 -0.013 0.000 1.160 234 N HN 0.249 nan 8.380 nan 0.000 0.495 235 F N 0.479 120.464 119.950 0.059 0.000 2.399 235 F HA 0.375 4.902 4.527 -0.000 0.000 0.334 235 F C 0.751 176.597 175.800 0.077 0.000 1.097 235 F CA -0.828 57.212 58.000 0.066 0.000 1.076 235 F CB 1.384 40.441 39.000 0.096 0.000 1.162 235 F HN 0.006 nan 8.300 nan 0.000 0.495 236 V N 4.924 124.971 119.914 0.221 0.000 2.435 236 V HA 0.649 4.769 4.120 -0.000 0.000 0.290 236 V C -1.093 175.121 176.094 0.200 0.000 1.030 236 V CA -0.527 61.877 62.300 0.174 0.000 0.881 236 V CB 1.686 33.568 31.823 0.099 0.000 0.983 236 V HN 0.504 nan 8.190 nan 0.000 0.445 237 V N 7.845 127.890 119.914 0.219 0.000 2.448 237 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 237 V C -0.178 176.044 176.094 0.213 0.000 1.025 237 V CA -0.695 61.743 62.300 0.230 0.000 0.859 237 V CB 1.952 33.930 31.823 0.258 0.000 0.988 237 V HN 0.891 nan 8.190 nan 0.000 0.431 238 R N 3.236 123.820 120.500 0.140 0.000 2.502 238 R HA 0.789 5.129 4.340 -0.000 0.000 0.300 238 R C -1.335 175.010 176.300 0.074 0.000 0.984 238 R CA -0.560 55.566 56.100 0.044 0.000 0.882 238 R CB 2.329 32.637 30.300 0.012 0.000 1.180 238 R HN 0.651 nan 8.270 nan 0.000 0.444 239 V N -0.809 119.115 119.914 0.016 0.000 2.888 239 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 239 V C -1.285 174.818 176.094 0.014 0.000 1.114 239 V CA -1.227 61.139 62.300 0.111 0.000 0.940 239 V CB 1.716 33.642 31.823 0.172 0.000 1.021 239 V HN 0.646 nan 8.190 nan 0.000 0.426 240 W N 1.820 123.146 121.300 0.043 0.000 2.449 240 W HA 0.828 5.488 4.660 -0.000 0.000 0.331 240 W C 0.419 176.958 176.519 0.032 0.000 1.119 240 W CA 0.115 57.477 57.345 0.029 0.000 1.240 240 W CB 2.076 31.550 29.460 0.023 0.000 1.251 240 W HN 0.856 nan 8.180 nan 0.000 0.576 241 S N 1.154 117.013 115.700 0.265 0.000 2.638 241 S HA 0.352 4.822 4.470 -0.000 0.000 0.274 241 S C -0.792 173.901 174.600 0.155 0.000 1.157 241 S CA -1.203 57.096 58.200 0.166 0.000 0.826 241 S CB 1.172 64.432 63.200 0.099 0.000 1.139 241 S HN 0.350 nan 8.310 nan 0.000 0.474 242 N N 1.219 119.984 118.700 0.108 0.000 2.416 242 N HA 0.120 4.860 4.740 -0.000 0.000 0.246 242 N C 1.163 176.717 175.510 0.074 0.000 1.260 242 N CA 0.044 53.148 53.050 0.090 0.000 0.897 242 N CB 0.699 39.225 38.487 0.065 0.000 1.110 242 N HN 0.556 nan 8.380 nan 0.000 0.439 243 S N 1.018 116.761 115.700 0.072 0.000 2.383 243 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 243 S C 1.830 176.442 174.600 0.020 0.000 1.030 243 S CA 1.701 59.933 58.200 0.053 0.000 1.002 243 S CB -0.428 62.813 63.200 0.069 0.000 0.829 243 S HN 0.742 nan 8.310 nan 0.000 0.467 244 G N 0.899 109.713 108.800 0.024 0.000 2.418 244 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 244 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 244 G C 1.111 176.012 174.900 0.002 0.000 1.158 244 G CA 1.052 46.158 45.100 0.009 0.000 0.771 244 G HN 0.494 nan 8.290 nan 0.000 0.545 245 D N 0.030 120.441 120.400 0.018 0.000 2.277 245 D HA -0.020 4.619 4.640 -0.000 0.000 0.208 245 D C 2.387 178.687 176.300 -0.000 0.000 0.962 245 D CA 0.021 54.035 54.000 0.023 0.000 0.865 245 D CB -0.104 40.723 40.800 0.045 0.000 0.939 245 D HN 0.283 nan 8.370 nan 0.000 0.510 246 L N 0.761 121.970 121.223 -0.024 0.000 2.064 246 L HA -0.339 4.001 4.340 -0.000 0.000 0.216 246 L C 2.373 179.167 176.870 -0.126 0.000 1.077 246 L CA 1.678 56.480 54.840 -0.064 0.000 0.766 246 L CB -0.034 41.971 42.059 -0.090 0.000 0.890 246 L HN -0.055 nan 8.230 nan 0.000 0.435 247 Q N 0.022 119.704 119.800 -0.198 0.000 2.016 247 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 247 Q C 1.908 177.715 176.000 -0.322 0.000 0.978 247 Q CA 2.385 57.947 55.803 -0.402 0.000 0.833 247 Q CB -0.269 28.195 28.738 -0.457 0.000 0.895 247 Q HN 0.567 nan 8.270 nan 0.000 0.427 248 N N -1.024 117.643 118.700 -0.055 0.000 2.244 248 N HA -0.099 4.640 4.740 -0.000 0.000 0.183 248 N C 1.551 177.163 175.510 0.171 0.000 1.016 248 N CA 1.190 54.339 53.050 0.165 0.000 0.866 248 N CB -0.087 38.501 38.487 0.168 0.000 0.980 248 N HN 0.045 nan 8.380 nan 0.000 0.430 249 V N 0.222 120.201 119.914 0.108 0.000 2.343 249 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 249 V C 1.792 178.018 176.094 0.220 0.000 1.051 249 V CA 1.539 63.923 62.300 0.139 0.000 1.036 249 V CB -0.659 31.233 31.823 0.115 0.000 0.654 249 V HN 0.385 nan 8.190 nan 0.000 0.451 250 Y N -0.638 119.701 120.300 0.065 0.000 2.097 250 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 250 Y C 2.393 178.448 175.900 0.259 0.000 1.152 250 Y CA 2.163 60.367 58.100 0.173 0.000 1.136 250 Y CB -0.258 38.095 38.460 -0.180 0.000 0.975 250 Y HN 0.214 nan 8.280 nan 0.000 0.498 251 W N 1.312 122.830 121.300 0.364 0.000 2.358 251 W HA -0.209 4.451 4.660 -0.000 0.000 0.303 251 W C 2.211 178.756 176.519 0.044 0.000 1.208 251 W CA 1.536 59.010 57.345 0.214 0.000 1.274 251 W CB -1.025 28.526 29.460 0.152 0.000 1.138 251 W HN 0.287 nan 8.180 nan 0.000 0.515 252 D N -0.326 120.243 120.400 0.282 0.000 2.117 252 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 252 D C 2.204 178.507 176.300 0.005 0.000 0.982 252 D CA 1.381 55.454 54.000 0.121 0.000 0.828 252 D CB -0.236 40.630 40.800 0.110 0.000 0.967 252 D HN -0.043 nan 8.370 nan 0.000 0.464 253 V N 1.374 121.262 119.914 -0.044 0.000 2.626 253 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 253 V C 2.288 178.138 176.094 -0.407 0.000 1.067 253 V CA 0.803 62.955 62.300 -0.247 0.000 1.081 253 V CB -0.224 31.380 31.823 -0.366 0.000 0.686 253 V HN 0.113 nan 8.190 nan 0.000 0.468 254 L N 0.480 121.510 121.223 -0.322 0.000 2.034 254 L HA -0.051 4.289 4.340 -0.000 0.000 0.203 254 L C 2.453 179.203 176.870 -0.200 0.000 1.074 254 L CA 2.275 56.916 54.840 -0.333 0.000 0.748 254 L CB -0.875 41.054 42.059 -0.217 0.000 0.905 254 L HN 0.413 nan 8.230 nan 0.000 0.439 255 E N -0.536 119.611 120.200 -0.088 0.000 2.108 255 E HA -0.379 3.971 4.350 -0.000 0.000 0.203 255 E C 2.347 178.898 176.600 -0.081 0.000 1.022 255 E CA 1.930 58.291 56.400 -0.064 0.000 0.823 255 E CB -0.116 29.568 29.700 -0.026 0.000 0.744 255 E HN 0.357 nan 8.360 nan 0.000 0.456 256 R N 0.320 120.758 120.500 -0.104 0.000 2.070 256 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 256 R C 2.441 178.666 176.300 -0.125 0.000 1.138 256 R CA 1.918 57.959 56.100 -0.098 0.000 0.936 256 R CB -0.477 29.757 30.300 -0.109 0.000 0.839 256 R HN 0.278 nan 8.270 nan 0.000 0.429 257 I N 0.827 121.248 120.570 -0.249 0.000 2.145 257 I HA -0.385 3.785 4.170 -0.000 0.000 0.244 257 I C 2.325 178.299 176.117 -0.238 0.000 1.075 257 I CA 1.810 62.877 61.300 -0.389 0.000 1.332 257 I CB -0.424 37.202 38.000 -0.623 0.000 1.033 257 I HN 0.217 nan 8.210 nan 0.000 0.410 258 K N 1.479 121.810 120.400 -0.114 0.000 2.032 258 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 258 K C 2.129 178.830 176.600 0.168 0.000 1.048 258 K CA 1.671 58.024 56.287 0.110 0.000 0.927 258 K CB -0.291 32.179 32.500 -0.050 0.000 0.712 258 K HN 0.163 nan 8.250 nan 0.000 0.441 259 R N 0.253 120.791 120.500 0.063 0.000 2.070 259 R HA -0.070 4.270 4.340 -0.000 0.000 0.233 259 R C 2.351 178.702 176.300 0.084 0.000 1.137 259 R CA 1.625 57.761 56.100 0.061 0.000 0.945 259 R CB -0.347 29.966 30.300 0.022 0.000 0.845 259 R HN 0.308 nan 8.270 nan 0.000 0.430 260 E N 0.259 120.513 120.200 0.090 0.000 2.058 260 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 260 E C 1.970 178.676 176.600 0.177 0.000 0.997 260 E CA 1.182 57.650 56.400 0.114 0.000 0.801 260 E CB -0.281 29.494 29.700 0.125 0.000 0.746 260 E HN 0.196 nan 8.360 nan 0.000 0.450 261 F N 2.016 121.927 119.950 -0.066 0.000 2.120 261 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 261 F C 2.107 177.793 175.800 -0.189 0.000 1.095 261 F CA 1.266 59.161 58.000 -0.176 0.000 1.249 261 F CB -0.646 38.176 39.000 -0.296 0.000 0.995 261 F HN -0.015 nan 8.300 nan 0.000 0.480 262 D N -0.322 120.133 120.400 0.092 0.000 2.084 262 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 262 D C 2.353 178.650 176.300 -0.006 0.000 0.985 262 D CA 1.559 55.573 54.000 0.024 0.000 0.826 262 D CB -0.682 40.163 40.800 0.075 0.000 0.978 262 D HN 0.179 nan 8.370 nan 0.000 0.456 263 A N 0.417 123.245 122.820 0.012 0.000 2.015 263 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 263 A C 2.092 179.656 177.584 -0.033 0.000 1.163 263 A CA 1.804 53.837 52.037 -0.007 0.000 0.646 263 A CB -0.380 18.622 19.000 0.004 0.000 0.806 263 A HN 0.224 nan 8.150 nan 0.000 0.448 264 A N -2.195 120.592 122.820 -0.054 0.000 2.238 264 A HA 0.436 4.755 4.320 -0.000 0.000 0.210 264 A C 1.705 179.207 177.584 -0.136 0.000 1.179 264 A CA 1.161 53.139 52.037 -0.099 0.000 0.827 264 A CB -0.538 18.383 19.000 -0.132 0.000 0.856 264 A HN 1.791 nan 8.150 nan 0.000 0.488 265 G N -0.899 107.821 108.800 -0.134 0.000 2.144 265 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 265 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 265 G C 0.049 174.832 174.900 -0.196 0.000 0.988 265 G CA 0.075 45.093 45.100 -0.137 0.000 0.659 265 G HN 0.402 nan 8.290 nan 0.000 0.522 266 I N 1.620 122.011 120.570 -0.299 0.000 2.395 266 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 266 I C 0.565 176.440 176.117 -0.404 0.000 1.023 266 I CA -0.199 60.855 61.300 -0.409 0.000 1.350 266 I CB 1.667 39.211 38.000 -0.760 0.000 1.409 266 I HN 0.129 nan 8.210 nan 0.000 0.507 267 S N 6.413 121.929 115.700 -0.306 0.000 2.442 267 S HA 0.500 4.970 4.470 -0.000 0.000 0.297 267 S C -0.468 173.995 174.600 -0.229 0.000 1.131 267 S CA -0.609 57.436 58.200 -0.259 0.000 1.092 267 S CB 0.263 63.386 63.200 -0.128 0.000 0.998 267 S HN 0.297 nan 8.310 nan 0.000 0.478 268 F N 6.530 126.491 119.950 0.018 0.000 2.466 268 F HA 0.291 4.818 4.527 -0.000 0.000 0.363 268 F C -1.358 174.389 175.800 -0.087 0.000 1.109 268 F CA -1.560 56.445 58.000 0.008 0.000 1.161 268 F CB 0.407 39.404 39.000 -0.005 0.000 1.117 268 F HN 0.398 nan 8.300 nan 0.000 0.539 269 P HA 0.140 nan 4.420 nan 0.000 0.282 269 P C -0.977 176.361 177.300 0.064 0.000 1.249 269 P CA -0.344 62.783 63.100 0.045 0.000 0.806 269 P CB 0.836 32.607 31.700 0.118 0.000 0.984 270 Y N 1.497 121.867 120.300 0.116 0.000 2.281 270 Y HA 0.249 4.799 4.550 -0.000 0.000 0.337 270 Y C -1.418 174.532 175.900 0.083 0.000 1.304 270 Y CA -2.022 56.132 58.100 0.091 0.000 1.465 270 Y CB -1.293 37.210 38.460 0.072 0.000 1.350 270 Y HN 0.305 nan 8.280 nan 0.000 0.575 271 P HA 0.063 nan 4.420 nan 0.000 0.268 271 P C -0.715 176.663 177.300 0.130 0.000 1.204 271 P CA -0.068 63.124 63.100 0.154 0.000 0.768 271 P CB 0.559 32.325 31.700 0.109 0.000 0.842 272 Q N 1.876 121.736 119.800 0.099 0.000 2.194 272 Q HA 0.772 5.112 4.340 -0.000 0.000 0.245 272 Q C -0.454 175.573 176.000 0.045 0.000 0.993 272 Q CA -0.593 55.252 55.803 0.071 0.000 0.930 272 Q CB 1.835 30.602 28.738 0.050 0.000 1.238 272 Q HN 0.417 nan 8.270 nan 0.000 0.486 273 M N 1.065 120.683 119.600 0.031 0.000 2.342 273 M HA 0.215 4.695 4.480 -0.000 0.000 0.260 273 M C -2.243 174.064 176.300 0.011 0.000 1.023 273 M CA -0.233 55.081 55.300 0.024 0.000 0.919 273 M CB 1.661 34.283 32.600 0.037 0.000 2.048 273 M HN 0.266 nan 8.290 nan 0.000 0.479 274 D N 3.754 124.152 120.400 -0.004 0.000 2.280 274 D HA 0.502 5.142 4.640 -0.000 0.000 0.243 274 D C -0.757 175.544 176.300 0.001 0.000 1.129 274 D CA 0.101 54.090 54.000 -0.018 0.000 0.848 274 D CB 1.675 42.455 40.800 -0.035 0.000 1.107 274 D HN 0.428 nan 8.370 nan 0.000 0.471 275 V N 3.695 123.612 119.914 0.004 0.000 2.483 275 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 275 V C 0.144 176.249 176.094 0.019 0.000 1.035 275 V CA -0.856 61.485 62.300 0.069 0.000 0.896 275 V CB 1.562 33.499 31.823 0.191 0.000 0.986 275 V HN 0.411 nan 8.190 nan 0.000 0.447 276 N N 4.897 123.655 118.700 0.098 0.000 2.626 276 N HA 0.394 5.134 4.740 -0.000 0.000 0.242 276 N C -0.564 175.083 175.510 0.228 0.000 1.005 276 N CA -0.215 52.877 53.050 0.071 0.000 0.905 276 N CB 1.139 39.647 38.487 0.035 0.000 1.128 276 N HN 0.533 nan 8.380 nan 0.000 0.512 277 F N 1.278 121.228 119.950 -0.000 0.000 2.595 277 F HA 0.042 4.568 4.527 -0.000 0.000 0.359 277 F C 1.015 176.815 175.800 -0.000 0.000 1.147 277 F CA -0.070 57.930 58.000 -0.000 0.000 1.341 277 F CB 0.774 39.774 39.000 0.000 0.000 1.104 277 F HN 0.067 nan 8.300 nan 0.000 0.603 278 K N 3.238 123.731 120.400 0.155 0.000 2.716 278 K HA 0.188 4.508 4.320 -0.000 0.000 0.249 278 K C -0.806 175.804 176.600 0.018 0.000 1.004 278 K CA -0.824 55.509 56.287 0.076 0.000 0.968 278 K CB 1.355 33.886 32.500 0.052 0.000 1.214 278 K HN 0.440 nan 8.250 nan 0.000 0.476 279 R N 1.358 121.870 120.500 0.020 0.000 2.638 279 R HA 0.094 4.434 4.340 -0.000 0.000 0.268 279 R C 0.075 176.374 176.300 -0.002 0.000 1.006 279 R CA 0.066 56.163 56.100 -0.005 0.000 1.088 279 R CB 0.690 30.995 30.300 0.008 0.000 0.950 279 R HN 0.285 nan 8.270 nan 0.000 0.419 280 V N 0.741 120.648 119.914 -0.012 0.000 3.182 280 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 280 V C -0.263 175.827 176.094 -0.007 0.000 1.221 280 V CA 0.142 62.438 62.300 -0.007 0.000 1.060 280 V CB 2.001 33.818 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