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_E 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 0.000 176.835 176.870 -0.059 0.000 1.165 25 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 25 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 26 S N -1.104 114.621 115.700 0.042 0.000 2.561 26 S HA -0.103 4.368 4.470 0.002 0.000 0.225 26 S C 1.304 175.956 174.600 0.087 0.000 0.977 26 S CA 0.577 58.805 58.200 0.046 0.000 0.926 26 S CB -0.449 62.786 63.200 0.058 0.000 0.769 26 S HN 0.681 nan 8.310 nan 0.000 0.533 27 Y N 0.327 120.629 120.300 0.003 0.000 2.461 27 Y HA 0.723 5.274 4.550 0.002 0.000 0.277 27 Y C 1.373 177.275 175.900 0.003 0.000 1.182 27 Y CA -0.494 57.608 58.100 0.003 0.000 1.276 27 Y CB -0.359 38.103 38.460 0.003 0.000 1.087 27 Y HN 0.192 nan 8.280 nan 0.000 0.519 28 A N 0.063 122.680 122.820 -0.338 0.000 2.379 28 A HA 0.333 4.654 4.320 0.002 0.000 0.236 28 A C 1.436 178.954 177.584 -0.109 0.000 1.272 28 A CA 0.390 52.266 52.037 -0.268 0.000 0.886 28 A CB -0.692 18.133 19.000 -0.292 0.000 0.962 28 A HN 0.363 nan 8.150 nan 0.000 0.504 29 V N 0.190 120.072 119.914 -0.053 0.000 2.788 29 V HA -0.133 3.988 4.120 0.002 0.000 0.251 29 V C 2.082 178.174 176.094 -0.003 0.000 1.068 29 V CA 1.348 63.637 62.300 -0.018 0.000 1.090 29 V CB -0.589 31.235 31.823 0.002 0.000 0.710 29 V HN 0.603 nan 8.190 nan 0.000 0.467 30 N N 0.463 119.170 118.700 0.012 0.000 2.289 30 N HA -0.078 4.663 4.740 0.002 0.000 0.184 30 N C 1.795 177.312 175.510 0.012 0.000 1.016 30 N CA 1.380 54.446 53.050 0.025 0.000 0.872 30 N CB -0.053 38.468 38.487 0.057 0.000 0.973 30 N HN 0.440 nan 8.380 nan 0.000 0.433 31 I N 0.556 121.122 120.570 -0.007 0.000 2.179 31 I HA -0.232 3.939 4.170 0.002 0.000 0.242 31 I C 2.166 178.280 176.117 -0.006 0.000 1.088 31 I CA 0.875 62.169 61.300 -0.011 0.000 1.357 31 I CB -0.285 37.695 38.000 -0.032 0.000 1.051 31 I HN -0.098 nan 8.210 nan 0.000 0.409 32 V N 1.060 120.968 119.914 -0.010 0.000 2.343 32 V HA -0.283 3.838 4.120 0.002 0.000 0.247 32 V C 2.709 178.805 176.094 0.003 0.000 1.051 32 V CA 1.983 64.280 62.300 -0.005 0.000 1.036 32 V CB -1.000 30.818 31.823 -0.008 0.000 0.654 32 V HN 0.499 nan 8.190 nan 0.000 0.451 33 A N -0.051 122.773 122.820 0.006 0.000 1.933 33 A HA -0.085 4.236 4.320 0.002 0.000 0.218 33 A C 2.434 180.026 177.584 0.014 0.000 1.175 33 A CA 1.929 53.973 52.037 0.011 0.000 0.628 33 A CB -0.711 18.297 19.000 0.015 0.000 0.814 33 A HN 0.563 nan 8.150 nan 0.000 0.444 34 A N 0.038 122.867 122.820 0.015 0.000 1.883 34 A HA -0.103 4.219 4.320 0.002 0.000 0.217 34 A C 2.177 179.771 177.584 0.017 0.000 1.186 34 A CA 1.586 53.634 52.037 0.018 0.000 0.624 34 A CB -0.641 18.369 19.000 0.017 0.000 0.822 34 A HN 0.482 nan 8.150 nan 0.000 0.444 35 L N -0.912 120.318 121.223 0.012 0.000 2.017 35 L HA -0.226 4.115 4.340 0.002 0.000 0.208 35 L C 3.175 180.053 176.870 0.014 0.000 1.073 35 L CA 1.206 56.053 54.840 0.011 0.000 0.745 35 L CB -0.857 41.206 42.059 0.007 0.000 0.894 35 L HN 0.466 nan 8.230 nan 0.000 0.432 36 A N 0.640 123.468 122.820 0.012 0.000 1.903 36 A HA -0.260 4.061 4.320 0.002 0.000 0.219 36 A C 2.184 179.778 177.584 0.017 0.000 1.191 36 A CA 2.093 54.138 52.037 0.013 0.000 0.638 36 A CB -0.860 18.147 19.000 0.011 0.000 0.823 36 A HN 0.377 nan 8.150 nan 0.000 0.451 37 I N -0.419 120.163 120.570 0.019 0.000 2.208 37 I HA -0.269 3.902 4.170 0.002 0.000 0.245 37 I C 2.348 178.483 176.117 0.030 0.000 1.097 37 I CA 1.321 62.636 61.300 0.025 0.000 1.363 37 I CB -0.266 37.751 38.000 0.028 0.000 1.051 37 I HN 0.344 nan 8.210 nan 0.000 0.413 38 I N 0.417 121.004 120.570 0.028 0.000 2.202 38 I HA -0.288 3.883 4.170 0.002 0.000 0.242 38 I C 2.450 178.584 176.117 0.029 0.000 1.091 38 I CA 1.647 62.965 61.300 0.030 0.000 1.368 38 I CB -0.221 37.795 38.000 0.026 0.000 1.058 38 I HN 0.170 nan 8.210 nan 0.000 0.410 39 I N -0.031 120.552 120.570 0.023 0.000 2.163 39 I HA -0.241 3.930 4.170 0.002 0.000 0.240 39 I C 2.555 178.685 176.117 0.021 0.000 1.081 39 I CA 1.144 62.456 61.300 0.020 0.000 1.353 39 I CB -0.425 37.585 38.000 0.016 0.000 1.054 39 I HN 0.004 nan 8.210 nan 0.000 0.407 40 V N 1.298 121.224 119.914 0.020 0.000 2.332 40 V HA -0.235 3.886 4.120 0.002 0.000 0.248 40 V C 2.590 178.700 176.094 0.026 0.000 1.055 40 V CA 2.249 64.561 62.300 0.020 0.000 1.038 40 V CB -1.403 30.431 31.823 0.018 0.000 0.651 40 V HN 0.592 nan 8.190 nan 0.000 0.450 41 G N -0.663 108.157 108.800 0.034 0.000 2.421 41 G HA2 -0.206 3.755 3.960 0.002 0.000 0.216 41 G HA3 -0.206 3.755 3.960 0.002 0.000 0.216 41 G C 1.633 176.560 174.900 0.045 0.000 1.171 41 G CA 0.847 45.975 45.100 0.046 0.000 0.775 41 G HN 0.443 nan 8.290 nan 0.000 0.543 42 L N 0.085 121.332 121.223 0.040 0.000 2.046 42 L HA -0.029 4.313 4.340 0.002 0.000 0.208 42 L C 2.874 179.761 176.870 0.028 0.000 1.077 42 L CA 0.835 55.698 54.840 0.038 0.000 0.747 42 L CB -0.200 41.882 42.059 0.037 0.000 0.896 42 L HN 0.223 nan 8.230 nan 0.000 0.432 43 I N -0.673 119.911 120.570 0.023 0.000 2.202 43 I HA -0.324 3.847 4.170 0.002 0.000 0.242 43 I C 2.453 178.578 176.117 0.014 0.000 1.091 43 I CA 1.377 62.687 61.300 0.016 0.000 1.368 43 I CB -0.145 37.863 38.000 0.013 0.000 1.058 43 I HN 0.234 nan 8.210 nan 0.000 0.410 44 I N 0.764 121.346 120.570 0.019 0.000 2.286 44 I HA -0.305 3.866 4.170 0.002 0.000 0.248 44 I C 2.630 178.759 176.117 0.020 0.000 1.115 44 I CA 1.453 62.764 61.300 0.019 0.000 1.392 44 I CB -0.006 38.008 38.000 0.024 0.000 1.065 44 I HN 0.183 nan 8.210 nan 0.000 0.418 45 A N 0.563 123.399 122.820 0.026 0.000 1.855 45 A HA -0.199 4.123 4.320 0.002 0.000 0.215 45 A C 2.380 179.960 177.584 -0.006 0.000 1.191 45 A CA 1.291 53.340 52.037 0.019 0.000 0.613 45 A CB -0.630 18.388 19.000 0.031 0.000 0.829 45 A HN 0.351 nan 8.150 nan 0.000 0.442 46 R N -0.685 119.812 120.500 -0.005 0.000 2.127 46 R HA -0.167 4.174 4.340 0.002 0.000 0.238 46 R C 2.315 178.604 176.300 -0.018 0.000 1.134 46 R CA 1.904 57.994 56.100 -0.017 0.000 0.975 46 R CB -0.369 29.928 30.300 -0.005 0.000 0.865 46 R HN 0.844 nan 8.270 nan 0.000 0.447 47 M N -1.333 118.262 119.600 -0.009 0.000 2.486 47 M HA 0.052 4.533 4.480 0.002 0.000 0.264 47 M C 1.630 177.924 176.300 -0.010 0.000 1.125 47 M CA 1.262 56.557 55.300 -0.008 0.000 1.144 47 M CB 0.097 32.695 32.600 -0.003 0.000 1.353 47 M HN -0.020 nan 8.290 nan 0.000 0.466 48 I N 1.700 122.264 120.570 -0.008 0.000 2.163 48 I HA -0.233 3.938 4.170 0.002 0.000 0.240 48 I C 2.896 179.000 176.117 -0.021 0.000 1.081 48 I CA 1.765 63.059 61.300 -0.009 0.000 1.353 48 I CB -0.417 37.584 38.000 0.000 0.000 1.054 48 I HN 0.544 nan 8.210 nan 0.000 0.407 49 S N 1.225 116.905 115.700 -0.034 0.000 2.359 49 S HA -0.219 4.252 4.470 0.002 0.000 0.224 49 S C 1.788 176.360 174.600 -0.047 0.000 1.035 49 S CA 1.681 59.849 58.200 -0.055 0.000 1.018 49 S CB -0.770 62.376 63.200 -0.090 0.000 0.876 49 S HN 0.360 nan 8.310 nan 0.000 0.448 50 N N 2.925 121.602 118.700 -0.039 0.000 2.094 50 N HA 0.020 4.761 4.740 0.002 0.000 0.191 50 N C 1.764 177.260 175.510 -0.023 0.000 1.023 50 N CA 1.702 54.735 53.050 -0.029 0.000 0.857 50 N CB -0.867 37.607 38.487 -0.022 0.000 1.013 50 N HN 0.671 nan 8.380 nan 0.000 0.426 51 A N -0.342 122.466 122.820 -0.020 0.000 2.206 51 A HA 0.082 4.403 4.320 0.002 0.000 0.211 51 A C 2.058 179.631 177.584 -0.017 0.000 1.158 51 A CA 0.532 52.560 52.037 -0.016 0.000 0.761 51 A CB -0.093 18.900 19.000 -0.012 0.000 0.801 51 A HN 0.111 nan 8.150 nan 0.000 0.473 52 V N 1.451 121.352 119.914 -0.022 0.000 2.374 52 V HA -0.149 3.972 4.120 0.002 0.000 0.241 52 V C 2.204 178.285 176.094 -0.023 0.000 1.034 52 V CA 1.572 63.858 62.300 -0.023 0.000 1.037 52 V CB -0.810 30.995 31.823 -0.030 0.000 0.682 52 V HN 0.901 nan 8.190 nan 0.000 0.463 53 N N 0.256 118.940 118.700 -0.026 0.000 2.521 53 N HA -0.136 4.605 4.740 0.002 0.000 0.188 53 N C 1.837 177.338 175.510 -0.016 0.000 1.146 53 N CA 0.236 53.274 53.050 -0.021 0.000 0.893 53 N CB -0.052 38.422 38.487 -0.022 0.000 0.975 53 N HN 0.236 nan 8.380 nan 0.000 0.451 54 R N 1.038 121.529 120.500 -0.016 0.000 2.066 54 R HA -0.044 4.297 4.340 0.002 0.000 0.232 54 R C 2.149 178.442 176.300 -0.012 0.000 1.131 54 R CA 0.731 56.824 56.100 -0.013 0.000 0.955 54 R CB -0.760 29.533 30.300 -0.012 0.000 0.851 54 R HN 0.342 nan 8.270 nan 0.000 0.432 55 L N 0.768 121.983 121.223 -0.013 0.000 2.017 55 L HA -0.105 4.236 4.340 0.002 0.000 0.208 55 L C 2.229 179.092 176.870 -0.011 0.000 1.073 55 L CA 1.773 56.606 54.840 -0.011 0.000 0.745 55 L CB -0.542 41.511 42.059 -0.011 0.000 0.894 55 L HN 0.128 nan 8.230 nan 0.000 0.432 56 M N -0.925 118.668 119.600 -0.012 0.000 2.086 56 M HA -0.200 4.282 4.480 0.002 0.000 0.261 56 M C 2.252 178.546 176.300 -0.010 0.000 1.067 56 M CA 2.005 57.298 55.300 -0.010 0.000 1.116 56 M CB -0.387 32.208 32.600 -0.009 0.000 1.348 56 M HN 0.240 nan 8.290 nan 0.000 0.407 57 I N -0.045 120.519 120.570 -0.010 0.000 2.286 57 I HA -0.277 3.895 4.170 0.002 0.000 0.248 57 I C 2.481 178.590 176.117 -0.012 0.000 1.115 57 I CA 1.519 62.812 61.300 -0.011 0.000 1.392 57 I CB -0.428 37.566 38.000 -0.011 0.000 1.065 57 I HN 0.372 nan 8.210 nan 0.000 0.418 58 S N 0.348 116.042 115.700 -0.011 0.000 2.453 58 S HA -0.031 4.440 4.470 0.002 0.000 0.231 58 S C 2.051 176.644 174.600 -0.011 0.000 1.005 58 S CA 0.274 58.467 58.200 -0.011 0.000 0.949 58 S CB -0.162 63.032 63.200 -0.010 0.000 0.774 58 S HN 0.330 nan 8.310 nan 0.000 0.510 59 R N 1.211 121.704 120.500 -0.012 0.000 2.051 59 R HA 0.266 4.608 4.340 0.002 0.000 0.225 59 R C 1.541 177.832 176.300 -0.015 0.000 1.155 59 R CA 1.298 57.391 56.100 -0.012 0.000 0.945 59 R CB -0.331 29.962 30.300 -0.011 0.000 0.840 59 R HN 0.496 nan 8.270 nan 0.000 0.432 60 K N -2.583 117.807 120.400 -0.017 0.000 1.520 60 K HA -0.054 4.267 4.320 0.002 0.000 0.095 60 K C 1.554 178.140 176.600 -0.023 0.000 2.416 60 K CA 0.709 56.982 56.287 -0.022 0.000 1.084 60 K CB -0.847 31.638 32.500 -0.026 0.000 2.691 60 K HN 0.055 nan 8.250 nan 0.000 0.366 61 I N 1.101 121.660 120.570 -0.019 0.000 3.940 61 I HA -0.365 3.806 4.170 0.002 0.000 0.148 61 I C 0.294 176.398 176.117 -0.022 0.000 0.729 61 I CA 2.256 63.547 61.300 -0.016 0.000 0.920 61 I CB -0.620 37.378 38.000 -0.003 0.000 0.732 61 I HN 0.434 nan 8.210 nan 0.000 0.270 62 D N -2.218 118.173 120.400 -0.015 0.000 2.194 62 D HA 0.421 5.063 4.640 0.002 0.000 0.136 62 D C 0.386 176.683 176.300 -0.005 0.000 0.961 62 D CA 0.383 54.372 54.000 -0.018 0.000 1.080 62 D CB 0.364 41.153 40.800 -0.018 0.000 3.935 62 D HN 0.557 nan 8.370 nan 0.000 0.561 63 A N 2.534 125.347 122.820 -0.012 0.000 1.915 63 A HA -0.262 4.059 4.320 0.002 0.000 0.220 63 A C 1.935 179.522 177.584 0.005 0.000 1.198 63 A CA 2.733 54.766 52.037 -0.007 0.000 0.647 63 A CB -0.886 18.105 19.000 -0.015 0.000 0.825 63 A HN 0.658 nan 8.150 nan 0.000 0.456 64 T N -0.626 113.929 114.554 0.002 0.000 2.770 64 T HA -0.061 4.290 4.350 0.002 0.000 0.263 64 T C 1.880 176.622 174.700 0.070 0.000 1.039 64 T CA 1.378 63.486 62.100 0.014 0.000 1.142 64 T CB -0.572 68.283 68.868 -0.022 0.000 0.868 64 T HN 0.186 nan 8.240 nan 0.000 0.435 65 V N 2.123 122.080 119.914 0.072 0.000 2.392 65 V HA -0.211 3.910 4.120 0.002 0.000 0.249 65 V C 2.929 179.096 176.094 0.122 0.000 1.059 65 V CA 1.701 64.081 62.300 0.132 0.000 1.051 65 V CB -1.402 30.474 31.823 0.087 0.000 0.658 65 V HN 0.542 nan 8.190 nan 0.000 0.455 66 A N 0.168 123.026 122.820 0.062 0.000 1.851 66 A HA -0.277 4.044 4.320 0.002 0.000 0.216 66 A C 2.049 179.654 177.584 0.035 0.000 1.195 66 A CA 2.146 54.202 52.037 0.031 0.000 0.622 66 A CB -0.814 18.192 19.000 0.011 0.000 0.831 66 A HN 0.508 nan 8.150 nan 0.000 0.444 67 D N -1.244 119.187 120.400 0.051 0.000 2.133 67 D HA -0.146 4.496 4.640 0.002 0.000 0.195 67 D C 1.589 177.949 176.300 0.100 0.000 0.997 67 D CA 1.350 55.380 54.000 0.050 0.000 0.840 67 D CB -0.395 40.435 40.800 0.049 0.000 0.947 67 D HN 0.423 nan 8.370 nan 0.000 0.452 68 F N 1.276 121.215 119.950 -0.018 0.000 2.022 68 F HA -0.070 4.458 4.527 0.002 0.000 0.293 68 F C 2.240 178.034 175.800 -0.011 0.000 1.142 68 F CA 1.034 59.032 58.000 -0.004 0.000 1.177 68 F CB -0.831 38.176 39.000 0.011 0.000 0.982 68 F HN -0.128 nan 8.300 nan 0.000 0.473 69 L N -0.272 120.809 121.223 -0.235 0.000 2.051 69 L HA -0.322 4.019 4.340 0.002 0.000 0.214 69 L C 2.802 179.543 176.870 -0.216 0.000 1.076 69 L CA 1.859 56.513 54.840 -0.309 0.000 0.758 69 L CB -1.001 40.981 42.059 -0.128 0.000 0.890 69 L HN 0.372 nan 8.230 nan 0.000 0.433 70 S N -0.283 115.340 115.700 -0.127 0.000 2.348 70 S HA -0.192 4.279 4.470 0.002 0.000 0.221 70 S C 2.022 176.521 174.600 -0.168 0.000 1.033 70 S CA 1.287 59.418 58.200 -0.114 0.000 1.010 70 S CB -0.156 63.000 63.200 -0.074 0.000 0.891 70 S HN 0.454 nan 8.310 nan 0.000 0.442 71 A N 0.575 123.285 122.820 -0.183 0.000 2.172 71 A HA 0.173 4.494 4.320 0.002 0.000 0.216 71 A C 2.087 179.473 177.584 -0.330 0.000 1.154 71 A CA 0.863 52.715 52.037 -0.307 0.000 0.701 71 A CB -0.563 18.314 19.000 -0.205 0.000 0.789 71 A HN 0.595 nan 8.150 nan 0.000 0.465 72 L N -1.199 119.878 121.223 -0.242 0.000 2.095 72 L HA -0.087 4.254 4.340 0.002 0.000 0.204 72 L C 2.461 179.255 176.870 -0.126 0.000 1.080 72 L CA 0.645 55.382 54.840 -0.171 0.000 0.759 72 L CB -0.325 41.574 42.059 -0.266 0.000 0.914 72 L HN 0.230 nan 8.230 nan 0.000 0.439 73 V N -0.211 119.623 119.914 -0.133 0.000 2.295 73 V HA -0.324 3.797 4.120 0.002 0.000 0.246 73 V C 2.635 178.682 176.094 -0.080 0.000 1.049 73 V CA 1.844 64.097 62.300 -0.079 0.000 1.024 73 V CB -0.678 31.108 31.823 -0.063 0.000 0.648 73 V HN 0.437 nan 8.190 nan 0.000 0.447 74 R N -0.670 119.739 120.500 -0.151 0.000 2.122 74 R HA -0.230 4.111 4.340 0.002 0.000 0.236 74 R C 2.359 178.598 176.300 -0.101 0.000 1.129 74 R CA 2.600 58.590 56.100 -0.183 0.000 0.925 74 R CB -0.562 29.517 30.300 -0.369 0.000 0.850 74 R HN 0.622 nan 8.270 nan 0.000 0.431 75 Y N -0.934 119.337 120.300 -0.048 0.000 2.421 75 Y HA -0.067 4.484 4.550 0.002 0.000 0.292 75 Y C 2.358 178.187 175.900 -0.118 0.000 1.136 75 Y CA 0.105 58.167 58.100 -0.063 0.000 1.255 75 Y CB -0.099 38.332 38.460 -0.050 0.000 0.991 75 Y HN 0.372 nan 8.280 nan 0.000 0.552 76 G N 0.397 109.187 108.800 -0.017 0.000 2.394 76 G HA2 -0.188 3.773 3.960 0.002 0.000 0.214 76 G HA3 -0.188 3.773 3.960 0.002 0.000 0.214 76 G C 1.542 176.274 174.900 -0.279 0.000 1.176 76 G CA 0.706 45.684 45.100 -0.203 0.000 0.786 76 G HN 0.345 nan 8.290 nan 0.000 0.533 77 I N 1.522 122.072 120.570 -0.034 0.000 2.315 77 I HA -0.099 4.072 4.170 0.002 0.000 0.248 77 I C 2.631 178.808 176.117 0.100 0.000 1.117 77 I CA 0.976 62.356 61.300 0.134 0.000 1.404 77 I CB -0.120 37.959 38.000 0.131 0.000 1.071 77 I HN 0.341 nan 8.210 nan 0.000 0.419 78 I N -1.236 119.365 120.570 0.051 0.000 3.111 78 I HA 0.003 4.174 4.170 0.002 0.000 0.272 78 I C 2.418 178.547 176.117 0.020 0.000 1.268 78 I CA 0.998 62.334 61.300 0.061 0.000 1.467 78 I CB -0.296 37.756 38.000 0.086 0.000 1.087 78 I HN 0.006 nan 8.210 nan 0.000 0.467 79 A N 1.615 124.393 122.820 -0.069 0.000 1.897 79 A HA -0.018 4.303 4.320 0.002 0.000 0.215 79 A C 2.023 179.551 177.584 -0.093 0.000 1.181 79 A CA 1.228 53.182 52.037 -0.139 0.000 0.620 79 A CB -1.085 17.749 19.000 -0.276 0.000 0.821 79 A HN 0.524 nan 8.150 nan 0.000 0.443 80 F N 0.430 120.394 119.950 0.024 0.000 2.146 80 F HA -0.161 4.367 4.527 0.002 0.000 0.298 80 F C 2.800 178.609 175.800 0.016 0.000 1.096 80 F CA 1.424 59.434 58.000 0.016 0.000 1.275 80 F CB -0.615 38.393 39.000 0.013 0.000 1.008 80 F HN 0.129 nan 8.300 nan 0.000 0.480 81 T N 0.878 115.557 114.554 0.208 0.000 2.720 81 T HA -0.184 4.167 4.350 0.002 0.000 0.268 81 T C 2.064 176.816 174.700 0.086 0.000 1.037 81 T CA 1.167 63.341 62.100 0.123 0.000 1.144 81 T CB -0.514 68.409 68.868 0.092 0.000 0.864 81 T HN 0.176 nan 8.240 nan 0.000 0.444 82 L N 0.050 121.313 121.223 0.067 0.000 2.131 82 L HA -0.029 4.312 4.340 0.002 0.000 0.210 82 L C 2.371 179.271 176.870 0.050 0.000 1.092 82 L CA 1.039 55.905 54.840 0.044 0.000 0.759 82 L CB -0.457 41.615 42.059 0.022 0.000 0.903 82 L HN 0.293 nan 8.230 nan 0.000 0.435 83 I N -0.443 120.170 120.570 0.071 0.000 2.202 83 I HA -0.266 3.905 4.170 0.002 0.000 0.242 83 I C 2.681 178.838 176.117 0.067 0.000 1.091 83 I CA 1.307 62.651 61.300 0.074 0.000 1.368 83 I CB -0.355 37.713 38.000 0.113 0.000 1.058 83 I HN 0.181 nan 8.210 nan 0.000 0.410 84 A N 0.310 123.175 122.820 0.076 0.000 1.970 84 A HA 0.044 4.365 4.320 0.002 0.000 0.216 84 A C 2.452 180.062 177.584 0.043 0.000 1.170 84 A CA 1.365 53.434 52.037 0.055 0.000 0.645 84 A CB -0.585 18.446 19.000 0.052 0.000 0.816 84 A HN 0.406 nan 8.150 nan 0.000 0.447 85 A N -0.075 122.772 122.820 0.045 0.000 1.872 85 A HA 0.058 4.379 4.320 0.002 0.000 0.214 85 A C 2.118 179.721 177.584 0.032 0.000 1.187 85 A CA 1.303 53.362 52.037 0.036 0.000 0.614 85 A CB -0.592 18.430 19.000 0.036 0.000 0.826 85 A HN 0.423 nan 8.150 nan 0.000 0.442 86 L N -0.445 120.798 121.223 0.033 0.000 2.083 86 L HA -0.112 4.229 4.340 0.002 0.000 0.209 86 L C 2.799 179.688 176.870 0.031 0.000 1.083 86 L CA 0.986 55.844 54.840 0.029 0.000 0.752 86 L CB -0.771 41.304 42.059 0.026 0.000 0.899 86 L HN 0.495 nan 8.230 nan 0.000 0.433 87 G N -0.070 108.750 108.800 0.033 0.000 2.475 87 G HA2 -0.248 3.713 3.960 0.002 0.000 0.220 87 G HA3 -0.248 3.713 3.960 0.002 0.000 0.220 87 G C 1.627 176.546 174.900 0.031 0.000 1.125 87 G CA 0.416 45.535 45.100 0.032 0.000 0.755 87 G HN 0.248 nan 8.290 nan 0.000 0.565 88 R N -0.064 120.455 120.500 0.032 0.000 2.299 88 R HA 0.073 4.414 4.340 0.002 0.000 0.197 88 R C 0.927 177.254 176.300 0.044 0.000 0.971 88 R CA 0.249 56.370 56.100 0.035 0.000 1.030 88 R CB -0.001 30.317 30.300 0.031 0.000 0.932 88 R HN 0.373 nan 8.270 nan 0.000 0.477 89 V N 0.405 120.344 119.914 0.043 0.000 2.993 89 V HA 0.263 4.384 4.120 0.002 0.000 0.377 89 V C 0.805 176.930 176.094 0.052 0.000 1.318 89 V CA 0.042 62.374 62.300 0.053 0.000 1.312 89 V CB -0.027 31.821 31.823 0.043 0.000 1.342 89 V HN 0.460 nan 8.190 nan 0.000 0.544 90 G N 1.138 109.965 108.800 0.044 0.000 2.371 90 G HA2 -0.210 3.751 3.960 0.002 0.000 0.299 90 G HA3 -0.210 3.751 3.960 0.002 0.000 0.299 90 G C 0.125 175.043 174.900 0.029 0.000 1.014 90 G CA 0.473 45.594 45.100 0.034 0.000 1.097 90 G HN 0.643 nan 8.290 nan 0.000 0.512 91 V N 0.540 120.471 119.914 0.027 0.000 2.776 91 V HA 0.310 4.431 4.120 0.002 0.000 0.332 91 V C 1.235 177.341 176.094 0.021 0.000 1.201 91 V CA 0.596 62.910 62.300 0.023 0.000 1.401 91 V CB 0.544 32.381 31.823 0.023 0.000 1.552 91 V HN 0.776 nan 8.190 nan 0.000 0.605 92 Q N 1.165 120.977 119.800 0.019 0.000 2.251 92 Q HA -0.406 3.935 4.340 0.002 0.000 0.218 92 Q C 1.332 177.343 176.000 0.018 0.000 0.840 92 Q CA 2.227 58.040 55.803 0.016 0.000 1.339 92 Q CB -1.544 27.201 28.738 0.013 0.000 1.907 92 Q HN 0.990 nan 8.270 nan 0.000 0.572 93 T N -3.580 110.988 114.554 0.023 0.000 12.353 93 T HA -0.427 3.924 4.350 0.002 0.000 0.419 93 T C 0.880 175.596 174.700 0.027 0.000 1.442 93 T CA 3.584 65.702 62.100 0.029 0.000 2.386 93 T CB -1.637 67.249 68.868 0.031 0.000 2.853 93 T HN 1.330 nan 8.240 nan 0.000 0.824 94 A N 0.697 123.530 122.820 0.022 0.000 2.255 94 A HA 0.366 4.687 4.320 0.002 0.000 0.206 94 A C 2.217 179.810 177.584 0.015 0.000 1.193 94 A CA 1.836 53.885 52.037 0.019 0.000 0.794 94 A CB -0.534 18.476 19.000 0.016 0.000 0.794 94 A HN 1.169 nan 8.150 nan 0.000 0.481 95 S N -1.774 113.934 115.700 0.014 0.000 2.497 95 S HA 0.046 4.517 4.470 0.002 0.000 0.221 95 S C 1.496 176.102 174.600 0.010 0.000 1.037 95 S CA 0.783 58.989 58.200 0.011 0.000 0.920 95 S CB -0.256 62.950 63.200 0.010 0.000 0.800 95 S HN 0.169 nan 8.310 nan 0.000 0.505 96 V N 3.559 123.481 119.914 0.014 0.000 2.323 96 V HA -0.102 4.019 4.120 0.002 0.000 0.244 96 V C 2.514 178.612 176.094 0.007 0.000 1.041 96 V CA 1.676 63.983 62.300 0.012 0.000 1.025 96 V CB -0.934 30.901 31.823 0.020 0.000 0.656 96 V HN 0.685 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 -0.185 3.986 4.170 0.002 0.000 0.248 97 I C 2.331 178.448 176.117 0.001 0.000 1.107 97 I CA 2.180 63.485 61.300 0.008 0.000 1.373 97 I CB -0.812 37.199 38.000 0.019 0.000 1.055 97 I HN 0.118 nan 8.210 nan 0.000 0.418 98 A N 1.048 123.870 122.820 0.003 0.000 1.855 98 A HA 0.011 4.332 4.320 0.002 0.000 0.213 98 A C 2.405 179.986 177.584 -0.005 0.000 1.195 98 A CA 1.710 53.747 52.037 -0.000 0.000 0.610 98 A CB -1.158 17.844 19.000 0.002 0.000 0.837 98 A HN 0.288 nan 8.150 nan 0.000 0.444 99 V N 0.460 120.372 119.914 -0.004 0.000 2.255 99 V HA -0.270 3.851 4.120 0.002 0.000 0.247 99 V C 2.604 178.688 176.094 -0.016 0.000 1.051 99 V CA 2.055 64.350 62.300 -0.008 0.000 1.018 99 V CB -0.759 31.060 31.823 -0.006 0.000 0.641 99 V HN 0.552 nan 8.190 nan 0.000 0.445 100 L N 0.050 121.262 121.223 -0.018 0.000 2.083 100 L HA -0.110 4.231 4.340 0.002 0.000 0.209 100 L C 2.640 179.491 176.870 -0.032 0.000 1.083 100 L CA 1.656 56.478 54.840 -0.030 0.000 0.752 100 L CB -1.264 40.773 42.059 -0.037 0.000 0.899 100 L HN 0.508 nan 8.230 nan 0.000 0.433 101 G N -0.120 108.666 108.800 -0.023 0.000 2.476 101 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 101 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 101 G C 1.757 176.647 174.900 -0.018 0.000 1.164 101 G CA 1.000 46.089 45.100 -0.019 0.000 0.768 101 G HN 0.488 nan 8.290 nan 0.000 0.560 102 A N 1.158 123.968 122.820 -0.016 0.000 1.877 102 A HA 0.268 4.589 4.320 0.002 0.000 0.216 102 A C 2.878 180.449 177.584 -0.021 0.000 1.186 102 A CA 2.444 54.472 52.037 -0.015 0.000 0.620 102 A CB -1.010 17.983 19.000 -0.013 0.000 0.822 102 A HN 0.922 nan 8.150 nan 0.000 0.443 103 A N -0.360 122.444 122.820 -0.027 0.000 1.859 103 A HA -0.005 4.316 4.320 0.002 0.000 0.217 103 A C 2.518 180.077 177.584 -0.041 0.000 1.198 103 A CA 2.393 54.409 52.037 -0.035 0.000 0.629 103 A CB -1.667 17.307 19.000 -0.043 0.000 0.830 103 A HN 0.888 nan 8.150 nan 0.000 0.446 104 G N -0.441 108.332 108.800 -0.044 0.000 2.476 104 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 104 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 104 G C 1.506 176.390 174.900 -0.026 0.000 1.164 104 G CA 1.382 46.456 45.100 -0.042 0.000 0.768 104 G HN 0.511 nan 8.290 nan 0.000 0.560 105 L N 0.649 121.861 121.223 -0.020 0.000 2.012 105 L HA -0.058 4.283 4.340 0.002 0.000 0.210 105 L C 3.002 179.863 176.870 -0.015 0.000 1.073 105 L CA 1.513 56.346 54.840 -0.013 0.000 0.748 105 L CB -0.607 41.446 42.059 -0.011 0.000 0.891 105 L HN 0.104 nan 8.230 nan 0.000 0.431 106 V N -1.411 118.491 119.914 -0.019 0.000 2.343 106 V HA -0.282 3.839 4.120 0.002 0.000 0.247 106 V C 2.491 178.571 176.094 -0.023 0.000 1.051 106 V CA 1.575 63.863 62.300 -0.020 0.000 1.036 106 V CB -0.417 31.393 31.823 -0.021 0.000 0.654 106 V HN 0.331 nan 8.190 nan 0.000 0.451 107 V N 0.860 120.757 119.914 -0.028 0.000 2.233 107 V HA -0.257 3.864 4.120 0.002 0.000 0.247 107 V C 2.701 178.784 176.094 -0.018 0.000 1.050 107 V CA 2.398 64.680 62.300 -0.029 0.000 1.010 107 V CB -1.586 30.212 31.823 -0.042 0.000 0.637 107 V HN 0.617 nan 8.190 nan 0.000 0.444 108 G N -0.226 108.568 108.800 -0.010 0.000 2.556 108 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 108 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 108 G C 1.537 176.434 174.900 -0.005 0.000 1.156 108 G CA 1.508 46.609 45.100 0.002 0.000 0.766 108 G HN 0.462 nan 8.290 nan 0.000 0.583 109 L N 0.383 121.599 121.223 -0.012 0.000 2.005 109 L HA -0.044 4.297 4.340 0.002 0.000 0.207 109 L C 3.485 180.339 176.870 -0.026 0.000 1.072 109 L CA 1.149 55.979 54.840 -0.017 0.000 0.744 109 L CB -0.763 41.286 42.059 -0.016 0.000 0.895 109 L HN 0.334 nan 8.230 nan 0.000 0.433 110 A N 0.085 122.888 122.820 -0.028 0.000 1.917 110 A HA -0.184 4.137 4.320 0.002 0.000 0.219 110 A C 2.236 179.789 177.584 -0.051 0.000 1.182 110 A CA 1.558 53.572 52.037 -0.038 0.000 0.633 110 A CB -0.587 18.392 19.000 -0.034 0.000 0.819 110 A HN 0.322 nan 8.150 nan 0.000 0.448 111 L N -2.096 119.102 121.223 -0.042 0.000 1.995 111 L HA -0.181 4.160 4.340 0.002 0.000 0.206 111 L C 2.464 179.294 176.870 -0.068 0.000 1.098 111 L CA 1.596 56.403 54.840 -0.055 0.000 0.762 111 L CB -0.936 41.114 42.059 -0.016 0.000 0.900 111 L HN 0.666 nan 8.230 nan 0.000 0.441 112 Q N -0.436 119.344 119.800 -0.034 0.000 2.726 112 Q HA -0.416 3.925 4.340 0.002 0.000 0.255 112 Q C 1.688 177.660 176.000 -0.047 0.000 1.486 112 Q CA 2.823 58.610 55.803 -0.027 0.000 1.024 112 Q CB -1.263 27.463 28.738 -0.020 0.000 0.876 112 Q HN 0.668 nan 8.270 nan 0.000 0.624 113 G N -0.596 108.164 108.800 -0.066 0.000 2.624 113 G HA2 -0.395 3.566 3.960 0.002 0.000 0.221 113 G HA3 -0.395 3.566 3.960 0.002 0.000 0.221 113 G C 1.378 176.210 174.900 -0.115 0.000 1.169 113 G CA 1.920 46.971 45.100 -0.082 0.000 0.771 113 G HN 0.537 nan 8.290 nan 0.000 0.598 114 S N 0.478 116.049 115.700 -0.215 0.000 2.365 114 S HA -0.179 4.292 4.470 0.002 0.000 0.221 114 S C 2.227 176.842 174.600 0.025 0.000 1.037 114 S CA 1.411 59.421 58.200 -0.317 0.000 1.060 114 S CB -0.602 62.310 63.200 -0.479 0.000 0.974 114 S HN 0.330 nan 8.310 nan 0.000 0.427 115 L N 1.592 122.820 121.223 0.008 0.000 2.021 115 L HA -0.201 4.140 4.340 0.002 0.000 0.215 115 L C 2.511 179.376 176.870 -0.009 0.000 1.074 115 L CA 2.227 57.064 54.840 -0.005 0.000 0.760 115 L CB -0.722 41.325 42.059 -0.021 0.000 0.889 115 L HN 0.360 nan 8.230 nan 0.000 0.433 116 S N -0.641 115.060 115.700 0.001 0.000 2.368 116 S HA -0.200 4.271 4.470 0.002 0.000 0.225 116 S C 1.878 176.498 174.600 0.034 0.000 1.030 116 S CA 1.637 59.841 58.200 0.007 0.000 0.999 116 S CB -0.453 62.748 63.200 0.001 0.000 0.844 116 S HN 0.641 nan 8.310 nan 0.000 0.459 117 N N 1.469 120.216 118.700 0.078 0.000 2.188 117 N HA -0.036 4.705 4.740 0.002 0.000 0.184 117 N C 1.808 177.413 175.510 0.159 0.000 1.018 117 N CA 1.089 54.227 53.050 0.146 0.000 0.858 117 N CB -0.713 37.917 38.487 0.239 0.000 0.989 117 N HN 0.448 nan 8.380 nan 0.000 0.426 118 L N 0.786 122.120 121.223 0.184 0.000 2.046 118 L HA -0.144 4.197 4.340 0.002 0.000 0.208 118 L C 2.150 178.987 176.870 -0.054 0.000 1.077 118 L CA 1.406 56.257 54.840 0.017 0.000 0.747 118 L CB -0.281 41.768 42.059 -0.017 0.000 0.896 118 L HN 0.104 nan 8.230 nan 0.000 0.432 119 A N -0.404 122.384 122.820 -0.053 0.000 1.898 119 A HA -0.118 4.203 4.320 0.002 0.000 0.216 119 A C 2.430 180.009 177.584 -0.008 0.000 1.181 119 A CA 1.477 53.484 52.037 -0.049 0.000 0.620 119 A CB -0.918 18.056 19.000 -0.044 0.000 0.819 119 A HN 0.561 nan 8.150 nan 0.000 0.442 120 A N -0.276 122.548 122.820 0.008 0.000 1.940 120 A HA 0.100 4.421 4.320 0.002 0.000 0.219 120 A C 2.403 179.994 177.584 0.012 0.000 1.176 120 A CA 1.982 54.029 52.037 0.016 0.000 0.631 120 A CB -1.457 17.561 19.000 0.030 0.000 0.814 120 A HN 0.733 nan 8.150 nan 0.000 0.446 121 G N -0.082 108.720 108.800 0.003 0.000 2.545 121 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 121 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 121 G C 1.549 176.434 174.900 -0.024 0.000 1.218 121 G CA 1.726 46.815 45.100 -0.019 0.000 0.787 121 G HN 0.350 nan 8.290 nan 0.000 0.571 122 V N 1.342 121.242 119.914 -0.024 0.000 2.215 122 V HA -0.270 3.851 4.120 0.002 0.000 0.249 122 V C 2.947 179.061 176.094 0.034 0.000 1.054 122 V CA 2.114 64.409 62.300 -0.007 0.000 1.012 122 V CB -0.896 30.927 31.823 0.001 0.000 0.639 122 V HN 0.398 nan 8.190 nan 0.000 0.448 123 L N -0.863 120.409 121.223 0.082 0.000 2.034 123 L HA -0.295 4.046 4.340 0.002 0.000 0.217 123 L C 2.495 179.471 176.870 0.176 0.000 1.077 123 L CA 1.864 56.825 54.840 0.202 0.000 0.769 123 L CB -0.724 41.395 42.059 0.100 0.000 0.890 123 L HN 0.332 nan 8.230 nan 0.000 0.435 124 L N -0.546 120.687 121.223 0.017 0.000 2.046 124 L HA -0.191 4.150 4.340 0.002 0.000 0.208 124 L C 2.582 179.368 176.870 -0.139 0.000 1.077 124 L CA 1.418 56.188 54.840 -0.116 0.000 0.747 124 L CB -0.607 41.341 42.059 -0.185 0.000 0.896 124 L HN 0.295 nan 8.230 nan 0.000 0.432 125 V N -2.147 117.715 119.914 -0.085 0.000 2.667 125 V HA -0.166 3.955 4.120 0.002 0.000 0.252 125 V C 1.839 177.881 176.094 -0.087 0.000 1.065 125 V CA 1.416 63.663 62.300 -0.088 0.000 1.083 125 V CB -0.535 31.249 31.823 -0.066 0.000 0.692 125 V HN 0.623 nan 8.190 nan 0.000 0.468 126 M N -3.045 116.509 119.600 -0.077 0.000 2.549 126 M HA 0.518 4.999 4.480 0.002 0.000 0.273 126 M C 0.783 176.834 176.300 -0.415 0.000 1.213 126 M CA 0.724 55.900 55.300 -0.208 0.000 0.976 126 M CB 0.124 32.592 32.600 -0.219 0.000 1.457 126 M HN 0.156 nan 8.290 nan 0.000 0.485 127 F N 0.196 120.090 119.950 -0.093 0.000 2.938 127 F HA 0.405 4.934 4.527 0.002 0.000 0.370 127 F C 0.240 175.976 175.800 -0.107 0.000 0.981 127 F CA -0.613 57.336 58.000 -0.085 0.000 1.108 127 F CB 0.648 39.601 39.000 -0.078 0.000 1.086 127 F HN 0.059 nan 8.300 nan 0.000 0.569 128 R N 0.536 121.028 120.500 -0.014 0.000 3.225 128 R HA -0.187 4.154 4.340 0.002 0.000 0.245 128 R C -2.253 174.008 176.300 -0.065 0.000 0.928 128 R CA 0.402 56.443 56.100 -0.098 0.000 0.632 128 R CB -1.535 28.733 30.300 -0.053 0.000 1.038 128 R HN 0.239 nan 8.270 nan 0.000 0.461 129 P HA -0.163 nan 4.420 nan 0.000 0.220 129 P C 0.188 177.537 177.300 0.082 0.000 1.148 129 P CA 1.416 64.508 63.100 -0.014 0.000 0.803 129 P CB 0.031 31.716 31.700 -0.024 0.000 0.782 130 F N -0.436 119.535 119.950 0.034 0.000 2.576 130 F HA 0.681 5.209 4.527 0.002 0.000 0.313 130 F C -0.050 175.771 175.800 0.035 0.000 1.078 130 F CA -1.848 56.171 58.000 0.032 0.000 0.921 130 F CB 1.373 40.386 39.000 0.022 0.000 1.232 130 F HN -0.282 nan 8.300 nan 0.000 0.459 131 R N 2.303 122.936 120.500 0.222 0.000 2.787 131 R HA 0.874 5.215 4.340 0.002 0.000 0.271 131 R C -0.674 175.764 176.300 0.230 0.000 0.993 131 R CA -0.867 55.322 56.100 0.149 0.000 0.993 131 R CB 1.509 31.855 30.300 0.077 0.000 1.155 131 R HN 1.011 nan 8.270 nan 0.000 0.486 132 A N 0.651 123.572 122.820 0.168 0.000 2.580 132 A HA 0.344 4.665 4.320 0.002 0.000 0.244 132 A C 1.337 178.990 177.584 0.115 0.000 1.045 132 A CA 1.012 53.135 52.037 0.143 0.000 0.761 132 A CB -0.878 18.177 19.000 0.093 0.000 0.962 132 A HN 1.327 nan 8.150 nan 0.000 0.512 133 G N 1.726 110.590 108.800 0.107 0.000 2.213 133 G HA2 -0.179 3.782 3.960 0.002 0.000 0.226 133 G HA3 -0.179 3.782 3.960 0.002 0.000 0.226 133 G C 0.048 175.014 174.900 0.110 0.000 0.992 133 G CA 0.300 45.455 45.100 0.091 0.000 0.632 133 G HN 0.855 nan 8.290 nan 0.000 0.511 134 E N -0.247 120.034 120.200 0.134 0.000 2.343 134 E HA 0.481 4.832 4.350 0.002 0.000 0.269 134 E C -0.694 175.999 176.600 0.155 0.000 1.047 134 E CA -0.799 55.695 56.400 0.156 0.000 0.874 134 E CB 1.115 30.922 29.700 0.179 0.000 1.033 134 E HN 0.275 nan 8.360 nan 0.000 0.409 135 Y N 2.819 123.156 120.300 0.062 0.000 2.327 135 Y HA 0.334 4.885 4.550 0.002 0.000 0.336 135 Y C -0.492 175.507 175.900 0.164 0.000 1.035 135 Y CA -0.493 57.632 58.100 0.041 0.000 1.165 135 Y CB 0.551 38.994 38.460 -0.027 0.000 1.181 135 Y HN 0.252 nan 8.280 nan 0.000 0.494 136 V N 2.971 122.685 119.914 -0.333 0.000 3.049 136 V HA 0.498 4.619 4.120 0.002 0.000 0.309 136 V C -1.435 174.510 176.094 -0.249 0.000 1.148 136 V CA -1.026 61.182 62.300 -0.154 0.000 0.990 136 V CB 2.157 33.825 31.823 -0.258 0.000 1.039 136 V HN 0.727 nan 8.190 nan 0.000 0.430 137 D N 2.775 123.136 120.400 -0.064 0.000 2.392 137 D HA 0.425 5.066 4.640 0.002 0.000 0.228 137 D C -0.567 175.677 176.300 -0.095 0.000 1.074 137 D CA -0.283 53.679 54.000 -0.063 0.000 0.838 137 D CB 1.626 42.471 40.800 0.075 0.000 1.067 137 D HN 0.706 nan 8.370 nan 0.000 0.511 138 L N 3.657 124.807 121.223 -0.122 0.000 2.701 138 L HA 0.380 4.721 4.340 0.002 0.000 0.237 138 L C 0.992 177.830 176.870 -0.054 0.000 1.204 138 L CA -0.738 54.047 54.840 -0.091 0.000 1.109 138 L CB 0.603 42.583 42.059 -0.131 0.000 1.409 138 L HN 0.665 nan 8.230 nan 0.000 0.428 139 G N 0.451 109.228 108.800 -0.038 0.000 2.462 139 G HA2 -0.001 3.960 3.960 0.002 0.000 0.283 139 G HA3 -0.001 3.960 3.960 0.002 0.000 0.283 139 G C 0.833 175.718 174.900 -0.025 0.000 1.043 139 G CA 0.279 45.364 45.100 -0.025 0.000 1.300 139 G HN 0.977 nan 8.290 nan 0.000 0.518 140 G N -1.871 106.916 108.800 -0.021 0.000 2.454 140 G HA2 0.032 3.993 3.960 0.002 0.000 0.225 140 G HA3 0.032 3.993 3.960 0.002 0.000 0.225 140 G C 1.137 176.023 174.900 -0.023 0.000 1.138 140 G CA 1.203 46.294 45.100 -0.016 0.000 0.667 140 G HN 2.378 nan 8.290 nan 0.000 0.512 141 V N -0.899 118.991 119.914 -0.041 0.000 2.617 141 V HA 0.945 5.066 4.120 0.002 0.000 0.298 141 V C 0.212 176.244 176.094 -0.103 0.000 1.048 141 V CA -0.017 62.248 62.300 -0.059 0.000 0.964 141 V CB 1.486 33.273 31.823 -0.060 0.000 1.004 141 V HN 2.097 nan 8.190 nan 0.000 0.466 142 A N 2.575 125.312 122.820 -0.137 0.000 2.455 142 A HA 1.046 5.367 4.320 0.002 0.000 0.300 142 A C -0.053 177.312 177.584 -0.365 0.000 1.040 142 A CA 0.006 51.863 52.037 -0.299 0.000 0.697 142 A CB 1.664 20.490 19.000 -0.289 0.000 1.265 142 A HN 2.107 nan 8.150 nan 0.000 0.407 143 G N -0.368 108.094 108.800 -0.564 0.000 2.550 143 G HA2 0.573 4.534 3.960 0.002 0.000 0.293 143 G HA3 0.573 4.534 3.960 0.002 0.000 0.293 143 G C -0.929 173.808 174.900 -0.271 0.000 1.402 143 G CA -0.301 44.628 45.100 -0.285 0.000 0.784 143 G HN 0.814 nan 8.290 nan 0.000 0.482 144 T N 0.826 115.413 114.554 0.054 0.000 2.780 144 T HA 0.445 4.796 4.350 0.002 0.000 0.294 144 T C 0.586 175.280 174.700 -0.009 0.000 0.949 144 T CA -0.250 61.905 62.100 0.092 0.000 1.074 144 T CB 1.520 70.478 68.868 0.150 0.000 0.910 144 T HN 0.444 nan 8.240 nan 0.000 0.501 145 V N 5.041 124.932 119.914 -0.039 0.000 2.655 145 V HA 0.114 4.235 4.120 0.002 0.000 0.300 145 V C 1.135 177.251 176.094 0.037 0.000 1.044 145 V CA 0.266 62.543 62.300 -0.040 0.000 1.095 145 V CB 0.616 32.427 31.823 -0.019 0.000 0.952 145 V HN 0.821 nan 8.190 nan 0.000 0.485 146 L N 3.158 124.405 121.223 0.039 0.000 2.435 146 L HA 0.304 4.645 4.340 0.002 0.000 0.195 146 L C 0.544 177.454 176.870 0.065 0.000 1.072 146 L CA 0.574 55.443 54.840 0.048 0.000 0.833 146 L CB 0.409 42.487 42.059 0.032 0.000 1.081 146 L HN 0.796 nan 8.230 nan 0.000 0.485 147 S N -0.990 114.755 115.700 0.075 0.000 2.570 147 S HA 0.454 4.925 4.470 0.002 0.000 0.286 147 S C -1.008 173.647 174.600 0.091 0.000 1.143 147 S CA -0.821 57.423 58.200 0.074 0.000 0.921 147 S CB 1.651 64.877 63.200 0.044 0.000 1.108 147 S HN -0.172 nan 8.310 nan 0.000 0.456 148 V N 3.369 123.341 119.914 0.096 0.000 2.364 148 V HA 0.465 4.586 4.120 0.002 0.000 0.272 148 V C -0.120 175.989 176.094 0.025 0.000 1.036 148 V CA -0.065 62.287 62.300 0.087 0.000 0.880 148 V CB 0.687 32.555 31.823 0.075 0.000 0.991 148 V HN 0.936 nan 8.190 nan 0.000 0.460 149 Q N 2.311 122.118 119.800 0.012 0.000 2.378 149 Q HA 0.525 4.866 4.340 0.002 0.000 0.276 149 Q C 1.292 177.230 176.000 -0.104 0.000 1.083 149 Q CA -0.858 54.919 55.803 -0.042 0.000 0.856 149 Q CB 2.092 30.811 28.738 -0.031 0.000 1.383 149 Q HN 0.588 nan 8.270 nan 0.000 0.458 150 I N -0.126 120.305 120.570 -0.232 0.000 2.404 150 I HA -0.429 3.742 4.170 0.002 0.000 0.236 150 I C 0.458 176.286 176.117 -0.483 0.000 0.953 150 I CA 2.041 63.042 61.300 -0.497 0.000 1.253 150 I CB 0.078 37.549 38.000 -0.882 0.000 0.960 150 I HN 0.665 nan 8.210 nan 0.000 0.402 151 F N -0.194 119.754 119.950 -0.004 0.000 2.740 151 F HA 0.268 4.797 4.527 0.002 0.000 0.304 151 F C 0.810 176.614 175.800 0.007 0.000 1.098 151 F CA 0.193 58.190 58.000 -0.005 0.000 1.258 151 F CB -0.158 38.837 39.000 -0.007 0.000 1.061 151 F HN 0.051 nan 8.300 nan 0.000 0.598 152 S N -1.153 114.644 115.700 0.160 0.000 2.546 152 S HA 0.684 5.155 4.470 0.002 0.000 0.274 152 S C -0.604 174.048 174.600 0.085 0.000 1.121 152 S CA -0.692 57.579 58.200 0.119 0.000 0.887 152 S CB 2.081 65.353 63.200 0.119 0.000 1.094 152 S HN -0.102 nan 8.310 nan 0.000 0.474 153 T N 2.336 116.942 114.554 0.086 0.000 2.859 153 T HA 0.699 5.051 4.350 0.002 0.000 0.281 153 T C -0.592 174.136 174.700 0.046 0.000 1.005 153 T CA -0.483 61.671 62.100 0.091 0.000 1.025 153 T CB 1.524 70.484 68.868 0.152 0.000 0.977 153 T HN 0.710 nan 8.240 nan 0.000 0.458 154 T N 4.072 118.649 114.554 0.039 0.000 2.792 154 T HA 0.656 5.007 4.350 0.002 0.000 0.280 154 T C -0.090 174.605 174.700 -0.010 0.000 0.990 154 T CA -0.803 61.306 62.100 0.014 0.000 0.960 154 T CB 0.686 69.568 68.868 0.023 0.000 0.939 154 T HN 0.649 nan 8.240 nan 0.000 0.439 155 M N 1.202 120.780 119.600 -0.036 0.000 2.690 155 M HA 0.703 5.184 4.480 0.002 0.000 0.302 155 M C -0.773 175.510 176.300 -0.028 0.000 1.234 155 M CA -1.173 54.094 55.300 -0.056 0.000 0.853 155 M CB 2.547 35.069 32.600 -0.129 0.000 1.748 155 M HN 0.259 nan 8.290 nan 0.000 0.469 156 R N 1.574 122.067 120.500 -0.011 0.000 2.409 156 R HA 0.422 4.763 4.340 0.002 0.000 0.313 156 R C -0.948 175.370 176.300 0.031 0.000 0.953 156 R CA -0.276 55.830 56.100 0.010 0.000 0.849 156 R CB 1.675 31.987 30.300 0.021 0.000 1.171 156 R HN 1.010 nan 8.270 nan 0.000 0.458 157 T N 1.243 115.811 114.554 0.023 0.000 2.926 157 T HA 0.116 4.467 4.350 0.002 0.000 0.307 157 T C 1.634 176.372 174.700 0.062 0.000 1.059 157 T CA 0.050 62.178 62.100 0.047 0.000 1.122 157 T CB 1.537 70.417 68.868 0.020 0.000 0.972 157 T HN 0.641 nan 8.240 nan 0.000 0.545 158 A N 2.628 125.505 122.820 0.095 0.000 2.023 158 A HA -0.232 4.089 4.320 0.002 0.000 0.223 158 A C 1.860 179.446 177.584 0.003 0.000 1.180 158 A CA 2.416 54.466 52.037 0.021 0.000 0.659 158 A CB -1.174 17.798 19.000 -0.046 0.000 0.817 158 A HN 1.087 nan 8.150 nan 0.000 0.466 159 D N -4.432 115.974 120.400 0.009 0.000 2.350 159 D HA 0.368 5.010 4.640 0.002 0.000 0.213 159 D C 1.056 177.359 176.300 0.005 0.000 1.031 159 D CA 1.046 55.048 54.000 0.003 0.000 0.861 159 D CB 0.106 40.907 40.800 0.001 0.000 0.926 159 D HN 0.752 nan 8.370 nan 0.000 0.520 160 G N -0.129 108.677 108.800 0.009 0.000 2.205 160 G HA2 -0.221 3.740 3.960 0.002 0.000 0.180 160 G HA3 -0.221 3.740 3.960 0.002 0.000 0.180 160 G C -0.017 174.887 174.900 0.006 0.000 1.004 160 G CA -0.355 44.749 45.100 0.008 0.000 0.670 160 G HN 0.323 nan 8.290 nan 0.000 0.496 161 K N 0.552 120.955 120.400 0.005 0.000 2.295 161 K HA 0.494 4.815 4.320 0.002 0.000 0.270 161 K C 0.110 176.711 176.600 0.001 0.000 1.011 161 K CA -0.189 56.099 56.287 0.002 0.000 0.953 161 K CB 1.085 33.585 32.500 -0.000 0.000 0.956 161 K HN 0.060 nan 8.250 nan 0.000 0.477 162 I N 3.716 124.286 120.570 0.000 0.000 2.359 162 I HA 0.315 4.486 4.170 0.002 0.000 0.294 162 I C 0.167 176.280 176.117 -0.006 0.000 0.987 162 I CA -0.585 60.714 61.300 -0.002 0.000 1.225 162 I CB 1.088 39.089 38.000 0.003 0.000 1.366 162 I HN 0.494 nan 8.210 nan 0.000 0.466 163 I N 6.130 126.692 120.570 -0.014 0.000 2.474 163 I HA 0.395 4.566 4.170 0.002 0.000 0.294 163 I C -0.541 175.569 176.117 -0.013 0.000 1.005 163 I CA -0.865 60.424 61.300 -0.018 0.000 1.113 163 I CB 2.358 40.338 38.000 -0.033 0.000 1.289 163 I HN 0.084 nan 8.210 nan 0.000 0.436 164 V N 7.300 127.212 119.914 -0.004 0.000 2.350 164 V HA 0.446 4.567 4.120 0.002 0.000 0.285 164 V C -0.060 176.040 176.094 0.010 0.000 1.014 164 V CA -0.363 61.942 62.300 0.009 0.000 0.831 164 V CB 1.325 33.160 31.823 0.019 0.000 1.000 164 V HN 0.452 nan 8.190 nan 0.000 0.433 165 I N 7.025 127.602 120.570 0.012 0.000 2.377 165 I HA 0.434 4.605 4.170 0.002 0.000 0.293 165 I C -2.440 173.703 176.117 0.042 0.000 0.987 165 I CA -2.308 59.001 61.300 0.015 0.000 1.185 165 I CB 2.396 40.395 38.000 -0.002 0.000 1.341 165 I HN 0.385 nan 8.210 nan 0.000 0.455 166 P HA 0.154 nan 4.420 nan 0.000 0.271 166 P C -0.065 177.278 177.300 0.072 0.000 1.220 166 P CA -0.195 62.941 63.100 0.060 0.000 0.768 166 P CB 0.485 32.206 31.700 0.035 0.000 0.848 167 N N 2.623 121.381 118.700 0.096 0.000 2.132 167 N HA -0.160 4.581 4.740 0.002 0.000 0.191 167 N C 2.055 177.607 175.510 0.069 0.000 1.015 167 N CA 1.992 55.097 53.050 0.092 0.000 0.864 167 N CB -0.972 37.569 38.487 0.090 0.000 1.006 167 N HN 0.573 nan 8.380 nan 0.000 0.430 168 G N 0.893 109.728 108.800 0.059 0.000 2.421 168 G HA2 -0.277 3.684 3.960 0.002 0.000 0.216 168 G HA3 -0.277 3.684 3.960 0.002 0.000 0.216 168 G C 1.536 176.452 174.900 0.028 0.000 1.171 168 G CA 0.818 45.940 45.100 0.036 0.000 0.775 168 G HN 0.326 nan 8.290 nan 0.000 0.543 169 K N 0.071 120.488 120.400 0.028 0.000 2.026 169 K HA -0.002 4.319 4.320 0.002 0.000 0.208 169 K C 2.528 179.144 176.600 0.026 0.000 1.048 169 K CA 1.007 57.306 56.287 0.020 0.000 0.929 169 K CB -0.259 32.249 32.500 0.014 0.000 0.713 169 K HN 0.364 nan 8.250 nan 0.000 0.439 170 I N 0.712 121.310 120.570 0.047 0.000 2.163 170 I HA -0.288 3.884 4.170 0.002 0.000 0.243 170 I C 2.333 178.490 176.117 0.067 0.000 1.085 170 I CA 0.921 62.264 61.300 0.073 0.000 1.347 170 I CB -0.222 37.863 38.000 0.141 0.000 1.044 170 I HN 0.197 nan 8.210 nan 0.000 0.408 171 I N 0.732 121.331 120.570 0.048 0.000 2.676 171 I HA -0.111 4.060 4.170 0.002 0.000 0.259 171 I C 2.085 178.200 176.117 -0.004 0.000 1.194 171 I CA 1.008 62.318 61.300 0.018 0.000 1.473 171 I CB -0.221 37.781 38.000 0.004 0.000 1.096 171 I HN 0.102 nan 8.210 nan 0.000 0.443 172 A N -0.674 122.147 122.820 0.002 0.000 2.430 172 A HA 0.659 4.980 4.320 0.002 0.000 0.243 172 A C 1.121 178.701 177.584 -0.006 0.000 1.254 172 A CA 0.284 52.316 52.037 -0.008 0.000 0.914 172 A CB -0.665 18.332 19.000 -0.006 0.000 0.998 172 A HN 0.338 nan 8.150 nan 0.000 0.515 173 G N -0.512 108.288 108.800 0.001 0.000 2.568 173 G HA2 0.458 4.419 3.960 0.002 0.000 0.313 173 G HA3 0.458 4.419 3.960 0.002 0.000 0.313 173 G C -0.807 174.092 174.900 -0.002 0.000 1.227 173 G CA -0.760 44.339 45.100 -0.002 0.000 0.979 173 G HN 0.134 nan 8.290 nan 0.000 0.486 174 N N -0.472 118.222 118.700 -0.009 0.000 2.441 174 N HA 0.147 4.888 4.740 0.002 0.000 0.251 174 N C -0.206 175.302 175.510 -0.003 0.000 1.242 174 N CA 0.268 53.310 53.050 -0.013 0.000 0.898 174 N CB 1.017 39.489 38.487 -0.024 0.000 1.100 174 N HN 0.273 nan 8.380 nan 0.000 0.443 175 I N 2.719 123.292 120.570 0.005 0.000 2.390 175 I HA 0.310 4.481 4.170 0.002 0.000 0.283 175 I C -0.081 176.026 176.117 -0.018 0.000 1.016 175 I CA -0.510 60.807 61.300 0.029 0.000 1.151 175 I CB 0.769 38.839 38.000 0.117 0.000 1.293 175 I HN 0.225 nan 8.210 nan 0.000 0.458 176 I N 6.254 126.782 120.570 -0.070 0.000 2.325 176 I HA 0.196 4.367 4.170 0.002 0.000 0.291 176 I C 0.212 176.224 176.117 -0.175 0.000 1.019 176 I CA -0.113 61.084 61.300 -0.172 0.000 1.302 176 I CB 0.718 38.567 38.000 -0.251 0.000 1.401 176 I HN 0.527 nan 8.210 nan 0.000 0.485 177 N N 6.542 125.146 118.700 -0.161 0.000 2.518 177 N HA 0.238 4.979 4.740 0.002 0.000 0.254 177 N C 0.275 175.745 175.510 -0.067 0.000 0.979 177 N CA -0.335 52.695 53.050 -0.034 0.000 0.930 177 N CB 0.847 39.368 38.487 0.056 0.000 1.152 177 N HN 0.357 nan 8.380 nan 0.000 0.505 178 F N 1.102 121.095 119.950 0.072 0.000 2.407 178 F HA 0.000 4.529 4.527 0.002 0.000 0.299 178 F C 2.020 177.872 175.800 0.088 0.000 1.097 178 F CA 0.702 58.762 58.000 0.100 0.000 1.422 178 F CB 0.441 39.565 39.000 0.208 0.000 1.067 178 F HN 0.425 nan 8.300 nan 0.000 0.539 179 S N -1.512 114.335 115.700 0.245 0.000 2.520 179 S HA 0.103 4.574 4.470 0.002 0.000 0.219 179 S C 1.780 176.455 174.600 0.125 0.000 1.028 179 S CA -0.340 57.968 58.200 0.179 0.000 0.921 179 S CB 0.237 63.546 63.200 0.182 0.000 0.844 179 S HN 0.197 nan 8.310 nan 0.000 0.495 180 R N 1.550 122.116 120.500 0.110 0.000 2.115 180 R HA 0.085 4.426 4.340 0.002 0.000 0.226 180 R C 0.408 176.753 176.300 0.074 0.000 1.100 180 R CA 0.832 56.984 56.100 0.086 0.000 0.980 180 R CB 0.124 30.471 30.300 0.078 0.000 0.875 180 R HN 0.156 nan 8.270 nan 0.000 0.445 181 E N 0.209 120.457 120.200 0.079 0.000 2.313 181 E HA 0.048 4.399 4.350 0.002 0.000 0.276 181 E C -1.736 174.920 176.600 0.094 0.000 1.031 181 E CA -1.858 54.592 56.400 0.083 0.000 0.857 181 E CB 1.340 31.098 29.700 0.096 0.000 1.040 181 E HN 0.006 nan 8.360 nan 0.000 0.408 182 P HA 0.025 nan 4.420 nan 0.000 0.239 182 P C -0.300 177.062 177.300 0.103 0.000 1.188 182 P CA 0.223 63.370 63.100 0.079 0.000 0.794 182 P CB 0.554 32.288 31.700 0.057 0.000 0.937 183 V N 0.134 120.135 119.914 0.146 0.000 2.638 183 V HA 0.529 4.650 4.120 0.002 0.000 0.306 183 V C -0.797 175.533 176.094 0.393 0.000 1.052 183 V CA -0.877 61.558 62.300 0.225 0.000 0.885 183 V CB 2.481 34.414 31.823 0.184 0.000 0.999 183 V HN -0.091 nan 8.190 nan 0.000 0.424 184 R N 4.151 124.851 120.500 0.333 0.000 2.922 184 R HA 0.683 5.024 4.340 0.002 0.000 0.256 184 R C -1.217 174.934 176.300 -0.248 0.000 1.138 184 R CA -1.089 55.083 56.100 0.121 0.000 0.995 184 R CB 2.005 32.322 30.300 0.028 0.000 1.226 184 R HN 0.610 nan 8.270 nan 0.000 0.481 185 R N 1.766 121.862 120.500 -0.672 0.000 2.502 185 R HA 0.284 4.625 4.340 0.002 0.000 0.298 185 R C -1.376 174.589 176.300 -0.559 0.000 1.018 185 R CA -0.489 55.025 56.100 -0.977 0.000 0.899 185 R CB 1.037 30.099 30.300 -2.064 0.000 1.181 185 R HN 0.666 nan 8.270 nan 0.000 0.444 186 N N 2.346 120.794 118.700 -0.421 0.000 2.503 186 N HA 0.068 4.809 4.740 0.002 0.000 0.267 186 N C -0.678 174.557 175.510 -0.458 0.000 1.214 186 N CA 0.144 52.941 53.050 -0.421 0.000 0.959 186 N CB 1.385 39.596 38.487 -0.461 0.000 1.142 186 N HN 0.552 nan 8.380 nan 0.000 0.455 187 E N 1.780 121.703 120.200 -0.463 0.000 2.244 187 E HA 0.261 4.612 4.350 0.002 0.000 0.260 187 E C -1.311 175.074 176.600 -0.358 0.000 0.884 187 E CA -0.448 55.762 56.400 -0.316 0.000 0.777 187 E CB 0.647 30.248 29.700 -0.165 0.000 1.197 187 E HN 0.287 nan 8.360 nan 0.000 0.416 188 F N 3.972 123.936 119.950 0.024 0.000 2.399 188 F HA 0.465 4.993 4.527 0.001 0.000 0.334 188 F C 0.462 176.283 175.800 0.034 0.000 1.097 188 F CA -0.691 57.316 58.000 0.012 0.000 1.076 188 F CB 1.076 40.018 39.000 -0.096 0.000 1.162 188 F HN 0.330 nan 8.300 nan 0.000 0.495 189 I N 4.442 125.142 120.570 0.216 0.000 2.382 189 I HA 0.328 4.499 4.170 0.002 0.000 0.285 189 I C -1.106 175.105 176.117 0.157 0.000 1.007 189 I CA -0.564 60.836 61.300 0.166 0.000 1.142 189 I CB 1.231 39.298 38.000 0.112 0.000 1.289 189 I HN 0.389 nan 8.210 nan 0.000 0.453 190 I N 5.791 126.472 120.570 0.186 0.000 2.378 190 I HA 0.467 4.638 4.170 0.002 0.000 0.291 190 I C 0.570 176.863 176.117 0.293 0.000 0.992 190 I CA -0.163 61.249 61.300 0.187 0.000 1.154 190 I CB 1.848 39.931 38.000 0.137 0.000 1.315 190 I HN 0.474 nan 8.210 nan 0.000 0.448 191 G N 5.727 114.695 108.800 0.280 0.000 2.368 191 G HA2 0.638 4.599 3.960 0.002 0.000 0.320 191 G HA3 0.638 4.599 3.960 0.002 0.000 0.320 191 G C -0.694 174.437 174.900 0.384 0.000 1.158 191 G CA -0.486 44.785 45.100 0.286 0.000 0.912 191 G HN 0.588 nan 8.290 nan 0.000 0.456 192 V N 0.063 120.174 119.914 0.328 0.000 3.113 192 V HA 0.939 5.060 4.120 0.002 0.000 0.316 192 V C 0.546 176.724 176.094 0.139 0.000 1.125 192 V CA -0.922 61.519 62.300 0.234 0.000 1.026 192 V CB 1.326 33.263 31.823 0.190 0.000 1.080 192 V HN 1.247 nan 8.190 nan 0.000 0.444 193 A N 0.552 123.424 122.820 0.086 0.000 2.425 193 A HA 0.468 4.789 4.320 0.002 0.000 0.242 193 A C 0.401 178.053 177.584 0.114 0.000 1.077 193 A CA 0.052 52.158 52.037 0.116 0.000 0.781 193 A CB -0.329 18.713 19.000 0.070 0.000 1.020 193 A HN 1.008 nan 8.150 nan 0.000 0.494 194 Y N 0.389 120.713 120.300 0.039 0.000 2.274 194 Y HA -0.155 4.396 4.550 0.002 0.000 0.290 194 Y C 1.930 177.843 175.900 0.022 0.000 1.145 194 Y CA 2.228 60.347 58.100 0.033 0.000 1.203 194 Y CB 0.083 38.556 38.460 0.022 0.000 0.984 194 Y HN 0.788 nan 8.280 nan 0.000 0.533 195 D N -1.393 119.095 120.400 0.147 0.000 2.325 195 D HA 0.019 4.660 4.640 0.002 0.000 0.234 195 D C 0.034 176.344 176.300 0.018 0.000 1.122 195 D CA 0.141 54.183 54.000 0.071 0.000 0.850 195 D CB -0.300 40.530 40.800 0.050 0.000 0.921 195 D HN 0.017 nan 8.370 nan 0.000 0.513 196 S N 0.682 116.385 115.700 0.006 0.000 2.584 196 S HA 0.052 4.523 4.470 0.002 0.000 0.273 196 S C -0.049 174.529 174.600 -0.036 0.000 1.311 196 S CA -0.660 57.511 58.200 -0.049 0.000 1.034 196 S CB 1.475 64.627 63.200 -0.079 0.000 0.939 196 S HN 0.198 nan 8.310 nan 0.000 0.513 197 D N 2.159 122.513 120.400 -0.077 0.000 2.358 197 D HA 0.031 4.673 4.640 0.002 0.000 0.258 197 D C 1.226 177.499 176.300 -0.046 0.000 1.223 197 D CA -0.357 53.608 54.000 -0.057 0.000 0.886 197 D CB 0.383 41.136 40.800 -0.079 0.000 1.120 197 D HN 0.236 nan 8.370 nan 0.000 0.482 198 I N 3.417 124.005 120.570 0.030 0.000 2.163 198 I HA -0.242 3.929 4.170 0.002 0.000 0.243 198 I C 1.756 177.900 176.117 0.045 0.000 1.085 198 I CA 1.010 62.388 61.300 0.129 0.000 1.347 198 I CB -0.858 37.223 38.000 0.134 0.000 1.044 198 I HN 0.425 nan 8.210 nan 0.000 0.408 199 D N 0.456 120.858 120.400 0.004 0.000 2.117 199 D HA -0.208 4.433 4.640 0.002 0.000 0.197 199 D C 2.210 178.463 176.300 -0.077 0.000 0.987 199 D CA 1.037 55.025 54.000 -0.021 0.000 0.829 199 D CB -0.141 40.649 40.800 -0.016 0.000 0.961 199 D HN 0.454 nan 8.370 nan 0.000 0.460 200 Q N 0.417 120.148 119.800 -0.115 0.000 2.084 200 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 200 Q C 2.213 178.056 176.000 -0.261 0.000 0.978 200 Q CA 0.919 56.620 55.803 -0.170 0.000 0.844 200 Q CB 0.160 28.786 28.738 -0.187 0.000 0.898 200 Q HN 0.068 nan 8.270 nan 0.000 0.426 201 V N 1.402 121.100 119.914 -0.360 0.000 2.287 201 V HA -0.296 3.825 4.120 0.002 0.000 0.248 201 V C 2.245 178.106 176.094 -0.389 0.000 1.053 201 V CA 2.021 63.984 62.300 -0.561 0.000 1.027 201 V CB -0.477 30.775 31.823 -0.950 0.000 0.646 201 V HN 0.349 nan 8.190 nan 0.000 0.447 202 K N -0.417 119.814 120.400 -0.282 0.000 2.063 202 K HA -0.287 4.034 4.320 0.002 0.000 0.208 202 K C 2.252 178.811 176.600 -0.069 0.000 1.048 202 K CA 1.928 58.146 56.287 -0.114 0.000 0.928 202 K CB -0.198 32.301 32.500 -0.001 0.000 0.713 202 K HN 0.399 nan 8.250 nan 0.000 0.442 203 Q N 1.269 121.021 119.800 -0.080 0.000 2.046 203 Q HA -0.069 4.272 4.340 0.002 0.000 0.200 203 Q C 1.859 177.832 176.000 -0.045 0.000 0.975 203 Q CA 1.332 57.104 55.803 -0.052 0.000 0.836 203 Q CB -0.076 28.628 28.738 -0.058 0.000 0.896 203 Q HN 0.288 nan 8.270 nan 0.000 0.428 204 I N -0.222 120.309 120.570 -0.064 0.000 2.179 204 I HA -0.283 3.888 4.170 0.002 0.000 0.242 204 I C 2.078 178.217 176.117 0.037 0.000 1.088 204 I CA 0.943 62.237 61.300 -0.011 0.000 1.357 204 I CB -0.314 37.681 38.000 -0.008 0.000 1.051 204 I HN 0.219 nan 8.210 nan 0.000 0.409 205 L N -0.040 121.214 121.223 0.051 0.000 2.012 205 L HA -0.235 4.107 4.340 0.002 0.000 0.210 205 L C 2.661 179.528 176.870 -0.005 0.000 1.073 205 L CA 1.730 56.580 54.840 0.018 0.000 0.748 205 L CB -0.971 41.094 42.059 0.010 0.000 0.891 205 L HN 0.218 nan 8.230 nan 0.000 0.431 206 T N -0.505 114.050 114.554 0.002 0.000 2.759 206 T HA -0.150 4.201 4.350 0.002 0.000 0.269 206 T C 1.685 176.389 174.700 0.006 0.000 1.042 206 T CA 1.385 63.492 62.100 0.012 0.000 1.140 206 T CB -0.225 68.652 68.868 0.014 0.000 0.864 206 T HN 0.281 nan 8.240 nan 0.000 0.455 207 N N 0.689 119.388 118.700 -0.001 0.000 2.459 207 N HA 0.137 4.878 4.740 0.002 0.000 0.181 207 N C 1.738 177.245 175.510 -0.006 0.000 1.046 207 N CA 0.457 53.505 53.050 -0.003 0.000 0.904 207 N CB -0.137 38.346 38.487 -0.007 0.000 0.964 207 N HN 0.423 nan 8.380 nan 0.000 0.444 208 I N 1.114 121.675 120.570 -0.015 0.000 2.193 208 I HA -0.183 3.988 4.170 0.002 0.000 0.240 208 I C 2.187 178.286 176.117 -0.029 0.000 1.084 208 I CA 0.807 62.086 61.300 -0.035 0.000 1.365 208 I CB -0.171 37.783 38.000 -0.077 0.000 1.064 208 I HN 0.053 nan 8.210 nan 0.000 0.410 209 I N -1.681 118.876 120.570 -0.022 0.000 2.439 209 I HA -0.189 3.983 4.170 0.002 0.000 0.251 209 I C 2.430 178.562 176.117 0.025 0.000 1.139 209 I CA 1.108 62.412 61.300 0.008 0.000 1.438 209 I CB -0.587 37.433 38.000 0.033 0.000 1.085 209 I HN 0.198 nan 8.210 nan 0.000 0.427 210 Q N 1.836 121.648 119.800 0.020 0.000 2.135 210 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 210 Q C 2.574 178.587 176.000 0.020 0.000 0.981 210 Q CA 2.442 58.259 55.803 0.023 0.000 0.856 210 Q CB -0.274 28.474 28.738 0.017 0.000 0.902 210 Q HN 0.811 nan 8.270 nan 0.000 0.425 211 S N -0.541 115.166 115.700 0.013 0.000 2.478 211 S HA -0.021 4.450 4.470 0.002 0.000 0.222 211 S C 0.795 175.404 174.600 0.016 0.000 1.008 211 S CA -0.042 58.165 58.200 0.012 0.000 0.928 211 S CB 0.092 63.294 63.200 0.005 0.000 0.781 211 S HN 0.113 nan 8.310 nan 0.000 0.518 212 E N 2.636 122.847 120.200 0.018 0.000 2.292 212 E HA 0.104 4.455 4.350 0.002 0.000 0.265 212 E C 0.016 176.638 176.600 0.037 0.000 1.093 212 E CA -0.027 56.389 56.400 0.026 0.000 0.922 212 E CB 0.212 29.929 29.700 0.029 0.000 1.001 212 E HN 0.147 nan 8.360 nan 0.000 0.444 213 D N 4.372 124.793 120.400 0.035 0.000 2.178 213 D HA -0.119 4.522 4.640 0.002 0.000 0.202 213 D C 1.167 177.495 176.300 0.047 0.000 0.974 213 D CA 0.930 54.952 54.000 0.037 0.000 0.841 213 D CB 0.083 40.902 40.800 0.031 0.000 0.953 213 D HN 0.464 nan 8.370 nan 0.000 0.478 214 R N -0.018 120.513 120.500 0.053 0.000 2.280 214 R HA 0.118 4.459 4.340 0.002 0.000 0.207 214 R C 0.679 177.026 176.300 0.078 0.000 1.043 214 R CA 0.123 56.260 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 0.184 nan 8.270 nan 0.000 0.467 215 I N 2.142 122.761 120.570 0.083 0.000 2.396 215 I HA -0.008 4.163 4.170 0.002 0.000 0.289 215 I C -0.242 175.937 176.117 0.103 0.000 1.056 215 I CA -0.489 60.875 61.300 0.106 0.000 1.365 215 I CB 0.859 38.922 38.000 0.106 0.000 1.407 215 I HN -0.068 nan 8.210 nan 0.000 0.509 216 L N 9.209 130.509 121.223 0.129 0.000 2.530 216 L HA 0.038 4.380 4.340 0.002 0.000 0.273 216 L C 1.441 178.366 176.870 0.092 0.000 1.141 216 L CA 0.439 55.340 54.840 0.102 0.000 0.905 216 L CB 0.077 42.201 42.059 0.108 0.000 1.202 216 L HN 0.475 nan 8.230 nan 0.000 0.473 217 K N 1.776 122.212 120.400 0.060 0.000 2.365 217 K HA -0.023 4.298 4.320 0.002 0.000 0.197 217 K C 0.877 177.496 176.600 0.032 0.000 1.042 217 K CA 0.447 56.765 56.287 0.052 0.000 0.987 217 K CB 0.063 32.587 32.500 0.040 0.000 0.779 217 K HN 0.698 nan 8.250 nan 0.000 0.484 218 D N 0.406 120.814 120.400 0.014 0.000 2.340 218 D HA -0.035 4.606 4.640 0.002 0.000 0.220 218 D C 0.692 176.967 176.300 -0.043 0.000 1.039 218 D CA 0.099 54.092 54.000 -0.012 0.000 0.866 218 D CB 0.183 40.971 40.800 -0.020 0.000 0.913 218 D HN -0.029 nan 8.370 nan 0.000 0.523 219 R N -0.076 120.401 120.500 -0.039 0.000 3.029 219 R HA 0.270 4.611 4.340 0.002 0.000 0.239 219 R C -0.459 175.848 176.300 0.011 0.000 1.351 219 R CA -0.872 55.159 56.100 -0.115 0.000 1.052 219 R CB 1.415 31.524 30.300 -0.320 0.000 1.354 219 R HN -0.069 nan 8.270 nan 0.000 0.499 220 E N 1.166 121.383 120.200 0.029 0.000 2.760 220 E HA -0.180 4.171 4.350 0.002 0.000 0.268 220 E C -0.855 175.898 176.600 0.254 0.000 0.935 220 E CA 1.059 57.581 56.400 0.204 0.000 0.960 220 E CB 0.401 30.335 29.700 0.391 0.000 0.931 220 E HN 0.317 nan 8.360 nan 0.000 0.483 221 M N 3.956 123.658 119.600 0.170 0.000 2.400 221 M HA 0.113 4.594 4.480 0.002 0.000 0.241 221 M C -1.232 175.142 176.300 0.123 0.000 1.158 221 M CA -0.220 55.169 55.300 0.148 0.000 0.613 221 M CB 1.488 34.156 32.600 0.113 0.000 1.615 221 M HN 0.276 nan 8.290 nan 0.000 0.371 222 T N 1.329 115.963 114.554 0.133 0.000 2.729 222 T HA 0.431 4.782 4.350 0.002 0.000 0.296 222 T C -0.145 174.630 174.700 0.124 0.000 0.928 222 T CA -0.223 61.947 62.100 0.117 0.000 1.045 222 T CB 0.937 69.873 68.868 0.113 0.000 0.902 222 T HN 0.190 nan 8.240 nan 0.000 0.500 223 V N 5.728 125.713 119.914 0.119 0.000 2.407 223 V HA 0.637 4.758 4.120 0.002 0.000 0.291 223 V C 0.120 176.315 176.094 0.169 0.000 1.018 223 V CA -0.692 61.693 62.300 0.141 0.000 0.842 223 V CB 1.368 33.255 31.823 0.107 0.000 0.996 223 V HN 0.751 nan 8.190 nan 0.000 0.426 224 R N 2.809 123.444 120.500 0.224 0.000 2.663 224 R HA 0.483 4.824 4.340 0.002 0.000 0.267 224 R C -1.541 174.863 176.300 0.174 0.000 1.038 224 R CA -1.016 55.207 56.100 0.205 0.000 0.886 224 R CB 2.093 32.456 30.300 0.105 0.000 1.249 224 R HN 0.588 nan 8.270 nan 0.000 0.463 225 L N 2.551 123.774 121.223 0.000 0.000 2.433 225 L HA 0.179 4.520 4.340 0.002 0.000 0.275 225 L C 0.270 176.993 176.870 -0.245 0.000 1.128 225 L CA 0.775 55.337 54.840 -0.463 0.000 0.875 225 L CB 0.392 42.188 42.059 -0.440 0.000 1.171 225 L HN 0.697 nan 8.230 nan 0.000 0.463 226 N N 2.961 121.512 118.700 -0.249 0.000 2.516 226 N HA 0.106 4.847 4.740 0.002 0.000 0.197 226 N C -0.563 174.885 175.510 -0.103 0.000 1.064 226 N CA 0.377 53.360 53.050 -0.111 0.000 0.866 226 N CB 0.480 38.939 38.487 -0.046 0.000 1.255 226 N HN 0.735 nan 8.380 nan 0.000 0.447 227 E N 0.419 120.535 120.200 -0.140 0.000 2.274 227 E HA 0.230 4.581 4.350 0.002 0.000 0.269 227 E C -1.314 175.215 176.600 -0.118 0.000 0.891 227 E CA -0.479 55.868 56.400 -0.089 0.000 0.784 227 E CB 0.999 30.676 29.700 -0.039 0.000 1.225 227 E HN 0.094 nan 8.360 nan 0.000 0.412 228 L N 4.385 125.565 121.223 -0.071 0.000 2.385 228 L HA 0.396 4.737 4.340 0.002 0.000 0.281 228 L C 0.772 177.692 176.870 0.083 0.000 1.106 228 L CA -0.172 54.654 54.840 -0.023 0.000 0.856 228 L CB 0.554 42.640 42.059 0.045 0.000 1.186 228 L HN 0.610 nan 8.230 nan 0.000 0.453 229 G N 1.399 110.279 108.800 0.133 0.000 2.642 229 G HA2 0.513 4.474 3.960 0.002 0.000 0.291 229 G HA3 0.513 4.474 3.960 0.002 0.000 0.291 229 G C 0.748 175.776 174.900 0.212 0.000 1.345 229 G CA 0.169 45.356 45.100 0.145 0.000 1.043 229 G HN 0.637 nan 8.290 nan 0.000 0.528 230 A N -0.628 122.279 122.820 0.144 0.000 1.845 230 A HA 0.123 4.444 4.320 0.002 0.000 0.215 230 A C 1.932 179.588 177.584 0.121 0.000 1.195 230 A CA 2.446 54.548 52.037 0.108 0.000 0.616 230 A CB -0.364 18.685 19.000 0.081 0.000 0.832 230 A HN 0.761 nan 8.150 nan 0.000 0.443 231 S N -1.307 114.498 115.700 0.174 0.000 2.900 231 S HA 0.344 4.815 4.470 0.002 0.000 0.253 231 S C -0.219 174.562 174.600 0.302 0.000 1.029 231 S CA 0.184 58.494 58.200 0.183 0.000 1.096 231 S CB 0.281 63.559 63.200 0.130 0.000 1.067 231 S HN 0.855 nan 8.310 nan 0.000 0.610 232 S N 0.579 116.494 115.700 0.358 0.000 2.537 232 S HA 0.669 5.140 4.470 0.002 0.000 0.270 232 S C -0.888 173.723 174.600 0.019 0.000 1.142 232 S CA -0.802 57.537 58.200 0.232 0.000 0.870 232 S CB 0.964 64.268 63.200 0.173 0.000 1.112 232 S HN 0.217 nan 8.310 nan 0.000 0.466 233 I N 2.686 123.113 120.570 -0.238 0.000 2.441 233 I HA 0.242 4.413 4.170 0.002 0.000 0.287 233 I C -0.481 175.558 176.117 -0.129 0.000 1.049 233 I CA -0.349 60.724 61.300 -0.378 0.000 1.381 233 I CB 0.563 38.301 38.000 -0.437 0.000 1.409 233 I HN 0.578 nan 8.210 nan 0.000 0.523 234 N N 7.234 125.819 118.700 -0.191 0.000 2.446 234 N HA 0.380 5.121 4.740 0.002 0.000 0.265 234 N C -1.029 174.372 175.510 -0.182 0.000 0.975 234 N CA -0.312 52.705 53.050 -0.056 0.000 0.928 234 N CB 1.233 39.712 38.487 -0.014 0.000 1.160 234 N HN 0.249 nan 8.380 nan 0.000 0.495 235 F N 0.507 120.494 119.950 0.061 0.000 2.404 235 F HA 0.371 4.900 4.527 0.002 0.000 0.339 235 F C 0.706 176.553 175.800 0.079 0.000 1.105 235 F CA -0.865 57.176 58.000 0.068 0.000 1.087 235 F CB 1.450 40.509 39.000 0.098 0.000 1.143 235 F HN 0.007 nan 8.300 nan 0.000 0.491 236 V N 5.188 125.234 119.914 0.220 0.000 2.398 236 V HA 0.645 4.766 4.120 0.002 0.000 0.286 236 V C -1.051 175.162 176.094 0.198 0.000 1.026 236 V CA -0.507 61.898 62.300 0.173 0.000 0.868 236 V CB 1.634 33.516 31.823 0.098 0.000 0.982 236 V HN 0.511 nan 8.190 nan 0.000 0.443 237 V N 7.833 127.878 119.914 0.218 0.000 2.495 237 V HA 0.655 4.776 4.120 0.002 0.000 0.298 237 V C -0.178 176.040 176.094 0.207 0.000 1.031 237 V CA -0.712 61.725 62.300 0.229 0.000 0.871 237 V CB 1.997 33.977 31.823 0.261 0.000 0.988 237 V HN 0.892 nan 8.190 nan 0.000 0.432 238 R N 3.149 123.733 120.500 0.139 0.000 2.502 238 R HA 0.787 5.128 4.340 0.002 0.000 0.300 238 R C -1.400 174.945 176.300 0.074 0.000 0.984 238 R CA -0.567 55.559 56.100 0.043 0.000 0.882 238 R CB 2.333 32.640 30.300 0.012 0.000 1.180 238 R HN 0.651 nan 8.270 nan 0.000 0.444 239 V N -0.823 119.100 119.914 0.014 0.000 2.808 239 V HA 0.655 4.776 4.120 0.002 0.000 0.308 239 V C -1.279 174.822 176.094 0.011 0.000 1.099 239 V CA -1.226 61.138 62.300 0.105 0.000 0.920 239 V CB 1.642 33.567 31.823 0.170 0.000 1.014 239 V HN 0.645 nan 8.190 nan 0.000 0.425 240 W N 1.929 123.255 121.300 0.043 0.000 2.449 240 W HA 0.824 5.485 4.660 0.001 0.000 0.331 240 W C 0.460 176.999 176.519 0.033 0.000 1.119 240 W CA 0.144 57.507 57.345 0.029 0.000 1.240 240 W CB 2.033 31.506 29.460 0.023 0.000 1.251 240 W HN 0.856 nan 8.180 nan 0.000 0.576 241 S N 1.151 117.006 115.700 0.258 0.000 2.638 241 S HA 0.347 4.818 4.470 0.002 0.000 0.274 241 S C -0.769 173.924 174.600 0.155 0.000 1.157 241 S CA -1.214 57.084 58.200 0.164 0.000 0.826 241 S CB 1.164 64.421 63.200 0.096 0.000 1.139 241 S HN 0.352 nan 8.310 nan 0.000 0.474 242 N N 1.241 120.007 118.700 0.109 0.000 2.416 242 N HA 0.099 4.840 4.740 0.002 0.000 0.246 242 N C 1.192 176.747 175.510 0.075 0.000 1.260 242 N CA 0.063 53.168 53.050 0.091 0.000 0.897 242 N CB 0.634 39.161 38.487 0.066 0.000 1.110 242 N HN 0.568 nan 8.380 nan 0.000 0.439 243 S N 0.989 116.732 115.700 0.073 0.000 2.383 243 S HA -0.102 4.369 4.470 0.002 0.000 0.229 243 S C 1.836 176.448 174.600 0.019 0.000 1.030 243 S CA 1.706 59.938 58.200 0.054 0.000 1.002 243 S CB -0.447 62.794 63.200 0.069 0.000 0.829 243 S HN 0.737 nan 8.310 nan 0.000 0.467 244 G N 0.938 109.752 108.800 0.024 0.000 2.418 244 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 244 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 244 G C 1.121 176.022 174.900 0.003 0.000 1.158 244 G CA 1.078 46.183 45.100 0.009 0.000 0.771 244 G HN 0.501 nan 8.290 nan 0.000 0.545 245 D N 0.069 120.480 120.400 0.018 0.000 2.224 245 D HA -0.031 4.610 4.640 0.002 0.000 0.205 245 D C 2.391 178.692 176.300 0.001 0.000 0.965 245 D CA 0.058 54.073 54.000 0.024 0.000 0.852 245 D CB -0.158 40.670 40.800 0.045 0.000 0.947 245 D HN 0.284 nan 8.370 nan 0.000 0.494 246 L N 0.735 121.944 121.223 -0.024 0.000 2.064 246 L HA -0.342 3.999 4.340 0.002 0.000 0.216 246 L C 2.370 179.167 176.870 -0.121 0.000 1.077 246 L CA 1.688 56.491 54.840 -0.063 0.000 0.766 246 L CB -0.040 41.965 42.059 -0.090 0.000 0.890 246 L HN -0.051 nan 8.230 nan 0.000 0.435 247 Q N -0.026 119.659 119.800 -0.191 0.000 2.020 247 Q HA -0.188 4.154 4.340 0.002 0.000 0.198 247 Q C 1.905 177.719 176.000 -0.310 0.000 0.974 247 Q CA 2.363 57.932 55.803 -0.389 0.000 0.829 247 Q CB -0.248 28.221 28.738 -0.448 0.000 0.894 247 Q HN 0.574 nan 8.270 nan 0.000 0.433 248 N N -1.051 117.622 118.700 -0.046 0.000 2.188 248 N HA -0.098 4.643 4.740 0.002 0.000 0.184 248 N C 1.553 177.169 175.510 0.176 0.000 1.018 248 N CA 1.211 54.364 53.050 0.173 0.000 0.858 248 N CB -0.068 38.522 38.487 0.171 0.000 0.989 248 N HN 0.041 nan 8.380 nan 0.000 0.426 249 V N 0.267 120.248 119.914 0.111 0.000 2.343 249 V HA -0.275 3.846 4.120 0.002 0.000 0.247 249 V C 1.793 178.017 176.094 0.217 0.000 1.051 249 V CA 1.553 63.935 62.300 0.138 0.000 1.036 249 V CB -0.675 31.217 31.823 0.114 0.000 0.654 249 V HN 0.385 nan 8.190 nan 0.000 0.451 250 Y N -0.608 119.735 120.300 0.071 0.000 2.097 250 Y HA -0.273 4.278 4.550 0.001 0.000 0.282 250 Y C 2.394 178.450 175.900 0.260 0.000 1.152 250 Y CA 2.168 60.374 58.100 0.178 0.000 1.136 250 Y CB -0.269 38.086 38.460 -0.176 0.000 0.975 250 Y HN 0.211 nan 8.280 nan 0.000 0.498 251 W N 1.308 122.816 121.300 0.347 0.000 2.358 251 W HA -0.208 4.453 4.660 0.001 0.000 0.303 251 W C 2.233 178.774 176.519 0.036 0.000 1.208 251 W CA 1.552 59.020 57.345 0.205 0.000 1.274 251 W CB -1.041 28.509 29.460 0.150 0.000 1.138 251 W HN 0.283 nan 8.180 nan 0.000 0.515 252 D N -0.304 120.261 120.400 0.275 0.000 2.117 252 D HA -0.125 4.516 4.640 0.002 0.000 0.198 252 D C 2.193 178.493 176.300 -0.000 0.000 0.982 252 D CA 1.427 55.497 54.000 0.116 0.000 0.828 252 D CB -0.273 40.590 40.800 0.106 0.000 0.967 252 D HN -0.046 nan 8.370 nan 0.000 0.464 253 V N 1.367 121.249 119.914 -0.053 0.000 2.759 253 V HA -0.186 3.935 4.120 0.002 0.000 0.256 253 V C 2.265 178.106 176.094 -0.421 0.000 1.080 253 V CA 0.779 62.925 62.300 -0.257 0.000 1.101 253 V CB -0.230 31.362 31.823 -0.385 0.000 0.698 253 V HN 0.110 nan 8.190 nan 0.000 0.477 254 L N 0.499 121.520 121.223 -0.336 0.000 2.034 254 L HA -0.046 4.295 4.340 0.002 0.000 0.203 254 L C 2.459 179.207 176.870 -0.203 0.000 1.074 254 L CA 2.289 56.925 54.840 -0.340 0.000 0.748 254 L CB -0.899 41.027 42.059 -0.222 0.000 0.905 254 L HN 0.403 nan 8.230 nan 0.000 0.439 255 E N -0.543 119.602 120.200 -0.091 0.000 2.164 255 E HA -0.386 3.965 4.350 0.002 0.000 0.206 255 E C 2.342 178.895 176.600 -0.078 0.000 1.032 255 E CA 1.971 58.333 56.400 -0.063 0.000 0.832 255 E CB -0.119 29.565 29.700 -0.027 0.000 0.742 255 E HN 0.354 nan 8.360 nan 0.000 0.460 256 R N 0.298 120.737 120.500 -0.102 0.000 2.070 256 R HA -0.096 4.245 4.340 0.002 0.000 0.232 256 R C 2.443 178.672 176.300 -0.119 0.000 1.138 256 R CA 1.926 57.968 56.100 -0.095 0.000 0.936 256 R CB -0.466 29.769 30.300 -0.108 0.000 0.839 256 R HN 0.280 nan 8.270 nan 0.000 0.429 257 I N 0.820 121.246 120.570 -0.240 0.000 2.145 257 I HA -0.373 3.798 4.170 0.002 0.000 0.244 257 I C 2.315 178.296 176.117 -0.227 0.000 1.075 257 I CA 1.749 62.826 61.300 -0.372 0.000 1.332 257 I CB -0.411 37.221 38.000 -0.613 0.000 1.033 257 I HN 0.214 nan 8.210 nan 0.000 0.410 258 K N 1.512 121.851 120.400 -0.102 0.000 2.032 258 K HA -0.186 4.135 4.320 0.002 0.000 0.209 258 K C 2.134 178.838 176.600 0.174 0.000 1.048 258 K CA 1.682 58.046 56.287 0.128 0.000 0.927 258 K CB -0.303 32.177 32.500 -0.034 0.000 0.712 258 K HN 0.154 nan 8.250 nan 0.000 0.441 259 R N 0.267 120.808 120.500 0.067 0.000 2.070 259 R HA -0.076 4.265 4.340 0.002 0.000 0.233 259 R C 2.350 178.699 176.300 0.083 0.000 1.137 259 R CA 1.649 57.786 56.100 0.063 0.000 0.945 259 R CB -0.359 29.955 30.300 0.023 0.000 0.845 259 R HN 0.316 nan 8.270 nan 0.000 0.430 260 E N 0.244 120.498 120.200 0.090 0.000 2.058 260 E HA -0.189 4.162 4.350 0.002 0.000 0.194 260 E C 1.965 178.667 176.600 0.170 0.000 0.997 260 E CA 1.202 57.669 56.400 0.112 0.000 0.801 260 E CB -0.282 29.493 29.700 0.126 0.000 0.746 260 E HN 0.205 nan 8.360 nan 0.000 0.450 261 F N 1.973 121.878 119.950 -0.074 0.000 2.161 261 F HA -0.177 4.351 4.527 0.002 0.000 0.300 261 F C 2.086 177.762 175.800 -0.206 0.000 1.089 261 F CA 1.200 59.086 58.000 -0.189 0.000 1.282 261 F CB -0.596 38.208 39.000 -0.326 0.000 1.010 261 F HN -0.022 nan 8.300 nan 0.000 0.485 262 D N -0.296 120.152 120.400 0.081 0.000 2.084 262 D HA -0.101 4.540 4.640 0.002 0.000 0.196 262 D C 2.370 178.663 176.300 -0.012 0.000 0.985 262 D CA 1.543 55.552 54.000 0.015 0.000 0.826 262 D CB -0.693 40.148 40.800 0.068 0.000 0.978 262 D HN 0.174 nan 8.370 nan 0.000 0.456 263 A N 0.520 123.343 122.820 0.006 0.000 2.019 263 A HA 0.022 4.343 4.320 0.002 0.000 0.219 263 A C 2.115 179.676 177.584 -0.038 0.000 1.164 263 A CA 1.890 53.920 52.037 -0.010 0.000 0.644 263 A CB -0.440 18.561 19.000 0.001 0.000 0.805 263 A HN 0.228 nan 8.150 nan 0.000 0.449 264 A N -2.201 120.583 122.820 -0.060 0.000 2.218 264 A HA 0.429 4.750 4.320 0.002 0.000 0.209 264 A C 1.732 179.233 177.584 -0.139 0.000 1.168 264 A CA 1.183 53.157 52.037 -0.104 0.000 0.804 264 A CB -0.599 18.318 19.000 -0.138 0.000 0.834 264 A HN 1.818 nan 8.150 nan 0.000 0.482 265 G N -0.947 107.771 108.800 -0.137 0.000 2.159 265 G HA2 -0.180 3.781 3.960 0.002 0.000 0.227 265 G HA3 -0.180 3.781 3.960 0.002 0.000 0.227 265 G C 0.059 174.840 174.900 -0.198 0.000 0.986 265 G CA 0.090 45.106 45.100 -0.140 0.000 0.651 265 G HN 0.408 nan 8.290 nan 0.000 0.523 266 I N 1.648 122.037 120.570 -0.302 0.000 2.395 266 I HA 0.425 4.596 4.170 0.002 0.000 0.289 266 I C 0.563 176.439 176.117 -0.400 0.000 1.023 266 I CA -0.189 60.866 61.300 -0.408 0.000 1.350 266 I CB 1.660 39.205 38.000 -0.759 0.000 1.409 266 I HN 0.128 nan 8.210 nan 0.000 0.507 267 S N 6.501 122.022 115.700 -0.299 0.000 2.429 267 S HA 0.493 4.964 4.470 0.002 0.000 0.302 267 S C -0.453 174.023 174.600 -0.207 0.000 1.115 267 S CA -0.606 57.444 58.200 -0.250 0.000 1.095 267 S CB 0.237 63.363 63.200 -0.124 0.000 0.987 267 S HN 0.299 nan 8.310 nan 0.000 0.474 268 F N 6.581 126.544 119.950 0.021 0.000 2.466 268 F HA 0.287 4.815 4.527 0.002 0.000 0.363 268 F C -1.358 174.392 175.800 -0.083 0.000 1.109 268 F CA -1.571 56.436 58.000 0.012 0.000 1.161 268 F CB 0.417 39.415 39.000 -0.003 0.000 1.117 268 F HN 0.399 nan 8.300 nan 0.000 0.539 269 P HA 0.133 nan 4.420 nan 0.000 0.282 269 P C -0.939 176.406 177.300 0.074 0.000 1.249 269 P CA -0.337 62.794 63.100 0.052 0.000 0.806 269 P CB 0.823 32.598 31.700 0.124 0.000 0.984 270 Y N 1.701 122.070 120.300 0.116 0.000 2.296 270 Y HA 0.229 4.780 4.550 0.002 0.000 0.343 270 Y C -1.405 174.545 175.900 0.083 0.000 1.292 270 Y CA -1.940 56.214 58.100 0.091 0.000 1.490 270 Y CB -1.332 37.172 38.460 0.072 0.000 1.359 270 Y HN 0.309 nan 8.280 nan 0.000 0.599 271 P HA 0.066 nan 4.420 nan 0.000 0.268 271 P C -0.727 176.650 177.300 0.129 0.000 1.204 271 P CA -0.073 63.120 63.100 0.154 0.000 0.768 271 P CB 0.559 32.324 31.700 0.108 0.000 0.842 272 Q N 1.935 121.794 119.800 0.099 0.000 2.195 272 Q HA 0.774 5.115 4.340 0.002 0.000 0.250 272 Q C -0.451 175.576 176.000 0.044 0.000 0.988 272 Q CA -0.590 55.255 55.803 0.071 0.000 0.911 272 Q CB 1.836 30.604 28.738 0.050 0.000 1.258 272 Q HN 0.419 nan 8.270 nan 0.000 0.475 273 M N 1.112 120.730 119.600 0.030 0.000 2.362 273 M HA 0.203 4.684 4.480 0.002 0.000 0.242 273 M C -2.246 174.061 176.300 0.010 0.000 0.995 273 M CA -0.220 55.093 55.300 0.023 0.000 0.904 273 M CB 1.583 34.205 32.600 0.037 0.000 2.202 273 M HN 0.267 nan 8.290 nan 0.000 0.464 274 D N 3.791 124.188 120.400 -0.005 0.000 2.280 274 D HA 0.492 5.133 4.640 0.002 0.000 0.243 274 D C -0.718 175.581 176.300 -0.002 0.000 1.129 274 D CA 0.115 54.103 54.000 -0.021 0.000 0.848 274 D CB 1.618 42.396 40.800 -0.036 0.000 1.107 274 D HN 0.422 nan 8.370 nan 0.000 0.471 275 V N 3.683 123.596 119.914 -0.001 0.000 2.483 275 V HA 0.319 4.440 4.120 0.002 0.000 0.295 275 V C 0.169 176.268 176.094 0.009 0.000 1.035 275 V CA -0.850 61.488 62.300 0.063 0.000 0.896 275 V CB 1.575 33.509 31.823 0.185 0.000 0.986 275 V HN 0.412 nan 8.190 nan 0.000 0.447 276 N N 4.814 123.569 118.700 0.091 0.000 2.706 276 N HA 0.393 5.134 4.740 0.002 0.000 0.240 276 N C -0.549 175.094 175.510 0.220 0.000 1.039 276 N CA -0.209 52.878 53.050 0.062 0.000 0.888 276 N CB 1.118 39.623 38.487 0.031 0.000 1.128 276 N HN 0.533 nan 8.380 nan 0.000 0.512 277 F N 1.258 121.208 119.950 -0.000 0.000 2.595 277 F HA 0.041 4.569 4.527 0.002 0.000 0.359 277 F C 1.021 176.821 175.800 -0.000 0.000 1.147 277 F CA -0.068 57.932 58.000 0.000 0.000 1.341 277 F CB 0.779 39.780 39.000 0.001 0.000 1.104 277 F HN 0.059 nan 8.300 nan 0.000 0.603 278 K N 3.017 123.513 120.400 0.160 0.000 2.716 278 K HA 0.187 4.508 4.320 0.002 0.000 0.249 278 K C -0.845 175.767 176.600 0.020 0.000 1.004 278 K CA -0.823 55.511 56.287 0.078 0.000 0.968 278 K CB 1.388 33.920 32.500 0.053 0.000 1.214 278 K HN 0.439 nan 8.250 nan 0.000 0.476 279 R N 1.399 121.912 120.500 0.021 0.000 2.638 279 R HA 0.105 4.446 4.340 0.002 0.000 0.268 279 R C 0.062 176.361 176.300 -0.002 0.000 1.006 279 R CA 0.033 56.130 56.100 -0.004 0.000 1.088 279 R CB 0.736 31.041 30.300 0.008 0.000 0.950 279 R HN 0.283 nan 8.270 nan 0.000 0.419 280 V N 0.799 120.706 119.914 -0.012 0.000 3.181 280 V HA 0.843 4.964 4.120 0.002 0.000 0.314 280 V C -0.244 175.846 176.094 -0.007 0.000 1.173 280 V CA 0.122 62.418 62.300 -0.007 0.000 1.052 280 V CB 1.981 33.798 31.823 -0.010 0.000 1.123 280 V HN 0.968 nan 8.190 nan 0.000 0.454 281 K N 0.000 120.397 120.400 -0.005 0.000 2.780 281 K HA 0.000 4.321 4.320 0.002 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