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 1hmv_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KXXXXXWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFKKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRXXX XXXXXXXXXX XXXXXXXXXX HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWY 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.145 176.117 0.046 0.000 1.063 5 I CA 0.000 61.330 61.300 0.049 0.000 1.566 5 I CB 0.000 38.035 38.000 0.059 0.000 1.214 6 E N 2.224 122.448 120.200 0.039 0.000 2.259 6 E HA 0.278 4.628 4.350 0.000 0.000 0.281 6 E C -0.402 176.223 176.600 0.041 0.000 1.037 6 E CA -0.348 56.074 56.400 0.037 0.000 0.854 6 E CB 1.046 30.764 29.700 0.029 0.000 1.051 6 E HN 0.568 nan 8.360 nan 0.000 0.409 7 T N -0.729 113.852 114.554 0.045 0.000 2.916 7 T HA 0.116 4.466 4.350 0.000 0.000 0.303 7 T C 0.380 175.104 174.700 0.040 0.000 1.025 7 T CA -0.877 61.252 62.100 0.048 0.000 1.142 7 T CB 0.658 69.557 68.868 0.052 0.000 0.947 7 T HN 0.076 nan 8.240 nan 0.000 0.544 8 V N 6.841 126.776 119.914 0.036 0.000 2.455 8 V HA 0.276 4.396 4.120 0.000 0.000 0.273 8 V C -1.434 174.678 176.094 0.029 0.000 1.045 8 V CA -1.596 60.720 62.300 0.028 0.000 0.976 8 V CB 0.384 32.213 31.823 0.011 0.000 0.993 8 V HN 0.870 nan 8.190 nan 0.000 0.475 9 P HA 0.234 nan 4.420 nan 0.000 0.276 9 P C -0.705 176.618 177.300 0.039 0.000 1.243 9 P CA 0.168 63.290 63.100 0.037 0.000 0.768 9 P CB 1.387 33.114 31.700 0.046 0.000 0.856 10 V N 1.264 121.171 119.914 -0.012 0.000 2.914 10 V HA 0.848 4.968 4.120 0.000 0.000 0.314 10 V C -0.521 175.556 176.094 -0.028 0.000 1.084 10 V CA -1.085 61.206 62.300 -0.015 0.000 0.963 10 V CB 2.266 34.049 31.823 -0.066 0.000 1.025 10 V HN 0.698 nan 8.190 nan 0.000 0.432 11 K N 2.957 123.390 120.400 0.054 0.000 2.532 11 K HA 0.688 5.008 4.320 0.000 0.000 0.265 11 K C -1.164 175.530 176.600 0.157 0.000 0.948 11 K CA -1.034 55.358 56.287 0.175 0.000 0.842 11 K CB 2.258 34.825 32.500 0.112 0.000 1.392 11 K HN 0.701 nan 8.250 nan 0.000 0.436 12 L N 1.836 123.162 121.223 0.173 0.000 2.479 12 L HA 0.161 4.501 4.340 0.000 0.000 0.270 12 L C 0.472 177.324 176.870 -0.031 0.000 1.236 12 L CA -0.378 54.477 54.840 0.025 0.000 0.823 12 L CB 0.104 42.069 42.059 -0.155 0.000 1.098 12 L HN 0.592 nan 8.230 nan 0.000 0.500 13 K N 2.056 122.416 120.400 -0.068 0.000 2.319 13 K HA 0.128 4.448 4.320 0.000 0.000 0.265 13 K C -2.117 174.445 176.600 -0.064 0.000 1.000 13 K CA -1.358 54.877 56.287 -0.087 0.000 0.943 13 K CB -0.086 32.357 32.500 -0.095 0.000 0.950 13 K HN 0.402 nan 8.250 nan 0.000 0.485 14 P HA -0.138 nan 4.420 nan 0.000 0.258 14 P C 0.233 177.511 177.300 -0.036 0.000 1.172 14 P CA 0.703 63.776 63.100 -0.046 0.000 0.762 14 P CB 0.140 31.806 31.700 -0.056 0.000 0.764 15 G N 3.039 111.827 108.800 -0.020 0.000 2.314 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.292 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.292 15 G C -0.107 174.784 174.900 -0.014 0.000 1.059 15 G CA 0.043 45.136 45.100 -0.011 0.000 0.982 15 G HN 0.559 nan 8.290 nan 0.000 0.505 16 M N -0.456 119.130 119.600 -0.022 0.000 2.433 16 M HA 0.421 4.901 4.480 0.000 0.000 0.290 16 M C -0.750 175.525 176.300 -0.042 0.000 1.173 16 M CA -0.918 54.364 55.300 -0.030 0.000 0.905 16 M CB 2.177 34.747 32.600 -0.050 0.000 1.692 16 M HN 0.137 nan 8.290 nan 0.000 0.462 17 D N 0.776 121.170 120.400 -0.010 0.000 2.440 17 D HA 0.623 5.263 4.640 0.000 0.000 0.258 17 D C 0.239 176.496 176.300 -0.072 0.000 1.092 17 D CA 0.127 54.144 54.000 0.028 0.000 1.016 17 D CB 1.524 42.423 40.800 0.165 0.000 1.141 17 D HN 0.685 nan 8.370 nan 0.000 0.552 18 G N 0.045 108.775 108.800 -0.117 0.000 2.744 18 G HA2 0.253 4.213 3.960 0.000 0.000 0.257 18 G HA3 0.253 4.213 3.960 0.000 0.000 0.257 18 G C -2.164 172.808 174.900 0.120 0.000 1.244 18 G CA -0.692 44.168 45.100 -0.399 0.000 0.916 18 G HN 0.474 nan 8.290 nan 0.000 0.564 19 P HA 0.287 nan 4.420 nan 0.000 0.277 19 P C -0.987 176.490 177.300 0.295 0.000 1.240 19 P CA -0.238 62.967 63.100 0.176 0.000 0.798 19 P CB 1.332 33.114 31.700 0.137 0.000 0.979 20 K N 1.052 121.564 120.400 0.186 0.000 3.301 20 K HA 0.286 4.606 4.320 0.000 0.000 0.170 20 K C -0.740 175.923 176.600 0.105 0.000 1.061 20 K CA -0.403 55.968 56.287 0.141 0.000 0.807 20 K CB 1.064 33.611 32.500 0.078 0.000 0.889 20 K HN 0.185 nan 8.250 nan 0.000 0.564 21 V N 1.919 121.904 119.914 0.118 0.000 2.498 21 V HA 0.153 4.273 4.120 0.000 0.000 0.279 21 V C 0.445 176.589 176.094 0.084 0.000 1.048 21 V CA -0.485 61.880 62.300 0.109 0.000 0.967 21 V CB 0.980 32.878 31.823 0.125 0.000 0.988 21 V HN 0.336 nan 8.190 nan 0.000 0.473 22 K N 3.003 123.456 120.400 0.088 0.000 2.258 22 K HA 0.281 4.601 4.320 0.000 0.000 0.264 22 K C -0.117 176.504 176.600 0.035 0.000 1.007 22 K CA -0.365 55.962 56.287 0.068 0.000 0.941 22 K CB 0.553 33.106 32.500 0.088 0.000 0.966 22 K HN 0.629 nan 8.250 nan 0.000 0.480 23 Q N 2.050 121.834 119.800 -0.026 0.000 2.259 23 Q HA 0.120 4.460 4.340 0.000 0.000 0.249 23 Q C -1.149 174.829 176.000 -0.037 0.000 0.914 23 Q CA -0.472 55.224 55.803 -0.179 0.000 0.904 23 Q CB 0.663 29.312 28.738 -0.150 0.000 1.213 23 Q HN 0.354 nan 8.270 nan 0.000 0.428 24 W N 3.355 124.654 121.300 -0.001 0.000 2.237 24 W HA 0.390 5.050 4.660 0.000 0.000 0.335 24 W C -2.151 174.334 176.519 -0.056 0.000 1.230 24 W CA -2.719 54.603 57.345 -0.039 0.000 1.253 24 W CB -0.893 28.514 29.460 -0.088 0.000 1.129 24 W HN 0.568 nan 8.180 nan 0.000 0.590 25 P HA 0.110 nan 4.420 nan 0.000 0.268 25 P C -0.309 177.026 177.300 0.059 0.000 1.204 25 P CA 0.404 63.544 63.100 0.068 0.000 0.768 25 P CB 0.559 32.275 31.700 0.025 0.000 0.842 26 L N 1.899 123.134 121.223 0.020 0.000 2.333 26 L HA 0.469 4.809 4.340 0.000 0.000 0.269 26 L C 0.635 177.490 176.870 -0.026 0.000 1.010 26 L CA -0.931 53.909 54.840 0.000 0.000 0.818 26 L CB 1.905 43.953 42.059 -0.019 0.000 1.306 26 L HN 0.321 nan 8.230 nan 0.000 0.430 27 T N -2.875 111.657 114.554 -0.037 0.000 2.901 27 T HA 0.006 4.356 4.350 0.000 0.000 0.301 27 T C 0.911 175.579 174.700 -0.054 0.000 1.012 27 T CA -0.469 61.609 62.100 -0.036 0.000 1.135 27 T CB 1.058 69.912 68.868 -0.023 0.000 0.936 27 T HN 0.793 nan 8.240 nan 0.000 0.539 28 E N 0.896 121.073 120.200 -0.038 0.000 2.401 28 E HA -0.272 4.078 4.350 0.000 0.000 0.204 28 E C 1.046 177.604 176.600 -0.069 0.000 1.036 28 E CA 1.394 57.768 56.400 -0.043 0.000 0.856 28 E CB 0.140 29.826 29.700 -0.023 0.000 0.770 28 E HN 0.762 nan 8.360 nan 0.000 0.527 29 E N 0.223 120.374 120.200 -0.081 0.000 2.065 29 E HA 0.006 4.356 4.350 0.000 0.000 0.191 29 E C 1.771 178.192 176.600 -0.299 0.000 0.960 29 E CA 0.796 57.121 56.400 -0.125 0.000 0.824 29 E CB -0.097 29.584 29.700 -0.032 0.000 0.793 29 E HN 0.106 nan 8.360 nan 0.000 0.459 30 K N 0.605 120.806 120.400 -0.332 0.000 2.152 30 K HA -0.110 4.210 4.320 0.000 0.000 0.206 30 K C 2.107 178.468 176.600 -0.400 0.000 1.048 30 K CA 1.046 57.014 56.287 -0.533 0.000 0.933 30 K CB -0.280 32.044 32.500 -0.294 0.000 0.721 30 K HN 0.107 nan 8.250 nan 0.000 0.447 31 I N 1.427 121.857 120.570 -0.233 0.000 2.076 31 I HA -0.360 3.810 4.170 0.000 0.000 0.237 31 I C 2.235 178.243 176.117 -0.182 0.000 1.059 31 I CA 1.558 62.761 61.300 -0.162 0.000 1.317 31 I CB -0.375 37.566 38.000 -0.098 0.000 1.037 31 I HN 0.154 nan 8.210 nan 0.000 0.398 32 K N 0.864 121.160 120.400 -0.173 0.000 2.077 32 K HA -0.282 4.038 4.320 0.000 0.000 0.213 32 K C 2.213 178.688 176.600 -0.208 0.000 1.051 32 K CA 1.909 58.105 56.287 -0.151 0.000 0.929 32 K CB -0.478 31.947 32.500 -0.124 0.000 0.715 32 K HN 0.408 nan 8.250 nan 0.000 0.451 33 A N 1.682 124.275 122.820 -0.377 0.000 1.859 33 A HA -0.219 4.101 4.320 0.000 0.000 0.217 33 A C 2.220 179.623 177.584 -0.303 0.000 1.198 33 A CA 1.691 53.424 52.037 -0.507 0.000 0.629 33 A CB -0.936 17.323 19.000 -1.236 0.000 0.830 33 A HN 0.203 nan 8.150 nan 0.000 0.446 34 L N -0.562 120.487 121.223 -0.290 0.000 1.971 34 L HA -0.241 4.099 4.340 0.000 0.000 0.215 34 L C 2.550 179.342 176.870 -0.130 0.000 1.072 34 L CA 1.708 56.435 54.840 -0.187 0.000 0.758 34 L CB -0.922 41.042 42.059 -0.159 0.000 0.889 34 L HN 0.282 nan 8.230 nan 0.000 0.433 35 V N -0.238 119.615 119.914 -0.100 0.000 2.313 35 V HA -0.326 3.794 4.120 0.000 0.000 0.253 35 V C 2.581 178.648 176.094 -0.045 0.000 1.070 35 V CA 1.985 64.257 62.300 -0.046 0.000 1.057 35 V CB -0.596 31.209 31.823 -0.031 0.000 0.653 35 V HN 0.485 nan 8.190 nan 0.000 0.450 36 E N -0.228 119.933 120.200 -0.065 0.000 2.076 36 E HA -0.054 4.296 4.350 0.000 0.000 0.190 36 E C 2.169 178.734 176.600 -0.059 0.000 0.979 36 E CA 1.111 57.483 56.400 -0.047 0.000 0.807 36 E CB -0.312 29.365 29.700 -0.039 0.000 0.761 36 E HN 0.620 nan 8.360 nan 0.000 0.454 37 I N 0.696 121.219 120.570 -0.079 0.000 2.248 37 I HA -0.331 3.839 4.170 0.000 0.000 0.248 37 I C 2.405 178.446 176.117 -0.126 0.000 1.107 37 I CA 0.936 62.182 61.300 -0.091 0.000 1.373 37 I CB -0.517 37.427 38.000 -0.094 0.000 1.055 37 I HN 0.095 nan 8.210 nan 0.000 0.418 38 C N 0.543 119.752 119.300 -0.151 0.000 2.518 38 C HA -0.111 4.349 4.460 0.000 0.000 0.279 38 C C 3.209 178.122 174.990 -0.128 0.000 1.279 38 C CA 1.386 60.256 59.018 -0.246 0.000 1.703 38 C CB -1.214 26.245 27.740 -0.468 0.000 2.072 38 C HN 0.619 nan 8.230 nan 0.000 0.487 39 T N -0.014 114.522 114.554 -0.029 0.000 2.760 39 T HA -0.236 4.114 4.350 0.000 0.000 0.269 39 T C 1.451 176.149 174.700 -0.004 0.000 1.047 39 T CA 1.874 63.992 62.100 0.031 0.000 1.139 39 T CB -0.350 68.535 68.868 0.028 0.000 0.855 39 T HN 0.503 nan 8.240 nan 0.000 0.471 40 E N 1.185 121.360 120.200 -0.042 0.000 2.016 40 E HA 0.076 4.426 4.350 0.000 0.000 0.190 40 E C 2.357 178.913 176.600 -0.073 0.000 0.985 40 E CA 1.057 57.425 56.400 -0.054 0.000 0.802 40 E CB -0.523 29.137 29.700 -0.067 0.000 0.762 40 E HN 0.581 nan 8.360 nan 0.000 0.448 41 M N 0.702 120.232 119.600 -0.116 0.000 2.192 41 M HA -0.231 4.249 4.480 0.000 0.000 0.259 41 M C 2.262 178.514 176.300 -0.081 0.000 1.071 41 M CA 1.472 56.684 55.300 -0.148 0.000 1.082 41 M CB -0.310 32.160 32.600 -0.216 0.000 1.373 41 M HN 0.128 nan 8.290 nan 0.000 0.408 42 E N 0.864 121.050 120.200 -0.024 0.000 2.047 42 E HA -0.204 4.146 4.350 0.000 0.000 0.191 42 E C 1.838 178.446 176.600 0.013 0.000 0.987 42 E CA 1.310 57.740 56.400 0.051 0.000 0.799 42 E CB 0.118 29.909 29.700 0.152 0.000 0.752 42 E HN 0.453 nan 8.360 nan 0.000 0.449 43 K N 0.178 120.577 120.400 -0.001 0.000 2.063 43 K HA -0.178 4.142 4.320 0.000 0.000 0.208 43 K C 1.985 178.575 176.600 -0.018 0.000 1.048 43 K CA 1.639 57.920 56.287 -0.009 0.000 0.928 43 K CB -0.069 32.423 32.500 -0.014 0.000 0.713 43 K HN 0.065 nan 8.250 nan 0.000 0.442 44 E N -0.474 119.705 120.200 -0.035 0.000 2.478 44 E HA -0.012 4.338 4.350 0.000 0.000 0.198 44 E C 0.879 177.466 176.600 -0.021 0.000 1.046 44 E CA 0.671 57.049 56.400 -0.037 0.000 0.870 44 E CB 0.045 29.703 29.700 -0.071 0.000 0.818 44 E HN 0.483 nan 8.360 nan 0.000 0.527 45 G N 0.851 109.642 108.800 -0.015 0.000 2.179 45 G HA2 -0.416 3.544 3.960 0.000 0.000 0.257 45 G HA3 -0.416 3.544 3.960 0.000 0.000 0.257 45 G C 0.856 175.760 174.900 0.007 0.000 1.010 45 G CA 0.837 45.937 45.100 0.001 0.000 0.736 45 G HN 0.347 nan 8.290 nan 0.000 0.513 46 K N -0.925 119.463 120.400 -0.020 0.000 2.296 46 K HA 0.303 4.623 4.320 0.000 0.000 0.200 46 K C 1.452 178.015 176.600 -0.060 0.000 1.048 46 K CA 0.877 57.164 56.287 -0.000 0.000 0.966 46 K CB 0.267 32.744 32.500 -0.037 0.000 0.754 46 K HN 0.613 nan 8.250 nan 0.000 0.466 47 I N -0.880 119.642 120.570 -0.080 0.000 3.617 47 I HA 0.236 4.406 4.170 0.000 0.000 0.283 47 I C -0.560 175.583 176.117 0.043 0.000 1.160 47 I CA -1.185 60.075 61.300 -0.067 0.000 1.084 47 I CB 2.080 40.053 38.000 -0.045 0.000 1.365 47 I HN -0.142 nan 8.210 nan 0.000 0.494 48 S N -0.180 115.579 115.700 0.097 0.000 2.604 48 S HA 0.342 4.812 4.470 0.000 0.000 0.296 48 S C -1.324 173.206 174.600 -0.116 0.000 1.097 48 S CA -1.232 56.977 58.200 0.015 0.000 0.883 48 S CB 0.960 64.151 63.200 -0.014 0.000 1.081 48 S HN 0.475 nan 8.310 nan 0.000 0.448 49 K N 1.840 122.064 120.400 -0.292 0.000 2.436 49 K HA 0.510 4.830 4.320 0.000 0.000 0.275 49 K C 0.226 176.662 176.600 -0.273 0.000 0.999 49 K CA 0.054 56.050 56.287 -0.486 0.000 0.980 49 K CB 0.213 32.418 32.500 -0.492 0.000 0.919 49 K HN 0.713 nan 8.250 nan 0.000 0.484 50 I N -2.461 117.953 120.570 -0.260 0.000 3.322 50 I HA 0.666 4.836 4.170 0.000 0.000 0.313 50 I C 0.069 176.102 176.117 -0.140 0.000 1.129 50 I CA -1.093 60.113 61.300 -0.156 0.000 0.963 50 I CB 1.972 39.900 38.000 -0.120 0.000 1.273 50 I HN 0.561 nan 8.210 nan 0.000 0.473 51 G N 0.290 109.032 108.800 -0.096 0.000 2.671 51 G HA2 0.579 4.539 3.960 0.000 0.000 0.275 51 G HA3 0.579 4.539 3.960 0.000 0.000 0.275 51 G C -2.039 172.823 174.900 -0.064 0.000 1.368 51 G CA -1.037 44.015 45.100 -0.081 0.000 1.044 51 G HN 0.601 nan 8.290 nan 0.000 0.543 52 P HA 0.018 nan 4.420 nan 0.000 0.240 52 P C 0.919 178.192 177.300 -0.045 0.000 1.190 52 P CA 0.716 63.789 63.100 -0.045 0.000 0.781 52 P CB 0.421 32.096 31.700 -0.041 0.000 0.931 53 E N 0.812 120.985 120.200 -0.045 0.000 2.512 53 E HA -0.084 4.266 4.350 0.000 0.000 0.195 53 E C -0.032 176.542 176.600 -0.044 0.000 1.083 53 E CA 0.044 56.417 56.400 -0.044 0.000 0.873 53 E CB -1.181 28.496 29.700 -0.039 0.000 0.897 53 E HN 0.308 nan 8.360 nan 0.000 0.514 54 N N 2.488 121.168 118.700 -0.034 0.000 2.817 54 N HA 0.117 4.857 4.740 0.000 0.000 0.234 54 N C -1.580 173.911 175.510 -0.032 0.000 1.066 54 N CA -1.687 51.365 53.050 0.004 0.000 0.926 54 N CB 1.050 39.558 38.487 0.035 0.000 1.176 54 N HN -0.186 nan 8.380 nan 0.000 0.506 55 P HA -0.207 nan 4.420 nan 0.000 0.225 55 P C -0.551 176.545 177.300 -0.339 0.000 1.141 55 P CA 1.082 64.003 63.100 -0.298 0.000 0.774 55 P CB 0.027 31.443 31.700 -0.472 0.000 0.760 56 Y N 0.095 120.411 120.300 0.026 0.000 2.374 56 Y HA 0.560 5.110 4.550 0.000 0.000 0.322 56 Y C 1.200 177.133 175.900 0.054 0.000 1.275 56 Y CA -0.510 57.622 58.100 0.054 0.000 1.307 56 Y CB 0.690 39.196 38.460 0.076 0.000 1.282 56 Y HN -0.093 nan 8.280 nan 0.000 0.509 57 N N -0.511 118.349 118.700 0.266 0.000 2.846 57 N HA 0.170 4.910 4.740 0.000 0.000 0.248 57 N C -2.060 173.556 175.510 0.177 0.000 1.097 57 N CA -0.274 52.889 53.050 0.187 0.000 1.013 57 N CB 1.742 40.299 38.487 0.117 0.000 1.686 57 N HN 0.662 nan 8.380 nan 0.000 0.520 58 T N 2.824 117.486 114.554 0.179 0.000 2.863 58 T HA 0.587 4.937 4.350 0.000 0.000 0.285 58 T C -2.637 172.069 174.700 0.010 0.000 1.009 58 T CA -1.078 61.100 62.100 0.131 0.000 0.989 58 T CB 2.312 71.295 68.868 0.193 0.000 1.004 58 T HN 0.338 nan 8.240 nan 0.000 0.455 59 P HA 0.466 nan 4.420 nan 0.000 0.281 59 P C -0.946 176.149 177.300 -0.342 0.000 1.249 59 P CA -0.519 62.377 63.100 -0.340 0.000 0.810 59 P CB 1.188 32.502 31.700 -0.644 0.000 1.008 60 V N -0.420 119.246 119.914 -0.414 0.000 3.046 60 V HA 0.868 4.988 4.120 0.000 0.000 0.316 60 V C -0.450 175.586 176.094 -0.096 0.000 1.104 60 V CA -0.906 61.231 62.300 -0.272 0.000 1.006 60 V CB 1.455 33.051 31.823 -0.378 0.000 1.058 60 V HN 0.676 nan 8.190 nan 0.000 0.440 61 F N -0.886 118.897 119.950 -0.279 0.000 2.713 61 F HA 0.940 5.467 4.527 0.000 0.000 0.311 61 F C -0.441 175.331 175.800 -0.047 0.000 1.141 61 F CA -1.275 56.658 58.000 -0.112 0.000 0.939 61 F CB 1.107 40.209 39.000 0.171 0.000 1.325 61 F HN 0.833 nan 8.300 nan 0.000 0.453 62 A N 3.120 126.036 122.820 0.161 0.000 2.280 62 A HA 0.633 4.953 4.320 0.000 0.000 0.320 62 A C -0.375 177.404 177.584 0.325 0.000 1.366 62 A CA -0.587 51.518 52.037 0.113 0.000 0.938 62 A CB -0.168 18.729 19.000 -0.171 0.000 1.157 62 A HN 0.974 nan 8.150 nan 0.000 0.536 63 I N 1.515 122.213 120.570 0.213 0.000 3.110 63 I HA 0.578 4.748 4.170 0.000 0.000 0.314 63 I C -0.123 176.135 176.117 0.234 0.000 1.020 63 I CA -0.698 60.722 61.300 0.200 0.000 1.169 63 I CB 1.257 39.309 38.000 0.087 0.000 1.437 63 I HN 0.600 nan 8.210 nan 0.000 0.595 64 K N 4.566 124.978 120.400 0.020 0.000 2.690 64 K HA 0.368 4.688 4.320 0.000 0.000 0.264 64 K C -1.616 174.847 176.600 -0.228 0.000 1.040 64 K CA -0.658 55.477 56.287 -0.255 0.000 0.946 64 K CB 1.267 33.291 32.500 -0.794 0.000 1.268 64 K HN 0.635 nan 8.250 nan 0.000 0.473 72 R N 2.506 123.178 120.500 0.286 0.000 2.673 72 R HA 0.474 4.814 4.340 0.000 0.000 0.281 72 R C -1.062 175.263 176.300 0.042 0.000 0.991 72 R CA -0.995 55.170 56.100 0.108 0.000 0.896 72 R CB 2.141 32.464 30.300 0.038 0.000 1.201 72 R HN 0.492 nan 8.270 nan 0.000 0.457 73 K N 3.605 123.986 120.400 -0.032 0.000 2.249 73 K HA 0.269 4.589 4.320 0.000 0.000 0.280 73 K C -1.375 175.109 176.600 -0.193 0.000 1.033 73 K CA -0.417 55.791 56.287 -0.132 0.000 0.946 73 K CB 0.775 33.196 32.500 -0.130 0.000 1.005 73 K HN 0.345 nan 8.250 nan 0.000 0.469 74 L N 5.253 126.256 121.223 -0.366 0.000 2.404 74 L HA 0.314 4.654 4.340 0.000 0.000 0.272 74 L C -1.479 175.080 176.870 -0.517 0.000 0.980 74 L CA -0.609 53.918 54.840 -0.522 0.000 0.836 74 L CB 1.955 43.393 42.059 -1.035 0.000 1.238 74 L HN 0.351 nan 8.230 nan 0.000 0.408 75 V N 2.959 122.622 119.914 -0.419 0.000 2.394 75 V HA 0.296 4.416 4.120 0.000 0.000 0.282 75 V C -0.056 175.867 176.094 -0.285 0.000 1.031 75 V CA -0.635 61.345 62.300 -0.533 0.000 0.881 75 V CB 1.520 32.687 31.823 -1.093 0.000 0.982 75 V HN 0.684 nan 8.190 nan 0.000 0.451 76 D N 3.444 123.851 120.400 0.011 0.000 2.801 76 D HA 0.164 4.804 4.640 0.000 0.000 0.232 76 D C 0.860 177.264 176.300 0.173 0.000 1.128 76 D CA -0.216 53.942 54.000 0.264 0.000 1.003 76 D CB -0.242 40.881 40.800 0.539 0.000 1.110 76 D HN 0.394 nan 8.370 nan 0.000 0.477 77 F N 0.925 120.964 119.950 0.148 0.000 2.605 77 F HA -0.065 4.462 4.527 0.000 0.000 0.296 77 F C 2.022 177.897 175.800 0.126 0.000 1.146 77 F CA 0.427 58.503 58.000 0.127 0.000 1.478 77 F CB -0.326 38.762 39.000 0.146 0.000 1.107 77 F HN 0.267 nan 8.300 nan 0.000 0.600 78 R N 0.058 120.714 120.500 0.260 0.000 2.165 78 R HA -0.239 4.101 4.340 0.000 0.000 0.254 78 R C 2.073 178.444 176.300 0.118 0.000 1.153 78 R CA 1.817 57.997 56.100 0.134 0.000 0.971 78 R CB -0.432 29.867 30.300 -0.001 0.000 0.878 78 R HN 0.296 nan 8.270 nan 0.000 0.449 79 E N 0.636 120.918 120.200 0.136 0.000 2.015 79 E HA -0.166 4.184 4.350 0.000 0.000 0.191 79 E C 2.064 178.730 176.600 0.109 0.000 0.991 79 E CA 0.809 57.272 56.400 0.105 0.000 0.802 79 E CB -0.408 29.357 29.700 0.109 0.000 0.759 79 E HN 0.152 nan 8.360 nan 0.000 0.447 80 L N 2.277 123.592 121.223 0.154 0.000 2.129 80 L HA -0.206 4.134 4.340 0.000 0.000 0.212 80 L C 1.649 178.628 176.870 0.180 0.000 1.087 80 L CA 1.589 56.487 54.840 0.098 0.000 0.757 80 L CB -0.453 41.615 42.059 0.015 0.000 0.896 80 L HN 0.042 nan 8.230 nan 0.000 0.434 81 N N -0.024 118.802 118.700 0.209 0.000 2.142 81 N HA -0.174 4.566 4.740 0.000 0.000 0.186 81 N C 1.735 177.292 175.510 0.079 0.000 1.023 81 N CA 1.581 54.734 53.050 0.171 0.000 0.852 81 N CB -0.192 38.385 38.487 0.150 0.000 0.998 81 N HN 0.485 nan 8.380 nan 0.000 0.424 82 K N 0.892 121.326 120.400 0.056 0.000 2.097 82 K HA -0.024 4.296 4.320 0.000 0.000 0.206 82 K C 1.840 178.436 176.600 -0.007 0.000 1.049 82 K CA 0.942 57.235 56.287 0.010 0.000 0.933 82 K CB -0.032 32.469 32.500 0.003 0.000 0.717 82 K HN 0.175 nan 8.250 nan 0.000 0.442 83 R N 0.412 120.915 120.500 0.006 0.000 2.299 83 R HA 0.056 4.396 4.340 0.000 0.000 0.197 83 R C 0.316 176.610 176.300 -0.010 0.000 0.971 83 R CA 0.316 56.399 56.100 -0.028 0.000 1.030 83 R CB 0.161 30.420 30.300 -0.069 0.000 0.932 83 R HN 0.009 nan 8.270 nan 0.000 0.477 84 T N 2.595 117.183 114.554 0.057 0.000 2.869 84 T HA 0.027 4.377 4.350 0.000 0.000 0.295 84 T C 0.058 174.667 174.700 -0.152 0.000 0.987 84 T CA -0.402 61.752 62.100 0.089 0.000 1.109 84 T CB 1.173 70.194 68.868 0.255 0.000 0.932 84 T HN 0.249 nan 8.240 nan 0.000 0.518 85 Q N 3.291 122.940 119.800 -0.252 0.000 2.310 85 Q HA 0.003 4.343 4.340 0.000 0.000 0.315 85 Q C -0.523 175.017 176.000 -0.767 0.000 1.081 85 Q CA -0.134 55.405 55.803 -0.441 0.000 0.981 85 Q CB 0.425 28.892 28.738 -0.452 0.000 1.184 85 Q HN 0.486 nan 8.270 nan 0.000 0.389 86 D N 1.611 121.692 120.400 -0.532 0.000 2.362 86 D HA 0.100 4.740 4.640 0.000 0.000 0.238 86 D C -0.686 175.156 176.300 -0.762 0.000 1.212 86 D CA 0.544 54.248 54.000 -0.493 0.000 0.902 86 D CB 0.333 40.986 40.800 -0.246 0.000 1.180 86 D HN 0.388 nan 8.370 nan 0.000 0.445 87 F N 0.004 119.939 119.950 -0.026 0.000 2.467 87 F HA 0.319 4.846 4.527 0.000 0.000 0.336 87 F C 0.717 176.627 175.800 0.184 0.000 1.123 87 F CA -0.697 57.314 58.000 0.018 0.000 0.964 87 F CB 1.405 40.347 39.000 -0.096 0.000 1.136 87 F HN 0.528 nan 8.300 nan 0.000 0.447 88 W N 1.938 123.295 121.300 0.094 0.000 2.312 88 W HA 0.071 4.731 4.660 0.000 0.000 0.155 88 W C 1.196 177.740 176.519 0.042 0.000 0.780 88 W CA 0.048 57.419 57.345 0.044 0.000 1.051 88 W CB 0.154 29.612 29.460 -0.003 0.000 0.633 88 W HN 0.288 nan 8.180 nan 0.000 0.719 89 E N 1.202 121.742 120.200 0.566 0.000 2.006 89 E HA -0.071 4.279 4.350 0.000 0.000 0.192 89 E C 0.746 177.416 176.600 0.116 0.000 0.993 89 E CA 1.331 57.921 56.400 0.317 0.000 0.808 89 E CB -0.806 29.073 29.700 0.298 0.000 0.764 89 E HN 0.036 nan 8.360 nan 0.000 0.449 90 V N 3.278 123.283 119.914 0.151 0.000 2.223 90 V HA 0.026 4.146 4.120 0.000 0.000 0.249 90 V C 0.524 176.653 176.094 0.058 0.000 1.233 90 V CA -0.090 62.245 62.300 0.058 0.000 1.131 90 V CB -0.298 31.539 31.823 0.024 0.000 1.298 90 V HN 0.190 nan 8.190 nan 0.000 0.498 91 Q N 3.540 123.343 119.800 0.006 0.000 2.388 91 Q HA 0.011 4.351 4.340 0.000 0.000 0.302 91 Q C -0.086 175.921 176.000 0.011 0.000 1.149 91 Q CA 0.061 55.862 55.803 -0.004 0.000 1.014 91 Q CB 0.310 29.001 28.738 -0.079 0.000 1.072 91 Q HN 0.701 nan 8.270 nan 0.000 0.395 92 L N 4.955 126.208 121.223 0.050 0.000 2.500 92 L HA 0.138 4.478 4.340 0.000 0.000 0.272 92 L C 0.657 177.538 176.870 0.018 0.000 1.149 92 L CA 0.763 55.605 54.840 0.003 0.000 0.897 92 L CB -0.020 42.065 42.059 0.044 0.000 1.178 92 L HN 1.012 nan 8.230 nan 0.000 0.473 93 G N 6.123 114.913 108.800 -0.016 0.000 2.290 93 G HA2 -0.286 3.674 3.960 0.000 0.000 0.270 93 G HA3 -0.286 3.674 3.960 0.000 0.000 0.270 93 G C 0.696 175.667 174.900 0.117 0.000 0.891 93 G CA 0.450 45.556 45.100 0.009 0.000 1.321 93 G HN 0.742 nan 8.290 nan 0.000 0.425 94 I N 1.579 122.195 120.570 0.077 0.000 2.631 94 I HA -0.130 4.040 4.170 0.000 0.000 0.108 94 I C -0.345 175.846 176.117 0.124 0.000 1.357 94 I CA 0.552 61.895 61.300 0.073 0.000 0.925 94 I CB -1.036 36.984 38.000 0.032 0.000 1.515 94 I HN 0.369 nan 8.210 nan 0.000 0.871 95 P HA -0.040 nan 4.420 nan 0.000 0.275 95 P C -0.772 176.626 177.300 0.163 0.000 1.228 95 P CA 0.228 63.402 63.100 0.123 0.000 0.786 95 P CB 0.371 32.116 31.700 0.075 0.000 0.927 96 H N 3.652 122.777 119.070 0.091 0.000 2.803 96 H HA 0.078 4.634 4.556 0.000 0.000 0.330 96 H C -1.382 173.897 175.328 -0.081 0.000 1.057 96 H CA -1.017 55.001 56.048 -0.050 0.000 1.458 96 H CB 0.470 30.166 29.762 -0.110 0.000 1.470 96 H HN 0.246 nan 8.280 nan 0.000 0.560 97 P HA -0.273 nan 4.420 nan 0.000 0.216 97 P C 0.800 178.058 177.300 -0.070 0.000 1.167 97 P CA 3.094 66.048 63.100 -0.243 0.000 0.933 97 P CB 0.085 31.561 31.700 -0.372 0.000 0.793 98 A N -3.569 119.254 122.820 0.005 0.000 4.030 98 A HA -0.235 4.085 4.320 0.000 0.000 0.261 98 A C 1.928 179.511 177.584 -0.001 0.000 0.920 98 A CA 1.899 53.979 52.037 0.073 0.000 1.304 98 A CB -2.694 16.353 19.000 0.078 0.000 1.035 98 A HN 0.433 nan 8.150 nan 0.000 0.829 99 G N -0.879 107.900 108.800 -0.035 0.000 2.411 99 G HA2 0.181 4.141 3.960 0.000 0.000 0.213 99 G HA3 0.181 4.141 3.960 0.000 0.000 0.213 99 G C 1.428 176.299 174.900 -0.047 0.000 1.166 99 G CA 0.922 46.000 45.100 -0.037 0.000 0.802 99 G HN 0.665 nan 8.290 nan 0.000 0.533 100 L N 0.361 121.545 121.223 -0.066 0.000 2.034 100 L HA -0.271 4.069 4.340 0.000 0.000 0.217 100 L C 3.032 179.882 176.870 -0.033 0.000 1.077 100 L CA 1.999 56.811 54.840 -0.047 0.000 0.769 100 L CB -0.340 41.671 42.059 -0.080 0.000 0.890 100 L HN 0.262 nan 8.230 nan 0.000 0.435 101 K N -0.098 120.281 120.400 -0.036 0.000 2.059 101 K HA -0.260 4.060 4.320 0.000 0.000 0.212 101 K C 1.998 178.571 176.600 -0.044 0.000 1.050 101 K CA 1.858 58.121 56.287 -0.041 0.000 0.927 101 K CB -0.204 32.249 32.500 -0.077 0.000 0.714 101 K HN 0.382 nan 8.250 nan 0.000 0.447 102 K N 0.915 121.286 120.400 -0.050 0.000 2.305 102 K HA 0.033 4.353 4.320 0.000 0.000 0.199 102 K C 0.330 176.878 176.600 -0.086 0.000 1.047 102 K CA 0.286 56.538 56.287 -0.058 0.000 0.976 102 K CB 0.192 32.667 32.500 -0.041 0.000 0.765 102 K HN 0.096 nan 8.250 nan 0.000 0.474 103 K N 1.603 121.944 120.400 -0.099 0.000 2.380 103 K HA -0.044 4.276 4.320 0.000 0.000 0.267 103 K C 0.944 177.424 176.600 -0.200 0.000 0.990 103 K CA 0.141 56.347 56.287 -0.136 0.000 0.946 103 K CB 0.594 33.014 32.500 -0.134 0.000 0.937 103 K HN -0.050 nan 8.250 nan 0.000 0.491 104 K N 0.824 121.093 120.400 -0.218 0.000 2.209 104 K HA -0.126 4.194 4.320 0.000 0.000 0.204 104 K C -0.328 175.917 176.600 -0.591 0.000 1.048 104 K CA 1.234 57.354 56.287 -0.279 0.000 0.940 104 K CB 0.170 32.557 32.500 -0.188 0.000 0.729 104 K HN 0.633 nan 8.250 nan 0.000 0.451 105 S N -0.816 114.576 115.700 -0.512 0.000 2.590 105 S HA 0.344 4.814 4.470 0.000 0.000 0.286 105 S C -0.926 173.585 174.600 -0.148 0.000 1.147 105 S CA -1.238 56.628 58.200 -0.557 0.000 0.963 105 S CB 1.574 64.469 63.200 -0.507 0.000 1.124 105 S HN -0.107 nan 8.310 nan 0.000 0.458 106 V N 2.410 122.321 119.914 -0.005 0.000 2.667 106 V HA 0.838 4.958 4.120 0.000 0.000 0.308 106 V C -0.039 176.166 176.094 0.186 0.000 1.048 106 V CA -0.363 62.012 62.300 0.125 0.000 0.928 106 V CB 2.104 34.032 31.823 0.174 0.000 1.004 106 V HN 1.050 nan 8.190 nan 0.000 0.444 107 T N 2.598 117.253 114.554 0.167 0.000 2.912 107 T HA 0.574 4.924 4.350 0.000 0.000 0.299 107 T C -0.659 174.012 174.700 -0.048 0.000 1.052 107 T CA -0.509 61.628 62.100 0.062 0.000 0.996 107 T CB 1.820 70.703 68.868 0.025 0.000 1.070 107 T HN 0.696 nan 8.240 nan 0.000 0.465 108 V N 1.803 121.617 119.914 -0.166 0.000 2.483 108 V HA 0.791 4.911 4.120 0.000 0.000 0.295 108 V C -0.643 175.325 176.094 -0.210 0.000 1.035 108 V CA -0.887 61.197 62.300 -0.360 0.000 0.896 108 V CB 0.863 32.328 31.823 -0.597 0.000 0.986 108 V HN 0.752 nan 8.190 nan 0.000 0.447 109 L N 2.582 123.701 121.223 -0.173 0.000 2.333 109 L HA 0.592 4.932 4.340 0.000 0.000 0.269 109 L C -0.500 176.313 176.870 -0.095 0.000 1.010 109 L CA -0.593 54.180 54.840 -0.112 0.000 0.818 109 L CB 2.078 44.084 42.059 -0.089 0.000 1.306 109 L HN 0.705 nan 8.230 nan 0.000 0.430 110 D N 0.610 120.959 120.400 -0.085 0.000 2.639 110 D HA 0.168 4.808 4.640 0.000 0.000 0.233 110 D C 0.856 177.090 176.300 -0.111 0.000 1.161 110 D CA -0.193 53.760 54.000 -0.078 0.000 1.003 110 D CB 0.726 41.486 40.800 -0.066 0.000 1.034 110 D HN 0.222 nan 8.370 nan 0.000 0.514 111 V N 2.406 122.241 119.914 -0.132 0.000 2.982 111 V HA -0.138 3.982 4.120 0.000 0.000 0.265 111 V C 2.533 178.357 176.094 -0.450 0.000 1.122 111 V CA 1.686 63.855 62.300 -0.218 0.000 1.143 111 V CB -0.731 30.994 31.823 -0.164 0.000 0.726 111 V HN 0.684 nan 8.190 nan 0.000 0.507 112 G N 0.672 109.235 108.800 -0.396 0.000 2.597 112 G HA2 -0.343 3.617 3.960 0.000 0.000 0.222 112 G HA3 -0.343 3.617 3.960 0.000 0.000 0.222 112 G C 1.084 175.682 174.900 -0.502 0.000 1.135 112 G CA 1.336 46.122 45.100 -0.523 0.000 0.759 112 G HN 0.564 nan 8.290 nan 0.000 0.595 113 D N 0.835 121.117 120.400 -0.197 0.000 2.351 113 D HA 0.070 4.710 4.640 0.000 0.000 0.216 113 D C 2.586 178.852 176.300 -0.056 0.000 0.968 113 D CA 0.869 54.904 54.000 0.060 0.000 0.899 113 D CB -0.382 40.477 40.800 0.098 0.000 0.907 113 D HN 0.383 nan 8.370 nan 0.000 0.514 114 A N 0.558 123.141 122.820 -0.396 0.000 1.902 114 A HA -0.234 4.086 4.320 0.000 0.000 0.217 114 A C 1.714 179.049 177.584 -0.415 0.000 1.181 114 A CA 0.947 52.719 52.037 -0.443 0.000 0.623 114 A CB -1.004 17.535 19.000 -0.769 0.000 0.818 114 A HN 0.159 nan 8.150 nan 0.000 0.443 115 Y N -0.631 119.347 120.300 -0.538 0.000 2.219 115 Y HA -0.244 4.306 4.550 0.000 0.000 0.283 115 Y C 1.757 177.482 175.900 -0.290 0.000 1.191 115 Y CA 0.682 58.485 58.100 -0.494 0.000 1.199 115 Y CB -1.450 36.696 38.460 -0.523 0.000 0.972 115 Y HN 0.361 nan 8.280 nan 0.000 0.527 116 F N 0.021 120.039 119.950 0.113 0.000 2.788 116 F HA -0.077 4.450 4.527 0.000 0.000 0.300 116 F C 2.100 177.952 175.800 0.087 0.000 1.229 116 F CA 0.706 58.772 58.000 0.110 0.000 1.446 116 F CB -0.770 38.275 39.000 0.075 0.000 1.118 116 F HN 0.098 nan 8.300 nan 0.000 0.579 117 S N -1.776 114.049 115.700 0.209 0.000 2.527 117 S HA 0.096 4.566 4.470 0.000 0.000 0.225 117 S C 0.654 175.358 174.600 0.174 0.000 1.046 117 S CA -0.109 58.200 58.200 0.182 0.000 0.929 117 S CB -0.695 62.610 63.200 0.176 0.000 0.851 117 S HN -0.117 nan 8.310 nan 0.000 0.565 118 V N 6.024 126.053 119.914 0.192 0.000 2.557 118 V HA 0.216 4.336 4.120 0.000 0.000 0.301 118 V C -2.015 174.166 176.094 0.145 0.000 1.026 118 V CA -1.189 61.218 62.300 0.178 0.000 1.137 118 V CB -0.240 31.713 31.823 0.218 0.000 0.917 118 V HN 0.471 nan 8.190 nan 0.000 0.484 119 P HA 0.174 nan 4.420 nan 0.000 0.276 119 P C -0.631 176.728 177.300 0.098 0.000 1.230 119 P CA -0.460 62.705 63.100 0.108 0.000 0.776 119 P CB 1.432 33.185 31.700 0.087 0.000 0.888 120 L N 3.417 124.700 121.223 0.100 0.000 2.350 120 L HA 0.306 4.646 4.340 0.000 0.000 0.275 120 L C 0.456 177.371 176.870 0.075 0.000 1.099 120 L CA -0.278 54.611 54.840 0.081 0.000 0.808 120 L CB 0.137 42.245 42.059 0.082 0.000 1.149 120 L HN 0.326 nan 8.230 nan 0.000 0.442 121 D N 2.767 123.201 120.400 0.058 0.000 2.581 121 D HA -0.147 4.493 4.640 0.000 0.000 0.238 121 D C 0.973 177.332 176.300 0.098 0.000 1.145 121 D CA 0.416 54.456 54.000 0.068 0.000 0.866 121 D CB 0.981 41.810 40.800 0.048 0.000 1.151 121 D HN 0.764 nan 8.370 nan 0.000 0.500 122 E N 3.252 123.494 120.200 0.071 0.000 2.049 122 E HA -0.242 4.108 4.350 0.000 0.000 0.198 122 E C 0.526 177.153 176.600 0.046 0.000 1.007 122 E CA 1.687 58.118 56.400 0.051 0.000 0.809 122 E CB -0.141 29.579 29.700 0.033 0.000 0.749 122 E HN 0.540 nan 8.360 nan 0.000 0.450 123 D N -0.978 119.460 120.400 0.062 0.000 2.488 123 D HA -0.074 4.566 4.640 0.000 0.000 0.260 123 D C 0.160 176.522 176.300 0.103 0.000 1.273 123 D CA 0.358 54.387 54.000 0.048 0.000 0.912 123 D CB -0.160 40.682 40.800 0.071 0.000 0.982 123 D HN 0.251 nan 8.370 nan 0.000 0.492 124 F N -0.422 119.456 119.950 -0.121 0.000 2.938 124 F HA 0.147 4.674 4.527 0.000 0.000 0.370 124 F C 1.790 177.456 175.800 -0.223 0.000 0.981 124 F CA -0.250 57.675 58.000 -0.124 0.000 1.108 124 F CB 0.370 39.370 39.000 -0.000 0.000 1.086 124 F HN -0.286 nan 8.300 nan 0.000 0.569 125 R N 1.259 121.726 120.500 -0.055 0.000 2.096 125 R HA -0.180 4.160 4.340 0.000 0.000 0.240 125 R C 1.899 178.055 176.300 -0.239 0.000 1.139 125 R CA 1.958 58.004 56.100 -0.090 0.000 0.952 125 R CB -0.454 29.835 30.300 -0.017 0.000 0.854 125 R HN 0.144 nan 8.270 nan 0.000 0.436 126 K N 0.386 120.572 120.400 -0.357 0.000 2.144 126 K HA -0.213 4.107 4.320 0.000 0.000 0.209 126 K C 1.709 178.022 176.600 -0.479 0.000 1.047 126 K CA 1.659 57.719 56.287 -0.379 0.000 0.927 126 K CB -0.784 31.439 32.500 -0.462 0.000 0.716 126 K HN 0.364 nan 8.250 nan 0.000 0.454 127 Y N 1.935 121.861 120.300 -0.623 0.000 2.584 127 Y HA -0.033 4.517 4.550 0.000 0.000 0.317 127 Y C 1.866 177.485 175.900 -0.467 0.000 1.208 127 Y CA 0.929 58.559 58.100 -0.784 0.000 1.299 127 Y CB -0.865 36.889 38.460 -1.177 0.000 1.047 127 Y HN 0.297 nan 8.280 nan 0.000 0.506 128 T N -3.913 110.569 114.554 -0.120 0.000 3.084 128 T HA 0.544 4.894 4.350 0.000 0.000 0.270 128 T C 0.819 175.695 174.700 0.295 0.000 1.008 128 T CA -0.024 62.150 62.100 0.123 0.000 0.900 128 T CB -0.360 68.586 68.868 0.130 0.000 1.084 128 T HN 0.162 nan 8.240 nan 0.000 0.538 129 A N 2.037 124.950 122.820 0.155 0.000 2.587 129 A HA 0.486 4.806 4.320 0.000 0.000 0.235 129 A C -0.037 177.690 177.584 0.239 0.000 1.044 129 A CA -0.080 52.036 52.037 0.132 0.000 0.754 129 A CB -0.700 18.361 19.000 0.102 0.000 0.968 129 A HN 0.873 nan 8.150 nan 0.000 0.509 130 F N -0.347 119.695 119.950 0.153 0.000 2.613 130 F HA 0.815 5.342 4.527 0.000 0.000 0.314 130 F C -0.439 175.414 175.800 0.088 0.000 1.075 130 F CA -0.933 57.120 58.000 0.089 0.000 0.945 130 F CB 1.423 40.453 39.000 0.050 0.000 1.310 130 F HN 0.305 nan 8.300 nan 0.000 0.467 131 T N 3.737 118.486 114.554 0.325 0.000 2.881 131 T HA 0.513 4.863 4.350 0.000 0.000 0.291 131 T C -0.417 174.394 174.700 0.186 0.000 0.990 131 T CA -0.391 61.826 62.100 0.195 0.000 0.976 131 T CB 1.088 70.004 68.868 0.079 0.000 0.970 131 T HN 0.597 nan 8.240 nan 0.000 0.438 132 I N 6.749 127.442 120.570 0.206 0.000 2.379 132 I HA 0.222 4.392 4.170 0.000 0.000 0.290 132 I C -1.543 174.607 176.117 0.054 0.000 1.063 132 I CA -2.008 59.363 61.300 0.118 0.000 1.351 132 I CB 0.833 38.913 38.000 0.134 0.000 1.410 132 I HN 0.329 nan 8.210 nan 0.000 0.505 133 P HA 0.050 nan 4.420 nan 0.000 0.271 133 P C -0.733 176.566 177.300 -0.002 0.000 1.244 133 P CA -0.252 62.849 63.100 0.001 0.000 0.793 133 P CB 0.934 32.626 31.700 -0.013 0.000 0.984 134 S N 0.089 115.787 115.700 -0.003 0.000 2.538 134 S HA 0.548 5.018 4.470 0.000 0.000 0.288 134 S C 0.329 174.924 174.600 -0.008 0.000 1.108 134 S CA -1.023 57.173 58.200 -0.006 0.000 0.971 134 S CB 0.607 63.804 63.200 -0.004 0.000 1.041 134 S HN 0.366 nan 8.310 nan 0.000 0.483 135 I N 1.484 122.048 120.570 -0.011 0.000 2.710 135 I HA 0.232 4.402 4.170 0.000 0.000 0.286 135 I C 1.204 177.318 176.117 -0.006 0.000 1.181 135 I CA 0.006 61.300 61.300 -0.009 0.000 1.430 135 I CB -0.495 37.498 38.000 -0.012 0.000 1.367 135 I HN 1.011 nan 8.210 nan 0.000 0.577 136 N N 3.821 122.519 118.700 -0.004 0.000 2.857 136 N HA -0.309 4.431 4.740 0.000 0.000 0.242 136 N C 0.009 175.518 175.510 -0.002 0.000 0.983 136 N CA 1.684 54.733 53.050 -0.002 0.000 0.934 136 N CB -0.882 37.603 38.487 -0.002 0.000 1.115 136 N HN 0.949 nan 8.380 nan 0.000 0.593 137 N N -0.886 117.813 118.700 -0.002 0.000 2.783 137 N HA -0.175 4.565 4.740 0.000 0.000 0.247 137 N C -0.543 174.965 175.510 -0.004 0.000 1.089 137 N CA 1.172 54.221 53.050 -0.002 0.000 0.690 137 N CB -1.522 36.965 38.487 -0.000 0.000 0.991 137 N HN 0.728 nan 8.380 nan 0.000 0.552 138 E N -0.558 119.639 120.200 -0.005 0.000 2.489 138 E HA 0.069 4.419 4.350 0.000 0.000 0.193 138 E C -0.150 176.445 176.600 -0.008 0.000 1.057 138 E CA 0.603 57.000 56.400 -0.006 0.000 0.866 138 E CB 0.406 30.102 29.700 -0.006 0.000 0.916 138 E HN 0.281 nan 8.360 nan 0.000 0.500 139 T N 0.817 115.366 114.554 -0.008 0.000 2.932 139 T HA 0.282 4.632 4.350 0.000 0.000 0.318 139 T C -2.732 171.962 174.700 -0.010 0.000 1.265 139 T CA -1.358 60.736 62.100 -0.010 0.000 1.036 139 T CB 2.077 70.939 68.868 -0.009 0.000 1.209 139 T HN -0.219 nan 8.240 nan 0.000 0.484 140 P HA 0.353 nan 4.420 nan 0.000 0.271 140 P C 0.348 177.640 177.300 -0.014 0.000 1.218 140 P CA -0.098 62.992 63.100 -0.017 0.000 0.780 140 P CB 0.396 32.080 31.700 -0.026 0.000 0.901 141 G N 2.378 111.173 108.800 -0.009 0.000 2.636 141 G HA2 0.276 4.236 3.960 0.000 0.000 0.246 141 G HA3 0.276 4.236 3.960 0.000 0.000 0.246 141 G C -0.383 174.515 174.900 -0.003 0.000 1.216 141 G CA -0.378 44.724 45.100 0.005 0.000 0.854 141 G HN 0.373 nan 8.290 nan 0.000 0.572 142 I N 0.713 121.303 120.570 0.034 0.000 2.342 142 I HA 0.343 4.513 4.170 0.000 0.000 0.291 142 I C 0.638 176.771 176.117 0.027 0.000 1.010 142 I CA -0.335 60.975 61.300 0.017 0.000 1.308 142 I CB 0.967 39.063 38.000 0.159 0.000 1.400 142 I HN 0.410 nan 8.210 nan 0.000 0.488 143 R N 5.672 126.083 120.500 -0.148 0.000 2.589 143 R HA 0.683 5.023 4.340 0.000 0.000 0.293 143 R C -1.354 174.723 176.300 -0.372 0.000 0.963 143 R CA -0.699 55.307 56.100 -0.157 0.000 0.905 143 R CB 2.058 32.281 30.300 -0.129 0.000 1.144 143 R HN 0.391 nan 8.270 nan 0.000 0.459 144 Y N -0.011 119.960 120.300 -0.550 0.000 2.669 144 Y HA 0.364 4.914 4.550 0.000 0.000 0.335 144 Y C -0.355 175.263 175.900 -0.469 0.000 1.116 144 Y CA -0.838 56.920 58.100 -0.571 0.000 1.081 144 Y CB 2.307 40.269 38.460 -0.831 0.000 1.297 144 Y HN 0.403 nan 8.280 nan 0.000 0.484 145 Q N 0.522 120.283 119.800 -0.064 0.000 2.268 145 Q HA 0.362 4.702 4.340 0.000 0.000 0.266 145 Q C -1.906 174.178 176.000 0.140 0.000 1.006 145 Q CA -0.747 55.082 55.803 0.043 0.000 0.824 145 Q CB 1.539 30.274 28.738 -0.005 0.000 1.306 145 Q HN 0.663 nan 8.270 nan 0.000 0.424 146 Y N 1.873 122.250 120.300 0.128 0.000 2.550 146 Y HA 0.048 4.598 4.550 0.000 0.000 0.343 146 Y C 1.057 177.019 175.900 0.103 0.000 1.245 146 Y CA 0.766 58.969 58.100 0.171 0.000 1.462 146 Y CB 0.638 39.225 38.460 0.211 0.000 1.340 146 Y HN 0.636 nan 8.280 nan 0.000 0.604 147 N N 0.707 119.521 118.700 0.191 0.000 2.194 147 N HA 0.199 4.939 4.740 0.000 0.000 0.231 147 N C -1.476 174.137 175.510 0.172 0.000 1.247 147 N CA 0.304 53.438 53.050 0.139 0.000 0.884 147 N CB 0.997 39.533 38.487 0.083 0.000 1.146 147 N HN 0.315 nan 8.380 nan 0.000 0.516 148 V N -2.411 117.658 119.914 0.258 0.000 3.242 148 V HA 0.455 4.575 4.120 0.000 0.000 0.298 148 V C 0.063 176.309 176.094 0.254 0.000 1.352 148 V CA -1.226 61.224 62.300 0.249 0.000 1.052 148 V CB 1.839 33.852 31.823 0.316 0.000 1.101 148 V HN -0.142 nan 8.190 nan 0.000 0.446 149 L N 2.439 123.744 121.223 0.137 0.000 2.667 149 L HA 0.179 4.519 4.340 0.000 0.000 0.278 149 L C -2.219 174.668 176.870 0.028 0.000 1.217 149 L CA -0.304 54.568 54.840 0.054 0.000 0.935 149 L CB 0.104 42.141 42.059 -0.037 0.000 1.193 149 L HN 0.504 nan 8.230 nan 0.000 0.493 150 P HA 0.156 nan 4.420 nan 0.000 0.281 150 P C 0.003 177.316 177.300 0.021 0.000 1.264 150 P CA -0.700 62.370 63.100 -0.050 0.000 0.824 150 P CB 0.812 32.207 31.700 -0.508 0.000 1.092 151 Q N 1.176 121.034 119.800 0.098 0.000 1.985 151 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 151 Q C 1.904 178.060 176.000 0.261 0.000 0.996 151 Q CA 2.465 58.371 55.803 0.171 0.000 0.851 151 Q CB -1.427 27.445 28.738 0.223 0.000 0.921 151 Q HN 0.702 nan 8.270 nan 0.000 0.418 152 G N -1.176 107.845 108.800 0.369 0.000 3.262 152 G HA2 0.024 3.984 3.960 0.000 0.000 0.228 152 G HA3 0.024 3.984 3.960 0.000 0.000 0.228 152 G C -0.417 174.762 174.900 0.465 0.000 1.197 152 G CA -0.522 44.837 45.100 0.431 0.000 0.819 152 G HN 0.159 nan 8.290 nan 0.000 0.531 153 W N 1.391 122.715 121.300 0.041 0.000 2.218 153 W HA 0.356 5.016 4.660 0.000 0.000 0.326 153 W C 1.459 177.893 176.519 -0.142 0.000 1.276 153 W CA -1.419 55.812 57.345 -0.191 0.000 1.210 153 W CB 1.166 30.390 29.460 -0.393 0.000 1.143 153 W HN 0.013 nan 8.180 nan 0.000 0.563 154 K N 2.957 123.085 120.400 -0.454 0.000 2.097 154 K HA -0.116 4.204 4.320 0.000 0.000 0.206 154 K C 1.872 177.861 176.600 -1.018 0.000 1.049 154 K CA 1.839 57.800 56.287 -0.543 0.000 0.933 154 K CB -0.572 31.727 32.500 -0.334 0.000 0.717 154 K HN 0.763 nan 8.250 nan 0.000 0.442 155 G N 0.526 107.909 108.800 -2.362 0.000 2.418 155 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 155 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 155 G C 1.435 175.479 174.900 -1.426 0.000 1.158 155 G CA 0.987 44.460 45.100 -2.711 0.000 0.771 155 G HN 0.343 nan 8.290 nan 0.000 0.545 156 S N 1.774 117.048 115.700 -0.710 0.000 2.434 156 S HA -0.175 4.295 4.470 0.000 0.000 0.240 156 S C 0.583 174.746 174.600 -0.729 0.000 1.052 156 S CA 2.072 59.944 58.200 -0.547 0.000 1.198 156 S CB -1.196 61.562 63.200 -0.738 0.000 1.124 156 S HN 0.466 nan 8.310 nan 0.000 0.426 157 P HA -0.152 nan 4.420 nan 0.000 0.215 157 P C 1.363 178.534 177.300 -0.215 0.000 1.157 157 P CA 1.955 64.855 63.100 -0.335 0.000 0.874 157 P CB -0.185 31.395 31.700 -0.200 0.000 0.790 158 A N 0.145 122.712 122.820 -0.422 0.000 1.877 158 A HA -0.162 4.158 4.320 0.000 0.000 0.216 158 A C 2.516 179.895 177.584 -0.342 0.000 1.186 158 A CA 1.657 53.453 52.037 -0.402 0.000 0.620 158 A CB -1.638 16.965 19.000 -0.661 0.000 0.822 158 A HN 0.125 nan 8.150 nan 0.000 0.443 159 I N -1.943 118.359 120.570 -0.447 0.000 2.118 159 I HA -0.267 3.903 4.170 0.000 0.000 0.241 159 I C 2.218 178.302 176.117 -0.056 0.000 1.070 159 I CA 1.815 62.972 61.300 -0.237 0.000 1.327 159 I CB -0.270 37.607 38.000 -0.204 0.000 1.034 159 I HN 0.454 nan 8.210 nan 0.000 0.405 160 F N 1.344 121.200 119.950 -0.156 0.000 2.816 160 F HA -0.107 4.420 4.527 0.000 0.000 0.302 160 F C 2.201 177.994 175.800 -0.012 0.000 1.178 160 F CA 0.379 58.363 58.000 -0.026 0.000 1.421 160 F CB -0.217 38.842 39.000 0.099 0.000 1.114 160 F HN 0.045 nan 8.300 nan 0.000 0.573 161 Q N 0.414 120.197 119.800 -0.029 0.000 2.096 161 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 161 Q C 2.266 178.174 176.000 -0.153 0.000 0.993 161 Q CA 2.690 58.455 55.803 -0.063 0.000 0.862 161 Q CB -0.555 28.139 28.738 -0.074 0.000 0.915 161 Q HN 0.379 nan 8.270 nan 0.000 0.416 162 S N -0.425 115.164 115.700 -0.185 0.000 2.355 162 S HA -0.122 4.348 4.470 0.000 0.000 0.222 162 S C 2.049 176.480 174.600 -0.282 0.000 1.031 162 S CA 1.072 59.163 58.200 -0.183 0.000 0.993 162 S CB -0.434 62.686 63.200 -0.133 0.000 0.859 162 S HN 0.433 nan 8.310 nan 0.000 0.453 163 S N 1.656 117.058 115.700 -0.497 0.000 2.365 163 S HA -0.190 4.280 4.470 0.000 0.000 0.225 163 S C 1.912 176.172 174.600 -0.566 0.000 1.039 163 S CA 1.737 59.556 58.200 -0.635 0.000 1.033 163 S CB -0.412 62.111 63.200 -1.129 0.000 0.887 163 S HN 0.381 nan 8.310 nan 0.000 0.447 164 M N 2.200 121.389 119.600 -0.684 0.000 2.067 164 M HA -0.138 4.342 4.480 0.000 0.000 0.260 164 M C 2.326 178.583 176.300 -0.072 0.000 1.069 164 M CA 2.200 57.400 55.300 -0.167 0.000 1.117 164 M CB -1.297 31.345 32.600 0.071 0.000 1.334 164 M HN 0.497 nan 8.290 nan 0.000 0.407 165 T N -1.328 113.174 114.554 -0.087 0.000 2.699 165 T HA -0.193 4.157 4.350 0.000 0.000 0.268 165 T C 1.847 176.537 174.700 -0.017 0.000 1.036 165 T CA 1.507 63.589 62.100 -0.031 0.000 1.147 165 T CB -0.649 68.199 68.868 -0.034 0.000 0.862 165 T HN 0.287 nan 8.240 nan 0.000 0.446 166 K N 1.496 121.866 120.400 -0.050 0.000 2.057 166 K HA 0.108 4.428 4.320 0.000 0.000 0.207 166 K C 2.368 178.978 176.600 0.015 0.000 1.049 166 K CA 1.103 57.376 56.287 -0.023 0.000 0.931 166 K CB -0.850 31.621 32.500 -0.049 0.000 0.714 166 K HN 0.488 nan 8.250 nan 0.000 0.440 167 I N 0.963 121.539 120.570 0.010 0.000 2.208 167 I HA -0.271 3.899 4.170 0.000 0.000 0.245 167 I C 2.281 178.478 176.117 0.133 0.000 1.097 167 I CA 1.224 62.564 61.300 0.066 0.000 1.363 167 I CB -0.268 37.775 38.000 0.072 0.000 1.051 167 I HN 0.029 nan 8.210 nan 0.000 0.413 168 L N -0.093 121.194 121.223 0.106 0.000 2.162 168 L HA -0.097 4.243 4.340 0.000 0.000 0.205 168 L C 2.491 179.468 176.870 0.178 0.000 1.086 168 L CA 0.676 55.599 54.840 0.139 0.000 0.778 168 L CB -0.656 41.459 42.059 0.094 0.000 0.928 168 L HN 0.273 nan 8.230 nan 0.000 0.446 169 E N 0.900 121.171 120.200 0.119 0.000 2.196 169 E HA -0.310 4.040 4.350 0.000 0.000 0.222 169 E C -0.632 176.041 176.600 0.121 0.000 1.072 169 E CA 2.482 58.941 56.400 0.098 0.000 0.902 169 E CB -0.803 28.933 29.700 0.061 0.000 0.780 169 E HN 0.292 nan 8.360 nan 0.000 0.467 170 P HA -0.162 nan 4.420 nan 0.000 0.210 170 P C 1.252 178.679 177.300 0.212 0.000 1.189 170 P CA 1.625 64.839 63.100 0.191 0.000 0.920 170 P CB -0.328 31.529 31.700 0.262 0.000 0.782 171 F N 0.717 120.740 119.950 0.123 0.000 2.202 171 F HA -0.212 4.315 4.527 0.000 0.000 0.301 171 F C 1.743 177.505 175.800 -0.062 0.000 1.082 171 F CA 1.658 59.599 58.000 -0.097 0.000 1.313 171 F CB -0.361 38.303 39.000 -0.560 0.000 1.024 171 F HN -0.202 nan 8.300 nan 0.000 0.495 172 K N 0.219 120.715 120.400 0.160 0.000 2.031 172 K HA -0.111 4.209 4.320 0.000 0.000 0.205 172 K C 1.927 178.501 176.600 -0.042 0.000 1.049 172 K CA 1.538 57.863 56.287 0.064 0.000 0.939 172 K CB -0.207 32.360 32.500 0.112 0.000 0.717 172 K HN 0.230 nan 8.250 nan 0.000 0.438 173 K N 1.058 121.452 120.400 -0.009 0.000 2.365 173 K HA -0.134 4.186 4.320 0.000 0.000 0.199 173 K C 2.118 178.680 176.600 -0.063 0.000 1.045 173 K CA 0.730 57.003 56.287 -0.024 0.000 0.962 173 K CB 0.107 32.611 32.500 0.006 0.000 0.759 173 K HN 0.205 nan 8.250 nan 0.000 0.469 174 Q N 0.935 120.671 119.800 -0.108 0.000 2.245 174 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 174 Q C -0.167 175.683 176.000 -0.251 0.000 0.955 174 Q CA 0.773 56.482 55.803 -0.157 0.000 0.870 174 Q CB 0.477 29.117 28.738 -0.164 0.000 0.945 174 Q HN 0.222 nan 8.270 nan 0.000 0.461 175 N N 0.625 119.125 118.700 -0.332 0.000 2.752 175 N HA 0.169 4.909 4.740 0.000 0.000 0.260 175 N C -2.525 172.872 175.510 -0.189 0.000 1.562 175 N CA -0.955 51.908 53.050 -0.311 0.000 0.788 175 N CB 1.668 39.846 38.487 -0.515 0.000 1.192 175 N HN 0.057 nan 8.380 nan 0.000 0.503 176 P HA -0.156 nan 4.420 nan 0.000 0.224 176 P C -0.490 176.777 177.300 -0.055 0.000 1.138 176 P CA 1.535 64.594 63.100 -0.069 0.000 0.780 176 P CB 0.005 31.672 31.700 -0.054 0.000 0.755 177 D N -1.336 119.023 120.400 -0.068 0.000 2.735 177 D HA 0.233 4.873 4.640 0.000 0.000 0.291 177 D C -0.479 175.788 176.300 -0.054 0.000 1.205 177 D CA -0.148 53.820 54.000 -0.052 0.000 0.777 177 D CB -0.477 40.295 40.800 -0.048 0.000 1.234 177 D HN 0.084 nan 8.370 nan 0.000 0.520 178 I N 0.744 121.295 120.570 -0.032 0.000 2.563 178 I HA 0.174 4.344 4.170 0.000 0.000 0.285 178 I C -0.509 175.632 176.117 0.040 0.000 1.123 178 I CA -1.062 60.236 61.300 -0.004 0.000 1.059 178 I CB 2.471 40.495 38.000 0.039 0.000 1.229 178 I HN -0.095 nan 8.210 nan 0.000 0.442 179 V N 7.376 127.306 119.914 0.028 0.000 2.555 179 V HA 0.304 4.424 4.120 0.000 0.000 0.286 179 V C 0.187 176.343 176.094 0.104 0.000 1.044 179 V CA 0.186 62.516 62.300 0.051 0.000 1.026 179 V CB 1.326 33.160 31.823 0.019 0.000 0.981 179 V HN 0.422 nan 8.190 nan 0.000 0.480 180 I N 5.686 126.332 120.570 0.127 0.000 2.439 180 I HA 0.332 4.502 4.170 0.000 0.000 0.283 180 I C -1.263 174.980 176.117 0.209 0.000 1.023 180 I CA -0.624 60.775 61.300 0.165 0.000 1.100 180 I CB 1.455 39.539 38.000 0.139 0.000 1.238 180 I HN 0.566 nan 8.210 nan 0.000 0.445 181 Y N 6.613 126.978 120.300 0.109 0.000 2.328 181 Y HA 0.390 4.940 4.550 0.000 0.000 0.337 181 Y C -0.309 175.723 175.900 0.220 0.000 0.966 181 Y CA -0.602 57.551 58.100 0.089 0.000 1.136 181 Y CB 1.353 39.800 38.460 -0.021 0.000 1.170 181 Y HN 0.527 nan 8.280 nan 0.000 0.470 182 Q N 5.648 125.250 119.800 -0.331 0.000 2.257 182 Q HA 0.312 4.652 4.340 0.000 0.000 0.255 182 Q C -2.136 173.577 176.000 -0.478 0.000 0.920 182 Q CA -0.803 54.884 55.803 -0.194 0.000 0.927 182 Q CB 1.158 29.866 28.738 -0.049 0.000 1.229 182 Q HN 0.790 nan 8.270 nan 0.000 0.433 183 Y N 6.596 126.782 120.300 -0.190 0.000 2.331 183 Y HA 0.240 4.790 4.550 0.000 0.000 0.326 183 Y C 0.027 176.035 175.900 0.179 0.000 1.020 183 Y CA -0.542 57.509 58.100 -0.081 0.000 1.136 183 Y CB 0.775 39.250 38.460 0.025 0.000 1.157 183 Y HN 0.920 nan 8.280 nan 0.000 0.444 184 M N 1.890 121.334 119.600 -0.260 0.000 7.319 184 M HA -0.393 4.087 4.480 0.000 0.000 0.297 184 M C 0.307 176.755 176.300 0.248 0.000 0.480 184 M CA 2.436 57.753 55.300 0.028 0.000 1.311 184 M CB -1.543 31.216 32.600 0.266 0.000 0.421 184 M HN 0.763 nan 8.290 nan 0.000 0.598 185 D N 0.510 121.108 120.400 0.331 0.000 2.369 185 D HA 0.216 4.856 4.640 0.000 0.000 0.211 185 D C -0.129 176.254 176.300 0.137 0.000 1.077 185 D CA 0.282 54.428 54.000 0.242 0.000 0.842 185 D CB 0.136 41.054 40.800 0.197 0.000 0.947 185 D HN 0.378 nan 8.370 nan 0.000 0.509 186 D N 0.366 120.917 120.400 0.253 0.000 2.332 186 D HA 0.393 5.033 4.640 0.000 0.000 0.252 186 D C -0.384 176.022 176.300 0.176 0.000 1.050 186 D CA -0.536 53.574 54.000 0.184 0.000 0.970 186 D CB 1.955 42.927 40.800 0.287 0.000 1.141 186 D HN -0.148 nan 8.370 nan 0.000 0.485 187 L N 1.649 122.901 121.223 0.048 0.000 2.415 187 L HA 0.252 4.592 4.340 0.000 0.000 0.268 187 L C -1.689 175.210 176.870 0.048 0.000 0.984 187 L CA -0.595 54.302 54.840 0.094 0.000 0.853 187 L CB 0.744 42.816 42.059 0.021 0.000 1.215 187 L HN 0.212 nan 8.230 nan 0.000 0.419 188 Y N 4.544 124.936 120.300 0.153 0.000 2.556 188 Y HA 0.377 4.927 4.550 0.000 0.000 0.352 188 Y C 0.175 176.165 175.900 0.149 0.000 1.006 188 Y CA -0.487 57.723 58.100 0.183 0.000 1.277 188 Y CB 0.775 39.399 38.460 0.272 0.000 1.136 188 Y HN 0.217 nan 8.280 nan 0.000 0.523 189 V N 3.997 124.023 119.914 0.186 0.000 2.334 189 V HA 0.564 4.684 4.120 0.000 0.000 0.267 189 V C 0.628 176.823 176.094 0.168 0.000 1.040 189 V CA -0.639 61.761 62.300 0.166 0.000 0.866 189 V CB 0.723 32.628 31.823 0.137 0.000 1.019 189 V HN 0.867 nan 8.190 nan 0.000 0.468 190 G N 3.433 112.296 108.800 0.104 0.000 2.420 190 G HA2 0.770 4.730 3.960 0.000 0.000 0.331 190 G HA3 0.770 4.730 3.960 0.000 0.000 0.331 190 G C -0.405 174.425 174.900 -0.116 0.000 1.168 190 G CA -0.086 45.012 45.100 -0.004 0.000 0.936 190 G HN 0.879 nan 8.290 nan 0.000 0.479 191 S N -0.542 114.981 115.700 -0.296 0.000 2.688 191 S HA 0.542 5.012 4.470 0.000 0.000 0.275 191 S C -0.806 173.602 174.600 -0.320 0.000 1.175 191 S CA -0.783 57.221 58.200 -0.327 0.000 0.818 191 S CB 2.222 65.132 63.200 -0.483 0.000 1.157 191 S HN 0.411 nan 8.310 nan 0.000 0.482 192 D N 0.157 120.420 120.400 -0.228 0.000 2.527 192 D HA 0.282 4.922 4.640 0.000 0.000 0.224 192 D C 0.205 176.431 176.300 -0.125 0.000 1.217 192 D CA 0.005 53.905 54.000 -0.167 0.000 0.819 192 D CB 0.477 41.210 40.800 -0.111 0.000 1.061 192 D HN 0.386 nan 8.370 nan 0.000 0.515 193 L N 1.404 122.544 121.223 -0.138 0.000 2.476 193 L HA 0.097 4.437 4.340 0.000 0.000 0.264 193 L C 1.131 177.994 176.870 -0.011 0.000 1.224 193 L CA 0.084 54.889 54.840 -0.059 0.000 0.821 193 L CB 0.410 42.447 42.059 -0.035 0.000 1.101 193 L HN -0.029 nan 8.230 nan 0.000 0.488 194 E N 0.440 120.655 120.200 0.024 0.000 2.404 194 E HA 0.004 4.354 4.350 0.000 0.000 0.261 194 E C 1.049 177.710 176.600 0.102 0.000 1.074 194 E CA -0.273 56.158 56.400 0.051 0.000 0.917 194 E CB 0.781 30.505 29.700 0.040 0.000 0.965 194 E HN 0.440 nan 8.360 nan 0.000 0.433 195 I N 3.094 123.736 120.570 0.121 0.000 2.143 195 I HA -0.346 3.824 4.170 0.000 0.000 0.245 195 I C 2.102 178.284 176.117 0.108 0.000 1.068 195 I CA 1.769 63.158 61.300 0.149 0.000 1.326 195 I CB -0.668 37.401 38.000 0.115 0.000 1.028 195 I HN 0.798 nan 8.210 nan 0.000 0.412 196 G N -0.428 108.415 108.800 0.071 0.000 2.414 196 G HA2 -0.292 3.668 3.960 0.000 0.000 0.215 196 G HA3 -0.292 3.668 3.960 0.000 0.000 0.215 196 G C 1.543 176.483 174.900 0.066 0.000 1.188 196 G CA 0.610 45.740 45.100 0.050 0.000 0.783 196 G HN 0.440 nan 8.290 nan 0.000 0.537 197 Q N -0.546 119.298 119.800 0.074 0.000 2.437 197 Q HA -0.094 4.246 4.340 0.000 0.000 0.210 197 Q C 1.939 178.017 176.000 0.128 0.000 0.972 197 Q CA 0.971 56.819 55.803 0.075 0.000 0.903 197 Q CB -0.207 28.560 28.738 0.048 0.000 0.967 197 Q HN 0.860 nan 8.270 nan 0.000 0.486 198 H N -0.199 118.884 119.070 0.022 0.000 2.294 198 H HA -0.009 4.547 4.556 0.000 0.000 0.306 198 H C 1.945 177.297 175.328 0.040 0.000 1.065 198 H CA 0.957 57.021 56.048 0.027 0.000 1.343 198 H CB 0.255 30.029 29.762 0.019 0.000 1.396 198 H HN 0.135 nan 8.280 nan 0.000 0.506 199 R N 0.119 120.641 120.500 0.037 0.000 2.133 199 R HA -0.166 4.174 4.340 0.000 0.000 0.247 199 R C 2.617 178.931 176.300 0.025 0.000 1.151 199 R CA 2.095 58.156 56.100 -0.065 0.000 0.971 199 R CB -0.638 29.621 30.300 -0.068 0.000 0.866 199 R HN 0.585 nan 8.270 nan 0.000 0.447 200 T N 0.093 114.687 114.554 0.067 0.000 2.622 200 T HA -0.162 4.188 4.350 0.000 0.000 0.266 200 T C 1.737 176.515 174.700 0.131 0.000 1.047 200 T CA 0.969 63.117 62.100 0.079 0.000 1.159 200 T CB -0.151 68.762 68.868 0.074 0.000 0.863 200 T HN 0.050 nan 8.240 nan 0.000 0.422 201 K N 1.367 121.876 120.400 0.182 0.000 2.089 201 K HA 0.003 4.323 4.320 0.000 0.000 0.210 201 K C 2.353 179.153 176.600 0.333 0.000 1.048 201 K CA 1.337 57.810 56.287 0.311 0.000 0.926 201 K CB -0.942 31.727 32.500 0.282 0.000 0.714 201 K HN 0.504 nan 8.250 nan 0.000 0.448 202 I N 1.459 122.138 120.570 0.181 0.000 2.163 202 I HA -0.256 3.914 4.170 0.000 0.000 0.243 202 I C 2.285 178.385 176.117 -0.029 0.000 1.085 202 I CA 1.248 62.569 61.300 0.036 0.000 1.347 202 I CB -0.215 37.766 38.000 -0.031 0.000 1.044 202 I HN 0.163 nan 8.210 nan 0.000 0.408 203 E N 0.775 120.985 120.200 0.016 0.000 2.110 203 E HA -0.231 4.119 4.350 0.000 0.000 0.193 203 E C 1.989 178.611 176.600 0.038 0.000 0.988 203 E CA 1.229 57.637 56.400 0.013 0.000 0.804 203 E CB -0.258 29.458 29.700 0.028 0.000 0.745 203 E HN 0.601 nan 8.360 nan 0.000 0.458 204 E N 0.793 121.064 120.200 0.117 0.000 2.072 204 E HA -0.102 4.248 4.350 0.000 0.000 0.191 204 E C 2.291 178.857 176.600 -0.056 0.000 0.985 204 E CA 0.428 56.957 56.400 0.215 0.000 0.801 204 E CB -0.157 29.834 29.700 0.486 0.000 0.750 204 E HN 0.158 nan 8.360 nan 0.000 0.452 205 L N 0.972 121.856 121.223 -0.564 0.000 2.141 205 L HA -0.155 4.185 4.340 0.000 0.000 0.209 205 L C 2.619 179.226 176.870 -0.438 0.000 1.094 205 L CA 1.026 55.119 54.840 -1.244 0.000 0.763 205 L CB -0.026 41.271 42.059 -1.269 0.000 0.908 205 L HN 0.028 nan 8.230 nan 0.000 0.437 206 R N -0.826 119.549 120.500 -0.209 0.000 2.090 206 R HA -0.145 4.195 4.340 0.000 0.000 0.228 206 R C 2.289 178.581 176.300 -0.014 0.000 1.110 206 R CA 1.267 57.312 56.100 -0.092 0.000 0.973 206 R CB -0.005 30.256 30.300 -0.065 0.000 0.869 206 R HN 0.500 nan 8.270 nan 0.000 0.440 207 Q N -0.840 118.987 119.800 0.045 0.000 2.016 207 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 207 Q C 1.946 178.004 176.000 0.096 0.000 0.978 207 Q CA 1.534 57.383 55.803 0.076 0.000 0.833 207 Q CB -0.240 28.562 28.738 0.107 0.000 0.895 207 Q HN 0.611 nan 8.270 nan 0.000 0.427 208 H N 0.575 119.620 119.070 -0.041 0.000 2.267 208 H HA -0.210 4.346 4.556 0.000 0.000 0.291 208 H C 2.238 177.547 175.328 -0.031 0.000 1.094 208 H CA 1.552 57.582 56.048 -0.030 0.000 1.227 208 H CB -0.177 29.547 29.762 -0.064 0.000 1.351 208 H HN 0.232 nan 8.280 nan 0.000 0.483 209 L N 0.429 121.701 121.223 0.082 0.000 2.201 209 L HA -0.146 4.194 4.340 0.000 0.000 0.212 209 L C 2.324 179.206 176.870 0.021 0.000 1.105 209 L CA 0.184 55.043 54.840 0.033 0.000 0.775 209 L CB -0.230 41.819 42.059 -0.018 0.000 0.913 209 L HN 0.164 nan 8.230 nan 0.000 0.440 210 L N -0.019 121.214 121.223 0.017 0.000 2.622 210 L HA 0.032 4.372 4.340 0.000 0.000 0.233 210 L C 1.334 178.211 176.870 0.012 0.000 1.156 210 L CA 0.842 55.688 54.840 0.009 0.000 0.866 210 L CB -0.520 41.543 42.059 0.007 0.000 0.980 210 L HN 0.082 nan 8.230 nan 0.000 0.448 236 P HA -0.176 nan 4.420 nan 0.000 0.216 236 P C 0.940 177.902 177.300 -0.563 0.000 1.150 236 P CA 1.583 64.170 63.100 -0.854 0.000 0.837 236 P CB 0.476 32.034 31.700 -0.238 0.000 0.786 237 D N 0.499 120.712 120.400 -0.311 0.000 2.393 237 D HA -0.182 4.458 4.640 0.000 0.000 0.220 237 D C 1.387 177.619 176.300 -0.113 0.000 0.974 237 D CA 1.174 55.080 54.000 -0.157 0.000 0.931 237 D CB -0.731 40.002 40.800 -0.111 0.000 0.889 237 D HN 0.310 nan 8.370 nan 0.000 0.512 238 K N -0.955 119.322 120.400 -0.204 0.000 2.354 238 K HA 0.099 4.419 4.320 0.000 0.000 0.194 238 K C 0.337 177.023 176.600 0.144 0.000 1.038 238 K CA -0.363 55.891 56.287 -0.054 0.000 1.052 238 K CB 0.143 32.596 32.500 -0.079 0.000 0.861 238 K HN 0.189 nan 8.250 nan 0.000 0.535 239 W N 2.291 123.634 121.300 0.073 0.000 2.293 239 W HA -0.033 4.627 4.660 0.000 0.000 0.342 239 W C 0.196 176.745 176.519 0.049 0.000 1.274 239 W CA -0.199 57.188 57.345 0.070 0.000 1.290 239 W CB 0.460 29.954 29.460 0.055 0.000 1.176 239 W HN -0.132 nan 8.180 nan 0.000 0.570 240 T N 1.566 116.296 114.554 0.293 0.000 2.916 240 T HA 0.355 4.705 4.350 0.000 0.000 0.305 240 T C -0.384 174.365 174.700 0.082 0.000 1.119 240 T CA -0.872 61.323 62.100 0.159 0.000 1.008 240 T CB 1.625 70.574 68.868 0.135 0.000 1.129 240 T HN 0.083 nan 8.240 nan 0.000 0.480 241 V N 2.199 122.148 119.914 0.058 0.000 3.036 241 V HA 0.344 4.464 4.120 0.000 0.000 0.308 241 V C 0.084 176.183 176.094 0.009 0.000 1.070 241 V CA -0.892 61.417 62.300 0.016 0.000 1.056 241 V CB 1.237 33.082 31.823 0.037 0.000 1.084 241 V HN 0.715 nan 8.190 nan 0.000 0.471 242 Q N 2.038 121.828 119.800 -0.016 0.000 2.377 242 Q HA 0.331 4.671 4.340 0.000 0.000 0.249 242 Q C -2.402 173.624 176.000 0.043 0.000 1.005 242 Q CA -1.626 54.178 55.803 0.002 0.000 0.912 242 Q CB 0.857 29.577 28.738 -0.030 0.000 1.223 242 Q HN 0.476 nan 8.270 nan 0.000 0.459 243 P HA 0.253 nan 4.420 nan 0.000 0.284 243 P C -0.115 177.219 177.300 0.058 0.000 1.343 243 P CA -0.224 62.911 63.100 0.059 0.000 0.826 243 P CB 0.451 32.179 31.700 0.046 0.000 0.956 244 I N 3.716 124.333 120.570 0.077 0.000 2.683 244 I HA 0.107 4.277 4.170 0.000 0.000 0.286 244 I C 0.682 176.821 176.117 0.038 0.000 1.175 244 I CA 0.128 61.476 61.300 0.080 0.000 1.429 244 I CB 0.329 38.405 38.000 0.127 0.000 1.371 244 I HN 0.139 nan 8.210 nan 0.000 0.569 245 V N 5.363 125.305 119.914 0.047 0.000 2.925 245 V HA 0.573 4.693 4.120 0.000 0.000 0.311 245 V C -0.490 175.636 176.094 0.054 0.000 1.104 245 V CA -1.025 61.297 62.300 0.037 0.000 0.954 245 V CB 1.827 33.669 31.823 0.033 0.000 1.022 245 V HN 0.532 nan 8.190 nan 0.000 0.427 246 L N 2.721 123.982 121.223 0.062 0.000 2.421 246 L HA 0.569 4.909 4.340 0.000 0.000 0.263 246 L C -1.872 175.059 176.870 0.101 0.000 1.122 246 L CA -1.540 53.359 54.840 0.099 0.000 0.804 246 L CB 0.619 42.750 42.059 0.120 0.000 1.150 246 L HN 0.483 nan 8.230 nan 0.000 0.457 247 P HA 0.056 nan 4.420 nan 0.000 0.272 247 P C -1.159 176.171 177.300 0.051 0.000 1.254 247 P CA -0.274 62.846 63.100 0.033 0.000 0.795 247 P CB 0.390 32.056 31.700 -0.057 0.000 1.022 248 E N 0.856 121.036 120.200 -0.034 0.000 2.103 248 E HA 0.255 4.605 4.350 0.000 0.000 0.254 248 E C -0.398 176.119 176.600 -0.138 0.000 0.940 248 E CA -0.408 55.982 56.400 -0.016 0.000 0.771 248 E CB 0.705 30.393 29.700 -0.021 0.000 1.153 248 E HN 0.257 nan 8.360 nan 0.000 0.428 249 K N 1.381 121.670 120.400 -0.185 0.000 2.313 249 K HA 0.336 4.656 4.320 0.000 0.000 0.235 249 K C 0.141 176.617 176.600 -0.206 0.000 1.035 249 K CA -0.575 55.376 56.287 -0.560 0.000 0.868 249 K CB 1.434 32.823 32.500 -1.852 0.000 1.232 249 K HN 0.411 nan 8.250 nan 0.000 0.459 250 D N -1.710 118.513 120.400 -0.295 0.000 1.927 250 D HA -0.045 4.595 4.640 0.000 0.000 0.390 250 D C 0.092 176.394 176.300 0.003 0.000 1.045 250 D CA -0.052 53.962 54.000 0.024 0.000 0.947 250 D CB 0.043 40.847 40.800 0.006 0.000 1.818 250 D HN 0.198 nan 8.370 nan 0.000 0.543 251 S N 1.023 116.626 115.700 -0.160 0.000 2.930 251 S HA 0.116 4.586 4.470 0.000 0.000 0.257 251 S C -0.484 174.074 174.600 -0.069 0.000 1.208 251 S CA -0.480 57.664 58.200 -0.094 0.000 1.233 251 S CB -1.219 61.906 63.200 -0.126 0.000 0.900 251 S HN 0.223 nan 8.310 nan 0.000 0.472 252 W N 3.452 124.750 121.300 -0.003 0.000 2.745 252 W HA 0.116 4.776 4.660 0.000 0.000 0.370 252 W C 1.496 178.013 176.519 -0.003 0.000 1.274 252 W CA -0.495 56.848 57.345 -0.003 0.000 1.502 252 W CB -0.422 29.037 29.460 -0.002 0.000 1.589 252 W HN 0.250 nan 8.180 nan 0.000 0.482 253 T N -1.364 113.320 114.554 0.216 0.000 2.753 253 T HA 0.140 4.490 4.350 0.000 0.000 0.309 253 T C 1.102 175.892 174.700 0.151 0.000 1.043 253 T CA -0.527 61.654 62.100 0.135 0.000 0.964 253 T CB 0.731 69.644 68.868 0.075 0.000 1.206 253 T HN 0.109 nan 8.240 nan 0.000 0.528 254 V N 2.487 122.456 119.914 0.092 0.000 2.255 254 V HA -0.133 3.987 4.120 0.000 0.000 0.243 254 V C 2.891 179.034 176.094 0.082 0.000 1.038 254 V CA 2.158 64.501 62.300 0.071 0.000 1.008 254 V CB -1.372 30.477 31.823 0.043 0.000 0.645 254 V HN 1.005 nan 8.190 nan 0.000 0.449 255 N N 0.247 118.990 118.700 0.071 0.000 2.381 255 N HA -0.192 4.548 4.740 0.000 0.000 0.182 255 N C 1.231 176.808 175.510 0.111 0.000 1.025 255 N CA 1.682 54.773 53.050 0.069 0.000 0.888 255 N CB -0.709 37.803 38.487 0.042 0.000 0.965 255 N HN 0.407 nan 8.380 nan 0.000 0.438 256 D N 0.633 121.129 120.400 0.160 0.000 2.149 256 D HA -0.069 4.571 4.640 0.000 0.000 0.198 256 D C 1.905 178.458 176.300 0.421 0.000 0.990 256 D CA 0.866 55.021 54.000 0.259 0.000 0.839 256 D CB -0.060 40.899 40.800 0.266 0.000 0.948 256 D HN 0.435 nan 8.370 nan 0.000 0.460 257 I N 0.427 121.176 120.570 0.297 0.000 2.406 257 I HA -0.187 3.983 4.170 0.000 0.000 0.249 257 I C 2.364 178.524 176.117 0.072 0.000 1.122 257 I CA 0.576 61.944 61.300 0.113 0.000 1.431 257 I CB -0.204 37.789 38.000 -0.012 0.000 1.087 257 I HN -0.066 nan 8.210 nan 0.000 0.424 258 Q N 1.096 120.939 119.800 0.073 0.000 2.096 258 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 258 Q C 2.164 178.197 176.000 0.055 0.000 0.982 258 Q CA 1.806 57.637 55.803 0.047 0.000 0.850 258 Q CB -0.257 28.504 28.738 0.039 0.000 0.901 258 Q HN 0.437 nan 8.270 nan 0.000 0.422 259 K N 0.931 121.379 120.400 0.079 0.000 1.971 259 K HA -0.252 4.068 4.320 0.000 0.000 0.221 259 K C 2.100 178.750 176.600 0.083 0.000 1.050 259 K CA 1.580 57.911 56.287 0.074 0.000 0.967 259 K CB -0.426 32.131 32.500 0.096 0.000 0.733 259 K HN 0.127 nan 8.250 nan 0.000 0.445 260 L N 1.576 122.880 121.223 0.135 0.000 2.010 260 L HA -0.239 4.101 4.340 0.000 0.000 0.219 260 L C 2.276 179.184 176.870 0.065 0.000 1.077 260 L CA 1.753 56.665 54.840 0.120 0.000 0.773 260 L CB -0.692 41.442 42.059 0.125 0.000 0.892 260 L HN 0.243 nan 8.230 nan 0.000 0.436 261 V N 0.068 120.004 119.914 0.037 0.000 2.252 261 V HA -0.299 3.821 4.120 0.000 0.000 0.249 261 V C 2.628 178.751 176.094 0.049 0.000 1.056 261 V CA 2.040 64.354 62.300 0.024 0.000 1.022 261 V CB -1.721 30.107 31.823 0.008 0.000 0.641 261 V HN 0.685 nan 8.190 nan 0.000 0.445 262 G N -0.242 108.587 108.800 0.049 0.000 2.446 262 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 262 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 262 G C 1.623 176.580 174.900 0.095 0.000 1.168 262 G CA 1.149 46.281 45.100 0.055 0.000 0.771 262 G HN 0.514 nan 8.290 nan 0.000 0.551 263 K N 0.098 120.553 120.400 0.090 0.000 1.985 263 K HA 0.044 4.364 4.320 0.000 0.000 0.210 263 K C 2.500 179.282 176.600 0.302 0.000 1.047 263 K CA 1.077 57.460 56.287 0.160 0.000 0.932 263 K CB -0.493 32.070 32.500 0.106 0.000 0.716 263 K HN 0.246 nan 8.250 nan 0.000 0.439 264 L N 1.447 122.779 121.223 0.182 0.000 2.261 264 L HA -0.227 4.113 4.340 0.000 0.000 0.216 264 L C 2.267 179.215 176.870 0.131 0.000 1.114 264 L CA 0.881 55.804 54.840 0.139 0.000 0.777 264 L CB -0.673 41.423 42.059 0.062 0.000 0.910 264 L HN 0.309 nan 8.230 nan 0.000 0.440 265 N N 0.143 118.928 118.700 0.142 0.000 2.051 265 N HA -0.270 4.470 4.740 0.000 0.000 0.192 265 N C 1.737 177.345 175.510 0.163 0.000 1.049 265 N CA 1.646 54.763 53.050 0.113 0.000 0.845 265 N CB -0.423 38.126 38.487 0.103 0.000 1.031 265 N HN 0.397 nan 8.380 nan 0.000 0.425 266 W N 1.165 122.468 121.300 0.004 0.000 2.342 266 W HA -0.044 4.616 4.660 0.000 0.000 0.297 266 W C 1.983 178.520 176.519 0.030 0.000 1.213 266 W CA 1.771 59.121 57.345 0.010 0.000 1.251 266 W CB -0.420 29.073 29.460 0.054 0.000 1.136 266 W HN 0.165 nan 8.180 nan 0.000 0.526 267 A N 0.619 123.552 122.820 0.188 0.000 2.070 267 A HA -0.231 4.089 4.320 0.000 0.000 0.220 267 A C 2.116 179.636 177.584 -0.106 0.000 1.159 267 A CA 2.308 54.262 52.037 -0.138 0.000 0.656 267 A CB -1.428 17.669 19.000 0.162 0.000 0.800 267 A HN 0.486 nan 8.150 nan 0.000 0.453 268 S N -0.215 115.435 115.700 -0.083 0.000 2.399 268 S HA -0.256 4.214 4.470 0.000 0.000 0.231 268 S C 1.795 176.260 174.600 -0.224 0.000 1.022 268 S CA 1.304 59.453 58.200 -0.087 0.000 0.983 268 S CB -0.625 62.533 63.200 -0.070 0.000 0.803 268 S HN 0.701 nan 8.310 nan 0.000 0.480 269 Q N 0.428 119.973 119.800 -0.425 0.000 2.297 269 Q HA 0.027 4.367 4.340 0.000 0.000 0.208 269 Q C 1.910 177.530 176.000 -0.633 0.000 0.981 269 Q CA 1.480 56.856 55.803 -0.713 0.000 0.876 269 Q CB -0.399 27.535 28.738 -1.339 0.000 0.921 269 Q HN 0.688 nan 8.270 nan 0.000 0.446 270 I N -1.709 118.580 120.570 -0.468 0.000 2.729 270 I HA -0.059 4.111 4.170 0.000 0.000 0.256 270 I C -0.106 175.696 176.117 -0.526 0.000 1.115 270 I CA 0.299 61.316 61.300 -0.472 0.000 1.446 270 I CB 0.520 38.175 38.000 -0.576 0.000 1.176 270 I HN 0.013 nan 8.210 nan 0.000 0.446 271 Y N 2.185 122.371 120.300 -0.189 0.000 2.555 271 Y HA 0.312 4.862 4.550 0.000 0.000 0.326 271 Y C -1.728 174.098 175.900 -0.122 0.000 0.984 271 Y CA -2.946 55.080 58.100 -0.124 0.000 1.298 271 Y CB -0.010 38.401 38.460 -0.083 0.000 1.094 271 Y HN -0.041 nan 8.280 nan 0.000 0.500 272 P HA -0.163 nan 4.420 nan 0.000 0.224 272 P C 1.191 178.487 177.300 -0.007 0.000 1.142 272 P CA 1.502 64.577 63.100 -0.042 0.000 0.778 272 P CB 0.357 32.014 31.700 -0.071 0.000 0.764 273 G N 0.024 108.842 108.800 0.031 0.000 2.494 273 G HA2 -0.032 3.928 3.960 0.000 0.000 0.216 273 G HA3 -0.032 3.928 3.960 0.000 0.000 0.216 273 G C 0.761 175.665 174.900 0.008 0.000 1.140 273 G CA -0.279 44.836 45.100 0.024 0.000 0.801 273 G HN 0.323 nan 8.290 nan 0.000 0.536 274 I N 0.676 121.252 120.570 0.009 0.000 2.618 274 I HA 0.394 4.564 4.170 0.000 0.000 0.284 274 I C -0.540 175.569 176.117 -0.014 0.000 1.146 274 I CA -0.272 61.018 61.300 -0.016 0.000 1.425 274 I CB 0.871 38.851 38.000 -0.034 0.000 1.383 274 I HN -0.104 nan 8.210 nan 0.000 0.562 275 K N 7.188 127.577 120.400 -0.018 0.000 2.553 275 K HA 0.391 4.711 4.320 0.000 0.000 0.250 275 K C -1.565 175.022 176.600 -0.021 0.000 0.953 275 K CA -0.659 55.617 56.287 -0.017 0.000 0.800 275 K CB 1.676 34.165 32.500 -0.018 0.000 1.243 275 K HN 0.355 nan 8.250 nan 0.000 0.435 276 V N 2.383 122.288 119.914 -0.016 0.000 2.439 276 V HA 0.720 4.840 4.120 0.000 0.000 0.282 276 V C 0.556 176.636 176.094 -0.024 0.000 1.039 276 V CA -0.148 62.139 62.300 -0.022 0.000 0.913 276 V CB 1.423 33.240 31.823 -0.011 0.000 0.983 276 V HN 0.995 nan 8.190 nan 0.000 0.460 277 R N 1.538 122.018 120.500 -0.033 0.000 3.892 277 R HA 0.053 4.393 4.340 0.000 0.000 0.051 277 R C 1.601 177.878 176.300 -0.039 0.000 0.775 277 R CA 0.000 56.082 56.100 -0.030 0.000 2.306 277 R CB -0.182 30.102 30.300 -0.026 0.000 1.401 277 R HN 0.639 nan 8.270 nan 0.000 0.457 278 Q N 1.303 121.076 119.800 -0.046 0.000 2.226 278 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 278 Q C 2.035 177.992 176.000 -0.072 0.000 0.975 278 Q CA 1.264 57.034 55.803 -0.054 0.000 0.866 278 Q CB 0.096 28.800 28.738 -0.056 0.000 0.915 278 Q HN 0.455 nan 8.270 nan 0.000 0.440 279 L N -0.678 120.496 121.223 -0.082 0.000 2.023 279 L HA -0.167 4.173 4.340 0.000 0.000 0.205 279 L C 2.602 179.426 176.870 -0.077 0.000 1.073 279 L CA 0.860 55.636 54.840 -0.107 0.000 0.745 279 L CB -0.645 41.346 42.059 -0.115 0.000 0.900 279 L HN 0.198 nan 8.230 nan 0.000 0.435 280 C N -0.039 119.230 119.300 -0.051 0.000 2.403 280 C HA -0.216 4.244 4.460 0.000 0.000 0.279 280 C C 2.860 177.830 174.990 -0.034 0.000 1.269 280 C CA 0.971 59.968 59.018 -0.034 0.000 1.774 280 C CB -0.832 26.894 27.740 -0.023 0.000 1.993 280 C HN 0.429 nan 8.230 nan 0.000 0.496 281 K N 0.497 120.873 120.400 -0.039 0.000 2.097 281 K HA -0.106 4.214 4.320 0.000 0.000 0.206 281 K C 1.850 178.428 176.600 -0.037 0.000 1.049 281 K CA 1.173 57.439 56.287 -0.034 0.000 0.933 281 K CB -0.184 32.295 32.500 -0.035 0.000 0.717 281 K HN 0.486 nan 8.250 nan 0.000 0.442 282 L N 0.756 121.948 121.223 -0.051 0.000 2.046 282 L HA -0.194 4.146 4.340 0.000 0.000 0.208 282 L C 2.166 179.016 176.870 -0.032 0.000 1.077 282 L CA 1.052 55.861 54.840 -0.051 0.000 0.747 282 L CB -0.368 41.641 42.059 -0.084 0.000 0.896 282 L HN 0.218 nan 8.230 nan 0.000 0.432 283 L N -0.664 120.542 121.223 -0.030 0.000 2.376 283 L HA -0.071 4.269 4.340 0.000 0.000 0.219 283 L C 1.424 178.288 176.870 -0.009 0.000 1.133 283 L CA 0.054 54.886 54.840 -0.014 0.000 0.816 283 L CB -0.446 41.606 42.059 -0.012 0.000 0.933 283 L HN 0.163 nan 8.230 nan 0.000 0.449 284 R N 1.004 121.497 120.500 -0.012 0.000 2.483 284 R HA 0.218 4.558 4.340 0.000 0.000 0.329 284 R C 0.407 176.704 176.300 -0.005 0.000 0.961 284 R CA 0.896 56.990 56.100 -0.009 0.000 1.041 284 R CB 0.041 30.334 30.300 -0.012 0.000 0.930 284 R HN 0.310 nan 8.270 nan 0.000 0.413 285 G N 1.106 109.904 108.800 -0.003 0.000 2.520 285 G HA2 -0.033 3.927 3.960 0.000 0.000 0.067 285 G HA3 -0.033 3.927 3.960 0.000 0.000 0.067 285 G C -0.647 174.254 174.900 0.001 0.000 0.977 285 G CA 0.022 45.122 45.100 -0.000 0.000 1.152 285 G HN 0.372 nan 8.290 nan 0.000 0.479 286 T N 1.294 115.850 114.554 0.003 0.000 4.898 286 T HA 0.219 4.569 4.350 0.000 0.000 0.313 286 T C -0.212 174.492 174.700 0.006 0.000 0.900 286 T CA -0.480 61.623 62.100 0.004 0.000 0.811 286 T CB 0.033 68.903 68.868 0.003 0.000 0.848 286 T HN 0.517 nan 8.240 nan 0.000 0.377 287 K N 1.864 122.268 120.400 0.007 0.000 2.436 287 K HA 0.573 4.893 4.320 0.000 0.000 0.275 287 K C 0.676 177.283 176.600 0.012 0.000 0.999 287 K CA -0.214 56.079 56.287 0.010 0.000 0.980 287 K CB 0.551 33.059 32.500 0.012 0.000 0.919 287 K HN 0.395 nan 8.250 nan 0.000 0.484 288 A N 3.387 126.214 122.820 0.012 0.000 2.477 288 A HA 0.063 4.383 4.320 0.000 0.000 0.246 288 A C 1.375 178.969 177.584 0.017 0.000 1.078 288 A CA -0.309 51.735 52.037 0.012 0.000 0.770 288 A CB -0.069 18.938 19.000 0.011 0.000 1.011 288 A HN 0.856 nan 8.150 nan 0.000 0.494 289 L N 1.972 123.205 121.223 0.017 0.000 2.089 289 L HA -0.245 4.095 4.340 0.000 0.000 0.213 289 L C 2.383 179.269 176.870 0.026 0.000 1.079 289 L CA 2.077 56.930 54.840 0.022 0.000 0.758 289 L CB -0.844 41.225 42.059 0.017 0.000 0.891 289 L HN 0.849 nan 8.230 nan 0.000 0.433 290 T N -1.804 112.762 114.554 0.020 0.000 3.055 290 T HA -0.048 4.302 4.350 0.000 0.000 0.265 290 T C 0.636 175.351 174.700 0.025 0.000 1.111 290 T CA 0.150 62.262 62.100 0.019 0.000 1.118 290 T CB -0.266 68.609 68.868 0.011 0.000 0.909 290 T HN 0.373 nan 8.240 nan 0.000 0.501 291 E N 1.694 121.909 120.200 0.026 0.000 2.529 291 E HA 0.113 4.463 4.350 0.000 0.000 0.259 291 E C -0.278 176.347 176.600 0.043 0.000 0.966 291 E CA -0.275 56.142 56.400 0.029 0.000 0.937 291 E CB 0.645 30.360 29.700 0.025 0.000 0.923 291 E HN 0.088 nan 8.360 nan 0.000 0.468 292 V N 4.692 124.633 119.914 0.044 0.000 3.003 292 V HA 0.280 4.400 4.120 0.000 0.000 0.305 292 V C 0.515 176.647 176.094 0.064 0.000 1.078 292 V CA 0.039 62.377 62.300 0.063 0.000 1.083 292 V CB 0.732 32.587 31.823 0.055 0.000 1.039 292 V HN 0.513 nan 8.190 nan 0.000 0.481 293 I N 3.279 123.901 120.570 0.087 0.000 2.656 293 I HA 0.362 4.532 4.170 0.000 0.000 0.292 293 I C -2.523 173.630 176.117 0.060 0.000 1.144 293 I CA -1.683 59.652 61.300 0.058 0.000 1.038 293 I CB 2.961 40.984 38.000 0.039 0.000 1.244 293 I HN 0.501 nan 8.210 nan 0.000 0.420 294 P HA 0.181 nan 4.420 nan 0.000 0.280 294 P C -0.230 177.058 177.300 -0.020 0.000 1.300 294 P CA -0.277 62.835 63.100 0.020 0.000 0.785 294 P CB 0.775 32.481 31.700 0.011 0.000 0.874 295 L N 2.969 124.174 121.223 -0.029 0.000 2.515 295 L HA 0.510 4.850 4.340 0.000 0.000 0.281 295 L C 1.193 178.022 176.870 -0.069 0.000 1.131 295 L CA 0.377 55.149 54.840 -0.114 0.000 0.905 295 L CB -1.570 40.385 42.059 -0.172 0.000 1.246 295 L HN 0.702 nan 8.230 nan 0.000 0.463 296 T N 1.035 115.545 114.554 -0.072 0.000 2.788 296 T HA 0.537 4.887 4.350 0.000 0.000 0.280 296 T C 1.431 176.100 174.700 -0.052 0.000 0.984 296 T CA 0.545 62.616 62.100 -0.048 0.000 0.972 296 T CB 0.149 68.992 68.868 -0.042 0.000 1.039 296 T HN 1.292 nan 8.240 nan 0.000 0.530 297 E N -0.032 120.146 120.200 -0.036 0.000 2.209 297 E HA 0.038 4.388 4.350 0.000 0.000 0.196 297 E C 2.261 178.836 176.600 -0.042 0.000 0.993 297 E CA 2.187 58.568 56.400 -0.033 0.000 0.819 297 E CB -1.780 27.907 29.700 -0.022 0.000 0.745 297 E HN 0.981 nan 8.360 nan 0.000 0.477 298 E N 0.303 120.476 120.200 -0.045 0.000 2.048 298 E HA -0.041 4.309 4.350 0.000 0.000 0.202 298 E C 2.529 179.090 176.600 -0.064 0.000 1.021 298 E CA 2.693 59.064 56.400 -0.049 0.000 0.825 298 E CB -1.055 28.615 29.700 -0.050 0.000 0.756 298 E HN 1.033 nan 8.360 nan 0.000 0.454 299 A N 0.108 122.875 122.820 -0.088 0.000 1.903 299 A HA 0.094 4.414 4.320 0.000 0.000 0.213 299 A C 2.244 179.763 177.584 -0.108 0.000 1.185 299 A CA 1.807 53.771 52.037 -0.122 0.000 0.628 299 A CB -0.211 18.675 19.000 -0.191 0.000 0.830 299 A HN 0.455 nan 8.150 nan 0.000 0.446 300 E N -0.057 120.089 120.200 -0.089 0.000 2.147 300 E HA -0.222 4.128 4.350 0.000 0.000 0.199 300 E C 1.729 178.304 176.600 -0.043 0.000 1.005 300 E CA 1.497 57.861 56.400 -0.059 0.000 0.810 300 E CB -0.386 29.292 29.700 -0.037 0.000 0.736 300 E HN 0.469 nan 8.360 nan 0.000 0.460 301 L N 0.655 121.853 121.223 -0.042 0.000 1.988 301 L HA -0.129 4.211 4.340 0.000 0.000 0.207 301 L C 1.947 178.795 176.870 -0.036 0.000 1.071 301 L CA 1.927 56.748 54.840 -0.032 0.000 0.744 301 L CB -0.643 41.398 42.059 -0.030 0.000 0.893 301 L HN 0.040 nan 8.230 nan 0.000 0.433 302 E N 0.071 120.242 120.200 -0.048 0.000 2.058 302 E HA -0.222 4.128 4.350 0.000 0.000 0.194 302 E C 2.350 178.920 176.600 -0.050 0.000 0.997 302 E CA 1.669 58.039 56.400 -0.050 0.000 0.801 302 E CB -0.660 29.005 29.700 -0.059 0.000 0.746 302 E HN 0.526 nan 8.360 nan 0.000 0.450 303 L N 0.544 121.730 121.223 -0.062 0.000 1.955 303 L HA -0.209 4.131 4.340 0.000 0.000 0.213 303 L C 2.616 179.473 176.870 -0.021 0.000 1.072 303 L CA 1.467 56.280 54.840 -0.046 0.000 0.755 303 L CB -0.763 41.265 42.059 -0.051 0.000 0.888 303 L HN 0.096 nan 8.230 nan 0.000 0.432 304 A N -0.322 122.489 122.820 -0.015 0.000 1.917 304 A HA -0.304 4.016 4.320 0.000 0.000 0.219 304 A C 2.243 179.819 177.584 -0.013 0.000 1.182 304 A CA 2.208 54.242 52.037 -0.006 0.000 0.633 304 A CB -0.668 18.330 19.000 -0.002 0.000 0.819 304 A HN 0.540 nan 8.150 nan 0.000 0.448 305 E N -0.308 119.881 120.200 -0.020 0.000 2.051 305 E HA -0.215 4.135 4.350 0.000 0.000 0.192 305 E C 1.790 178.371 176.600 -0.030 0.000 0.991 305 E CA 1.273 57.661 56.400 -0.021 0.000 0.799 305 E CB -0.141 29.547 29.700 -0.021 0.000 0.748 305 E HN 0.598 nan 8.360 nan 0.000 0.449 306 N N 0.732 119.410 118.700 -0.038 0.000 2.120 306 N HA -0.141 4.599 4.740 0.000 0.000 0.188 306 N C 1.802 177.268 175.510 -0.073 0.000 1.024 306 N CA 1.048 54.063 53.050 -0.059 0.000 0.852 306 N CB -0.321 38.133 38.487 -0.054 0.000 1.003 306 N HN 0.196 nan 8.380 nan 0.000 0.424 307 R N 1.200 121.674 120.500 -0.044 0.000 2.117 307 R HA -0.129 4.211 4.340 0.000 0.000 0.243 307 R C 1.939 178.212 176.300 -0.046 0.000 1.143 307 R CA 1.173 57.251 56.100 -0.036 0.000 0.968 307 R CB -0.205 30.092 30.300 -0.005 0.000 0.863 307 R HN 0.493 nan 8.270 nan 0.000 0.444 308 E N 0.964 121.142 120.200 -0.037 0.000 2.007 308 E HA -0.202 4.148 4.350 0.000 0.000 0.194 308 E C 2.127 178.700 176.600 -0.045 0.000 0.999 308 E CA 1.670 58.054 56.400 -0.027 0.000 0.811 308 E CB -0.361 29.331 29.700 -0.014 0.000 0.762 308 E HN 0.463 nan 8.360 nan 0.000 0.450 309 I N -0.525 120.006 120.570 -0.065 0.000 2.530 309 I HA -0.214 3.956 4.170 0.000 0.000 0.257 309 I C 2.025 177.996 176.117 -0.243 0.000 1.179 309 I CA 1.179 62.429 61.300 -0.084 0.000 1.440 309 I CB -0.467 37.502 38.000 -0.053 0.000 1.087 309 I HN 0.039 nan 8.210 nan 0.000 0.440 310 L N 0.792 121.819 121.223 -0.326 0.000 2.465 310 L HA -0.029 4.311 4.340 0.000 0.000 0.224 310 L C 2.039 178.808 176.870 -0.168 0.000 1.145 310 L CA 1.113 55.657 54.840 -0.494 0.000 0.834 310 L CB -0.363 41.511 42.059 -0.309 0.000 0.944 310 L HN 0.302 nan 8.230 nan 0.000 0.451 311 K N -0.479 119.887 120.400 -0.056 0.000 2.374 311 K HA 0.171 4.492 4.320 0.000 0.000 0.202 311 K C -0.120 176.525 176.600 0.075 0.000 1.040 311 K CA -0.028 56.277 56.287 0.030 0.000 1.085 311 K CB 0.660 33.171 32.500 0.019 0.000 0.873 311 K HN 0.245 nan 8.250 nan 0.000 0.539 312 E N 2.233 122.489 120.200 0.093 0.000 2.134 312 E HA 0.193 4.543 4.350 0.000 0.000 0.278 312 E C -2.600 174.126 176.600 0.209 0.000 0.959 312 E CA -2.252 54.224 56.400 0.126 0.000 0.783 312 E CB 1.000 30.759 29.700 0.099 0.000 1.095 312 E HN -0.114 nan 8.360 nan 0.000 0.399 313 P HA -0.137 nan 4.420 nan 0.000 0.259 313 P C -0.689 176.709 177.300 0.163 0.000 1.155 313 P CA 0.266 63.457 63.100 0.153 0.000 0.759 313 P CB 0.325 32.101 31.700 0.126 0.000 0.753 314 V N 5.347 125.289 119.914 0.048 0.000 2.302 314 V HA -0.031 4.089 4.120 0.000 0.000 0.244 314 V C 1.149 177.230 176.094 -0.021 0.000 1.160 314 V CA -0.241 62.015 62.300 -0.073 0.000 1.127 314 V CB -1.366 30.301 31.823 -0.261 0.000 1.253 314 V HN 0.635 nan 8.190 nan 0.000 0.496 315 H N 3.091 122.167 119.070 0.010 0.000 3.412 315 H HA 0.303 4.859 4.556 0.000 0.000 0.240 315 H C 0.869 176.214 175.328 0.029 0.000 1.213 315 H CA 0.242 56.306 56.048 0.027 0.000 1.497 315 H CB 0.220 29.998 29.762 0.028 0.000 1.619 315 H HN 0.638 nan 8.280 nan 0.000 0.508 316 G N 2.813 111.630 108.800 0.029 0.000 4.452 316 G HA2 -0.040 3.920 3.960 0.000 0.000 0.157 316 G HA3 -0.040 3.920 3.960 0.000 0.000 0.157 316 G C -0.152 174.880 174.900 0.221 0.000 0.823 316 G CA -0.103 45.032 45.100 0.057 0.000 0.808 316 G HN 0.452 nan 8.290 nan 0.000 0.443 317 V N 2.189 122.171 119.914 0.113 0.000 2.673 317 V HA 0.457 4.577 4.120 0.000 0.000 0.303 317 V C -0.102 176.095 176.094 0.172 0.000 1.046 317 V CA 0.521 62.850 62.300 0.047 0.000 1.126 317 V CB -0.239 31.596 31.823 0.020 0.000 0.934 317 V HN 0.567 nan 8.190 nan 0.000 0.487 318 Y N 3.700 124.000 120.300 -0.001 0.000 2.376 318 Y HA 0.494 5.044 4.550 0.000 0.000 0.321 318 Y C -1.308 174.595 175.900 0.005 0.000 1.189 318 Y CA -1.753 56.355 58.100 0.013 0.000 1.069 318 Y CB 0.547 38.995 38.460 -0.020 0.000 1.292 318 Y HN 0.522 nan 8.280 nan 0.000 0.430 319 Y N 4.143 124.401 120.300 -0.069 0.000 2.535 319 Y HA 0.459 5.009 4.550 0.000 0.000 0.349 319 Y C -0.602 175.293 175.900 -0.009 0.000 0.992 319 Y CA -1.386 56.583 58.100 -0.218 0.000 1.248 319 Y CB 0.574 38.958 38.460 -0.126 0.000 1.124 319 Y HN 0.804 nan 8.280 nan 0.000 0.520 320 D N 8.626 128.788 120.400 -0.398 0.000 2.365 320 D HA 0.262 4.902 4.640 0.000 0.000 0.237 320 D C -2.062 173.832 176.300 -0.676 0.000 1.190 320 D CA -2.598 51.198 54.000 -0.339 0.000 0.867 320 D CB 1.772 42.607 40.800 0.059 0.000 1.050 320 D HN 0.346 nan 8.370 nan 0.000 0.491 321 P HA -0.159 nan 4.420 nan 0.000 0.221 321 P C 0.715 177.923 177.300 -0.154 0.000 1.141 321 P CA 1.150 63.975 63.100 -0.458 0.000 0.794 321 P CB 0.197 31.769 31.700 -0.213 0.000 0.764 322 S N -3.340 112.285 115.700 -0.125 0.000 2.556 322 S HA 0.173 4.643 4.470 0.000 0.000 0.216 322 S C 0.613 175.194 174.600 -0.031 0.000 0.970 322 S CA -0.172 58.002 58.200 -0.042 0.000 0.912 322 S CB -0.222 62.962 63.200 -0.027 0.000 0.790 322 S HN 0.056 nan 8.310 nan 0.000 0.504 323 K N 1.706 122.079 120.400 -0.044 0.000 2.156 323 K HA 0.422 4.742 4.320 0.000 0.000 0.254 323 K C -1.091 175.498 176.600 -0.018 0.000 0.950 323 K CA -0.839 55.432 56.287 -0.027 0.000 0.849 323 K CB 0.828 33.317 32.500 -0.018 0.000 1.100 323 K HN 0.119 nan 8.250 nan 0.000 0.434 324 D N 1.500 121.871 120.400 -0.048 0.000 2.357 324 D HA 0.097 4.737 4.640 0.000 0.000 0.242 324 D C -0.030 176.175 176.300 -0.158 0.000 1.153 324 D CA -0.043 53.911 54.000 -0.077 0.000 0.918 324 D CB 0.684 41.425 40.800 -0.100 0.000 1.181 324 D HN 0.055 nan 8.370 nan 0.000 0.435 325 L N 1.567 122.667 121.223 -0.206 0.000 2.325 325 L HA 0.461 4.801 4.340 0.000 0.000 0.279 325 L C 0.388 177.004 176.870 -0.424 0.000 1.054 325 L CA -0.395 54.233 54.840 -0.353 0.000 0.804 325 L CB 0.916 42.758 42.059 -0.360 0.000 1.200 325 L HN 0.243 nan 8.230 nan 0.000 0.436 326 I N 1.779 121.970 120.570 -0.632 0.000 2.509 326 I HA 0.588 4.758 4.170 0.000 0.000 0.293 326 I C -0.109 175.576 176.117 -0.721 0.000 1.020 326 I CA -0.606 60.256 61.300 -0.730 0.000 1.088 326 I CB 2.225 39.587 38.000 -1.064 0.000 1.267 326 I HN 0.661 nan 8.210 nan 0.000 0.430 327 A N 5.598 128.067 122.820 -0.585 0.000 2.342 327 A HA 0.744 5.064 4.320 0.000 0.000 0.323 327 A C -0.845 176.627 177.584 -0.187 0.000 1.125 327 A CA -0.506 51.255 52.037 -0.461 0.000 0.785 327 A CB 1.148 19.588 19.000 -0.932 0.000 1.221 327 A HN 0.746 nan 8.150 nan 0.000 0.463 328 E N 1.471 121.693 120.200 0.037 0.000 2.234 328 E HA 0.560 4.910 4.350 0.000 0.000 0.266 328 E C -1.381 175.344 176.600 0.209 0.000 0.877 328 E CA -0.352 56.131 56.400 0.138 0.000 0.758 328 E CB 2.310 32.123 29.700 0.188 0.000 1.170 328 E HN 0.609 nan 8.360 nan 0.000 0.415 329 I N 2.465 123.175 120.570 0.233 0.000 2.465 329 I HA 0.262 4.432 4.170 0.000 0.000 0.291 329 I C -0.639 175.670 176.117 0.320 0.000 1.014 329 I CA -0.913 60.576 61.300 0.314 0.000 1.093 329 I CB 1.745 39.926 38.000 0.302 0.000 1.267 329 I HN 0.325 nan 8.210 nan 0.000 0.431 330 Q N 4.425 124.424 119.800 0.332 0.000 2.345 330 Q HA 0.428 4.768 4.340 0.000 0.000 0.268 330 Q C -0.694 175.450 176.000 0.240 0.000 1.054 330 Q CA -0.828 55.119 55.803 0.240 0.000 0.835 330 Q CB 2.265 31.072 28.738 0.115 0.000 1.339 330 Q HN 0.344 nan 8.270 nan 0.000 0.447 331 K N 1.585 121.989 120.400 0.006 0.000 2.258 331 K HA 0.123 4.443 4.320 0.000 0.000 0.284 331 K C -0.246 176.107 176.600 -0.412 0.000 1.051 331 K CA -0.138 55.815 56.287 -0.557 0.000 0.923 331 K CB 0.648 32.782 32.500 -0.610 0.000 1.046 331 K HN 0.484 nan 8.250 nan 0.000 0.474 332 Q N 2.731 122.234 119.800 -0.495 0.000 2.188 332 Q HA 0.119 4.459 4.340 0.000 0.000 0.212 332 Q C 1.046 176.892 176.000 -0.257 0.000 0.846 332 Q CA 0.483 56.125 55.803 -0.268 0.000 0.989 332 Q CB 1.086 29.738 28.738 -0.144 0.000 1.114 332 Q HN 1.117 nan 8.270 nan 0.000 0.488 333 G N 1.523 110.119 108.800 -0.341 0.000 2.623 333 G HA2 -0.349 3.611 3.960 0.000 0.000 0.241 333 G HA3 -0.349 3.611 3.960 0.000 0.000 0.241 333 G C 0.862 175.664 174.900 -0.163 0.000 1.114 333 G CA 0.545 45.507 45.100 -0.229 0.000 0.682 333 G HN 0.368 nan 8.290 nan 0.000 0.524 334 Q N 1.117 120.838 119.800 -0.131 0.000 2.259 334 Q HA 0.388 4.728 4.340 0.000 0.000 0.228 334 Q C 1.628 177.605 176.000 -0.039 0.000 0.909 334 Q CA 0.854 56.617 55.803 -0.067 0.000 0.948 334 Q CB -0.319 28.396 28.738 -0.039 0.000 1.041 334 Q HN 1.708 nan 8.270 nan 0.000 0.445 335 G N 0.927 109.685 108.800 -0.069 0.000 2.198 335 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 335 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 335 G C -0.021 174.945 174.900 0.110 0.000 1.025 335 G CA 0.234 45.362 45.100 0.047 0.000 0.769 335 G HN 0.414 nan 8.290 nan 0.000 0.507 336 Q N -1.873 117.882 119.800 -0.075 0.000 2.351 336 Q HA 0.754 5.094 4.340 0.000 0.000 0.273 336 Q C -0.739 175.150 176.000 -0.185 0.000 1.077 336 Q CA -0.816 55.018 55.803 0.051 0.000 0.843 336 Q CB 1.623 30.378 28.738 0.029 0.000 1.367 336 Q HN 0.340 nan 8.270 nan 0.000 0.449 337 W N -0.149 121.235 121.300 0.140 0.000 3.167 337 W HA 0.437 5.097 4.660 0.000 0.000 0.324 337 W C -0.811 175.810 176.519 0.170 0.000 1.230 337 W CA -0.535 56.903 57.345 0.155 0.000 1.184 337 W CB 1.644 31.222 29.460 0.197 0.000 1.414 337 W HN 0.536 nan 8.180 nan 0.000 0.551 338 T N -0.413 114.379 114.554 0.397 0.000 2.887 338 T HA 0.821 5.171 4.350 0.000 0.000 0.288 338 T C -1.258 173.637 174.700 0.324 0.000 1.021 338 T CA -0.717 61.532 62.100 0.248 0.000 1.000 338 T CB 1.786 70.722 68.868 0.115 0.000 1.034 338 T HN 0.522 nan 8.240 nan 0.000 0.467 339 Y N -0.281 120.058 120.300 0.065 0.000 2.588 339 Y HA 0.828 5.378 4.550 0.000 0.000 0.343 339 Y C -1.543 174.367 175.900 0.016 0.000 1.065 339 Y CA -1.420 56.714 58.100 0.055 0.000 1.038 339 Y CB 1.595 40.083 38.460 0.046 0.000 1.297 339 Y HN 0.614 nan 8.280 nan 0.000 0.467 340 Q N 2.468 122.362 119.800 0.158 0.000 2.315 340 Q HA 0.635 4.975 4.340 0.000 0.000 0.273 340 Q C -1.548 174.532 176.000 0.132 0.000 1.053 340 Q CA -0.545 55.298 55.803 0.067 0.000 0.817 340 Q CB 3.141 31.924 28.738 0.074 0.000 1.326 340 Q HN 0.776 nan 8.270 nan 0.000 0.423 341 I N 3.204 123.812 120.570 0.064 0.000 2.404 341 I HA 0.646 4.816 4.170 0.000 0.000 0.293 341 I C -1.026 175.030 176.117 -0.102 0.000 0.992 341 I CA -1.149 60.097 61.300 -0.090 0.000 1.149 341 I CB 0.782 38.747 38.000 -0.059 0.000 1.315 341 I HN 0.665 nan 8.210 nan 0.000 0.446 342 Y N 2.858 122.998 120.300 -0.267 0.000 2.558 342 Y HA 0.420 4.970 4.550 0.000 0.000 0.333 342 Y C -0.307 175.418 175.900 -0.292 0.000 1.125 342 Y CA -0.937 56.983 58.100 -0.301 0.000 1.039 342 Y CB 1.072 39.379 38.460 -0.256 0.000 1.331 342 Y HN 0.487 nan 8.280 nan 0.000 0.456 343 Q N 0.899 120.579 119.800 -0.201 0.000 2.287 343 Q HA 0.233 4.573 4.340 0.000 0.000 0.201 343 Q C -0.552 175.462 176.000 0.023 0.000 0.946 343 Q CA 0.575 56.262 55.803 -0.193 0.000 0.868 343 Q CB 0.772 29.373 28.738 -0.229 0.000 0.967 343 Q HN 0.723 nan 8.270 nan 0.000 0.516 344 E N 1.992 122.227 120.200 0.058 0.000 2.187 344 E HA 0.262 4.612 4.350 0.000 0.000 0.268 344 E C -2.561 174.067 176.600 0.048 0.000 0.896 344 E CA -2.481 53.986 56.400 0.112 0.000 0.766 344 E CB 1.838 31.614 29.700 0.126 0.000 1.142 344 E HN 0.015 nan 8.360 nan 0.000 0.408 345 P HA -0.125 nan 4.420 nan 0.000 0.260 345 P C -0.315 176.797 177.300 -0.314 0.000 1.172 345 P CA 0.670 63.469 63.100 -0.503 0.000 0.760 345 P CB 0.118 31.604 31.700 -0.356 0.000 0.773 346 F N 0.501 120.238 119.950 -0.356 0.000 2.544 346 F HA -0.184 4.343 4.527 0.000 0.000 0.389 346 F C 0.724 176.360 175.800 -0.274 0.000 0.588 346 F CA 0.984 58.794 58.000 -0.317 0.000 1.461 346 F CB -1.936 36.885 39.000 -0.299 0.000 1.995 346 F HN 0.371 nan 8.300 nan 0.000 0.282 347 K N 1.188 121.508 120.400 -0.133 0.000 2.724 347 K HA 0.253 4.573 4.320 0.000 0.000 0.198 347 K C -0.207 176.298 176.600 -0.158 0.000 1.099 347 K CA -0.516 55.695 56.287 -0.126 0.000 1.025 347 K CB 0.209 32.657 32.500 -0.087 0.000 1.509 347 K HN 0.010 nan 8.250 nan 0.000 0.564 348 N N 2.638 121.248 118.700 -0.150 0.000 2.429 348 N HA -0.017 4.723 4.740 0.000 0.000 0.271 348 N C 1.100 176.547 175.510 -0.104 0.000 1.272 348 N CA 0.261 53.248 53.050 -0.104 0.000 0.921 348 N CB 0.712 39.146 38.487 -0.088 0.000 1.128 348 N HN 0.346 nan 8.380 nan 0.000 0.481 349 L N 1.268 122.395 121.223 -0.161 0.000 2.201 349 L HA -0.037 4.303 4.340 0.000 0.000 0.212 349 L C 1.075 177.992 176.870 0.078 0.000 1.105 349 L CA 1.086 55.821 54.840 -0.174 0.000 0.775 349 L CB -0.084 41.590 42.059 -0.641 0.000 0.913 349 L HN 0.517 nan 8.230 nan 0.000 0.440 350 K N -0.558 119.873 120.400 0.051 0.000 2.598 350 K HA 0.293 4.613 4.320 0.000 0.000 0.271 350 K C -1.226 175.346 176.600 -0.047 0.000 0.947 350 K CA -0.448 55.879 56.287 0.068 0.000 0.854 350 K CB 1.880 34.487 32.500 0.178 0.000 1.401 350 K HN -0.069 nan 8.250 nan 0.000 0.415 351 T N -0.669 113.803 114.554 -0.137 0.000 2.906 351 T HA 0.908 5.258 4.350 0.000 0.000 0.295 351 T C -0.105 174.285 174.700 -0.516 0.000 1.075 351 T CA -0.355 61.565 62.100 -0.300 0.000 1.005 351 T CB 1.983 70.756 68.868 -0.158 0.000 1.136 351 T HN 0.776 nan 8.240 nan 0.000 0.498 352 G N 0.145 108.397 108.800 -0.914 0.000 2.619 352 G HA2 0.627 4.587 3.960 0.000 0.000 0.305 352 G HA3 0.627 4.587 3.960 0.000 0.000 0.305 352 G C -2.003 172.536 174.900 -0.601 0.000 1.330 352 G CA -1.020 43.559 45.100 -0.867 0.000 0.789 352 G HN 0.829 nan 8.290 nan 0.000 0.487 353 K N 0.178 120.415 120.400 -0.271 0.000 2.695 353 K HA 0.441 4.761 4.320 0.000 0.000 0.255 353 K C -1.840 174.842 176.600 0.137 0.000 1.016 353 K CA -0.660 55.631 56.287 0.006 0.000 0.928 353 K CB 1.240 33.759 32.500 0.031 0.000 1.235 353 K HN 0.383 nan 8.250 nan 0.000 0.467 354 Y N 1.397 121.905 120.300 0.347 0.000 2.327 354 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 354 Y C 0.332 176.400 175.900 0.279 0.000 1.035 354 Y CA -0.740 57.518 58.100 0.263 0.000 1.165 354 Y CB 2.043 40.617 38.460 0.190 0.000 1.181 354 Y HN 0.610 nan 8.280 nan 0.000 0.494 355 A N 3.019 126.070 122.820 0.384 0.000 2.842 355 A HA 0.635 4.955 4.320 0.000 0.000 0.339 355 A C 0.410 178.121 177.584 0.211 0.000 1.177 355 A CA -0.791 51.410 52.037 0.274 0.000 0.797 355 A CB -0.320 18.792 19.000 0.186 0.000 1.094 355 A HN 0.774 nan 8.150 nan 0.000 0.474 356 R N 1.358 121.993 120.500 0.225 0.000 2.893 356 R HA 0.570 4.910 4.340 0.000 0.000 0.243 356 R C 0.478 176.846 176.300 0.114 0.000 1.481 356 R CA 0.404 56.584 56.100 0.134 0.000 1.250 356 R CB -1.000 29.363 30.300 0.105 0.000 1.213 356 R HN 1.705 nan 8.270 nan 0.000 0.609 357 M N 1.550 121.202 119.600 0.087 0.000 2.842 357 M HA 0.497 4.977 4.480 0.000 0.000 0.314 357 M C 1.004 177.329 176.300 0.042 0.000 1.646 357 M CA 0.345 55.683 55.300 0.062 0.000 1.484 357 M CB -1.306 31.324 32.600 0.050 0.000 1.727 357 M HN 1.036 nan 8.290 nan 0.000 0.468 358 R N 2.794 123.319 120.500 0.042 0.000 2.755 358 R HA 0.586 4.926 4.340 0.000 0.000 0.268 358 R C 1.385 177.692 176.300 0.011 0.000 1.295 358 R CA 0.113 56.225 56.100 0.020 0.000 1.379 358 R CB -0.985 29.324 30.300 0.015 0.000 1.170 358 R HN 1.572 nan 8.270 nan 0.000 0.584 359 G N 0.263 109.068 108.800 0.008 0.000 2.505 359 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 359 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 359 G C 1.436 176.334 174.900 -0.004 0.000 1.145 359 G CA 1.665 46.767 45.100 0.003 0.000 0.761 359 G HN 0.986 nan 8.290 nan 0.000 0.571 360 A N -1.763 121.052 122.820 -0.008 0.000 2.074 360 A HA 0.435 4.755 4.320 0.000 0.000 0.200 360 A C 1.765 179.337 177.584 -0.021 0.000 1.335 360 A CA 1.108 53.137 52.037 -0.014 0.000 0.922 360 A CB -0.246 18.747 19.000 -0.013 0.000 0.972 360 A HN 0.798 nan 8.150 nan 0.000 0.475 361 H N 0.408 119.466 119.070 -0.021 0.000 3.109 361 H HA 0.520 5.076 4.556 0.000 0.000 0.298 361 H C 1.029 176.328 175.328 -0.048 0.000 1.248 361 H CA 0.942 56.969 56.048 -0.036 0.000 1.204 361 H CB -1.595 28.147 29.762 -0.033 0.000 1.367 361 H HN 0.581 nan 8.280 nan 0.000 0.592 362 T N -0.255 114.277 114.554 -0.037 0.000 3.473 362 T HA 0.280 4.630 4.350 0.000 0.000 0.247 362 T C 1.165 175.836 174.700 -0.047 0.000 1.010 362 T CA 0.307 62.395 62.100 -0.020 0.000 0.940 362 T CB -1.744 67.118 68.868 -0.010 0.000 1.068 362 T HN 0.973 nan 8.240 nan 0.000 0.604 363 N N 1.750 120.381 118.700 -0.115 0.000 2.466 363 N HA 0.246 4.986 4.740 0.000 0.000 0.263 363 N C 1.002 176.439 175.510 -0.121 0.000 1.178 363 N CA -0.233 52.715 53.050 -0.169 0.000 0.983 363 N CB -0.275 38.018 38.487 -0.324 0.000 1.331 363 N HN 0.363 nan 8.380 nan 0.000 0.500 364 D N 0.837 121.251 120.400 0.023 0.000 2.248 364 D HA -0.203 4.437 4.640 0.000 0.000 0.189 364 D C 2.112 178.479 176.300 0.111 0.000 1.011 364 D CA 1.569 55.690 54.000 0.203 0.000 0.868 364 D CB -0.216 40.747 40.800 0.270 0.000 0.931 364 D HN 0.415 nan 8.370 nan 0.000 0.449 365 V N 0.989 120.937 119.914 0.055 0.000 2.231 365 V HA -0.328 3.792 4.120 0.000 0.000 0.250 365 V C 2.548 178.554 176.094 -0.147 0.000 1.058 365 V CA 2.371 64.712 62.300 0.068 0.000 1.022 365 V CB -0.527 31.389 31.823 0.155 0.000 0.640 365 V HN 0.272 nan 8.190 nan 0.000 0.445 366 K N -0.740 119.272 120.400 -0.646 0.000 2.074 366 K HA -0.283 4.037 4.320 0.000 0.000 0.209 366 K C 2.212 178.610 176.600 -0.337 0.000 1.048 366 K CA 2.117 57.829 56.287 -0.958 0.000 0.926 366 K CB -0.164 31.619 32.500 -1.194 0.000 0.713 366 K HN 0.608 nan 8.250 nan 0.000 0.444 367 Q N 0.288 119.962 119.800 -0.211 0.000 1.967 367 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 367 Q C 2.216 178.001 176.000 -0.358 0.000 0.985 367 Q CA 1.441 57.145 55.803 -0.164 0.000 0.839 367 Q CB -0.308 28.479 28.738 0.081 0.000 0.906 367 Q HN 0.259 nan 8.270 nan 0.000 0.423 368 L N 0.982 121.918 121.223 -0.478 0.000 2.051 368 L HA -0.244 4.096 4.340 0.000 0.000 0.214 368 L C 2.150 178.942 176.870 -0.129 0.000 1.076 368 L CA 2.124 56.594 54.840 -0.617 0.000 0.758 368 L CB -1.014 40.879 42.059 -0.277 0.000 0.890 368 L HN 0.196 nan 8.230 nan 0.000 0.433 369 T N -0.424 114.223 114.554 0.156 0.000 2.652 369 T HA -0.207 4.143 4.350 0.000 0.000 0.267 369 T C 1.666 176.426 174.700 0.099 0.000 1.039 369 T CA 1.848 64.165 62.100 0.361 0.000 1.153 369 T CB -0.254 68.832 68.868 0.364 0.000 0.863 369 T HN 0.512 nan 8.240 nan 0.000 0.428 370 E N 0.962 121.128 120.200 -0.057 0.000 2.160 370 E HA -0.095 4.255 4.350 0.000 0.000 0.195 370 E C 2.477 178.950 176.600 -0.212 0.000 0.991 370 E CA 0.889 57.198 56.400 -0.151 0.000 0.810 370 E CB -0.219 29.381 29.700 -0.167 0.000 0.742 370 E HN 0.484 nan 8.360 nan 0.000 0.466 371 A N 0.995 123.680 122.820 -0.226 0.000 1.858 371 A HA -0.160 4.160 4.320 0.000 0.000 0.216 371 A C 2.529 180.073 177.584 -0.068 0.000 1.190 371 A CA 1.249 53.174 52.037 -0.187 0.000 0.617 371 A CB -0.861 17.982 19.000 -0.261 0.000 0.827 371 A HN 0.132 nan 8.150 nan 0.000 0.443 372 V N 0.195 120.066 119.914 -0.072 0.000 2.252 372 V HA -0.376 3.744 4.120 0.000 0.000 0.249 372 V C 2.738 178.845 176.094 0.023 0.000 1.056 372 V CA 2.554 64.761 62.300 -0.155 0.000 1.022 372 V CB -0.887 30.812 31.823 -0.207 0.000 0.641 372 V HN 0.690 nan 8.190 nan 0.000 0.445 373 Q N -0.721 119.104 119.800 0.042 0.000 2.119 373 Q HA -0.244 4.096 4.340 0.000 0.000 0.201 373 Q C 2.328 178.401 176.000 0.121 0.000 0.972 373 Q CA 1.614 57.479 55.803 0.103 0.000 0.847 373 Q CB -0.200 28.413 28.738 -0.209 0.000 0.903 373 Q HN 0.550 nan 8.270 nan 0.000 0.433 374 K N 0.732 121.099 120.400 -0.055 0.000 2.217 374 K HA -0.050 4.270 4.320 0.000 0.000 0.202 374 K C 1.812 178.453 176.600 0.068 0.000 1.051 374 K CA 0.572 56.800 56.287 -0.098 0.000 0.952 374 K CB 0.152 32.326 32.500 -0.544 0.000 0.736 374 K HN 0.148 nan 8.250 nan 0.000 0.453 375 I N 0.643 121.288 120.570 0.124 0.000 2.353 375 I HA -0.223 3.947 4.170 0.000 0.000 0.248 375 I C 2.474 178.650 176.117 0.097 0.000 1.119 375 I CA 1.449 62.771 61.300 0.038 0.000 1.417 375 I CB -0.457 37.507 38.000 -0.060 0.000 1.078 375 I HN 0.321 nan 8.210 nan 0.000 0.421 376 T N -1.488 113.190 114.554 0.205 0.000 2.867 376 T HA -0.145 4.205 4.350 0.000 0.000 0.268 376 T C 1.936 176.603 174.700 -0.055 0.000 1.057 376 T CA 1.694 63.815 62.100 0.036 0.000 1.136 376 T CB -0.876 67.897 68.868 -0.159 0.000 0.874 376 T HN 0.446 nan 8.240 nan 0.000 0.466 377 T N 0.482 115.103 114.554 0.111 0.000 2.788 377 T HA -0.057 4.293 4.350 0.000 0.000 0.268 377 T C 1.813 176.571 174.700 0.097 0.000 1.044 377 T CA 1.319 63.538 62.100 0.198 0.000 1.139 377 T CB -0.527 68.567 68.868 0.378 0.000 0.867 377 T HN 0.571 nan 8.240 nan 0.000 0.454 378 E N 1.716 121.931 120.200 0.026 0.000 2.058 378 E HA -0.142 4.208 4.350 0.000 0.000 0.194 378 E C 2.722 179.241 176.600 -0.134 0.000 0.997 378 E CA 1.661 58.017 56.400 -0.074 0.000 0.801 378 E CB -0.273 29.285 29.700 -0.237 0.000 0.746 378 E HN 0.773 nan 8.360 nan 0.000 0.450 379 S N 1.027 116.657 115.700 -0.118 0.000 2.383 379 S HA -0.134 4.336 4.470 0.000 0.000 0.227 379 S C 2.114 176.564 174.600 -0.250 0.000 1.026 379 S CA 0.679 58.791 58.200 -0.147 0.000 0.981 379 S CB -0.495 62.749 63.200 0.075 0.000 0.818 379 S HN 0.159 nan 8.310 nan 0.000 0.472 380 I N 1.567 121.977 120.570 -0.267 0.000 2.127 380 I HA -0.160 4.010 4.170 0.000 0.000 0.241 380 I C 2.406 178.352 176.117 -0.285 0.000 1.075 380 I CA 1.262 62.330 61.300 -0.387 0.000 1.334 380 I CB -0.614 37.014 38.000 -0.620 0.000 1.040 380 I HN 0.195 nan 8.210 nan 0.000 0.405 381 V N 1.003 120.775 119.914 -0.236 0.000 2.568 381 V HA -0.252 3.868 4.120 0.000 0.000 0.253 381 V C 1.940 177.937 176.094 -0.162 0.000 1.072 381 V CA 1.694 63.921 62.300 -0.121 0.000 1.084 381 V CB -0.382 31.502 31.823 0.101 0.000 0.676 381 V HN 0.323 nan 8.190 nan 0.000 0.469 382 I N -2.014 118.300 120.570 -0.427 0.000 4.056 382 I HA -0.018 4.152 4.170 0.000 0.000 0.232 382 I C 2.118 177.598 176.117 -1.062 0.000 1.031 382 I CA 0.840 61.658 61.300 -0.804 0.000 1.571 382 I CB -0.412 36.770 38.000 -1.364 0.000 1.470 382 I HN 0.238 nan 8.210 nan 0.000 0.463 383 W N 1.230 122.181 121.300 -0.582 0.000 2.595 383 W HA 0.224 4.884 4.660 0.000 0.000 0.257 383 W C 1.490 177.597 176.519 -0.687 0.000 1.267 383 W CA 0.523 57.375 57.345 -0.822 0.000 1.300 383 W CB -0.541 28.263 29.460 -1.093 0.000 1.120 383 W HN 0.422 nan 8.180 nan 0.000 0.618 384 G N 1.078 109.598 108.800 -0.466 0.000 2.182 384 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 384 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 384 G C -0.097 174.934 174.900 0.218 0.000 1.042 384 G CA 0.000 45.077 45.100 -0.040 0.000 0.775 384 G HN 0.315 nan 8.290 nan 0.000 0.501 385 K N -0.280 120.163 120.400 0.071 0.000 2.546 385 K HA 0.518 4.838 4.320 0.000 0.000 0.264 385 K C -0.135 176.446 176.600 -0.032 0.000 0.937 385 K CA -0.422 55.945 56.287 0.133 0.000 0.833 385 K CB 1.639 34.215 32.500 0.125 0.000 1.378 385 K HN 0.271 nan 8.250 nan 0.000 0.432 386 T N 0.271 114.803 114.554 -0.036 0.000 2.780 386 T HA 0.333 4.683 4.350 0.000 0.000 0.294 386 T C -2.361 172.301 174.700 -0.063 0.000 0.949 386 T CA -1.712 60.317 62.100 -0.117 0.000 1.074 386 T CB 0.727 69.497 68.868 -0.163 0.000 0.910 386 T HN 0.120 nan 8.240 nan 0.000 0.501 387 P HA 0.224 nan 4.420 nan 0.000 0.271 387 P C -0.411 176.772 177.300 -0.196 0.000 1.244 387 P CA -0.606 62.334 63.100 -0.268 0.000 0.793 387 P CB 0.477 31.852 31.700 -0.543 0.000 0.984 388 K N 1.224 121.477 120.400 -0.244 0.000 2.293 388 K HA 0.383 4.703 4.320 0.000 0.000 0.267 388 K C -0.704 175.795 176.600 -0.167 0.000 1.010 388 K CA -0.358 55.868 56.287 -0.102 0.000 0.875 388 K CB 0.453 32.882 32.500 -0.119 0.000 1.106 388 K HN 0.292 nan 8.250 nan 0.000 0.450 389 F N 1.836 121.736 119.950 -0.084 0.000 2.375 389 F HA 0.254 4.781 4.527 0.000 0.000 0.333 389 F C 0.807 176.545 175.800 -0.103 0.000 1.104 389 F CA -0.517 57.437 58.000 -0.077 0.000 1.149 389 F CB 0.882 39.855 39.000 -0.046 0.000 1.190 389 F HN 0.145 nan 8.300 nan 0.000 0.533 390 K N 4.222 124.676 120.400 0.089 0.000 2.423 390 K HA 0.372 4.692 4.320 0.000 0.000 0.234 390 K C -1.042 175.594 176.600 0.059 0.000 1.051 390 K CA -0.294 56.015 56.287 0.036 0.000 1.021 390 K CB 0.691 33.216 32.500 0.042 0.000 1.474 390 K HN 0.485 nan 8.250 nan 0.000 0.474 391 L N 4.651 125.865 121.223 -0.016 0.000 2.410 391 L HA 0.161 4.501 4.340 0.000 0.000 0.273 391 L C -1.671 175.256 176.870 0.096 0.000 1.152 391 L CA -1.627 53.189 54.840 -0.039 0.000 0.855 391 L CB 0.212 42.093 42.059 -0.298 0.000 1.129 391 L HN 0.270 nan 8.230 nan 0.000 0.463 392 P HA 0.294 nan 4.420 nan 0.000 0.232 392 P C -0.588 176.809 177.300 0.162 0.000 1.814 392 P CA 0.204 63.402 63.100 0.164 0.000 1.085 392 P CB 0.803 32.644 31.700 0.236 0.000 1.901 393 I N 0.252 120.892 120.570 0.116 0.000 2.951 393 I HA 0.178 4.348 4.170 0.000 0.000 0.304 393 I C -1.651 174.438 176.117 -0.047 0.000 1.550 393 I CA -0.816 60.525 61.300 0.069 0.000 0.947 393 I CB 2.262 40.324 38.000 0.102 0.000 1.351 393 I HN -0.116 nan 8.210 nan 0.000 0.548 394 Q N 3.947 123.699 119.800 -0.080 0.000 2.267 394 Q HA 0.205 4.545 4.340 0.000 0.000 0.255 394 Q C 0.431 176.179 176.000 -0.420 0.000 0.923 394 Q CA -0.174 55.537 55.803 -0.153 0.000 0.925 394 Q CB 1.747 30.456 28.738 -0.048 0.000 1.195 394 Q HN 0.608 nan 8.270 nan 0.000 0.417 395 K N 2.835 122.884 120.400 -0.586 0.000 2.052 395 K HA -0.271 4.049 4.320 0.000 0.000 0.215 395 K C 1.113 177.478 176.600 -0.391 0.000 1.053 395 K CA 1.816 57.588 56.287 -0.859 0.000 0.934 395 K CB 0.321 32.762 32.500 -0.099 0.000 0.717 395 K HN 0.475 nan 8.250 nan 0.000 0.450 396 E N 0.044 120.133 120.200 -0.185 0.000 2.065 396 E HA -0.203 4.147 4.350 0.000 0.000 0.201 396 E C 2.137 178.654 176.600 -0.138 0.000 1.016 396 E CA 2.029 58.359 56.400 -0.116 0.000 0.818 396 E CB -0.817 28.849 29.700 -0.058 0.000 0.749 396 E HN 0.457 nan 8.360 nan 0.000 0.453 397 T N 1.118 115.625 114.554 -0.078 0.000 2.701 397 T HA -0.146 4.204 4.350 0.000 0.000 0.263 397 T C 1.401 176.107 174.700 0.009 0.000 1.040 397 T CA 1.110 63.237 62.100 0.046 0.000 1.147 397 T CB -0.445 68.510 68.868 0.145 0.000 0.865 397 T HN 0.396 nan 8.240 nan 0.000 0.426 398 W N 2.340 123.489 121.300 -0.251 0.000 2.350 398 W HA -0.101 4.559 4.660 0.000 0.000 0.289 398 W C 1.586 178.006 176.519 -0.165 0.000 1.215 398 W CA 1.177 58.376 57.345 -0.244 0.000 1.236 398 W CB -0.108 29.012 29.460 -0.567 0.000 1.130 398 W HN 0.452 nan 8.180 nan 0.000 0.541 399 E N -0.798 119.307 120.200 -0.159 0.000 2.285 399 E HA -0.136 4.214 4.350 0.000 0.000 0.194 399 E C 2.002 178.355 176.600 -0.412 0.000 0.997 399 E CA 1.730 58.019 56.400 -0.184 0.000 0.845 399 E CB -0.145 29.501 29.700 -0.089 0.000 0.782 399 E HN 0.243 nan 8.360 nan 0.000 0.491 400 T N -3.010 111.188 114.554 -0.593 0.000 3.065 400 T HA -0.004 4.346 4.350 0.000 0.000 0.252 400 T C 1.147 175.085 174.700 -1.269 0.000 1.099 400 T CA -0.029 61.469 62.100 -1.003 0.000 1.063 400 T CB -0.193 67.916 68.868 -1.265 0.000 0.948 400 T HN 0.273 nan 8.240 nan 0.000 0.506 401 W N -1.136 119.996 121.300 -0.280 0.000 2.782 401 W HA 0.384 5.044 4.660 0.000 0.000 0.268 401 W C 1.602 177.851 176.519 -0.449 0.000 1.043 401 W CA -1.428 55.738 57.345 -0.297 0.000 1.387 401 W CB -0.366 29.046 29.460 -0.079 0.000 0.904 401 W HN 0.206 nan 8.180 nan 0.000 0.625 402 W N 3.113 124.093 121.300 -0.533 0.000 2.277 402 W HA -0.379 4.281 4.660 0.000 0.000 0.327 402 W C 2.178 178.551 176.519 -0.242 0.000 1.284 402 W CA 3.976 60.898 57.345 -0.705 0.000 1.277 402 W CB -1.306 27.287 29.460 -1.444 0.000 1.141 402 W HN -0.084 nan 8.180 nan 0.000 0.482 403 T N -1.292 112.445 114.554 -1.362 0.000 2.803 403 T HA -0.250 4.100 4.350 0.000 0.000 0.269 403 T C 1.503 175.962 174.700 -0.403 0.000 1.052 403 T CA 1.647 63.157 62.100 -0.983 0.000 1.136 403 T CB -0.700 67.613 68.868 -0.925 0.000 0.864 403 T HN 0.287 nan 8.240 nan 0.000 0.467 404 E N 0.964 120.839 120.200 -0.541 0.000 2.209 404 E HA -0.102 4.248 4.350 0.000 0.000 0.196 404 E C 1.305 177.518 176.600 -0.645 0.000 0.993 404 E CA 1.215 57.241 56.400 -0.623 0.000 0.819 404 E CB -0.256 28.894 29.700 -0.916 0.000 0.745 404 E HN 0.820 nan 8.360 nan 0.000 0.477 405 Y N -2.274 118.049 120.300 0.038 0.000 2.430 405 Y HA 0.144 4.694 4.550 0.000 0.000 0.248 405 Y C 0.926 176.887 175.900 0.102 0.000 1.108 405 Y CA -1.114 57.017 58.100 0.052 0.000 1.264 405 Y CB -0.141 38.342 38.460 0.038 0.000 1.172 405 Y HN 0.017 nan 8.280 nan 0.000 0.520 406 W N 3.752 125.127 121.300 0.124 0.000 2.322 406 W HA 0.017 4.677 4.660 0.000 0.000 0.328 406 W C 0.093 176.683 176.519 0.117 0.000 1.395 406 W CA 0.820 58.301 57.345 0.228 0.000 1.267 406 W CB 0.922 30.619 29.460 0.395 0.000 1.259 406 W HN 0.183 nan 8.180 nan 0.000 0.560 407 Q N 3.658 123.197 119.800 -0.436 0.000 2.189 407 Q HA 0.182 4.522 4.340 0.000 0.000 0.223 407 Q C 0.455 176.239 176.000 -0.360 0.000 0.828 407 Q CA -0.001 55.635 55.803 -0.279 0.000 0.967 407 Q CB 0.803 29.397 28.738 -0.239 0.000 1.139 407 Q HN 0.449 nan 8.270 nan 0.000 0.497 408 A N 0.842 123.284 122.820 -0.629 0.000 2.302 408 A HA 0.348 4.668 4.320 0.000 0.000 0.285 408 A C 1.398 178.852 177.584 -0.216 0.000 1.105 408 A CA 0.247 51.930 52.037 -0.590 0.000 0.816 408 A CB 0.480 18.730 19.000 -1.250 0.000 1.067 408 A HN 0.252 nan 8.150 nan 0.000 0.489 409 T N -0.875 113.441 114.554 -0.395 0.000 2.915 409 T HA -0.043 4.307 4.350 0.000 0.000 0.269 409 T C 0.721 175.447 174.700 0.043 0.000 1.071 409 T CA 1.072 63.086 62.100 -0.143 0.000 1.132 409 T CB -0.458 68.342 68.868 -0.113 0.000 0.878 409 T HN 0.742 nan 8.240 nan 0.000 0.479 410 W N 0.209 121.757 121.300 0.413 0.000 2.941 410 W HA 0.741 5.401 4.660 0.000 0.000 0.352 410 W C -1.099 175.759 176.519 0.565 0.000 1.368 410 W CA -1.731 55.874 57.345 0.433 0.000 1.232 410 W CB 0.851 30.561 29.460 0.417 0.000 1.586 410 W HN -0.100 nan 8.180 nan 0.000 0.649 411 I N 2.593 123.703 120.570 0.899 0.000 2.590 411 I HA 0.134 4.304 4.170 0.000 0.000 0.283 411 I C -2.207 173.987 176.117 0.129 0.000 1.154 411 I CA -1.962 59.606 61.300 0.447 0.000 1.067 411 I CB 2.028 40.074 38.000 0.076 0.000 1.243 411 I HN -0.016 nan 8.210 nan 0.000 0.451 412 P HA 0.164 nan 4.420 nan 0.000 0.272 412 P C -0.557 176.566 177.300 -0.296 0.000 1.240 412 P CA -0.129 62.971 63.100 0.000 0.000 0.791 412 P CB 1.030 32.845 31.700 0.192 0.000 0.978 413 E N 0.282 120.364 120.200 -0.197 0.000 2.366 413 E HA 0.275 4.625 4.350 0.000 0.000 0.266 413 E C -0.775 175.692 176.600 -0.222 0.000 1.051 413 E CA 0.001 56.185 56.400 -0.361 0.000 0.884 413 E CB 0.381 29.963 29.700 -0.197 0.000 1.006 413 E HN 0.437 nan 8.360 nan 0.000 0.417 414 W N 1.037 122.181 121.300 -0.261 0.000 3.217 414 W HA 0.454 5.114 4.660 0.000 0.000 0.323 414 W C -1.307 174.845 176.519 -0.611 0.000 1.216 414 W CA -1.072 56.031 57.345 -0.404 0.000 1.194 414 W CB 0.442 29.557 29.460 -0.575 0.000 1.397 414 W HN 0.354 nan 8.180 nan 0.000 0.537 415 E N 2.427 122.466 120.200 -0.269 0.000 2.224 415 E HA 0.490 4.840 4.350 0.000 0.000 0.265 415 E C -1.592 174.772 176.600 -0.392 0.000 0.878 415 E CA -0.763 55.422 56.400 -0.358 0.000 0.759 415 E CB 1.301 30.919 29.700 -0.137 0.000 1.164 415 E HN 0.282 nan 8.360 nan 0.000 0.414 416 F N 3.119 123.067 119.950 -0.004 0.000 2.399 416 F HA 0.353 4.880 4.527 0.000 0.000 0.342 416 F C 0.703 176.503 175.800 -0.000 0.000 1.106 416 F CA -0.381 57.593 58.000 -0.044 0.000 1.196 416 F CB 1.203 40.184 39.000 -0.033 0.000 1.163 416 F HN 0.313 nan 8.300 nan 0.000 0.547 417 V N -0.443 119.589 119.914 0.197 0.000 3.112 417 V HA 0.627 4.747 4.120 0.000 0.000 0.310 417 V C -1.329 174.832 176.094 0.111 0.000 1.364 417 V CA -1.129 61.246 62.300 0.126 0.000 1.058 417 V CB 2.486 34.366 31.823 0.095 0.000 1.079 417 V HN 0.619 nan 8.190 nan 0.000 0.463 418 N N 1.949 120.701 118.700 0.086 0.000 2.623 418 N HA 0.378 5.118 4.740 0.000 0.000 0.256 418 N C -0.403 175.144 175.510 0.062 0.000 1.045 418 N CA -0.088 53.005 53.050 0.072 0.000 0.863 418 N CB 1.586 40.108 38.487 0.058 0.000 1.182 418 N HN 1.056 nan 8.380 nan 0.000 0.523 419 T N 0.561 115.155 114.554 0.066 0.000 2.902 419 T HA 0.184 4.534 4.350 0.000 0.000 0.301 419 T C -1.181 173.534 174.700 0.026 0.000 1.012 419 T CA -0.692 61.439 62.100 0.052 0.000 1.151 419 T CB 0.663 69.568 68.868 0.061 0.000 0.946 419 T HN 0.310 nan 8.240 nan 0.000 0.542 420 P HA 0.333 nan 4.420 nan 0.000 0.333 420 P C -1.884 175.395 177.300 -0.035 0.000 1.315 420 P CA -1.156 61.941 63.100 -0.005 0.000 0.746 420 P CB -0.347 31.354 31.700 0.001 0.000 1.575 421 P HA 0.048 nan 4.420 nan 0.000 0.269 421 P C 1.682 178.885 177.300 -0.162 0.000 1.376 421 P CA 0.325 63.366 63.100 -0.099 0.000 0.775 421 P CB -0.933 30.707 31.700 -0.100 0.000 1.345 422 L N -0.367 120.768 121.223 -0.147 0.000 2.191 422 L HA -0.080 4.260 4.340 0.000 0.000 0.212 422 L C 2.990 179.776 176.870 -0.141 0.000 1.103 422 L CA 2.257 56.984 54.840 -0.188 0.000 0.769 422 L CB -2.061 39.950 42.059 -0.080 0.000 0.908 422 L HN 0.133 nan 8.230 nan 0.000 0.438 423 V N 0.032 119.892 119.914 -0.089 0.000 2.277 423 V HA -0.323 3.797 4.120 0.000 0.000 0.253 423 V C 2.909 178.950 176.094 -0.089 0.000 1.067 423 V CA 4.997 67.254 62.300 -0.072 0.000 1.047 423 V CB -1.522 30.260 31.823 -0.068 0.000 0.649 423 V HN 0.737 nan 8.190 nan 0.000 0.447 424 K N -0.586 119.746 120.400 -0.112 0.000 2.031 424 K HA 0.269 4.589 4.320 0.000 0.000 0.205 424 K C 2.515 179.021 176.600 -0.157 0.000 1.049 424 K CA 2.385 58.604 56.287 -0.113 0.000 0.939 424 K CB -1.671 30.764 32.500 -0.108 0.000 0.717 424 K HN 1.573 nan 8.250 nan 0.000 0.438 425 L N -2.580 118.476 121.223 -0.277 0.000 2.450 425 L HA 0.285 4.625 4.340 0.000 0.000 0.225 425 L C 1.617 178.287 176.870 -0.332 0.000 1.145 425 L CA 1.996 56.523 54.840 -0.520 0.000 0.801 425 L CB -2.117 39.360 42.059 -0.970 0.000 0.924 425 L HN 1.254 nan 8.230 nan 0.000 0.447 426 W N -3.367 117.852 121.300 -0.135 0.000 3.105 426 W HA 0.624 5.284 4.660 0.000 0.000 0.295 426 W C -0.973 175.544 176.519 -0.002 0.000 1.099 426 W CA -0.746 56.601 57.345 0.002 0.000 1.184 426 W CB -0.993 28.528 29.460 0.101 0.000 0.909 426 W HN 1.482 nan 8.180 nan 0.000 0.315 427 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 427 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 427 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 427 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758