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 1jkh_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWXXXXXX XHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVICQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGX XXXXXXXXXX XXXXXXXXEL 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 LWYQ 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 0.000 176.143 176.117 0.043 0.000 1.063 5 I CA 0.000 61.326 61.300 0.044 0.000 1.566 5 I CB 0.000 38.024 38.000 0.040 0.000 1.214 6 E N 3.517 123.742 120.200 0.041 0.000 2.409 6 E HA 0.517 4.869 4.350 0.003 0.000 0.257 6 E C 0.289 176.917 176.600 0.048 0.000 1.150 6 E CA 0.682 57.106 56.400 0.040 0.000 0.942 6 E CB 0.981 30.701 29.700 0.033 0.000 0.979 6 E HN 0.466 nan 8.360 nan 0.000 0.447 7 T N -2.628 111.956 114.554 0.049 0.000 3.798 7 T HA 0.186 4.538 4.350 0.003 0.000 0.339 7 T C -0.546 174.190 174.700 0.061 0.000 0.967 7 T CA -0.866 61.270 62.100 0.059 0.000 1.046 7 T CB 0.442 69.349 68.868 0.066 0.000 1.092 7 T HN 0.272 nan 8.240 nan 0.000 0.465 8 V N 5.407 125.358 119.914 0.061 0.000 2.521 8 V HA 0.482 4.603 4.120 0.003 0.000 0.286 8 V C -2.077 174.069 176.094 0.087 0.000 1.034 8 V CA -1.705 60.635 62.300 0.067 0.000 1.045 8 V CB 0.454 32.313 31.823 0.060 0.000 0.974 8 V HN 0.816 nan 8.190 nan 0.000 0.480 9 P HA 0.178 nan 4.420 nan 0.000 0.271 9 P C -0.819 176.561 177.300 0.132 0.000 1.233 9 P CA 0.139 63.308 63.100 0.114 0.000 0.764 9 P CB 1.060 32.821 31.700 0.102 0.000 0.825 10 V N 4.911 124.912 119.914 0.145 0.000 2.581 10 V HA 0.455 4.576 4.120 0.003 0.000 0.303 10 V C 0.487 176.722 176.094 0.235 0.000 1.041 10 V CA -0.498 61.873 62.300 0.119 0.000 0.907 10 V CB 1.881 33.693 31.823 -0.019 0.000 0.994 10 V HN 0.495 nan 8.190 nan 0.000 0.442 11 K N 3.100 123.628 120.400 0.214 0.000 2.433 11 K HA 0.722 5.044 4.320 0.003 0.000 0.252 11 K C -1.334 175.437 176.600 0.285 0.000 1.015 11 K CA -0.934 55.546 56.287 0.323 0.000 0.860 11 K CB 2.399 35.004 32.500 0.174 0.000 1.359 11 K HN 0.399 nan 8.250 nan 0.000 0.452 12 L N 1.702 123.063 121.223 0.230 0.000 2.399 12 L HA 0.299 4.641 4.340 0.003 0.000 0.266 12 L C 0.202 177.068 176.870 -0.005 0.000 1.114 12 L CA -0.624 54.261 54.840 0.075 0.000 0.804 12 L CB 0.470 42.453 42.059 -0.126 0.000 1.146 12 L HN 0.372 nan 8.230 nan 0.000 0.451 13 K N 2.297 122.672 120.400 -0.042 0.000 2.511 13 K HA 0.023 4.345 4.320 0.003 0.000 0.280 13 K C -2.241 174.332 176.600 -0.044 0.000 1.008 13 K CA -1.260 54.990 56.287 -0.060 0.000 1.050 13 K CB -0.211 32.248 32.500 -0.068 0.000 0.889 13 K HN 0.262 nan 8.250 nan 0.000 0.484 14 P HA -0.199 nan 4.420 nan 0.000 0.259 14 P C 0.690 177.977 177.300 -0.022 0.000 1.155 14 P CA 1.419 64.506 63.100 -0.022 0.000 0.759 14 P CB 0.283 31.970 31.700 -0.021 0.000 0.753 15 G N 2.034 110.826 108.800 -0.014 0.000 2.212 15 G HA2 -0.281 3.680 3.960 0.003 0.000 0.266 15 G HA3 -0.281 3.680 3.960 0.003 0.000 0.266 15 G C 0.340 175.226 174.900 -0.024 0.000 0.978 15 G CA -0.069 45.024 45.100 -0.013 0.000 0.632 15 G HN 0.424 nan 8.290 nan 0.000 0.537 16 M N 0.317 119.891 119.600 -0.044 0.000 2.227 16 M HA 0.556 5.037 4.480 0.003 0.000 0.316 16 M C 0.205 176.441 176.300 -0.107 0.000 1.144 16 M CA -0.088 55.171 55.300 -0.069 0.000 1.121 16 M CB 0.949 33.498 32.600 -0.084 0.000 1.440 16 M HN 0.275 nan 8.290 nan 0.000 0.473 17 D N -0.486 119.838 120.400 -0.126 0.000 2.493 17 D HA 0.581 5.223 4.640 0.003 0.000 0.239 17 D C -0.268 175.833 176.300 -0.332 0.000 1.049 17 D CA -0.264 53.636 54.000 -0.166 0.000 1.008 17 D CB 1.481 42.289 40.800 0.013 0.000 1.398 17 D HN 0.681 nan 8.370 nan 0.000 0.513 18 G N 0.602 109.054 108.800 -0.580 0.000 2.630 18 G HA2 0.331 4.292 3.960 0.003 0.000 0.236 18 G HA3 0.331 4.292 3.960 0.003 0.000 0.236 18 G C -2.162 172.652 174.900 -0.143 0.000 1.248 18 G CA -0.773 43.830 45.100 -0.828 0.000 0.844 18 G HN 0.459 nan 8.290 nan 0.000 0.588 19 P HA 0.246 nan 4.420 nan 0.000 0.275 19 P C -0.822 176.594 177.300 0.192 0.000 1.227 19 P CA -0.171 62.977 63.100 0.081 0.000 0.781 19 P CB 1.214 32.961 31.700 0.078 0.000 0.906 20 K N 1.921 122.407 120.400 0.143 0.000 3.163 20 K HA 0.308 4.630 4.320 0.003 0.000 0.186 20 K C -0.554 176.092 176.600 0.075 0.000 1.111 20 K CA -0.548 55.811 56.287 0.119 0.000 0.918 20 K CB 0.957 33.516 32.500 0.097 0.000 1.059 20 K HN 0.214 nan 8.250 nan 0.000 0.558 21 V N 2.538 122.495 119.914 0.072 0.000 2.498 21 V HA 0.114 4.235 4.120 0.003 0.000 0.279 21 V C 0.488 176.595 176.094 0.022 0.000 1.048 21 V CA -0.752 61.583 62.300 0.058 0.000 0.967 21 V CB 0.795 32.657 31.823 0.066 0.000 0.988 21 V HN 0.478 nan 8.190 nan 0.000 0.473 22 K N 3.345 123.764 120.400 0.031 0.000 2.237 22 K HA 0.408 4.729 4.320 0.003 0.000 0.270 22 K C -0.289 176.273 176.600 -0.064 0.000 1.015 22 K CA -0.655 55.632 56.287 0.001 0.000 0.949 22 K CB 0.927 33.447 32.500 0.034 0.000 0.976 22 K HN 0.515 nan 8.250 nan 0.000 0.472 23 Q N 2.977 122.698 119.800 -0.130 0.000 2.295 23 Q HA 0.144 4.486 4.340 0.003 0.000 0.259 23 Q C -1.368 174.528 176.000 -0.175 0.000 0.976 23 Q CA -0.382 55.239 55.803 -0.304 0.000 0.923 23 Q CB 0.350 28.944 28.738 -0.241 0.000 1.185 23 Q HN 0.595 nan 8.270 nan 0.000 0.410 24 W N 4.356 125.629 121.300 -0.045 0.000 2.129 24 W HA 0.577 5.239 4.660 0.003 0.000 0.349 24 W C -2.186 174.275 176.519 -0.097 0.000 1.279 24 W CA -2.343 54.953 57.345 -0.081 0.000 1.306 24 W CB -0.769 28.617 29.460 -0.123 0.000 1.140 24 W HN 0.501 nan 8.180 nan 0.000 0.613 25 P HA 0.180 nan 4.420 nan 0.000 0.271 25 P C -0.809 176.547 177.300 0.093 0.000 1.216 25 P CA 0.103 63.246 63.100 0.072 0.000 0.776 25 P CB 1.267 32.976 31.700 0.014 0.000 0.881 26 L N 1.598 122.833 121.223 0.021 0.000 2.303 26 L HA 0.474 4.816 4.340 0.003 0.000 0.266 26 L C 1.201 178.042 176.870 -0.048 0.000 1.011 26 L CA -0.861 53.977 54.840 -0.004 0.000 0.818 26 L CB 1.981 44.025 42.059 -0.026 0.000 1.326 26 L HN 0.393 nan 8.230 nan 0.000 0.435 27 T N -3.417 111.093 114.554 -0.074 0.000 2.882 27 T HA 0.122 4.474 4.350 0.003 0.000 0.287 27 T C 0.830 175.473 174.700 -0.095 0.000 1.014 27 T CA -0.468 61.589 62.100 -0.072 0.000 1.049 27 T CB 1.581 70.414 68.868 -0.059 0.000 1.001 27 T HN 0.745 nan 8.240 nan 0.000 0.525 28 E N 0.572 120.732 120.200 -0.067 0.000 2.048 28 E HA -0.292 4.060 4.350 0.003 0.000 0.202 28 E C 1.990 178.521 176.600 -0.114 0.000 1.021 28 E CA 1.995 58.353 56.400 -0.070 0.000 0.825 28 E CB -0.171 29.506 29.700 -0.038 0.000 0.756 28 E HN 0.938 nan 8.360 nan 0.000 0.454 29 E N 0.400 120.534 120.200 -0.111 0.000 2.086 29 E HA -0.278 4.074 4.350 0.003 0.000 0.200 29 E C 1.860 178.185 176.600 -0.459 0.000 1.012 29 E CA 1.929 58.228 56.400 -0.169 0.000 0.812 29 E CB 0.029 29.713 29.700 -0.026 0.000 0.743 29 E HN 0.149 nan 8.360 nan 0.000 0.453 30 K N -0.123 119.958 120.400 -0.531 0.000 2.217 30 K HA -0.050 4.272 4.320 0.003 0.000 0.202 30 K C 2.194 178.545 176.600 -0.414 0.000 1.051 30 K CA 1.142 56.997 56.287 -0.720 0.000 0.952 30 K CB -0.012 32.193 32.500 -0.491 0.000 0.736 30 K HN 0.293 nan 8.250 nan 0.000 0.453 31 I N 1.221 121.640 120.570 -0.251 0.000 2.193 31 I HA -0.265 3.907 4.170 0.003 0.000 0.240 31 I C 2.152 178.182 176.117 -0.144 0.000 1.084 31 I CA 1.257 62.465 61.300 -0.152 0.000 1.365 31 I CB -0.256 37.685 38.000 -0.098 0.000 1.064 31 I HN 0.083 nan 8.210 nan 0.000 0.410 32 K N 1.153 121.466 120.400 -0.146 0.000 2.034 32 K HA -0.249 4.073 4.320 0.003 0.000 0.214 32 K C 2.258 178.787 176.600 -0.118 0.000 1.051 32 K CA 1.951 58.175 56.287 -0.106 0.000 0.931 32 K CB -0.433 32.017 32.500 -0.085 0.000 0.715 32 K HN 0.341 nan 8.250 nan 0.000 0.446 33 A N 1.249 123.940 122.820 -0.216 0.000 1.948 33 A HA -0.174 4.148 4.320 0.003 0.000 0.220 33 A C 2.116 179.628 177.584 -0.121 0.000 1.177 33 A CA 1.467 53.391 52.037 -0.188 0.000 0.636 33 A CB -0.656 18.067 19.000 -0.462 0.000 0.815 33 A HN 0.215 nan 8.150 nan 0.000 0.449 34 L N -0.837 120.297 121.223 -0.148 0.000 2.217 34 L HA -0.108 4.234 4.340 0.003 0.000 0.211 34 L C 2.429 179.284 176.870 -0.025 0.000 1.107 34 L CA 0.614 55.406 54.840 -0.080 0.000 0.783 34 L CB -0.344 41.670 42.059 -0.076 0.000 0.919 34 L HN 0.253 nan 8.230 nan 0.000 0.442 35 V N -0.376 119.526 119.914 -0.020 0.000 2.379 35 V HA -0.219 3.902 4.120 0.003 0.000 0.245 35 V C 2.329 178.425 176.094 0.004 0.000 1.044 35 V CA 1.490 63.801 62.300 0.017 0.000 1.036 35 V CB -0.306 31.521 31.823 0.007 0.000 0.664 35 V HN 0.412 nan 8.190 nan 0.000 0.453 36 E N 0.145 120.337 120.200 -0.013 0.000 2.021 36 E HA -0.247 4.105 4.350 0.003 0.000 0.200 36 E C 2.206 178.793 176.600 -0.021 0.000 1.015 36 E CA 2.034 58.428 56.400 -0.010 0.000 0.824 36 E CB -0.289 29.409 29.700 -0.003 0.000 0.762 36 E HN 0.501 nan 8.360 nan 0.000 0.454 37 I N 0.894 121.447 120.570 -0.028 0.000 2.091 37 I HA -0.415 3.757 4.170 0.003 0.000 0.240 37 I C 2.696 178.760 176.117 -0.090 0.000 1.046 37 I CA 1.247 62.520 61.300 -0.046 0.000 1.306 37 I CB -0.535 37.439 38.000 -0.043 0.000 1.018 37 I HN 0.311 nan 8.210 nan 0.000 0.404 38 C N 0.064 119.293 119.300 -0.118 0.000 2.422 38 C HA -0.134 4.328 4.460 0.003 0.000 0.279 38 C C 3.002 177.859 174.990 -0.223 0.000 1.305 38 C CA 1.337 60.190 59.018 -0.276 0.000 1.757 38 C CB -1.188 26.322 27.740 -0.383 0.000 1.962 38 C HN 0.542 nan 8.230 nan 0.000 0.499 39 T N 0.298 114.812 114.554 -0.066 0.000 2.788 39 T HA -0.155 4.197 4.350 0.003 0.000 0.268 39 T C 1.881 176.558 174.700 -0.039 0.000 1.044 39 T CA 1.297 63.391 62.100 -0.010 0.000 1.139 39 T CB -0.246 68.631 68.868 0.015 0.000 0.867 39 T HN 0.517 nan 8.240 nan 0.000 0.454 40 E N 1.172 121.339 120.200 -0.055 0.000 2.017 40 E HA -0.049 4.302 4.350 0.003 0.000 0.193 40 E C 2.183 178.741 176.600 -0.070 0.000 0.997 40 E CA 1.221 57.589 56.400 -0.054 0.000 0.804 40 E CB -0.372 29.296 29.700 -0.054 0.000 0.757 40 E HN 0.526 nan 8.360 nan 0.000 0.448 41 M N 0.306 119.843 119.600 -0.104 0.000 2.346 41 M HA -0.165 4.317 4.480 0.003 0.000 0.263 41 M C 2.185 178.423 176.300 -0.103 0.000 1.064 41 M CA 1.212 56.446 55.300 -0.111 0.000 1.083 41 M CB -0.205 32.298 32.600 -0.162 0.000 1.399 41 M HN 0.094 nan 8.290 nan 0.000 0.435 42 E N 0.670 120.806 120.200 -0.107 0.000 2.076 42 E HA -0.159 4.193 4.350 0.003 0.000 0.190 42 E C 1.848 178.446 176.600 -0.004 0.000 0.979 42 E CA 0.805 57.182 56.400 -0.038 0.000 0.807 42 E CB 0.288 30.010 29.700 0.037 0.000 0.761 42 E HN 0.255 nan 8.360 nan 0.000 0.454 43 K N 0.848 121.242 120.400 -0.010 0.000 2.097 43 K HA -0.143 4.179 4.320 0.003 0.000 0.206 43 K C 1.599 178.200 176.600 0.001 0.000 1.049 43 K CA 1.253 57.539 56.287 -0.001 0.000 0.933 43 K CB -0.176 32.320 32.500 -0.007 0.000 0.717 43 K HN 0.342 nan 8.250 nan 0.000 0.442 44 E N -0.255 119.940 120.200 -0.008 0.000 2.463 44 E HA 0.083 4.435 4.350 0.003 0.000 0.191 44 E C 0.810 177.432 176.600 0.036 0.000 1.083 44 E CA 0.307 56.710 56.400 0.005 0.000 0.872 44 E CB 0.035 29.720 29.700 -0.025 0.000 0.966 44 E HN 0.424 nan 8.360 nan 0.000 0.491 45 G N 2.079 110.898 108.800 0.032 0.000 2.189 45 G HA2 -0.410 3.551 3.960 0.003 0.000 0.267 45 G HA3 -0.410 3.551 3.960 0.003 0.000 0.267 45 G C 1.014 175.952 174.900 0.063 0.000 0.975 45 G CA 0.862 45.992 45.100 0.050 0.000 0.644 45 G HN 0.301 nan 8.290 nan 0.000 0.537 46 K N -0.106 120.327 120.400 0.055 0.000 2.103 46 K HA 0.080 4.401 4.320 0.003 0.000 0.207 46 K C 1.548 178.150 176.600 0.003 0.000 1.048 46 K CA 1.636 57.969 56.287 0.078 0.000 0.930 46 K CB -0.124 32.411 32.500 0.059 0.000 0.716 46 K HN 0.836 nan 8.250 nan 0.000 0.444 47 I N -4.282 116.244 120.570 -0.073 0.000 3.264 47 I HA 0.413 4.584 4.170 0.003 0.000 0.315 47 I C -1.052 175.073 176.117 0.013 0.000 1.154 47 I CA -1.086 60.152 61.300 -0.103 0.000 0.962 47 I CB 2.579 40.393 38.000 -0.309 0.000 1.265 47 I HN -0.344 nan 8.210 nan 0.000 0.463 48 S N 0.829 116.584 115.700 0.091 0.000 2.536 48 S HA 0.414 4.886 4.470 0.003 0.000 0.271 48 S C -0.928 173.735 174.600 0.105 0.000 1.134 48 S CA -0.912 57.355 58.200 0.112 0.000 0.897 48 S CB 2.025 65.251 63.200 0.043 0.000 1.094 48 S HN 0.518 nan 8.310 nan 0.000 0.473 49 K N 2.047 122.445 120.400 -0.003 0.000 2.414 49 K HA 0.368 4.689 4.320 0.003 0.000 0.272 49 K C 0.123 176.614 176.600 -0.183 0.000 0.993 49 K CA 0.068 56.187 56.287 -0.280 0.000 0.964 49 K CB 0.216 32.520 32.500 -0.327 0.000 0.925 49 K HN 0.606 nan 8.250 nan 0.000 0.487 50 I N -2.275 118.158 120.570 -0.228 0.000 3.170 50 I HA 0.626 4.798 4.170 0.003 0.000 0.312 50 I C 0.318 176.344 176.117 -0.151 0.000 1.085 50 I CA -1.139 60.069 61.300 -0.153 0.000 0.999 50 I CB 1.790 39.711 38.000 -0.132 0.000 1.233 50 I HN 0.552 nan 8.210 nan 0.000 0.467 51 G N 0.624 109.355 108.800 -0.116 0.000 2.568 51 G HA2 0.543 4.505 3.960 0.003 0.000 0.293 51 G HA3 0.543 4.505 3.960 0.003 0.000 0.293 51 G C -1.905 172.929 174.900 -0.109 0.000 1.347 51 G CA -1.143 43.892 45.100 -0.107 0.000 1.039 51 G HN 0.609 nan 8.290 nan 0.000 0.523 52 P HA 0.002 nan 4.420 nan 0.000 0.236 52 P C 1.177 178.414 177.300 -0.105 0.000 1.177 52 P CA 0.712 63.752 63.100 -0.099 0.000 0.773 52 P CB 0.369 32.018 31.700 -0.085 0.000 0.878 53 E N 0.142 120.284 120.200 -0.097 0.000 2.338 53 E HA -0.111 4.240 4.350 0.003 0.000 0.197 53 E C 0.537 177.058 176.600 -0.132 0.000 1.007 53 E CA 0.493 56.834 56.400 -0.098 0.000 0.849 53 E CB -1.018 28.637 29.700 -0.075 0.000 0.774 53 E HN 0.176 nan 8.360 nan 0.000 0.506 54 N N 2.176 120.793 118.700 -0.138 0.000 2.414 54 N HA 0.085 4.827 4.740 0.003 0.000 0.256 54 N C -1.877 173.486 175.510 -0.244 0.000 1.029 54 N CA -1.761 51.185 53.050 -0.174 0.000 0.948 54 N CB 1.627 40.057 38.487 -0.095 0.000 1.102 54 N HN -0.090 nan 8.380 nan 0.000 0.496 55 P HA 0.120 nan 4.420 nan 0.000 0.275 55 P C -0.481 176.598 177.300 -0.368 0.000 1.310 55 P CA 0.052 62.913 63.100 -0.397 0.000 0.904 55 P CB 0.253 31.711 31.700 -0.403 0.000 1.381 56 Y N 0.950 121.261 120.300 0.018 0.000 2.298 56 Y HA 0.473 5.024 4.550 0.002 0.000 0.329 56 Y C 1.220 177.138 175.900 0.030 0.000 1.293 56 Y CA -0.359 57.768 58.100 0.044 0.000 1.388 56 Y CB 0.345 38.866 38.460 0.102 0.000 1.309 56 Y HN -0.078 nan 8.280 nan 0.000 0.544 57 N N -0.955 117.877 118.700 0.219 0.000 2.710 57 N HA 0.244 4.986 4.740 0.003 0.000 0.257 57 N C -2.043 173.533 175.510 0.110 0.000 1.140 57 N CA -0.311 52.816 53.050 0.129 0.000 0.953 57 N CB 1.779 40.295 38.487 0.049 0.000 1.664 57 N HN 0.660 nan 8.380 nan 0.000 0.497 58 T N 2.374 116.984 114.554 0.092 0.000 2.893 58 T HA 0.528 4.880 4.350 0.003 0.000 0.293 58 T C -2.822 171.816 174.700 -0.104 0.000 1.027 58 T CA -0.982 61.117 62.100 -0.002 0.000 0.988 58 T CB 2.168 71.013 68.868 -0.039 0.000 1.043 58 T HN 0.310 nan 8.240 nan 0.000 0.461 59 P HA 0.406 nan 4.420 nan 0.000 0.275 59 P C -0.942 176.147 177.300 -0.352 0.000 1.227 59 P CA -0.487 62.306 63.100 -0.511 0.000 0.781 59 P CB 0.652 31.782 31.700 -0.950 0.000 0.906 60 V N 0.741 120.470 119.914 -0.309 0.000 3.114 60 V HA 0.886 5.008 4.120 0.003 0.000 0.308 60 V C -0.856 175.327 176.094 0.150 0.000 1.168 60 V CA -0.914 61.325 62.300 -0.102 0.000 1.015 60 V CB 1.658 33.328 31.823 -0.255 0.000 1.050 60 V HN 0.631 nan 8.190 nan 0.000 0.433 61 F N 0.227 120.108 119.950 -0.116 0.000 3.129 61 F HA 1.049 5.578 4.527 0.003 0.000 0.326 61 F C -0.389 175.387 175.800 -0.040 0.000 1.202 61 F CA -0.815 57.158 58.000 -0.044 0.000 0.929 61 F CB 1.016 40.080 39.000 0.107 0.000 1.473 61 F HN 0.952 nan 8.300 nan 0.000 0.512 62 A N 0.856 123.712 122.820 0.061 0.000 2.449 62 A HA 0.870 5.191 4.320 0.003 0.000 0.302 62 A C -1.042 176.745 177.584 0.338 0.000 1.048 62 A CA -0.635 51.424 52.037 0.036 0.000 0.708 62 A CB 1.570 20.489 19.000 -0.135 0.000 1.274 62 A HN 1.164 nan 8.150 nan 0.000 0.410 63 I N -2.126 118.666 120.570 0.370 0.000 3.466 63 I HA 0.770 4.942 4.170 0.003 0.000 0.311 63 I C -1.065 175.129 176.117 0.127 0.000 1.155 63 I CA -1.265 60.227 61.300 0.319 0.000 0.959 63 I CB 2.387 40.479 38.000 0.153 0.000 1.332 63 I HN 0.466 nan 8.210 nan 0.000 0.483 64 K N 2.047 122.392 120.400 -0.092 0.000 2.723 64 K HA 0.275 4.596 4.320 0.003 0.000 0.229 64 K C -1.491 175.024 176.600 -0.142 0.000 1.022 64 K CA -0.668 55.481 56.287 -0.230 0.000 1.045 64 K CB 1.594 33.804 32.500 -0.482 0.000 1.227 64 K HN 0.570 nan 8.250 nan 0.000 0.516 65 K N 3.319 123.655 120.400 -0.106 0.000 2.338 65 K HA 0.196 4.518 4.320 0.003 0.000 0.290 65 K C -0.456 176.085 176.600 -0.097 0.000 1.069 65 K CA -0.723 55.501 56.287 -0.105 0.000 0.941 65 K CB 0.436 32.869 32.500 -0.111 0.000 1.023 65 K HN 0.111 nan 8.250 nan 0.000 0.477 66 K N 3.480 123.827 120.400 -0.089 0.000 5.530 66 K HA -0.189 4.133 4.320 0.003 0.000 0.493 66 K C -1.038 175.521 176.600 -0.068 0.000 1.192 66 K CA 1.144 57.390 56.287 -0.068 0.000 1.270 66 K CB -1.387 31.080 32.500 -0.055 0.000 1.888 66 K HN 1.071 nan 8.250 nan 0.000 0.326 67 D N -0.056 120.301 120.400 -0.072 0.000 3.357 67 D HA -0.156 4.485 4.640 0.003 0.000 0.238 67 D C -0.831 175.417 176.300 -0.087 0.000 1.126 67 D CA 1.320 55.278 54.000 -0.071 0.000 0.984 67 D CB -0.704 40.068 40.800 -0.047 0.000 0.925 67 D HN 0.429 nan 8.370 nan 0.000 0.414 68 S N -0.425 115.201 115.700 -0.124 0.000 2.543 68 S HA 0.443 4.914 4.470 0.003 0.000 0.271 68 S C 0.952 175.431 174.600 -0.201 0.000 1.148 68 S CA -0.661 57.455 58.200 -0.140 0.000 0.914 68 S CB 2.049 65.164 63.200 -0.142 0.000 1.096 68 S HN 0.205 nan 8.310 nan 0.000 0.471 69 T N 1.776 116.233 114.554 -0.162 0.000 2.976 69 T HA 0.012 4.364 4.350 0.003 0.000 0.257 69 T C 0.394 174.957 174.700 -0.229 0.000 1.051 69 T CA 0.756 62.749 62.100 -0.179 0.000 1.141 69 T CB -0.143 68.671 68.868 -0.091 0.000 0.881 69 T HN 0.602 nan 8.240 nan 0.000 0.461 70 K N 0.935 121.247 120.400 -0.146 0.000 2.298 70 K HA 0.312 4.633 4.320 0.003 0.000 0.280 70 K C -0.972 175.563 176.600 -0.107 0.000 1.032 70 K CA -0.581 55.666 56.287 -0.068 0.000 0.958 70 K CB 0.238 32.729 32.500 -0.014 0.000 0.978 70 K HN 0.198 nan 8.250 nan 0.000 0.472 71 W N 1.902 123.185 121.300 -0.028 0.000 2.129 71 W HA 0.330 4.991 4.660 0.002 0.000 0.349 71 W C 0.537 177.028 176.519 -0.048 0.000 1.279 71 W CA -0.425 56.899 57.345 -0.035 0.000 1.306 71 W CB 0.730 30.171 29.460 -0.032 0.000 1.140 71 W HN 0.500 nan 8.180 nan 0.000 0.613 72 R N 2.412 123.055 120.500 0.238 0.000 2.561 72 R HA 0.230 4.571 4.340 0.003 0.000 0.297 72 R C -0.532 175.792 176.300 0.039 0.000 0.969 72 R CA -0.904 55.249 56.100 0.089 0.000 0.879 72 R CB 1.272 31.587 30.300 0.024 0.000 1.178 72 R HN 0.468 nan 8.270 nan 0.000 0.445 73 K N 4.545 124.932 120.400 -0.022 0.000 2.368 73 K HA 0.125 4.447 4.320 0.003 0.000 0.282 73 K C -1.320 175.172 176.600 -0.180 0.000 1.035 73 K CA -0.257 55.964 56.287 -0.110 0.000 0.973 73 K CB 0.674 33.111 32.500 -0.106 0.000 0.957 73 K HN 0.329 nan 8.250 nan 0.000 0.474 74 L N 5.351 126.358 121.223 -0.361 0.000 2.409 74 L HA 0.370 4.711 4.340 0.003 0.000 0.272 74 L C -1.546 175.025 176.870 -0.497 0.000 0.980 74 L CA -0.657 53.890 54.840 -0.488 0.000 0.826 74 L CB 1.981 43.518 42.059 -0.870 0.000 1.268 74 L HN 0.380 nan 8.230 nan 0.000 0.407 75 V N 3.494 123.240 119.914 -0.281 0.000 2.448 75 V HA 0.371 4.492 4.120 0.003 0.000 0.295 75 V C -0.595 175.383 176.094 -0.194 0.000 1.025 75 V CA -0.700 61.388 62.300 -0.353 0.000 0.859 75 V CB 1.670 33.116 31.823 -0.628 0.000 0.988 75 V HN 0.728 nan 8.190 nan 0.000 0.431 76 D N 3.514 123.880 120.400 -0.056 0.000 2.517 76 D HA 0.221 4.862 4.640 0.003 0.000 0.220 76 D C 0.382 176.680 176.300 -0.004 0.000 1.158 76 D CA -0.238 53.849 54.000 0.147 0.000 0.992 76 D CB -0.038 41.008 40.800 0.411 0.000 1.058 76 D HN 0.436 nan 8.370 nan 0.000 0.516 77 F N 1.510 121.563 119.950 0.172 0.000 2.769 77 F HA 0.187 4.715 4.527 0.003 0.000 0.304 77 F C 2.166 178.058 175.800 0.154 0.000 1.158 77 F CA -0.329 57.769 58.000 0.163 0.000 1.398 77 F CB 0.122 39.245 39.000 0.205 0.000 1.094 77 F HN 0.162 nan 8.300 nan 0.000 0.553 78 R N 0.422 121.072 120.500 0.250 0.000 2.112 78 R HA -0.209 4.133 4.340 0.003 0.000 0.242 78 R C 1.989 178.368 176.300 0.131 0.000 1.137 78 R CA 1.744 57.934 56.100 0.150 0.000 0.944 78 R CB -0.351 29.975 30.300 0.043 0.000 0.857 78 R HN 0.261 nan 8.270 nan 0.000 0.435 79 E N 0.581 120.858 120.200 0.128 0.000 2.106 79 E HA -0.163 4.188 4.350 0.003 0.000 0.192 79 E C 1.984 178.661 176.600 0.129 0.000 0.984 79 E CA 0.757 57.218 56.400 0.101 0.000 0.806 79 E CB -0.194 29.559 29.700 0.088 0.000 0.750 79 E HN 0.150 nan 8.360 nan 0.000 0.458 80 L N 1.841 123.198 121.223 0.223 0.000 2.056 80 L HA -0.109 4.233 4.340 0.003 0.000 0.207 80 L C 1.508 178.557 176.870 0.298 0.000 1.078 80 L CA 1.594 56.592 54.840 0.262 0.000 0.749 80 L CB -0.604 41.709 42.059 0.424 0.000 0.901 80 L HN -0.033 nan 8.230 nan 0.000 0.433 81 N N 0.276 119.157 118.700 0.302 0.000 2.120 81 N HA -0.166 4.576 4.740 0.003 0.000 0.188 81 N C 1.627 177.186 175.510 0.081 0.000 1.024 81 N CA 1.383 54.549 53.050 0.194 0.000 0.852 81 N CB -0.305 38.265 38.487 0.138 0.000 1.003 81 N HN 0.426 nan 8.380 nan 0.000 0.424 82 K N 0.624 121.063 120.400 0.065 0.000 2.442 82 K HA 0.011 4.333 4.320 0.003 0.000 0.198 82 K C 1.212 177.812 176.600 0.001 0.000 1.044 82 K CA 0.667 56.961 56.287 0.012 0.000 0.948 82 K CB 0.102 32.605 32.500 0.006 0.000 0.762 82 K HN 0.262 nan 8.250 nan 0.000 0.472 83 R N -0.080 120.437 120.500 0.030 0.000 2.437 83 R HA 0.097 4.439 4.340 0.003 0.000 0.257 83 R C 0.125 176.439 176.300 0.022 0.000 0.927 83 R CA 0.058 56.155 56.100 -0.005 0.000 1.078 83 R CB 0.769 31.043 30.300 -0.045 0.000 1.161 83 R HN -0.062 nan 8.270 nan 0.000 0.529 84 T N 2.793 117.399 114.554 0.086 0.000 2.889 84 T HA 0.071 4.422 4.350 0.003 0.000 0.291 84 T C 0.215 174.832 174.700 -0.139 0.000 0.995 84 T CA -0.510 61.658 62.100 0.113 0.000 1.092 84 T CB 1.380 70.408 68.868 0.266 0.000 0.954 84 T HN 0.214 nan 8.240 nan 0.000 0.506 85 Q N 2.351 122.020 119.800 -0.219 0.000 2.523 85 Q HA 0.058 4.400 4.340 0.003 0.000 0.283 85 Q C -0.745 174.807 176.000 -0.745 0.000 1.140 85 Q CA -0.177 55.388 55.803 -0.398 0.000 0.981 85 Q CB 0.379 28.888 28.738 -0.383 0.000 1.310 85 Q HN 0.429 nan 8.270 nan 0.000 0.483 86 D N -0.219 119.812 120.400 -0.616 0.000 2.423 86 D HA 0.246 4.888 4.640 0.003 0.000 0.255 86 D C -0.203 175.559 176.300 -0.897 0.000 1.174 86 D CA -0.326 53.290 54.000 -0.640 0.000 1.008 86 D CB 0.507 41.110 40.800 -0.328 0.000 1.101 86 D HN 0.511 nan 8.370 nan 0.000 0.516 87 F N -1.377 118.388 119.950 -0.309 0.000 2.495 87 F HA 0.245 4.774 4.527 0.002 0.000 0.271 87 F C 0.944 176.803 175.800 0.098 0.000 0.889 87 F CA -0.466 57.407 58.000 -0.211 0.000 1.129 87 F CB -0.772 37.967 39.000 -0.435 0.000 1.169 87 F HN 0.345 nan 8.300 nan 0.000 0.781 97 P HA 0.170 nan 4.420 nan 0.000 0.263 97 P C 0.739 177.846 177.300 -0.322 0.000 1.247 97 P CA 0.263 63.216 63.100 -0.244 0.000 0.876 97 P CB 0.823 32.416 31.700 -0.179 0.000 0.928 98 A N 3.870 126.600 122.820 -0.150 0.000 2.194 98 A HA -0.089 4.233 4.320 0.003 0.000 0.220 98 A C 2.193 179.716 177.584 -0.102 0.000 1.162 98 A CA 1.620 53.603 52.037 -0.090 0.000 0.674 98 A CB -1.005 17.985 19.000 -0.016 0.000 0.789 98 A HN 0.601 nan 8.150 nan 0.000 0.470 99 G N -0.485 108.249 108.800 -0.110 0.000 2.471 99 G HA2 -0.048 3.914 3.960 0.003 0.000 0.219 99 G HA3 -0.048 3.914 3.960 0.003 0.000 0.219 99 G C 1.341 176.189 174.900 -0.087 0.000 1.125 99 G CA 0.976 46.027 45.100 -0.081 0.000 0.775 99 G HN 0.495 nan 8.290 nan 0.000 0.548 100 L N 1.676 122.821 121.223 -0.130 0.000 2.017 100 L HA -0.006 4.336 4.340 0.003 0.000 0.208 100 L C 2.922 179.752 176.870 -0.067 0.000 1.073 100 L CA 2.558 57.345 54.840 -0.089 0.000 0.745 100 L CB -0.646 41.334 42.059 -0.132 0.000 0.894 100 L HN 0.439 nan 8.230 nan 0.000 0.432 101 K N -0.295 120.057 120.400 -0.079 0.000 2.057 101 K HA -0.174 4.148 4.320 0.003 0.000 0.207 101 K C 0.919 177.447 176.600 -0.121 0.000 1.049 101 K CA 1.432 57.665 56.287 -0.090 0.000 0.931 101 K CB -0.545 31.888 32.500 -0.112 0.000 0.714 101 K HN 0.216 nan 8.250 nan 0.000 0.440 102 K N 1.728 122.071 120.400 -0.096 0.000 2.737 102 K HA 0.149 4.471 4.320 0.003 0.000 0.251 102 K C -0.566 175.982 176.600 -0.086 0.000 1.280 102 K CA -0.019 56.216 56.287 -0.087 0.000 1.219 102 K CB 0.349 32.813 32.500 -0.059 0.000 1.587 102 K HN 0.064 nan 8.250 nan 0.000 0.279 103 K N 0.319 120.651 120.400 -0.114 0.000 2.378 103 K HA 0.324 4.646 4.320 0.003 0.000 0.244 103 K C 0.597 177.113 176.600 -0.140 0.000 1.039 103 K CA -0.722 55.503 56.287 -0.103 0.000 0.863 103 K CB 1.473 33.924 32.500 -0.082 0.000 1.326 103 K HN -0.087 nan 8.250 nan 0.000 0.460 104 K N 0.487 120.806 120.400 -0.135 0.000 2.044 104 K HA 0.122 4.444 4.320 0.003 0.000 0.204 104 K C 0.310 176.777 176.600 -0.222 0.000 1.045 104 K CA 0.832 57.032 56.287 -0.144 0.000 0.951 104 K CB 0.209 32.635 32.500 -0.125 0.000 0.738 104 K HN 0.346 nan 8.250 nan 0.000 0.443 105 S N 0.120 115.638 115.700 -0.303 0.000 2.568 105 S HA 0.488 4.959 4.470 0.003 0.000 0.293 105 S C -1.088 173.405 174.600 -0.179 0.000 1.089 105 S CA -0.820 57.135 58.200 -0.410 0.000 0.945 105 S CB 2.811 65.618 63.200 -0.656 0.000 1.077 105 S HN -0.100 nan 8.310 nan 0.000 0.485 106 V N 2.186 122.044 119.914 -0.093 0.000 2.612 106 V HA 0.506 4.627 4.120 0.003 0.000 0.301 106 V C -0.514 175.651 176.094 0.118 0.000 1.059 106 V CA -0.563 61.782 62.300 0.076 0.000 0.886 106 V CB 2.125 34.003 31.823 0.093 0.000 1.007 106 V HN 0.955 nan 8.190 nan 0.000 0.426 107 T N 3.896 118.531 114.554 0.134 0.000 2.895 107 T HA 0.688 5.040 4.350 0.003 0.000 0.283 107 T C -0.341 174.347 174.700 -0.019 0.000 1.014 107 T CA -0.489 61.647 62.100 0.059 0.000 1.037 107 T CB 2.022 70.898 68.868 0.013 0.000 1.006 107 T HN 0.340 nan 8.240 nan 0.000 0.468 108 V N 3.424 123.279 119.914 -0.099 0.000 2.547 108 V HA 0.590 4.712 4.120 0.003 0.000 0.299 108 V C -0.451 175.517 176.094 -0.210 0.000 1.040 108 V CA -0.772 61.347 62.300 -0.301 0.000 0.913 108 V CB 1.450 33.057 31.823 -0.360 0.000 0.992 108 V HN 0.670 nan 8.190 nan 0.000 0.449 109 L N 2.859 123.944 121.223 -0.231 0.000 2.408 109 L HA 0.539 4.881 4.340 0.003 0.000 0.268 109 L C -0.926 175.879 176.870 -0.109 0.000 0.986 109 L CA -0.601 54.154 54.840 -0.142 0.000 0.820 109 L CB 2.289 44.272 42.059 -0.127 0.000 1.303 109 L HN 0.538 nan 8.230 nan 0.000 0.411 110 D N 1.802 122.153 120.400 -0.082 0.000 2.411 110 D HA 0.223 4.865 4.640 0.003 0.000 0.225 110 D C 0.524 176.780 176.300 -0.072 0.000 1.156 110 D CA -0.298 53.670 54.000 -0.053 0.000 0.874 110 D CB 1.580 42.353 40.800 -0.046 0.000 1.034 110 D HN 0.299 nan 8.370 nan 0.000 0.502 111 V N 2.018 121.874 119.914 -0.096 0.000 3.542 111 V HA 0.356 4.477 4.120 0.003 0.000 0.296 111 V C 1.909 177.800 176.094 -0.337 0.000 1.364 111 V CA 0.514 62.694 62.300 -0.200 0.000 1.118 111 V CB 0.098 31.778 31.823 -0.238 0.000 0.972 111 V HN 0.433 nan 8.190 nan 0.000 0.430 112 G N 1.914 110.620 108.800 -0.157 0.000 2.547 112 G HA2 -0.370 3.592 3.960 0.003 0.000 0.221 112 G HA3 -0.370 3.592 3.960 0.003 0.000 0.221 112 G C 0.887 175.712 174.900 -0.125 0.000 1.140 112 G CA 1.730 46.798 45.100 -0.053 0.000 0.760 112 G HN 0.626 nan 8.290 nan 0.000 0.583 113 D N 1.193 121.560 120.400 -0.056 0.000 2.149 113 D HA -0.095 4.547 4.640 0.003 0.000 0.194 113 D C 2.699 179.056 176.300 0.096 0.000 1.001 113 D CA 1.539 55.600 54.000 0.101 0.000 0.849 113 D CB -0.444 40.416 40.800 0.099 0.000 0.939 113 D HN 0.405 nan 8.370 nan 0.000 0.449 114 A N 0.372 123.011 122.820 -0.301 0.000 1.940 114 A HA -0.292 4.030 4.320 0.003 0.000 0.221 114 A C 1.853 179.029 177.584 -0.680 0.000 1.190 114 A CA 1.621 53.322 52.037 -0.560 0.000 0.647 114 A CB -1.266 17.119 19.000 -1.025 0.000 0.821 114 A HN 0.333 nan 8.150 nan 0.000 0.457 115 Y N -0.055 119.966 120.300 -0.466 0.000 2.274 115 Y HA -0.190 4.361 4.550 0.003 0.000 0.290 115 Y C 2.149 177.974 175.900 -0.126 0.000 1.145 115 Y CA 0.840 58.745 58.100 -0.325 0.000 1.203 115 Y CB -1.406 36.930 38.460 -0.206 0.000 0.984 115 Y HN 0.584 nan 8.280 nan 0.000 0.533 116 F N -0.106 119.920 119.950 0.127 0.000 2.192 116 F HA -0.190 4.339 4.527 0.003 0.000 0.301 116 F C 2.006 177.889 175.800 0.139 0.000 1.079 116 F CA 1.285 59.370 58.000 0.141 0.000 1.303 116 F CB -1.292 37.771 39.000 0.105 0.000 1.024 116 F HN -0.129 nan 8.300 nan 0.000 0.494 117 S N 0.146 115.167 115.700 -1.133 0.000 2.419 117 S HA -0.022 4.450 4.470 0.003 0.000 0.233 117 S C 0.815 175.314 174.600 -0.168 0.000 1.016 117 S CA 0.819 58.541 58.200 -0.797 0.000 0.974 117 S CB -0.534 62.274 63.200 -0.654 0.000 0.786 117 S HN 0.164 nan 8.310 nan 0.000 0.492 118 V N 4.568 124.469 119.914 -0.021 0.000 2.427 118 V HA 0.330 4.451 4.120 0.003 0.000 0.286 118 V C -2.270 173.887 176.094 0.104 0.000 1.034 118 V CA -2.285 60.070 62.300 0.092 0.000 0.893 118 V CB 1.272 33.211 31.823 0.194 0.000 0.982 118 V HN 0.123 nan 8.190 nan 0.000 0.452 119 P HA 0.267 nan 4.420 nan 0.000 0.279 119 P C -0.816 176.542 177.300 0.097 0.000 1.239 119 P CA -0.460 62.700 63.100 0.101 0.000 0.789 119 P CB 1.782 33.534 31.700 0.086 0.000 0.933 120 L N 2.668 123.949 121.223 0.097 0.000 2.334 120 L HA 0.357 4.699 4.340 0.003 0.000 0.277 120 L C 0.131 177.052 176.870 0.085 0.000 1.075 120 L CA -0.345 54.542 54.840 0.079 0.000 0.804 120 L CB 0.240 42.325 42.059 0.043 0.000 1.174 120 L HN 0.251 nan 8.230 nan 0.000 0.438 121 D N 2.869 123.325 120.400 0.093 0.000 2.455 121 D HA -0.119 4.522 4.640 0.003 0.000 0.265 121 D C 1.223 177.589 176.300 0.111 0.000 1.284 121 D CA 0.888 54.952 54.000 0.107 0.000 0.944 121 D CB 0.548 41.428 40.800 0.133 0.000 1.121 121 D HN 0.746 nan 8.370 nan 0.000 0.525 122 E N 2.572 122.819 120.200 0.078 0.000 2.253 122 E HA -0.310 4.042 4.350 0.003 0.000 0.202 122 E C 0.511 177.126 176.600 0.025 0.000 1.014 122 E CA 1.730 58.161 56.400 0.051 0.000 0.823 122 E CB 0.150 29.873 29.700 0.038 0.000 0.736 122 E HN 0.653 nan 8.360 nan 0.000 0.478 123 D N -1.062 119.368 120.400 0.049 0.000 2.317 123 D HA -0.073 4.569 4.640 0.003 0.000 0.211 123 D C 1.106 177.364 176.300 -0.071 0.000 0.966 123 D CA 0.536 54.539 54.000 0.005 0.000 0.876 123 D CB -0.036 40.801 40.800 0.061 0.000 0.927 123 D HN 0.216 nan 8.370 nan 0.000 0.519 124 F N 0.741 120.622 119.950 -0.115 0.000 2.746 124 F HA 0.239 4.767 4.527 0.003 0.000 0.297 124 F C 1.790 177.439 175.800 -0.251 0.000 1.113 124 F CA -0.006 57.914 58.000 -0.133 0.000 1.367 124 F CB 0.257 39.273 39.000 0.027 0.000 1.111 124 F HN -0.277 nan 8.300 nan 0.000 0.590 125 R N 1.103 121.562 120.500 -0.069 0.000 2.091 125 R HA -0.212 4.129 4.340 0.003 0.000 0.238 125 R C 2.253 178.470 176.300 -0.138 0.000 1.136 125 R CA 2.102 58.173 56.100 -0.049 0.000 0.959 125 R CB -0.520 29.783 30.300 0.005 0.000 0.856 125 R HN 0.344 nan 8.270 nan 0.000 0.437 126 K N -0.099 120.129 120.400 -0.286 0.000 2.127 126 K HA -0.229 4.092 4.320 0.003 0.000 0.208 126 K C 1.541 178.093 176.600 -0.080 0.000 1.047 126 K CA 1.876 58.045 56.287 -0.197 0.000 0.927 126 K CB -0.530 31.817 32.500 -0.254 0.000 0.716 126 K HN 0.227 nan 8.250 nan 0.000 0.450 127 Y N 2.524 122.671 120.300 -0.256 0.000 2.314 127 Y HA -0.091 4.460 4.550 0.003 0.000 0.293 127 Y C 2.693 178.538 175.900 -0.092 0.000 1.129 127 Y CA 1.219 59.067 58.100 -0.420 0.000 1.201 127 Y CB -1.155 36.773 38.460 -0.887 0.000 0.999 127 Y HN 0.339 nan 8.280 nan 0.000 0.541 128 T N -1.490 113.143 114.554 0.133 0.000 3.227 128 T HA 0.311 4.663 4.350 0.003 0.000 0.257 128 T C 0.871 175.856 174.700 0.475 0.000 1.162 128 T CA 0.137 62.449 62.100 0.354 0.000 1.051 128 T CB -0.920 68.124 68.868 0.294 0.000 0.953 128 T HN 0.245 nan 8.240 nan 0.000 0.535 129 A N 1.676 124.674 122.820 0.297 0.000 2.546 129 A HA 0.518 4.839 4.320 0.003 0.000 0.243 129 A C 0.026 177.759 177.584 0.248 0.000 1.063 129 A CA -0.469 51.683 52.037 0.192 0.000 0.757 129 A CB -0.569 18.500 19.000 0.116 0.000 0.991 129 A HN 0.764 nan 8.150 nan 0.000 0.503 130 F N -0.275 119.736 119.950 0.102 0.000 2.675 130 F HA 0.878 5.407 4.527 0.002 0.000 0.324 130 F C -0.251 175.559 175.800 0.017 0.000 1.106 130 F CA -0.866 57.155 58.000 0.034 0.000 0.970 130 F CB 1.421 40.431 39.000 0.017 0.000 1.385 130 F HN 0.349 nan 8.300 nan 0.000 0.489 131 T N 1.934 116.590 114.554 0.169 0.000 2.886 131 T HA 0.572 4.924 4.350 0.003 0.000 0.292 131 T C -0.746 174.007 174.700 0.089 0.000 1.012 131 T CA -0.441 61.678 62.100 0.031 0.000 0.982 131 T CB 1.724 70.566 68.868 -0.043 0.000 1.018 131 T HN 0.587 nan 8.240 nan 0.000 0.451 132 I N 5.141 125.745 120.570 0.058 0.000 2.307 132 I HA 0.291 4.463 4.170 0.003 0.000 0.289 132 I C -1.894 174.213 176.117 -0.017 0.000 1.021 132 I CA -2.380 58.951 61.300 0.052 0.000 1.224 132 I CB 1.476 39.534 38.000 0.098 0.000 1.376 132 I HN 0.324 nan 8.210 nan 0.000 0.470 133 P HA 0.085 nan 4.420 nan 0.000 0.273 133 P C -0.672 176.602 177.300 -0.043 0.000 1.250 133 P CA -0.257 62.814 63.100 -0.048 0.000 0.793 133 P CB 0.971 32.637 31.700 -0.056 0.000 1.011 134 S N -0.199 115.475 115.700 -0.042 0.000 2.513 134 S HA 0.515 4.986 4.470 0.003 0.000 0.299 134 S C 0.119 174.698 174.600 -0.035 0.000 1.087 134 S CA -0.997 57.180 58.200 -0.039 0.000 1.012 134 S CB 0.528 63.704 63.200 -0.039 0.000 1.044 134 S HN 0.282 nan 8.310 nan 0.000 0.485 135 I N 2.905 123.455 120.570 -0.033 0.000 2.683 135 I HA 0.065 4.237 4.170 0.003 0.000 0.286 135 I C 1.193 177.295 176.117 -0.025 0.000 1.175 135 I CA 0.364 61.646 61.300 -0.029 0.000 1.429 135 I CB -0.226 37.758 38.000 -0.028 0.000 1.371 135 I HN 1.002 nan 8.210 nan 0.000 0.569 136 N N 5.040 123.726 118.700 -0.023 0.000 2.713 136 N HA -0.281 4.461 4.740 0.003 0.000 0.251 136 N C 0.299 175.795 175.510 -0.022 0.000 1.117 136 N CA 1.281 54.318 53.050 -0.021 0.000 0.770 136 N CB -0.887 37.589 38.487 -0.018 0.000 1.137 136 N HN 0.860 nan 8.380 nan 0.000 0.566 137 N N -1.406 117.279 118.700 -0.026 0.000 2.778 137 N HA -0.236 4.505 4.740 0.003 0.000 0.249 137 N C 0.161 175.654 175.510 -0.029 0.000 1.069 137 N CA 1.331 54.364 53.050 -0.028 0.000 0.831 137 N CB -1.241 37.231 38.487 -0.026 0.000 1.142 137 N HN 0.715 nan 8.380 nan 0.000 0.573 138 E N -0.133 120.051 120.200 -0.027 0.000 2.396 138 E HA -0.049 4.303 4.350 0.003 0.000 0.200 138 E C 0.035 176.617 176.600 -0.030 0.000 1.023 138 E CA 0.912 57.297 56.400 -0.026 0.000 0.857 138 E CB 0.140 29.826 29.700 -0.023 0.000 0.775 138 E HN 0.322 nan 8.360 nan 0.000 0.525 139 T N 0.518 115.052 114.554 -0.035 0.000 2.916 139 T HA 0.315 4.667 4.350 0.003 0.000 0.305 139 T C -2.686 171.986 174.700 -0.048 0.000 1.119 139 T CA -1.408 60.667 62.100 -0.040 0.000 1.008 139 T CB 2.106 70.950 68.868 -0.041 0.000 1.129 139 T HN -0.223 nan 8.240 nan 0.000 0.480 140 P HA 0.340 nan 4.420 nan 0.000 0.271 140 P C 0.255 177.510 177.300 -0.075 0.000 1.218 140 P CA -0.176 62.885 63.100 -0.065 0.000 0.780 140 P CB 0.350 32.007 31.700 -0.072 0.000 0.901 141 G N 2.010 110.763 108.800 -0.079 0.000 2.594 141 G HA2 0.280 4.241 3.960 0.003 0.000 0.243 141 G HA3 0.280 4.241 3.960 0.003 0.000 0.243 141 G C -0.288 174.538 174.900 -0.123 0.000 1.229 141 G CA -0.562 44.487 45.100 -0.084 0.000 0.843 141 G HN 0.430 nan 8.290 nan 0.000 0.578 142 I N 1.620 122.112 120.570 -0.129 0.000 2.337 142 I HA 0.247 4.419 4.170 0.003 0.000 0.291 142 I C 0.433 176.342 176.117 -0.347 0.000 1.046 142 I CA -0.388 60.770 61.300 -0.237 0.000 1.324 142 I CB 0.794 38.691 38.000 -0.172 0.000 1.409 142 I HN 0.152 nan 8.210 nan 0.000 0.494 143 R N 6.275 126.491 120.500 -0.473 0.000 2.294 143 R HA 0.542 4.883 4.340 0.003 0.000 0.319 143 R C -1.292 174.564 176.300 -0.740 0.000 0.984 143 R CA -0.685 55.122 56.100 -0.490 0.000 0.861 143 R CB 1.509 31.621 30.300 -0.313 0.000 1.104 143 R HN 0.443 nan 8.270 nan 0.000 0.451 144 Y N 0.320 120.225 120.300 -0.658 0.000 2.634 144 Y HA 0.313 4.864 4.550 0.002 0.000 0.340 144 Y C 0.092 175.619 175.900 -0.622 0.000 1.058 144 Y CA -0.864 56.817 58.100 -0.699 0.000 1.081 144 Y CB 2.121 39.981 38.460 -0.999 0.000 1.295 144 Y HN 0.445 nan 8.280 nan 0.000 0.487 145 Q N -0.253 119.489 119.800 -0.095 0.000 2.377 145 Q HA 0.499 4.841 4.340 0.003 0.000 0.279 145 Q C -2.180 173.911 176.000 0.152 0.000 1.049 145 Q CA -1.061 54.794 55.803 0.088 0.000 0.825 145 Q CB 1.884 30.657 28.738 0.058 0.000 1.401 145 Q HN 0.601 nan 8.270 nan 0.000 0.404 146 Y N 1.410 121.824 120.300 0.190 0.000 2.336 146 Y HA 0.189 4.741 4.550 0.002 0.000 0.331 146 Y C 0.651 176.602 175.900 0.085 0.000 1.211 146 Y CA 0.492 58.683 58.100 0.153 0.000 1.346 146 Y CB 1.132 39.676 38.460 0.139 0.000 1.271 146 Y HN 0.810 nan 8.280 nan 0.000 0.538 147 N N -0.251 118.592 118.700 0.238 0.000 2.273 147 N HA 0.123 4.864 4.740 0.003 0.000 0.192 147 N C -0.546 175.070 175.510 0.175 0.000 1.132 147 N CA 0.041 53.186 53.050 0.159 0.000 0.887 147 N CB 0.805 39.360 38.487 0.114 0.000 1.048 147 N HN 0.359 nan 8.380 nan 0.000 0.490 148 V N -1.485 118.580 119.914 0.252 0.000 3.302 148 V HA 0.506 4.628 4.120 0.003 0.000 0.304 148 V C -0.059 176.144 176.094 0.182 0.000 1.209 148 V CA -1.181 61.254 62.300 0.226 0.000 1.032 148 V CB 0.832 32.825 31.823 0.282 0.000 1.219 148 V HN -0.104 nan 8.190 nan 0.000 0.469 149 L N 2.152 123.455 121.223 0.134 0.000 2.313 149 L HA 0.443 4.784 4.340 0.003 0.000 0.282 149 L C -2.350 174.472 176.870 -0.080 0.000 1.092 149 L CA -1.374 53.478 54.840 0.020 0.000 0.831 149 L CB 0.884 42.970 42.059 0.046 0.000 1.159 149 L HN 0.493 nan 8.230 nan 0.000 0.442 150 P HA 0.184 nan 4.420 nan 0.000 0.278 150 P C -1.245 175.863 177.300 -0.321 0.000 1.238 150 P CA -0.630 62.028 63.100 -0.736 0.000 0.794 150 P CB 0.648 31.534 31.700 -1.356 0.000 0.955 151 Q N 0.857 120.622 119.800 -0.059 0.000 2.288 151 Q HA 0.482 4.824 4.340 0.003 0.000 0.254 151 Q C 1.108 177.201 176.000 0.154 0.000 0.932 151 Q CA 0.212 56.064 55.803 0.082 0.000 0.902 151 Q CB 0.303 29.160 28.738 0.199 0.000 1.203 151 Q HN 0.820 nan 8.270 nan 0.000 0.415 152 G N 1.106 109.993 108.800 0.144 0.000 2.195 152 G HA2 -0.240 3.721 3.960 0.003 0.000 0.224 152 G HA3 -0.240 3.721 3.960 0.003 0.000 0.224 152 G C -0.785 174.268 174.900 0.255 0.000 0.990 152 G CA -0.393 44.886 45.100 0.299 0.000 0.639 152 G HN 0.626 nan 8.290 nan 0.000 0.514 153 W N 3.281 124.391 121.300 -0.317 0.000 2.322 153 W HA 0.595 5.257 4.660 0.002 0.000 0.307 153 W C 1.544 177.861 176.519 -0.337 0.000 1.220 153 W CA -0.767 56.284 57.345 -0.490 0.000 1.210 153 W CB 0.953 29.920 29.460 -0.821 0.000 1.223 153 W HN 0.240 nan 8.180 nan 0.000 0.511 154 K N 3.137 123.175 120.400 -0.603 0.000 2.281 154 K HA -0.086 4.235 4.320 0.003 0.000 0.203 154 K C 1.518 177.528 176.600 -0.983 0.000 1.046 154 K CA 1.841 57.749 56.287 -0.631 0.000 0.938 154 K CB -0.347 31.922 32.500 -0.385 0.000 0.737 154 K HN 0.614 nan 8.250 nan 0.000 0.458 155 G N 0.246 107.866 108.800 -1.967 0.000 2.551 155 G HA2 -0.098 3.863 3.960 0.003 0.000 0.216 155 G HA3 -0.098 3.863 3.960 0.003 0.000 0.216 155 G C 1.210 175.242 174.900 -1.447 0.000 1.137 155 G CA 0.298 44.099 45.100 -2.166 0.000 0.798 155 G HN 0.318 nan 8.290 nan 0.000 0.536 156 S N 1.932 117.042 115.700 -0.984 0.000 2.354 156 S HA -0.099 4.372 4.470 0.003 0.000 0.219 156 S C 0.348 174.611 174.600 -0.563 0.000 1.035 156 S CA 1.673 59.456 58.200 -0.695 0.000 1.037 156 S CB -1.001 61.553 63.200 -1.077 0.000 0.956 156 S HN 0.372 nan 8.310 nan 0.000 0.428 157 P HA -0.174 nan 4.420 nan 0.000 0.216 157 P C 1.361 178.678 177.300 0.028 0.000 1.154 157 P CA 1.860 64.964 63.100 0.007 0.000 0.865 157 P CB -0.189 31.489 31.700 -0.036 0.000 0.789 158 A N 0.510 123.152 122.820 -0.297 0.000 1.841 158 A HA -0.175 4.147 4.320 0.003 0.000 0.216 158 A C 2.413 179.900 177.584 -0.161 0.000 1.199 158 A CA 1.935 53.805 52.037 -0.278 0.000 0.621 158 A CB -1.683 16.646 19.000 -1.119 0.000 0.835 158 A HN 0.147 nan 8.150 nan 0.000 0.445 159 I N -2.022 118.338 120.570 -0.350 0.000 2.700 159 I HA -0.192 3.980 4.170 0.003 0.000 0.261 159 I C 2.072 178.208 176.117 0.031 0.000 1.219 159 I CA 1.176 62.386 61.300 -0.150 0.000 1.463 159 I CB -0.161 37.749 38.000 -0.151 0.000 1.092 159 I HN 0.457 nan 8.210 nan 0.000 0.452 160 F N 0.764 120.684 119.950 -0.049 0.000 2.714 160 F HA -0.008 4.520 4.527 0.003 0.000 0.294 160 F C 2.320 178.117 175.800 -0.006 0.000 1.120 160 F CA 0.238 58.251 58.000 0.022 0.000 1.398 160 F CB 0.101 39.212 39.000 0.184 0.000 1.120 160 F HN -0.098 nan 8.300 nan 0.000 0.589 161 Q N 1.084 120.936 119.800 0.087 0.000 2.047 161 Q HA -0.293 4.049 4.340 0.003 0.000 0.211 161 Q C 2.435 178.332 176.000 -0.172 0.000 1.005 161 Q CA 3.098 58.903 55.803 0.004 0.000 0.866 161 Q CB -0.677 28.076 28.738 0.026 0.000 0.938 161 Q HN 0.536 nan 8.270 nan 0.000 0.414 162 S N -0.978 114.614 115.700 -0.180 0.000 2.401 162 S HA -0.292 4.179 4.470 0.003 0.000 0.236 162 S C 2.151 176.568 174.600 -0.305 0.000 1.058 162 S CA 2.002 60.080 58.200 -0.205 0.000 1.151 162 S CB -1.183 61.921 63.200 -0.161 0.000 1.049 162 S HN 0.409 nan 8.310 nan 0.000 0.432 163 S N 1.658 117.057 115.700 -0.502 0.000 2.383 163 S HA -0.010 4.462 4.470 0.003 0.000 0.227 163 S C 1.805 175.986 174.600 -0.698 0.000 1.026 163 S CA 1.405 59.214 58.200 -0.651 0.000 0.981 163 S CB -0.567 62.062 63.200 -0.952 0.000 0.818 163 S HN 0.483 nan 8.310 nan 0.000 0.472 164 M N 2.311 121.472 119.600 -0.731 0.000 2.084 164 M HA -0.131 4.351 4.480 0.003 0.000 0.259 164 M C 2.359 178.509 176.300 -0.250 0.000 1.072 164 M CA 2.294 57.387 55.300 -0.344 0.000 1.107 164 M CB -1.639 30.942 32.600 -0.031 0.000 1.299 164 M HN 0.309 nan 8.290 nan 0.000 0.413 165 T N -0.043 114.397 114.554 -0.191 0.000 2.653 165 T HA -0.255 4.096 4.350 0.003 0.000 0.268 165 T C 1.776 176.394 174.700 -0.137 0.000 1.035 165 T CA 2.440 64.460 62.100 -0.134 0.000 1.154 165 T CB -0.218 68.578 68.868 -0.119 0.000 0.862 165 T HN 0.551 nan 8.240 nan 0.000 0.441 166 K N 0.795 121.089 120.400 -0.177 0.000 1.980 166 K HA -0.122 4.200 4.320 0.003 0.000 0.223 166 K C 2.285 178.807 176.600 -0.130 0.000 1.052 166 K CA 2.177 58.385 56.287 -0.131 0.000 0.974 166 K CB -0.773 31.635 32.500 -0.153 0.000 0.734 166 K HN 0.680 nan 8.250 nan 0.000 0.447 167 I N -0.303 120.073 120.570 -0.324 0.000 2.597 167 I HA -0.265 3.906 4.170 0.003 0.000 0.262 167 I C 1.593 177.561 176.117 -0.248 0.000 1.194 167 I CA 1.510 62.553 61.300 -0.428 0.000 1.437 167 I CB -0.148 37.214 38.000 -1.064 0.000 1.096 167 I HN 0.126 nan 8.210 nan 0.000 0.451 168 L N 0.277 121.403 121.223 -0.162 0.000 2.298 168 L HA 0.037 4.378 4.340 0.003 0.000 0.209 168 L C 2.530 179.450 176.870 0.083 0.000 1.084 168 L CA 0.539 55.346 54.840 -0.056 0.000 0.816 168 L CB -0.541 41.480 42.059 -0.062 0.000 0.967 168 L HN 0.230 nan 8.230 nan 0.000 0.460 169 E N 0.614 120.849 120.200 0.058 0.000 2.082 169 E HA -0.285 4.067 4.350 0.003 0.000 0.215 169 E C -0.510 176.170 176.600 0.133 0.000 1.048 169 E CA 2.078 58.524 56.400 0.076 0.000 0.869 169 E CB -1.311 28.420 29.700 0.051 0.000 0.773 169 E HN 0.362 nan 8.360 nan 0.000 0.466 170 P HA -0.222 nan 4.420 nan 0.000 0.219 170 P C 1.221 178.654 177.300 0.221 0.000 1.161 170 P CA 1.420 64.642 63.100 0.205 0.000 0.909 170 P CB -0.156 31.718 31.700 0.290 0.000 0.793 171 F N -0.567 119.485 119.950 0.171 0.000 2.325 171 F HA -0.046 4.482 4.527 0.003 0.000 0.299 171 F C 2.141 177.976 175.800 0.059 0.000 1.090 171 F CA 1.152 59.226 58.000 0.124 0.000 1.392 171 F CB -0.117 38.969 39.000 0.143 0.000 1.053 171 F HN -0.249 nan 8.300 nan 0.000 0.521 172 R N -0.622 119.981 120.500 0.173 0.000 2.193 172 R HA -0.045 4.296 4.340 0.003 0.000 0.213 172 R C 1.639 177.941 176.300 0.004 0.000 1.055 172 R CA 0.723 56.869 56.100 0.076 0.000 0.995 172 R CB -0.013 30.333 30.300 0.077 0.000 0.893 172 R HN 0.090 nan 8.270 nan 0.000 0.459 173 K N 0.412 120.814 120.400 0.004 0.000 2.168 173 K HA 0.053 4.375 4.320 0.003 0.000 0.201 173 K C 1.944 178.509 176.600 -0.059 0.000 1.049 173 K CA 0.878 57.154 56.287 -0.018 0.000 0.974 173 K CB 0.090 32.593 32.500 0.004 0.000 0.792 173 K HN 0.069 nan 8.250 nan 0.000 0.463 174 Q N 0.397 120.142 119.800 -0.092 0.000 2.050 174 Q HA -0.045 4.297 4.340 0.003 0.000 0.202 174 Q C -0.241 175.634 176.000 -0.208 0.000 0.980 174 Q CA 1.225 56.938 55.803 -0.149 0.000 0.840 174 Q CB -0.052 28.569 28.738 -0.195 0.000 0.898 174 Q HN 0.202 nan 8.270 nan 0.000 0.424 175 N N 0.686 119.209 118.700 -0.295 0.000 2.904 175 N HA 0.129 4.870 4.740 0.003 0.000 0.257 175 N C -2.413 173.013 175.510 -0.140 0.000 1.363 175 N CA -1.045 51.848 53.050 -0.262 0.000 0.856 175 N CB 1.358 39.576 38.487 -0.448 0.000 1.166 175 N HN 0.064 nan 8.380 nan 0.000 0.499 176 P HA 0.028 nan 4.420 nan 0.000 0.258 176 P C -0.483 176.800 177.300 -0.027 0.000 1.403 176 P CA 0.387 63.463 63.100 -0.041 0.000 0.826 176 P CB 0.060 31.739 31.700 -0.034 0.000 1.414 177 D N -1.628 118.754 120.400 -0.031 0.000 2.449 177 D HA 0.083 4.725 4.640 0.003 0.000 0.210 177 D C 0.623 176.928 176.300 0.009 0.000 1.094 177 D CA -0.135 53.857 54.000 -0.013 0.000 0.846 177 D CB -0.162 40.627 40.800 -0.017 0.000 1.003 177 D HN 0.112 nan 8.370 nan 0.000 0.504 178 I N 0.817 121.401 120.570 0.024 0.000 2.566 178 I HA 0.354 4.525 4.170 0.003 0.000 0.303 178 I C -0.468 175.690 176.117 0.069 0.000 0.983 178 I CA -1.347 59.995 61.300 0.071 0.000 1.235 178 I CB 2.282 40.358 38.000 0.127 0.000 1.386 178 I HN -0.188 nan 8.210 nan 0.000 0.494 179 V N 6.267 126.225 119.914 0.073 0.000 2.417 179 V HA 0.425 4.547 4.120 0.003 0.000 0.291 179 V C -0.127 176.019 176.094 0.087 0.000 1.024 179 V CA -0.456 61.876 62.300 0.054 0.000 0.861 179 V CB 1.624 33.454 31.823 0.011 0.000 0.985 179 V HN 0.425 nan 8.190 nan 0.000 0.436 180 I N 4.233 124.855 120.570 0.087 0.000 2.405 180 I HA 0.370 4.541 4.170 0.003 0.000 0.280 180 I C -0.488 175.698 176.117 0.115 0.000 1.027 180 I CA -0.066 61.298 61.300 0.108 0.000 1.161 180 I CB 1.304 39.359 38.000 0.093 0.000 1.300 180 I HN 0.526 nan 8.210 nan 0.000 0.463 181 C N 5.366 124.770 119.300 0.175 0.000 2.351 181 C HA 0.378 4.839 4.460 0.003 0.000 0.326 181 C C 0.116 175.300 174.990 0.324 0.000 1.272 181 C CA -0.323 58.815 59.018 0.200 0.000 1.650 181 C CB 1.604 29.438 27.740 0.157 0.000 2.257 181 C HN 0.714 nan 8.230 nan 0.000 0.505 182 Q N 3.132 123.105 119.800 0.289 0.000 2.271 182 Q HA 0.489 4.831 4.340 0.003 0.000 0.258 182 Q C -1.864 174.363 176.000 0.378 0.000 0.936 182 Q CA -0.344 55.661 55.803 0.338 0.000 0.909 182 Q CB 1.258 30.137 28.738 0.236 0.000 1.253 182 Q HN 0.811 nan 8.270 nan 0.000 0.440 183 Y N 6.822 127.323 120.300 0.336 0.000 2.329 183 Y HA 0.292 4.843 4.550 0.003 0.000 0.328 183 Y C 0.031 176.112 175.900 0.302 0.000 0.992 183 Y CA -0.515 57.736 58.100 0.252 0.000 1.151 183 Y CB 0.828 39.384 38.460 0.161 0.000 1.150 183 Y HN 0.959 nan 8.280 nan 0.000 0.450 184 M N 1.810 121.290 119.600 -0.200 0.000 7.319 184 M HA -0.390 4.091 4.480 0.003 0.000 0.298 184 M C 0.316 176.749 176.300 0.220 0.000 0.480 184 M CA 2.297 57.578 55.300 -0.032 0.000 1.311 184 M CB -1.494 31.194 32.600 0.146 0.000 0.421 184 M HN 0.753 nan 8.290 nan 0.000 0.605 185 D N 0.785 121.380 120.400 0.325 0.000 2.339 185 D HA 0.194 4.836 4.640 0.003 0.000 0.217 185 D C -0.092 176.348 176.300 0.233 0.000 1.050 185 D CA 0.409 54.602 54.000 0.321 0.000 0.856 185 D CB 0.062 41.031 40.800 0.282 0.000 0.922 185 D HN 0.324 nan 8.370 nan 0.000 0.518 186 D N 0.436 121.040 120.400 0.340 0.000 2.181 186 D HA 0.349 4.990 4.640 0.003 0.000 0.248 186 D C -0.491 175.955 176.300 0.243 0.000 1.020 186 D CA -0.522 53.624 54.000 0.243 0.000 0.891 186 D CB 2.357 43.348 40.800 0.319 0.000 1.187 186 D HN -0.118 nan 8.370 nan 0.000 0.443 187 L N 2.361 123.600 121.223 0.026 0.000 2.349 187 L HA 0.309 4.651 4.340 0.003 0.000 0.278 187 L C -1.526 175.326 176.870 -0.031 0.000 0.996 187 L CA -0.624 54.273 54.840 0.095 0.000 0.825 187 L CB 1.018 43.081 42.059 0.008 0.000 1.243 187 L HN 0.219 nan 8.230 nan 0.000 0.412 188 Y N 4.020 124.386 120.300 0.109 0.000 2.331 188 Y HA 0.629 5.180 4.550 0.002 0.000 0.338 188 Y C -0.161 175.783 175.900 0.074 0.000 0.992 188 Y CA -1.060 57.101 58.100 0.102 0.000 1.121 188 Y CB 1.663 40.202 38.460 0.132 0.000 1.184 188 Y HN 0.248 nan 8.280 nan 0.000 0.469 189 V N 1.926 121.937 119.914 0.163 0.000 2.407 189 V HA 0.864 4.985 4.120 0.003 0.000 0.291 189 V C 0.168 176.353 176.094 0.152 0.000 1.018 189 V CA -0.904 61.472 62.300 0.127 0.000 0.842 189 V CB 1.301 33.159 31.823 0.058 0.000 0.996 189 V HN 0.916 nan 8.190 nan 0.000 0.426 190 G N 2.574 111.461 108.800 0.145 0.000 2.513 190 G HA2 0.742 4.703 3.960 0.003 0.000 0.317 190 G HA3 0.742 4.703 3.960 0.003 0.000 0.317 190 G C -0.539 174.441 174.900 0.134 0.000 1.277 190 G CA -0.319 44.864 45.100 0.138 0.000 0.955 190 G HN 1.122 nan 8.290 nan 0.000 0.484 191 S N 0.252 116.052 115.700 0.167 0.000 2.541 191 S HA 0.383 4.854 4.470 0.003 0.000 0.271 191 S C -0.837 173.766 174.600 0.006 0.000 1.133 191 S CA -0.811 57.462 58.200 0.122 0.000 0.876 191 S CB 2.178 65.520 63.200 0.237 0.000 1.105 191 S HN 0.313 nan 8.310 nan 0.000 0.470 192 D N 1.724 122.120 120.400 -0.007 0.000 2.400 192 D HA 0.299 4.940 4.640 0.003 0.000 0.243 192 D C 0.178 176.460 176.300 -0.030 0.000 1.184 192 D CA -0.016 53.957 54.000 -0.044 0.000 0.853 192 D CB -0.264 40.518 40.800 -0.031 0.000 0.944 192 D HN 0.258 nan 8.370 nan 0.000 0.501 193 L N 0.728 121.953 121.223 0.004 0.000 2.505 193 L HA 0.267 4.609 4.340 0.003 0.000 0.226 193 L C 0.897 177.764 176.870 -0.005 0.000 1.211 193 L CA -0.554 54.310 54.840 0.040 0.000 0.828 193 L CB 0.161 42.306 42.059 0.144 0.000 1.331 193 L HN 0.041 nan 8.230 nan 0.000 0.513 194 E N -0.817 119.404 120.200 0.036 0.000 2.248 194 E HA 0.268 4.619 4.350 0.003 0.000 0.272 194 E C 0.852 177.499 176.600 0.078 0.000 1.008 194 E CA -0.408 56.008 56.400 0.027 0.000 0.856 194 E CB 0.545 30.263 29.700 0.030 0.000 1.120 194 E HN 0.391 nan 8.360 nan 0.000 0.397 195 I N 2.672 123.282 120.570 0.066 0.000 2.113 195 I HA -0.212 3.960 4.170 0.003 0.000 0.242 195 I C 1.821 178.020 176.117 0.138 0.000 1.064 195 I CA 2.752 64.125 61.300 0.122 0.000 1.320 195 I CB -0.900 37.156 38.000 0.093 0.000 1.028 195 I HN 0.832 nan 8.210 nan 0.000 0.406 196 G N -0.804 108.050 108.800 0.090 0.000 2.514 196 G HA2 -0.323 3.638 3.960 0.003 0.000 0.217 196 G HA3 -0.323 3.638 3.960 0.003 0.000 0.217 196 G C 1.511 176.458 174.900 0.079 0.000 1.198 196 G CA 1.067 46.211 45.100 0.073 0.000 0.780 196 G HN 0.601 nan 8.290 nan 0.000 0.565 197 Q N -0.860 118.991 119.800 0.084 0.000 2.119 197 Q HA -0.085 4.257 4.340 0.003 0.000 0.201 197 Q C 2.262 178.326 176.000 0.107 0.000 0.972 197 Q CA 1.369 57.220 55.803 0.080 0.000 0.847 197 Q CB -0.237 28.542 28.738 0.069 0.000 0.903 197 Q HN 0.755 nan 8.270 nan 0.000 0.433 198 H N 0.957 120.050 119.070 0.038 0.000 2.276 198 H HA 0.011 4.568 4.556 0.003 0.000 0.301 198 H C 1.970 177.329 175.328 0.051 0.000 1.073 198 H CA 1.607 57.681 56.048 0.044 0.000 1.311 198 H CB 0.220 30.000 29.762 0.029 0.000 1.379 198 H HN -0.023 nan 8.280 nan 0.000 0.494 199 R N -0.805 119.725 120.500 0.050 0.000 2.148 199 R HA -0.071 4.271 4.340 0.003 0.000 0.227 199 R C 2.062 178.352 176.300 -0.017 0.000 1.103 199 R CA 1.583 57.674 56.100 -0.016 0.000 0.983 199 R CB -0.027 30.308 30.300 0.059 0.000 0.874 199 R HN 0.389 nan 8.270 nan 0.000 0.451 200 T N 0.487 115.052 114.554 0.019 0.000 2.857 200 T HA -0.090 4.261 4.350 0.003 0.000 0.266 200 T C 1.611 176.338 174.700 0.044 0.000 1.048 200 T CA 1.059 63.178 62.100 0.031 0.000 1.139 200 T CB -0.010 68.883 68.868 0.041 0.000 0.874 200 T HN 0.025 nan 8.240 nan 0.000 0.455 201 K N 1.035 121.464 120.400 0.048 0.000 2.283 201 K HA 0.084 4.406 4.320 0.003 0.000 0.202 201 K C 1.841 178.536 176.600 0.158 0.000 1.048 201 K CA 0.703 57.067 56.287 0.129 0.000 0.948 201 K CB -0.475 32.089 32.500 0.106 0.000 0.742 201 K HN 0.217 nan 8.250 nan 0.000 0.458 202 I N 0.713 121.273 120.570 -0.017 0.000 2.206 202 I HA -0.143 4.029 4.170 0.003 0.000 0.239 202 I C 2.159 178.235 176.117 -0.067 0.000 1.078 202 I CA 1.016 62.260 61.300 -0.092 0.000 1.367 202 I CB -0.982 36.922 38.000 -0.161 0.000 1.078 202 I HN 0.311 nan 8.210 nan 0.000 0.413 203 E N 1.139 121.320 120.200 -0.032 0.000 2.147 203 E HA -0.303 4.049 4.350 0.003 0.000 0.199 203 E C 1.992 178.596 176.600 0.007 0.000 1.005 203 E CA 1.634 58.026 56.400 -0.013 0.000 0.810 203 E CB -0.108 29.596 29.700 0.006 0.000 0.736 203 E HN 0.511 nan 8.360 nan 0.000 0.460 204 E N -0.204 120.027 120.200 0.050 0.000 2.110 204 E HA -0.157 4.195 4.350 0.003 0.000 0.193 204 E C 2.188 178.834 176.600 0.077 0.000 0.988 204 E CA 0.660 57.133 56.400 0.121 0.000 0.804 204 E CB -0.118 29.724 29.700 0.236 0.000 0.745 204 E HN 0.201 nan 8.360 nan 0.000 0.458 205 L N 1.085 122.221 121.223 -0.145 0.000 2.109 205 L HA -0.066 4.276 4.340 0.003 0.000 0.207 205 L C 2.352 179.072 176.870 -0.251 0.000 1.086 205 L CA 1.525 56.038 54.840 -0.545 0.000 0.760 205 L CB -0.577 40.899 42.059 -0.971 0.000 0.910 205 L HN 0.152 nan 8.230 nan 0.000 0.437 206 R N -0.866 119.549 120.500 -0.142 0.000 2.235 206 R HA -0.104 4.238 4.340 0.003 0.000 0.213 206 R C 2.059 178.357 176.300 -0.003 0.000 1.059 206 R CA 0.556 56.609 56.100 -0.078 0.000 0.997 206 R CB 0.249 30.512 30.300 -0.061 0.000 0.884 206 R HN 0.477 nan 8.270 nan 0.000 0.462 207 Q N -0.733 119.087 119.800 0.032 0.000 2.062 207 Q HA -0.170 4.172 4.340 0.003 0.000 0.196 207 Q C 1.828 177.923 176.000 0.159 0.000 0.967 207 Q CA 1.547 57.399 55.803 0.081 0.000 0.832 207 Q CB -0.452 28.336 28.738 0.083 0.000 0.899 207 Q HN 0.624 nan 8.270 nan 0.000 0.442 208 H N 0.005 119.105 119.070 0.050 0.000 2.319 208 H HA -0.129 4.429 4.556 0.003 0.000 0.299 208 H C 1.841 177.284 175.328 0.191 0.000 1.092 208 H CA 0.844 56.963 56.048 0.119 0.000 1.302 208 H CB 0.344 30.163 29.762 0.096 0.000 1.373 208 H HN 0.052 nan 8.280 nan 0.000 0.497 209 L N 0.511 121.784 121.223 0.083 0.000 2.046 209 L HA -0.172 4.170 4.340 0.003 0.000 0.208 209 L C 2.577 179.562 176.870 0.192 0.000 1.077 209 L CA 1.029 55.881 54.840 0.020 0.000 0.747 209 L CB -0.949 41.047 42.059 -0.105 0.000 0.896 209 L HN 0.366 nan 8.230 nan 0.000 0.432 210 L N 0.605 121.916 121.223 0.147 0.000 2.127 210 L HA -0.174 4.167 4.340 0.003 0.000 0.211 210 L C 2.091 179.065 176.870 0.174 0.000 1.089 210 L CA 1.373 56.295 54.840 0.137 0.000 0.757 210 L CB -0.584 41.525 42.059 0.083 0.000 0.899 210 L HN 0.410 nan 8.230 nan 0.000 0.434 211 R N -2.677 117.948 120.500 0.208 0.000 4.624 211 R HA 0.076 4.418 4.340 0.003 0.000 0.214 211 R C -0.064 176.236 176.300 0.000 0.000 2.026 211 R CA 0.344 56.498 56.100 0.091 0.000 1.676 211 R CB -0.705 29.626 30.300 0.050 0.000 1.291 211 R HN 0.471 nan 8.270 nan 0.000 0.739 212 W N -0.795 120.550 121.300 0.075 0.000 5.446 212 W HA 0.327 4.988 4.660 0.003 0.000 0.160 212 W C 0.356 176.936 176.519 0.100 0.000 3.150 212 W CA 0.591 57.982 57.345 0.077 0.000 1.891 212 W CB 0.410 29.903 29.460 0.056 0.000 0.998 212 W HN 0.397 nan 8.180 nan 0.000 1.058 234 L N 1.908 123.099 121.223 -0.053 0.000 2.334 234 L HA 0.513 4.855 4.340 0.003 0.000 0.270 234 L C -0.315 176.278 176.870 -0.462 0.000 1.018 234 L CA -0.626 54.216 54.840 0.003 0.000 0.811 234 L CB 0.919 43.141 42.059 0.272 0.000 1.271 234 L HN 0.303 nan 8.230 nan 0.000 0.443 235 H N 1.003 119.995 119.070 -0.130 0.000 2.866 235 H HA 0.332 4.889 4.556 0.003 0.000 0.287 235 H C -2.049 172.776 175.328 -0.838 0.000 1.106 235 H CA -1.507 54.342 56.048 -0.330 0.000 1.396 235 H CB 1.010 30.669 29.762 -0.173 0.000 1.469 235 H HN 0.361 nan 8.280 nan 0.000 0.500 236 P HA -0.167 nan 4.420 nan 0.000 0.216 236 P C 1.364 178.264 177.300 -0.666 0.000 1.153 236 P CA 1.222 63.580 63.100 -1.236 0.000 0.848 236 P CB 0.357 31.652 31.700 -0.676 0.000 0.787 237 D N -0.409 119.770 120.400 -0.367 0.000 2.411 237 D HA -0.185 4.457 4.640 0.003 0.000 0.226 237 D C 1.465 177.679 176.300 -0.144 0.000 0.988 237 D CA 0.968 54.855 54.000 -0.188 0.000 0.938 237 D CB -0.106 40.623 40.800 -0.118 0.000 0.883 237 D HN 0.120 nan 8.370 nan 0.000 0.525 238 K N -0.511 119.744 120.400 -0.242 0.000 2.360 238 K HA 0.092 4.413 4.320 0.003 0.000 0.196 238 K C -0.277 176.390 176.600 0.112 0.000 1.049 238 K CA -0.260 55.981 56.287 -0.077 0.000 1.049 238 K CB 0.229 32.696 32.500 -0.054 0.000 0.881 238 K HN -0.007 nan 8.250 nan 0.000 0.542 239 W N 1.909 123.251 121.300 0.069 0.000 2.338 239 W HA 0.387 5.048 4.660 0.003 0.000 0.307 239 W C 0.360 176.918 176.519 0.063 0.000 1.167 239 W CA -0.722 56.670 57.345 0.078 0.000 1.208 239 W CB 0.125 29.623 29.460 0.064 0.000 1.228 239 W HN 0.063 nan 8.180 nan 0.000 0.499 240 T N -1.886 112.845 114.554 0.294 0.000 2.626 240 T HA 0.524 4.875 4.350 0.003 0.000 0.299 240 T C -1.203 173.600 174.700 0.173 0.000 1.181 240 T CA -0.821 61.400 62.100 0.201 0.000 1.053 240 T CB 1.508 70.468 68.868 0.154 0.000 1.566 240 T HN -0.058 nan 8.240 nan 0.000 0.486 241 V N 2.960 122.965 119.914 0.153 0.000 2.304 241 V HA 0.316 4.437 4.120 0.003 0.000 0.262 241 V C 0.155 176.332 176.094 0.138 0.000 1.061 241 V CA -0.719 61.667 62.300 0.143 0.000 0.872 241 V CB 0.380 32.291 31.823 0.147 0.000 1.077 241 V HN 0.704 nan 8.190 nan 0.000 0.480 242 Q N 6.093 125.970 119.800 0.128 0.000 2.349 242 Q HA 0.153 4.495 4.340 0.003 0.000 0.287 242 Q C -1.985 174.106 176.000 0.151 0.000 1.044 242 Q CA -1.027 54.855 55.803 0.131 0.000 0.918 242 Q CB 0.137 28.947 28.738 0.121 0.000 1.242 242 Q HN 0.465 nan 8.270 nan 0.000 0.405 243 P HA 0.263 nan 4.420 nan 0.000 0.279 243 P C -0.360 177.010 177.300 0.116 0.000 1.239 243 P CA -0.265 62.901 63.100 0.110 0.000 0.789 243 P CB 0.800 32.544 31.700 0.074 0.000 0.933 244 I N 3.052 123.685 120.570 0.105 0.000 2.416 244 I HA 0.119 4.291 4.170 0.003 0.000 0.288 244 I C 0.803 176.956 176.117 0.060 0.000 1.051 244 I CA -0.659 60.709 61.300 0.113 0.000 1.375 244 I CB 1.039 39.110 38.000 0.119 0.000 1.407 244 I HN 0.161 nan 8.210 nan 0.000 0.516 245 V N 5.742 125.703 119.914 0.077 0.000 2.547 245 V HA 0.597 4.718 4.120 0.003 0.000 0.299 245 V C -0.331 175.802 176.094 0.065 0.000 1.040 245 V CA -0.872 61.462 62.300 0.056 0.000 0.913 245 V CB 1.729 33.588 31.823 0.060 0.000 0.992 245 V HN 0.495 nan 8.190 nan 0.000 0.449 246 L N 4.659 125.917 121.223 0.057 0.000 2.322 246 L HA 0.580 4.921 4.340 0.003 0.000 0.279 246 L C -1.989 174.949 176.870 0.112 0.000 1.036 246 L CA -1.764 53.127 54.840 0.084 0.000 0.807 246 L CB 2.014 44.115 42.059 0.069 0.000 1.226 246 L HN 0.548 nan 8.230 nan 0.000 0.433 247 P HA 0.135 nan 4.420 nan 0.000 0.268 247 P C -1.134 176.269 177.300 0.170 0.000 1.204 247 P CA -0.128 63.034 63.100 0.103 0.000 0.768 247 P CB 0.923 32.664 31.700 0.068 0.000 0.842 248 E N 2.220 122.447 120.200 0.046 0.000 2.210 248 E HA 0.453 4.805 4.350 0.003 0.000 0.266 248 E C -0.468 176.041 176.600 -0.151 0.000 0.883 248 E CA -0.734 55.716 56.400 0.083 0.000 0.761 248 E CB 2.102 31.857 29.700 0.093 0.000 1.156 248 E HN 0.348 nan 8.360 nan 0.000 0.412 249 K N 1.495 121.711 120.400 -0.308 0.000 2.509 249 K HA 0.231 4.553 4.320 0.003 0.000 0.266 249 K C -0.383 176.057 176.600 -0.266 0.000 0.987 249 K CA -0.830 55.197 56.287 -0.434 0.000 0.868 249 K CB 1.576 33.593 32.500 -0.805 0.000 1.421 249 K HN 0.265 nan 8.250 nan 0.000 0.444 250 D N 0.627 120.913 120.400 -0.190 0.000 2.077 250 D HA -0.110 4.532 4.640 0.003 0.000 0.193 250 D C 0.558 176.831 176.300 -0.045 0.000 0.989 250 D CA 1.551 55.507 54.000 -0.073 0.000 0.831 250 D CB 0.010 40.773 40.800 -0.062 0.000 0.979 250 D HN 0.501 nan 8.370 nan 0.000 0.449 251 S N -1.337 114.287 115.700 -0.127 0.000 2.568 251 S HA 0.598 5.069 4.470 0.003 0.000 0.302 251 S C -1.235 173.268 174.600 -0.162 0.000 1.082 251 S CA -0.993 57.190 58.200 -0.028 0.000 1.009 251 S CB 1.447 64.645 63.200 -0.003 0.000 1.069 251 S HN 0.161 nan 8.310 nan 0.000 0.500 252 W N 1.345 122.645 121.300 0.000 0.000 2.532 252 W HA 0.553 5.214 4.660 0.003 0.000 0.321 252 W C 0.548 177.068 176.519 0.002 0.000 1.037 252 W CA -0.479 56.867 57.345 0.001 0.000 1.220 252 W CB 1.782 31.242 29.460 0.000 0.000 1.361 252 W HN 0.920 nan 8.180 nan 0.000 0.468 253 T N -1.922 112.749 114.554 0.195 0.000 2.897 253 T HA 0.323 4.675 4.350 0.003 0.000 0.278 253 T C 0.844 175.628 174.700 0.140 0.000 0.981 253 T CA -0.716 61.459 62.100 0.125 0.000 0.973 253 T CB 1.138 70.046 68.868 0.066 0.000 1.092 253 T HN 0.186 nan 8.240 nan 0.000 0.543 254 V N 1.465 121.434 119.914 0.091 0.000 2.343 254 V HA -0.183 3.938 4.120 0.003 0.000 0.247 254 V C 2.852 178.997 176.094 0.085 0.000 1.051 254 V CA 2.181 64.527 62.300 0.077 0.000 1.036 254 V CB -1.279 30.574 31.823 0.050 0.000 0.654 254 V HN 0.984 nan 8.190 nan 0.000 0.451 255 N N 0.269 119.015 118.700 0.077 0.000 2.013 255 N HA -0.245 4.496 4.740 0.003 0.000 0.195 255 N C 1.597 177.172 175.510 0.109 0.000 1.051 255 N CA 1.993 55.087 53.050 0.073 0.000 0.851 255 N CB -0.142 38.375 38.487 0.050 0.000 1.044 255 N HN 0.425 nan 8.380 nan 0.000 0.422 256 D N 1.015 121.495 120.400 0.134 0.000 2.133 256 D HA -0.181 4.461 4.640 0.003 0.000 0.192 256 D C 2.041 178.533 176.300 0.320 0.000 1.001 256 D CA 1.047 55.173 54.000 0.212 0.000 0.844 256 D CB -0.462 40.472 40.800 0.223 0.000 0.944 256 D HN 0.449 nan 8.370 nan 0.000 0.447 257 I N 0.716 121.455 120.570 0.282 0.000 2.286 257 I HA -0.274 3.898 4.170 0.003 0.000 0.248 257 I C 2.488 178.665 176.117 0.100 0.000 1.115 257 I CA 0.974 62.370 61.300 0.159 0.000 1.392 257 I CB -0.267 37.770 38.000 0.060 0.000 1.065 257 I HN 0.055 nan 8.210 nan 0.000 0.418 258 Q N 0.981 120.840 119.800 0.098 0.000 1.993 258 Q HA -0.228 4.113 4.340 0.003 0.000 0.202 258 Q C 2.236 178.301 176.000 0.108 0.000 0.984 258 Q CA 1.450 57.302 55.803 0.081 0.000 0.837 258 Q CB -0.253 28.529 28.738 0.073 0.000 0.902 258 Q HN 0.475 nan 8.270 nan 0.000 0.423 259 K N 0.541 121.021 120.400 0.134 0.000 2.074 259 K HA -0.198 4.124 4.320 0.003 0.000 0.209 259 K C 2.183 178.892 176.600 0.180 0.000 1.048 259 K CA 1.156 57.547 56.287 0.174 0.000 0.926 259 K CB -0.337 32.255 32.500 0.154 0.000 0.713 259 K HN 0.105 nan 8.250 nan 0.000 0.444 260 L N 1.041 122.365 121.223 0.168 0.000 1.994 260 L HA -0.159 4.182 4.340 0.003 0.000 0.208 260 L C 2.113 179.003 176.870 0.035 0.000 1.071 260 L CA 1.511 56.433 54.840 0.136 0.000 0.745 260 L CB -0.472 41.687 42.059 0.166 0.000 0.892 260 L HN -0.119 nan 8.230 nan 0.000 0.431 261 V N 0.387 120.313 119.914 0.020 0.000 2.490 261 V HA -0.206 3.916 4.120 0.003 0.000 0.250 261 V C 2.568 178.645 176.094 -0.029 0.000 1.061 261 V CA 1.717 64.004 62.300 -0.021 0.000 1.064 261 V CB -1.392 30.424 31.823 -0.012 0.000 0.670 261 V HN 0.689 nan 8.190 nan 0.000 0.461 262 G N -0.574 108.242 108.800 0.028 0.000 2.433 262 G HA2 -0.312 3.649 3.960 0.003 0.000 0.216 262 G HA3 -0.312 3.649 3.960 0.003 0.000 0.216 262 G C 1.624 176.346 174.900 -0.298 0.000 1.186 262 G CA 1.062 46.191 45.100 0.049 0.000 0.779 262 G HN 0.478 nan 8.290 nan 0.000 0.543 263 K N -0.119 119.997 120.400 -0.473 0.000 2.063 263 K HA 0.005 4.327 4.320 0.003 0.000 0.208 263 K C 2.557 178.878 176.600 -0.466 0.000 1.048 263 K CA 0.976 56.654 56.287 -1.015 0.000 0.928 263 K CB -0.276 32.031 32.500 -0.321 0.000 0.713 263 K HN 0.334 nan 8.250 nan 0.000 0.442 264 L N 0.963 122.050 121.223 -0.226 0.000 1.994 264 L HA -0.235 4.106 4.340 0.003 0.000 0.208 264 L C 2.406 179.178 176.870 -0.163 0.000 1.071 264 L CA 1.744 56.492 54.840 -0.153 0.000 0.745 264 L CB -0.718 41.272 42.059 -0.114 0.000 0.892 264 L HN 0.380 nan 8.230 nan 0.000 0.431 265 N N -0.470 118.144 118.700 -0.143 0.000 2.192 265 N HA -0.305 4.437 4.740 0.003 0.000 0.188 265 N C 1.666 177.104 175.510 -0.120 0.000 1.013 265 N CA 1.792 54.776 53.050 -0.110 0.000 0.863 265 N CB -0.351 38.102 38.487 -0.057 0.000 0.990 265 N HN 0.457 nan 8.380 nan 0.000 0.430 266 W N 0.912 121.960 121.300 -0.420 0.000 2.413 266 W HA 0.134 4.797 4.660 0.004 0.000 0.315 266 W C 2.272 178.556 176.519 -0.392 0.000 1.186 266 W CA 2.004 59.076 57.345 -0.454 0.000 1.326 266 W CB -0.954 27.964 29.460 -0.904 0.000 1.153 266 W HN 0.105 nan 8.180 nan 0.000 0.489 267 A N 0.657 123.180 122.820 -0.496 0.000 2.139 267 A HA -0.240 4.082 4.320 0.003 0.000 0.221 267 A C 2.091 179.433 177.584 -0.403 0.000 1.159 267 A CA 2.493 54.132 52.037 -0.663 0.000 0.662 267 A CB -1.527 17.288 19.000 -0.309 0.000 0.796 267 A HN 0.514 nan 8.150 nan 0.000 0.463 268 S N -0.510 114.999 115.700 -0.318 0.000 2.447 268 S HA -0.229 4.243 4.470 0.003 0.000 0.233 268 S C 1.768 176.176 174.600 -0.321 0.000 1.006 268 S CA 1.268 59.327 58.200 -0.234 0.000 0.957 268 S CB -0.494 62.597 63.200 -0.183 0.000 0.773 268 S HN 0.721 nan 8.310 nan 0.000 0.507 269 Q N 0.341 119.840 119.800 -0.501 0.000 2.224 269 Q HA 0.123 4.465 4.340 0.003 0.000 0.203 269 Q C 1.944 177.569 176.000 -0.625 0.000 0.970 269 Q CA 1.459 56.871 55.803 -0.651 0.000 0.865 269 Q CB -0.275 27.821 28.738 -1.071 0.000 0.922 269 Q HN 0.661 nan 8.270 nan 0.000 0.445 270 I N -1.610 118.595 120.570 -0.609 0.000 3.081 270 I HA -0.052 4.119 4.170 0.003 0.000 0.274 270 I C -0.126 175.557 176.117 -0.724 0.000 1.178 270 I CA 0.344 61.274 61.300 -0.616 0.000 1.460 270 I CB 0.575 38.179 38.000 -0.659 0.000 1.137 270 I HN 0.034 nan 8.210 nan 0.000 0.443 271 Y N 0.488 120.602 120.300 -0.310 0.000 2.646 271 Y HA 0.319 4.870 4.550 0.002 0.000 0.334 271 Y C -1.986 173.785 175.900 -0.214 0.000 1.004 271 Y CA -2.051 55.906 58.100 -0.238 0.000 1.301 271 Y CB 0.546 38.871 38.460 -0.225 0.000 1.093 271 Y HN -0.127 nan 8.280 nan 0.000 0.530 272 P HA -0.171 nan 4.420 nan 0.000 0.218 272 P C 1.703 178.966 177.300 -0.063 0.000 1.146 272 P CA 1.801 64.846 63.100 -0.092 0.000 0.813 272 P CB 0.378 32.020 31.700 -0.096 0.000 0.778 273 G N -0.287 108.490 108.800 -0.038 0.000 2.432 273 G HA2 -0.168 3.794 3.960 0.003 0.000 0.219 273 G HA3 -0.168 3.794 3.960 0.003 0.000 0.219 273 G C 0.672 175.535 174.900 -0.061 0.000 1.135 273 G CA -0.090 44.983 45.100 -0.045 0.000 0.767 273 G HN 0.251 nan 8.290 nan 0.000 0.550 274 I N 1.350 121.879 120.570 -0.068 0.000 2.919 274 I HA -0.023 4.149 4.170 0.003 0.000 0.299 274 I C 0.146 176.209 176.117 -0.090 0.000 1.221 274 I CA 0.810 62.053 61.300 -0.095 0.000 1.424 274 I CB 0.366 38.299 38.000 -0.112 0.000 1.358 274 I HN 0.069 nan 8.210 nan 0.000 0.551 275 K N 5.620 125.967 120.400 -0.088 0.000 2.259 275 K HA 0.448 4.769 4.320 0.003 0.000 0.252 275 K C 0.195 176.745 176.600 -0.085 0.000 0.936 275 K CA -0.601 55.638 56.287 -0.080 0.000 0.810 275 K CB 2.612 35.070 32.500 -0.070 0.000 1.143 275 K HN 0.487 nan 8.250 nan 0.000 0.427 276 V N -0.850 119.017 119.914 -0.077 0.000 3.330 276 V HA 0.184 4.306 4.120 0.003 0.000 0.309 276 V C 1.154 177.207 176.094 -0.069 0.000 1.481 276 V CA -0.255 61.998 62.300 -0.078 0.000 1.068 276 V CB 0.322 32.101 31.823 -0.072 0.000 0.935 276 V HN 0.546 nan 8.190 nan 0.000 0.453 277 R N 1.105 121.568 120.500 -0.062 0.000 2.094 277 R HA -0.096 4.245 4.340 0.003 0.000 0.239 277 R C 2.313 178.578 176.300 -0.058 0.000 1.137 277 R CA 2.292 58.360 56.100 -0.053 0.000 0.943 277 R CB -0.833 29.439 30.300 -0.048 0.000 0.850 277 R HN 0.500 nan 8.270 nan 0.000 0.433 278 Q N 0.327 120.087 119.800 -0.067 0.000 2.096 278 Q HA -0.084 4.258 4.340 0.003 0.000 0.204 278 Q C 2.309 178.257 176.000 -0.087 0.000 0.982 278 Q CA 1.450 57.208 55.803 -0.074 0.000 0.850 278 Q CB -0.414 28.274 28.738 -0.082 0.000 0.901 278 Q HN 0.380 nan 8.270 nan 0.000 0.422 279 L N -0.630 120.531 121.223 -0.103 0.000 2.017 279 L HA -0.204 4.138 4.340 0.003 0.000 0.208 279 L C 2.667 179.489 176.870 -0.079 0.000 1.073 279 L CA 0.965 55.734 54.840 -0.118 0.000 0.745 279 L CB -0.713 41.262 42.059 -0.139 0.000 0.894 279 L HN 0.217 nan 8.230 nan 0.000 0.432 280 C N 0.227 119.491 119.300 -0.060 0.000 2.413 280 C HA -0.173 4.289 4.460 0.003 0.000 0.277 280 C C 2.829 177.799 174.990 -0.034 0.000 1.265 280 C CA 0.833 59.828 59.018 -0.039 0.000 1.752 280 C CB -0.785 26.935 27.740 -0.033 0.000 1.998 280 C HN 0.438 nan 8.230 nan 0.000 0.489 281 K N 0.685 121.061 120.400 -0.040 0.000 2.063 281 K HA -0.115 4.207 4.320 0.003 0.000 0.208 281 K C 1.726 178.307 176.600 -0.031 0.000 1.048 281 K CA 1.177 57.444 56.287 -0.033 0.000 0.928 281 K CB -0.366 32.112 32.500 -0.037 0.000 0.713 281 K HN 0.509 nan 8.250 nan 0.000 0.442 282 L N 0.658 121.856 121.223 -0.042 0.000 2.351 282 L HA -0.198 4.144 4.340 0.003 0.000 0.220 282 L C 1.735 178.594 176.870 -0.019 0.000 1.127 282 L CA 0.539 55.357 54.840 -0.038 0.000 0.786 282 L CB -0.346 41.676 42.059 -0.061 0.000 0.914 282 L HN 0.146 nan 8.230 nan 0.000 0.443 283 L N -0.990 120.223 121.223 -0.017 0.000 2.513 283 L HA 0.128 4.470 4.340 0.003 0.000 0.222 283 L C 1.123 177.991 176.870 -0.002 0.000 1.096 283 L CA 0.444 55.282 54.840 -0.003 0.000 0.857 283 L CB -0.446 41.613 42.059 0.000 0.000 1.026 283 L HN 0.047 nan 8.230 nan 0.000 0.469 284 R N 0.871 121.367 120.500 -0.007 0.000 2.486 284 R HA 0.286 4.628 4.340 0.003 0.000 0.304 284 R C 0.485 176.784 176.300 -0.002 0.000 0.913 284 R CA 0.989 57.086 56.100 -0.005 0.000 1.124 284 R CB -0.668 29.626 30.300 -0.009 0.000 0.891 284 R HN 0.337 nan 8.270 nan 0.000 0.410 285 G N 1.258 110.059 108.800 0.001 0.000 2.576 285 G HA2 -0.182 3.779 3.960 0.003 0.000 0.686 285 G HA3 -0.182 3.779 3.960 0.003 0.000 0.686 285 G C -0.161 174.742 174.900 0.006 0.000 1.242 285 G CA -0.422 44.680 45.100 0.003 0.000 0.819 285 G HN 0.550 nan 8.290 nan 0.000 0.655 286 T N -0.565 113.992 114.554 0.006 0.000 3.855 286 T HA 0.507 4.858 4.350 0.003 0.000 0.306 286 T C 0.745 175.451 174.700 0.010 0.000 1.575 286 T CA 0.103 62.208 62.100 0.008 0.000 1.214 286 T CB -0.154 68.719 68.868 0.007 0.000 1.262 286 T HN 0.798 nan 8.240 nan 0.000 0.883 287 K N 1.164 121.571 120.400 0.012 0.000 2.102 287 K HA 0.678 5.000 4.320 0.003 0.000 0.244 287 K C 0.500 177.109 176.600 0.015 0.000 1.021 287 K CA -0.777 55.518 56.287 0.013 0.000 0.913 287 K CB 0.459 32.968 32.500 0.015 0.000 1.062 287 K HN 0.347 nan 8.250 nan 0.000 0.485 288 A N 0.977 123.806 122.820 0.015 0.000 2.492 288 A HA 0.007 4.329 4.320 0.003 0.000 0.236 288 A C 0.993 178.589 177.584 0.020 0.000 1.078 288 A CA -0.374 51.672 52.037 0.016 0.000 0.773 288 A CB -0.019 18.990 19.000 0.014 0.000 1.023 288 A HN 0.694 nan 8.150 nan 0.000 0.504 289 L N 1.168 122.402 121.223 0.020 0.000 2.240 289 L HA -0.038 4.304 4.340 0.003 0.000 0.211 289 L C 2.587 179.474 176.870 0.028 0.000 1.106 289 L CA 2.755 57.610 54.840 0.025 0.000 0.793 289 L CB -0.543 41.528 42.059 0.021 0.000 0.927 289 L HN 0.928 nan 8.230 nan 0.000 0.446 290 T N -3.512 111.055 114.554 0.022 0.000 3.081 290 T HA -0.007 4.345 4.350 0.003 0.000 0.255 290 T C 0.872 175.588 174.700 0.026 0.000 1.113 290 T CA -0.201 61.911 62.100 0.021 0.000 1.082 290 T CB -0.434 68.441 68.868 0.012 0.000 0.939 290 T HN 0.379 nan 8.240 nan 0.000 0.506 291 E N 1.882 122.099 120.200 0.027 0.000 2.568 291 E HA 0.095 4.447 4.350 0.003 0.000 0.262 291 E C -0.732 175.894 176.600 0.043 0.000 0.961 291 E CA -0.309 56.108 56.400 0.030 0.000 0.945 291 E CB 0.468 30.184 29.700 0.027 0.000 0.924 291 E HN 0.135 nan 8.360 nan 0.000 0.467 292 V N 6.444 126.383 119.914 0.042 0.000 2.432 292 V HA 0.136 4.257 4.120 0.003 0.000 0.271 292 V C 0.186 176.320 176.094 0.067 0.000 1.046 292 V CA -0.480 61.856 62.300 0.060 0.000 0.945 292 V CB 0.598 32.451 31.823 0.049 0.000 0.992 292 V HN 0.588 nan 8.190 nan 0.000 0.471 293 I N 8.006 128.633 120.570 0.095 0.000 2.321 293 I HA 0.388 4.559 4.170 0.003 0.000 0.291 293 I C -2.030 174.137 176.117 0.084 0.000 0.998 293 I CA -2.715 58.630 61.300 0.074 0.000 1.227 293 I CB 1.676 39.713 38.000 0.061 0.000 1.368 293 I HN 0.435 nan 8.210 nan 0.000 0.466 294 P HA 0.292 nan 4.420 nan 0.000 0.287 294 P C -0.308 176.993 177.300 0.002 0.000 1.294 294 P CA -0.431 62.695 63.100 0.044 0.000 0.776 294 P CB 1.124 32.843 31.700 0.031 0.000 0.889 295 L N 2.952 124.164 121.223 -0.019 0.000 2.483 295 L HA 0.149 4.490 4.340 0.003 0.000 0.275 295 L C 1.623 178.455 176.870 -0.063 0.000 1.220 295 L CA 0.271 55.053 54.840 -0.097 0.000 0.833 295 L CB 0.133 42.089 42.059 -0.171 0.000 1.102 295 L HN 0.481 nan 8.230 nan 0.000 0.490 296 T N -2.588 111.919 114.554 -0.079 0.000 2.912 296 T HA 0.189 4.541 4.350 0.003 0.000 0.280 296 T C 0.800 175.465 174.700 -0.057 0.000 0.989 296 T CA -0.868 61.198 62.100 -0.056 0.000 0.995 296 T CB 1.687 70.523 68.868 -0.054 0.000 1.077 296 T HN 0.472 nan 8.240 nan 0.000 0.531 297 E N 0.420 120.596 120.200 -0.042 0.000 2.204 297 E HA -0.086 4.266 4.350 0.003 0.000 0.194 297 E C 1.806 178.377 176.600 -0.047 0.000 0.989 297 E CA 1.083 57.460 56.400 -0.038 0.000 0.824 297 E CB -0.038 29.646 29.700 -0.027 0.000 0.756 297 E HN 0.740 nan 8.360 nan 0.000 0.477 298 E N 0.511 120.680 120.200 -0.051 0.000 2.051 298 E HA -0.028 4.323 4.350 0.003 0.000 0.189 298 E C 1.964 178.519 176.600 -0.075 0.000 0.979 298 E CA 1.115 57.481 56.400 -0.056 0.000 0.803 298 E CB -0.336 29.334 29.700 -0.050 0.000 0.761 298 E HN 0.206 nan 8.360 nan 0.000 0.451 299 A N 1.193 123.957 122.820 -0.093 0.000 1.902 299 A HA -0.238 4.083 4.320 0.003 0.000 0.217 299 A C 1.997 179.495 177.584 -0.143 0.000 1.181 299 A CA 1.601 53.560 52.037 -0.131 0.000 0.623 299 A CB -0.495 18.406 19.000 -0.166 0.000 0.818 299 A HN 0.186 nan 8.150 nan 0.000 0.443 300 E N -0.794 119.333 120.200 -0.122 0.000 2.153 300 E HA -0.191 4.161 4.350 0.003 0.000 0.194 300 E C 1.933 178.486 176.600 -0.079 0.000 0.988 300 E CA 1.270 57.608 56.400 -0.103 0.000 0.811 300 E CB -0.227 29.432 29.700 -0.068 0.000 0.746 300 E HN 0.616 nan 8.360 nan 0.000 0.466 301 L N 1.011 122.192 121.223 -0.069 0.000 2.072 301 L HA -0.114 4.228 4.340 0.003 0.000 0.205 301 L C 2.155 178.983 176.870 -0.069 0.000 1.079 301 L CA 1.864 56.670 54.840 -0.058 0.000 0.752 301 L CB -0.305 41.725 42.059 -0.049 0.000 0.906 301 L HN -0.008 nan 8.230 nan 0.000 0.436 302 E N -0.357 119.793 120.200 -0.083 0.000 2.085 302 E HA -0.238 4.114 4.350 0.003 0.000 0.194 302 E C 2.199 178.739 176.600 -0.100 0.000 0.994 302 E CA 1.716 58.062 56.400 -0.090 0.000 0.801 302 E CB -0.215 29.425 29.700 -0.100 0.000 0.743 302 E HN 0.634 nan 8.360 nan 0.000 0.453 303 L N 0.034 121.188 121.223 -0.114 0.000 2.023 303 L HA -0.112 4.230 4.340 0.003 0.000 0.205 303 L C 2.638 179.462 176.870 -0.077 0.000 1.073 303 L CA 0.934 55.707 54.840 -0.110 0.000 0.745 303 L CB -0.502 41.475 42.059 -0.136 0.000 0.900 303 L HN 0.249 nan 8.230 nan 0.000 0.435 304 A N 0.075 122.857 122.820 -0.064 0.000 1.903 304 A HA -0.348 3.974 4.320 0.003 0.000 0.219 304 A C 2.154 179.706 177.584 -0.055 0.000 1.191 304 A CA 2.421 54.430 52.037 -0.046 0.000 0.638 304 A CB -0.733 18.244 19.000 -0.039 0.000 0.823 304 A HN 0.534 nan 8.150 nan 0.000 0.451 305 E N -0.381 119.781 120.200 -0.063 0.000 2.110 305 E HA -0.206 4.146 4.350 0.003 0.000 0.193 305 E C 1.799 178.345 176.600 -0.091 0.000 0.988 305 E CA 1.395 57.754 56.400 -0.069 0.000 0.804 305 E CB -0.113 29.548 29.700 -0.065 0.000 0.745 305 E HN 0.628 nan 8.360 nan 0.000 0.458 306 N N 0.465 119.103 118.700 -0.102 0.000 2.171 306 N HA -0.095 4.647 4.740 0.003 0.000 0.184 306 N C 1.772 177.191 175.510 -0.152 0.000 1.021 306 N CA 0.924 53.893 53.050 -0.136 0.000 0.854 306 N CB -0.245 38.165 38.487 -0.129 0.000 0.994 306 N HN 0.178 nan 8.380 nan 0.000 0.426 307 R N 1.180 121.617 120.500 -0.106 0.000 2.096 307 R HA -0.097 4.245 4.340 0.003 0.000 0.240 307 R C 1.867 178.101 176.300 -0.110 0.000 1.139 307 R CA 1.112 57.158 56.100 -0.090 0.000 0.952 307 R CB -0.147 30.125 30.300 -0.046 0.000 0.854 307 R HN 0.319 nan 8.270 nan 0.000 0.436 308 E N 0.656 120.798 120.200 -0.096 0.000 2.077 308 E HA -0.163 4.189 4.350 0.003 0.000 0.193 308 E C 2.106 178.627 176.600 -0.132 0.000 0.989 308 E CA 1.045 57.392 56.400 -0.088 0.000 0.800 308 E CB -0.141 29.522 29.700 -0.062 0.000 0.746 308 E HN 0.418 nan 8.360 nan 0.000 0.452 309 I N 0.918 121.379 120.570 -0.182 0.000 2.454 309 I HA -0.244 3.928 4.170 0.003 0.000 0.254 309 I C 2.174 178.003 176.117 -0.479 0.000 1.156 309 I CA 0.877 62.023 61.300 -0.257 0.000 1.433 309 I CB -0.137 37.705 38.000 -0.263 0.000 1.082 309 I HN 0.038 nan 8.210 nan 0.000 0.432 310 L N 0.031 120.968 121.223 -0.477 0.000 2.558 310 L HA -0.005 4.336 4.340 0.003 0.000 0.225 310 L C 1.797 178.527 176.870 -0.233 0.000 1.128 310 L CA 0.318 54.834 54.840 -0.540 0.000 0.868 310 L CB -0.315 41.505 42.059 -0.398 0.000 1.006 310 L HN 0.086 nan 8.230 nan 0.000 0.454 311 K N 0.727 121.043 120.400 -0.140 0.000 2.643 311 K HA 0.004 4.326 4.320 0.003 0.000 0.193 311 K C -0.301 176.300 176.600 0.002 0.000 1.027 311 K CA 0.561 56.819 56.287 -0.048 0.000 1.033 311 K CB 0.127 32.609 32.500 -0.030 0.000 0.827 311 K HN 0.378 nan 8.250 nan 0.000 0.500 312 E N -1.010 119.198 120.200 0.014 0.000 2.409 312 E HA 0.199 4.551 4.350 0.003 0.000 0.280 312 E C -2.859 173.852 176.600 0.184 0.000 1.079 312 E CA -2.021 54.436 56.400 0.095 0.000 0.840 312 E CB 1.820 31.587 29.700 0.111 0.000 1.309 312 E HN -0.167 nan 8.360 nan 0.000 0.447 313 P HA 0.044 nan 4.420 nan 0.000 0.275 313 P C -0.643 176.732 177.300 0.124 0.000 1.228 313 P CA -0.428 62.780 63.100 0.181 0.000 0.786 313 P CB 0.559 32.338 31.700 0.131 0.000 0.927 314 V N 4.718 124.584 119.914 -0.079 0.000 2.617 314 V HA -0.067 4.055 4.120 0.003 0.000 0.304 314 V C 0.494 176.543 176.094 -0.074 0.000 1.040 314 V CA 0.361 62.495 62.300 -0.276 0.000 1.149 314 V CB -0.817 30.649 31.823 -0.596 0.000 0.914 314 V HN 0.509 nan 8.190 nan 0.000 0.487 315 H N 4.541 123.557 119.070 -0.091 0.000 2.895 315 H HA 0.269 4.826 4.556 0.003 0.000 0.371 315 H C 1.309 176.538 175.328 -0.165 0.000 1.219 315 H CA 0.197 56.196 56.048 -0.082 0.000 1.431 315 H CB 0.336 30.082 29.762 -0.027 0.000 1.414 315 H HN 1.158 nan 8.280 nan 0.000 0.617 316 G N 0.867 109.609 108.800 -0.097 0.000 2.350 316 G HA2 -0.218 3.744 3.960 0.003 0.000 0.298 316 G HA3 -0.218 3.744 3.960 0.003 0.000 0.298 316 G C -0.517 174.030 174.900 -0.587 0.000 1.037 316 G CA 0.318 45.211 45.100 -0.346 0.000 1.074 316 G HN 0.426 nan 8.290 nan 0.000 0.511 317 V N 1.272 120.687 119.914 -0.831 0.000 2.376 317 V HA 0.640 4.762 4.120 0.003 0.000 0.287 317 V C -0.506 175.231 176.094 -0.595 0.000 1.015 317 V CA -0.973 61.028 62.300 -0.498 0.000 0.834 317 V CB 0.917 32.619 31.823 -0.201 0.000 1.001 317 V HN 0.347 nan 8.190 nan 0.000 0.428 318 Y N 2.679 123.040 120.300 0.100 0.000 2.536 318 Y HA 0.531 5.083 4.550 0.003 0.000 0.347 318 Y C -0.328 175.663 175.900 0.152 0.000 1.000 318 Y CA -1.714 56.470 58.100 0.140 0.000 1.051 318 Y CB 1.511 40.031 38.460 0.101 0.000 1.259 318 Y HN 0.644 nan 8.280 nan 0.000 0.468 319 Y N 2.209 122.674 120.300 0.275 0.000 2.335 319 Y HA 0.306 4.857 4.550 0.002 0.000 0.331 319 Y C -0.389 175.566 175.900 0.091 0.000 1.094 319 Y CA -0.208 57.973 58.100 0.135 0.000 1.253 319 Y CB 0.653 39.261 38.460 0.247 0.000 1.203 319 Y HN 0.583 nan 8.280 nan 0.000 0.508 320 D N 8.129 128.076 120.400 -0.755 0.000 2.349 320 D HA 0.276 4.918 4.640 0.003 0.000 0.232 320 D C -2.240 173.455 176.300 -1.009 0.000 1.071 320 D CA -2.445 51.186 54.000 -0.615 0.000 0.832 320 D CB 2.222 42.832 40.800 -0.316 0.000 1.086 320 D HN 0.374 nan 8.370 nan 0.000 0.504 321 P HA -0.071 nan 4.420 nan 0.000 0.223 321 P C 1.068 178.251 177.300 -0.194 0.000 1.151 321 P CA 0.709 63.605 63.100 -0.339 0.000 0.787 321 P CB 0.215 31.936 31.700 0.036 0.000 0.788 322 S N -2.231 113.358 115.700 -0.184 0.000 2.650 322 S HA 0.071 4.543 4.470 0.003 0.000 0.219 322 S C 0.652 175.171 174.600 -0.135 0.000 0.960 322 S CA 0.069 58.199 58.200 -0.118 0.000 0.925 322 S CB -0.695 62.453 63.200 -0.086 0.000 0.775 322 S HN 0.019 nan 8.310 nan 0.000 0.525 323 K N 0.613 120.893 120.400 -0.200 0.000 2.435 323 K HA 0.319 4.641 4.320 0.003 0.000 0.251 323 K C -1.472 175.019 176.600 -0.182 0.000 0.954 323 K CA -0.768 55.413 56.287 -0.178 0.000 0.820 323 K CB 1.299 33.688 32.500 -0.185 0.000 1.292 323 K HN 0.060 nan 8.250 nan 0.000 0.436 324 D N 2.010 122.322 120.400 -0.148 0.000 2.399 324 D HA 0.066 4.707 4.640 0.003 0.000 0.241 324 D C -0.303 175.874 176.300 -0.205 0.000 1.133 324 D CA -0.010 53.898 54.000 -0.154 0.000 0.890 324 D CB 0.854 41.572 40.800 -0.138 0.000 1.201 324 D HN 0.130 nan 8.370 nan 0.000 0.432 325 L N 2.307 123.391 121.223 -0.231 0.000 2.357 325 L HA 0.441 4.783 4.340 0.003 0.000 0.273 325 L C -0.086 176.550 176.870 -0.390 0.000 1.080 325 L CA -0.308 54.331 54.840 -0.334 0.000 0.803 325 L CB 1.051 42.893 42.059 -0.362 0.000 1.174 325 L HN 0.268 nan 8.230 nan 0.000 0.443 326 I N 2.717 122.958 120.570 -0.547 0.000 2.499 326 I HA 0.553 4.725 4.170 0.003 0.000 0.288 326 I C -0.584 175.053 176.117 -0.800 0.000 1.048 326 I CA -0.700 60.190 61.300 -0.684 0.000 1.062 326 I CB 1.976 39.461 38.000 -0.859 0.000 1.238 326 I HN 0.630 nan 8.210 nan 0.000 0.426 327 A N 5.511 127.873 122.820 -0.763 0.000 2.267 327 A HA 0.553 4.875 4.320 0.003 0.000 0.315 327 A C -0.566 176.714 177.584 -0.506 0.000 1.297 327 A CA -0.435 51.164 52.037 -0.731 0.000 0.865 327 A CB 0.801 19.017 19.000 -1.308 0.000 1.165 327 A HN 0.759 nan 8.150 nan 0.000 0.513 328 E N 2.605 122.664 120.200 -0.235 0.000 2.179 328 E HA 0.651 5.003 4.350 0.003 0.000 0.275 328 E C -1.219 175.410 176.600 0.048 0.000 0.945 328 E CA -0.415 55.949 56.400 -0.060 0.000 0.792 328 E CB 1.064 30.805 29.700 0.068 0.000 1.125 328 E HN 0.661 nan 8.360 nan 0.000 0.397 329 I N 2.936 123.563 120.570 0.095 0.000 2.608 329 I HA 0.276 4.448 4.170 0.003 0.000 0.295 329 I C -0.922 175.311 176.117 0.195 0.000 1.049 329 I CA -0.964 60.453 61.300 0.196 0.000 1.063 329 I CB 2.064 40.215 38.000 0.253 0.000 1.248 329 I HN 0.404 nan 8.210 nan 0.000 0.424 330 Q N 3.895 123.818 119.800 0.206 0.000 2.375 330 Q HA 0.412 4.754 4.340 0.003 0.000 0.271 330 Q C -0.814 175.236 176.000 0.083 0.000 1.074 330 Q CA -0.874 55.005 55.803 0.127 0.000 0.808 330 Q CB 2.410 31.184 28.738 0.061 0.000 1.327 330 Q HN 0.360 nan 8.270 nan 0.000 0.441 331 K N 1.879 122.222 120.400 -0.095 0.000 2.316 331 K HA 0.103 4.424 4.320 0.003 0.000 0.289 331 K C 0.056 176.405 176.600 -0.420 0.000 1.070 331 K CA -0.053 55.887 56.287 -0.578 0.000 0.928 331 K CB 0.641 32.779 32.500 -0.604 0.000 1.039 331 K HN 0.542 nan 8.250 nan 0.000 0.480 332 Q N 2.475 121.999 119.800 -0.461 0.000 2.402 332 Q HA 0.121 4.462 4.340 0.003 0.000 0.206 332 Q C 0.589 176.428 176.000 -0.267 0.000 0.919 332 Q CA 0.773 56.420 55.803 -0.260 0.000 0.923 332 Q CB 0.698 29.347 28.738 -0.149 0.000 1.048 332 Q HN 1.013 nan 8.270 nan 0.000 0.515 333 G N 0.794 109.356 108.800 -0.396 0.000 2.663 333 G HA2 -0.245 3.716 3.960 0.003 0.000 0.686 333 G HA3 -0.245 3.716 3.960 0.003 0.000 0.686 333 G C -0.332 174.455 174.900 -0.188 0.000 1.288 333 G CA -0.185 44.754 45.100 -0.270 0.000 0.836 333 G HN 0.178 nan 8.290 nan 0.000 0.584 334 Q N -1.420 118.313 119.800 -0.112 0.000 2.393 334 Q HA -0.238 4.104 4.340 0.003 0.000 0.235 334 Q C 1.706 177.691 176.000 -0.025 0.000 0.823 334 Q CA 2.702 58.472 55.803 -0.054 0.000 1.284 334 Q CB -1.480 27.230 28.738 -0.046 0.000 1.669 334 Q HN 2.870 nan 8.270 nan 0.000 0.597 335 G N -1.108 107.673 108.800 -0.032 0.000 2.179 335 G HA2 -0.238 3.723 3.960 0.003 0.000 0.220 335 G HA3 -0.238 3.723 3.960 0.003 0.000 0.220 335 G C -0.186 174.794 174.900 0.132 0.000 0.990 335 G CA 0.206 45.368 45.100 0.104 0.000 0.646 335 G HN 0.202 nan 8.290 nan 0.000 0.517 336 Q N -0.816 118.932 119.800 -0.087 0.000 2.230 336 Q HA 0.707 5.049 4.340 0.003 0.000 0.253 336 Q C -0.808 175.052 176.000 -0.233 0.000 0.919 336 Q CA -0.064 55.731 55.803 -0.013 0.000 0.908 336 Q CB 0.896 29.621 28.738 -0.023 0.000 1.245 336 Q HN 0.414 nan 8.270 nan 0.000 0.437 337 W N 0.831 122.228 121.300 0.163 0.000 2.802 337 W HA 0.387 5.048 4.660 0.002 0.000 0.331 337 W C -0.539 176.127 176.519 0.246 0.000 1.021 337 W CA -0.806 56.661 57.345 0.203 0.000 1.259 337 W CB 0.999 30.617 29.460 0.263 0.000 1.323 337 W HN 0.514 nan 8.180 nan 0.000 0.432 338 T N 0.088 114.831 114.554 0.316 0.000 2.922 338 T HA 0.788 5.139 4.350 0.003 0.000 0.285 338 T C -0.837 174.003 174.700 0.234 0.000 1.005 338 T CA -0.373 61.859 62.100 0.221 0.000 1.061 338 T CB 1.520 70.451 68.868 0.106 0.000 1.007 338 T HN 0.415 nan 8.240 nan 0.000 0.502 339 Y N -0.849 119.461 120.300 0.018 0.000 2.597 339 Y HA 0.757 5.309 4.550 0.002 0.000 0.340 339 Y C -1.566 174.279 175.900 -0.093 0.000 1.097 339 Y CA -1.511 56.566 58.100 -0.039 0.000 1.037 339 Y CB 1.434 39.905 38.460 0.019 0.000 1.305 339 Y HN 0.599 nan 8.280 nan 0.000 0.463 340 Q N 2.451 122.257 119.800 0.010 0.000 2.305 340 Q HA 0.639 4.981 4.340 0.003 0.000 0.271 340 Q C -1.481 174.599 176.000 0.134 0.000 1.046 340 Q CA -0.526 55.289 55.803 0.020 0.000 0.798 340 Q CB 3.132 31.879 28.738 0.015 0.000 1.286 340 Q HN 0.758 nan 8.270 nan 0.000 0.435 341 I N 3.754 124.408 120.570 0.140 0.000 2.377 341 I HA 0.622 4.793 4.170 0.003 0.000 0.293 341 I C -0.915 175.221 176.117 0.031 0.000 0.987 341 I CA -0.966 60.319 61.300 -0.024 0.000 1.185 341 I CB 0.618 38.664 38.000 0.077 0.000 1.341 341 I HN 0.678 nan 8.210 nan 0.000 0.455 342 Y N 3.149 123.357 120.300 -0.153 0.000 2.750 342 Y HA 0.407 4.958 4.550 0.002 0.000 0.335 342 Y C -0.518 175.271 175.900 -0.186 0.000 1.252 342 Y CA -0.955 57.059 58.100 -0.144 0.000 1.064 342 Y CB 0.913 39.312 38.460 -0.101 0.000 1.321 342 Y HN 0.464 nan 8.280 nan 0.000 0.451 343 Q N -0.407 119.467 119.800 0.124 0.000 2.471 343 Q HA 0.282 4.624 4.340 0.003 0.000 0.259 343 Q C -0.646 175.431 176.000 0.128 0.000 0.850 343 Q CA 0.071 55.875 55.803 0.002 0.000 0.981 343 Q CB 1.194 29.866 28.738 -0.110 0.000 1.180 343 Q HN 0.551 nan 8.270 nan 0.000 0.571 344 E N 1.353 121.632 120.200 0.131 0.000 2.212 344 E HA 0.362 4.714 4.350 0.003 0.000 0.268 344 E C -2.594 173.927 176.600 -0.132 0.000 0.902 344 E CA -2.355 54.059 56.400 0.023 0.000 0.779 344 E CB 1.586 31.275 29.700 -0.018 0.000 1.172 344 E HN -0.093 nan 8.360 nan 0.000 0.409 345 P HA 0.009 nan 4.420 nan 0.000 0.262 345 P C -0.371 176.637 177.300 -0.486 0.000 1.182 345 P CA 0.516 63.230 63.100 -0.644 0.000 0.761 345 P CB -0.031 31.372 31.700 -0.495 0.000 0.795 346 F N 0.173 119.915 119.950 -0.346 0.000 2.748 346 F HA -0.258 4.271 4.527 0.002 0.000 0.370 346 F C 0.664 176.326 175.800 -0.230 0.000 0.620 346 F CA 0.715 58.562 58.000 -0.254 0.000 1.233 346 F CB -1.410 37.448 39.000 -0.236 0.000 1.708 346 F HN 0.343 nan 8.300 nan 0.000 0.298 347 K N 1.540 121.877 120.400 -0.104 0.000 2.533 347 K HA 0.234 4.555 4.320 0.003 0.000 0.207 347 K C -0.292 176.299 176.600 -0.015 0.000 1.052 347 K CA -0.459 55.788 56.287 -0.067 0.000 1.030 347 K CB 0.360 32.824 32.500 -0.061 0.000 1.522 347 K HN 0.032 nan 8.250 nan 0.000 0.543 348 N N 2.730 121.441 118.700 0.020 0.000 2.475 348 N HA 0.038 4.779 4.740 0.003 0.000 0.267 348 N C 0.968 176.560 175.510 0.138 0.000 1.169 348 N CA 0.185 53.303 53.050 0.114 0.000 0.947 348 N CB 1.110 39.682 38.487 0.141 0.000 1.061 348 N HN 0.363 nan 8.380 nan 0.000 0.466 349 L N 1.136 122.473 121.223 0.190 0.000 2.375 349 L HA 0.151 4.492 4.340 0.003 0.000 0.215 349 L C 0.873 177.942 176.870 0.331 0.000 1.108 349 L CA 0.840 55.843 54.840 0.272 0.000 0.830 349 L CB 0.061 42.299 42.059 0.298 0.000 0.959 349 L HN 0.410 nan 8.230 nan 0.000 0.457 350 K N -0.266 120.298 120.400 0.272 0.000 2.622 350 K HA 0.296 4.618 4.320 0.003 0.000 0.273 350 K C -1.275 175.401 176.600 0.127 0.000 0.957 350 K CA -0.213 56.218 56.287 0.240 0.000 0.861 350 K CB 2.406 35.112 32.500 0.344 0.000 1.405 350 K HN -0.041 nan 8.250 nan 0.000 0.406 351 T N -1.082 113.482 114.554 0.016 0.000 2.883 351 T HA 0.892 5.243 4.350 0.003 0.000 0.301 351 T C -0.169 174.285 174.700 -0.410 0.000 1.158 351 T CA -0.347 61.628 62.100 -0.208 0.000 1.007 351 T CB 2.260 71.122 68.868 -0.010 0.000 1.186 351 T HN 0.734 nan 8.240 nan 0.000 0.499 352 G N 0.532 108.787 108.800 -0.908 0.000 2.561 352 G HA2 0.644 4.605 3.960 0.003 0.000 0.310 352 G HA3 0.644 4.605 3.960 0.003 0.000 0.310 352 G C -2.051 172.665 174.900 -0.306 0.000 1.292 352 G CA -0.945 43.789 45.100 -0.611 0.000 0.811 352 G HN 0.852 nan 8.290 nan 0.000 0.482 353 K N -1.267 119.222 120.400 0.148 0.000 2.532 353 K HA 0.636 4.958 4.320 0.003 0.000 0.265 353 K C -2.281 174.606 176.600 0.479 0.000 0.948 353 K CA -0.902 55.572 56.287 0.311 0.000 0.842 353 K CB 2.660 35.282 32.500 0.203 0.000 1.392 353 K HN 0.629 nan 8.250 nan 0.000 0.436 354 Y N 1.318 121.818 120.300 0.334 0.000 2.492 354 Y HA 0.712 5.263 4.550 0.002 0.000 0.346 354 Y C -1.540 174.524 175.900 0.273 0.000 0.997 354 Y CA -0.232 58.032 58.100 0.272 0.000 1.025 354 Y CB 2.042 40.639 38.460 0.228 0.000 1.263 354 Y HN 0.778 nan 8.280 nan 0.000 0.454 355 A N 4.763 127.355 122.820 -0.380 0.000 2.583 355 A HA 0.840 5.162 4.320 0.003 0.000 0.299 355 A C -0.059 177.301 177.584 -0.372 0.000 1.258 355 A CA -0.243 51.635 52.037 -0.265 0.000 0.682 355 A CB 0.931 19.904 19.000 -0.045 0.000 1.332 355 A HN 1.210 nan 8.150 nan 0.000 0.485 356 R N -2.786 117.624 120.500 -0.150 0.000 3.793 356 R HA -0.255 4.087 4.340 0.003 0.000 0.464 356 R C 0.147 176.379 176.300 -0.114 0.000 0.241 356 R CA 1.664 57.708 56.100 -0.094 0.000 1.464 356 R CB -1.315 28.950 30.300 -0.058 0.000 0.954 356 R HN 1.841 nan 8.270 nan 0.000 0.583 357 M N -0.079 119.471 119.600 -0.083 0.000 2.575 357 M HA -0.128 4.353 4.480 0.003 0.000 0.212 357 M C -0.775 175.507 176.300 -0.030 0.000 0.479 357 M CA 1.669 56.940 55.300 -0.048 0.000 0.603 357 M CB -2.028 30.541 32.600 -0.051 0.000 2.193 357 M HN 0.667 nan 8.290 nan 0.000 0.810 358 R N -0.289 120.213 120.500 0.003 0.000 2.442 358 R HA 0.092 4.433 4.340 0.003 0.000 0.274 358 R C 1.439 177.738 176.300 -0.000 0.000 0.944 358 R CA 1.133 57.261 56.100 0.048 0.000 1.097 358 R CB -0.527 29.806 30.300 0.054 0.000 0.847 358 R HN 0.896 nan 8.270 nan 0.000 0.430 359 G N 1.075 109.883 108.800 0.014 0.000 2.336 359 G HA2 -0.395 3.567 3.960 0.003 0.000 0.233 359 G HA3 -0.395 3.567 3.960 0.003 0.000 0.233 359 G C 0.771 175.195 174.900 -0.794 0.000 1.053 359 G CA 0.349 45.249 45.100 -0.333 0.000 0.625 359 G HN 0.889 nan 8.290 nan 0.000 0.511 360 A N 1.590 124.153 122.820 -0.428 0.000 2.278 360 A HA 0.388 4.709 4.320 0.003 0.000 0.212 360 A C 1.629 179.052 177.584 -0.269 0.000 1.213 360 A CA 1.225 53.061 52.037 -0.335 0.000 0.840 360 A CB -0.965 17.924 19.000 -0.185 0.000 0.866 360 A HN 1.083 nan 8.150 nan 0.000 0.489 361 H N -0.220 118.840 119.070 -0.017 0.000 2.538 361 H HA -0.150 4.407 4.556 0.002 0.000 0.295 361 H C 0.623 175.948 175.328 -0.005 0.000 1.095 361 H CA 1.424 57.468 56.048 -0.006 0.000 1.216 361 H CB -0.715 29.041 29.762 -0.009 0.000 1.355 361 H HN 0.504 nan 8.280 nan 0.000 0.567 362 T N -2.461 112.135 114.554 0.069 0.000 3.604 362 T HA 0.130 4.482 4.350 0.003 0.000 0.305 362 T C -0.158 174.524 174.700 -0.031 0.000 0.978 362 T CA -0.751 61.391 62.100 0.071 0.000 0.999 362 T CB -0.134 68.821 68.868 0.146 0.000 1.204 362 T HN 0.199 nan 8.240 nan 0.000 0.476 363 N N 1.112 119.767 118.700 -0.074 0.000 2.648 363 N HA 0.212 4.953 4.740 0.003 0.000 0.261 363 N C -0.423 175.039 175.510 -0.080 0.000 1.138 363 N CA -0.249 52.714 53.050 -0.144 0.000 0.804 363 N CB 1.789 40.102 38.487 -0.289 0.000 1.237 363 N HN -0.021 nan 8.380 nan 0.000 0.532 364 D N 1.466 121.888 120.400 0.036 0.000 2.149 364 D HA -0.112 4.530 4.640 0.003 0.000 0.198 364 D C 1.889 178.225 176.300 0.060 0.000 0.990 364 D CA 1.253 55.380 54.000 0.212 0.000 0.839 364 D CB 0.521 41.502 40.800 0.302 0.000 0.948 364 D HN 0.384 nan 8.370 nan 0.000 0.460 365 V N 0.575 120.471 119.914 -0.030 0.000 2.453 365 V HA -0.179 3.943 4.120 0.003 0.000 0.247 365 V C 2.369 178.326 176.094 -0.230 0.000 1.048 365 V CA 1.312 63.598 62.300 -0.024 0.000 1.049 365 V CB -0.460 31.413 31.823 0.082 0.000 0.672 365 V HN 0.120 nan 8.190 nan 0.000 0.457 366 K N 0.308 120.373 120.400 -0.558 0.000 1.985 366 K HA -0.231 4.090 4.320 0.003 0.000 0.210 366 K C 2.365 178.797 176.600 -0.279 0.000 1.047 366 K CA 1.829 57.698 56.287 -0.696 0.000 0.932 366 K CB -0.219 31.803 32.500 -0.796 0.000 0.716 366 K HN 0.500 nan 8.250 nan 0.000 0.439 367 Q N 0.678 120.351 119.800 -0.212 0.000 2.062 367 Q HA -0.224 4.118 4.340 0.003 0.000 0.209 367 Q C 2.244 178.002 176.000 -0.403 0.000 0.996 367 Q CA 1.997 57.703 55.803 -0.162 0.000 0.859 367 Q CB -0.258 28.452 28.738 -0.047 0.000 0.920 367 Q HN 0.383 nan 8.270 nan 0.000 0.415 368 L N 0.652 121.520 121.223 -0.592 0.000 2.046 368 L HA -0.197 4.145 4.340 0.003 0.000 0.208 368 L C 2.543 179.325 176.870 -0.146 0.000 1.077 368 L CA 1.956 56.440 54.840 -0.592 0.000 0.747 368 L CB -0.726 41.131 42.059 -0.337 0.000 0.896 368 L HN 0.523 nan 8.230 nan 0.000 0.432 369 T N -3.361 111.229 114.554 0.061 0.000 2.746 369 T HA -0.217 4.134 4.350 0.003 0.000 0.267 369 T C 1.551 176.266 174.700 0.025 0.000 1.039 369 T CA 1.331 63.568 62.100 0.229 0.000 1.142 369 T CB -0.456 68.574 68.868 0.269 0.000 0.866 369 T HN 0.425 nan 8.240 nan 0.000 0.444 370 E N 1.869 122.017 120.200 -0.086 0.000 2.058 370 E HA -0.042 4.309 4.350 0.003 0.000 0.194 370 E C 2.717 179.048 176.600 -0.449 0.000 0.997 370 E CA 1.036 57.335 56.400 -0.169 0.000 0.801 370 E CB -0.463 29.247 29.700 0.017 0.000 0.746 370 E HN 0.657 nan 8.360 nan 0.000 0.450 371 A N 1.175 123.614 122.820 -0.635 0.000 1.892 371 A HA -0.195 4.127 4.320 0.003 0.000 0.218 371 A C 2.568 179.879 177.584 -0.454 0.000 1.188 371 A CA 1.635 53.166 52.037 -0.843 0.000 0.631 371 A CB -0.901 17.749 19.000 -0.582 0.000 0.822 371 A HN 0.137 nan 8.150 nan 0.000 0.447 372 V N 0.072 119.816 119.914 -0.284 0.000 2.392 372 V HA -0.334 3.787 4.120 0.003 0.000 0.249 372 V C 2.627 178.604 176.094 -0.195 0.000 1.059 372 V CA 2.285 64.388 62.300 -0.327 0.000 1.051 372 V CB -1.017 30.565 31.823 -0.403 0.000 0.658 372 V HN 0.652 nan 8.190 nan 0.000 0.455 373 Q N 0.038 119.758 119.800 -0.133 0.000 2.049 373 Q HA -0.212 4.130 4.340 0.003 0.000 0.198 373 Q C 2.426 178.423 176.000 -0.005 0.000 0.971 373 Q CA 1.549 57.338 55.803 -0.023 0.000 0.833 373 Q CB -0.316 28.238 28.738 -0.306 0.000 0.896 373 Q HN 0.589 nan 8.270 nan 0.000 0.434 374 K N 1.261 121.547 120.400 -0.189 0.000 2.074 374 K HA -0.183 4.139 4.320 0.003 0.000 0.209 374 K C 1.859 178.307 176.600 -0.254 0.000 1.048 374 K CA 1.348 57.507 56.287 -0.213 0.000 0.926 374 K CB -0.112 32.166 32.500 -0.371 0.000 0.713 374 K HN 0.193 nan 8.250 nan 0.000 0.444 375 I N 0.682 121.084 120.570 -0.281 0.000 2.761 375 I HA -0.161 4.010 4.170 0.003 0.000 0.261 375 I C 1.911 177.972 176.117 -0.094 0.000 1.198 375 I CA 0.820 61.950 61.300 -0.282 0.000 1.482 375 I CB -0.168 37.652 38.000 -0.300 0.000 1.100 375 I HN 0.201 nan 8.210 nan 0.000 0.445 376 T N 0.138 114.689 114.554 -0.005 0.000 2.770 376 T HA -0.146 4.205 4.350 0.003 0.000 0.258 376 T C 2.112 176.621 174.700 -0.320 0.000 1.039 376 T CA 2.053 64.068 62.100 -0.141 0.000 1.143 376 T CB -0.569 68.117 68.868 -0.304 0.000 0.866 376 T HN 0.514 nan 8.240 nan 0.000 0.428 377 T N 1.322 115.773 114.554 -0.173 0.000 2.653 377 T HA -0.252 4.099 4.350 0.003 0.000 0.268 377 T C 1.818 176.436 174.700 -0.137 0.000 1.035 377 T CA 1.880 63.968 62.100 -0.020 0.000 1.154 377 T CB -0.628 68.366 68.868 0.210 0.000 0.862 377 T HN 0.517 nan 8.240 nan 0.000 0.441 378 E N 0.765 120.788 120.200 -0.296 0.000 2.058 378 E HA -0.191 4.161 4.350 0.003 0.000 0.194 378 E C 2.427 178.829 176.600 -0.331 0.000 0.997 378 E CA 1.403 57.438 56.400 -0.608 0.000 0.801 378 E CB -0.419 28.730 29.700 -0.918 0.000 0.746 378 E HN 0.615 nan 8.360 nan 0.000 0.450 379 S N -0.304 115.282 115.700 -0.189 0.000 2.399 379 S HA -0.115 4.357 4.470 0.003 0.000 0.231 379 S C 1.916 176.451 174.600 -0.108 0.000 1.022 379 S CA 0.959 59.180 58.200 0.036 0.000 0.983 379 S CB -0.305 62.907 63.200 0.020 0.000 0.803 379 S HN 0.320 nan 8.310 nan 0.000 0.480 380 I N 0.846 121.217 120.570 -0.331 0.000 2.133 380 I HA -0.118 4.054 4.170 0.003 0.000 0.238 380 I C 2.369 178.239 176.117 -0.412 0.000 1.074 380 I CA 1.007 61.987 61.300 -0.534 0.000 1.342 380 I CB -0.803 36.729 38.000 -0.779 0.000 1.053 380 I HN 0.167 nan 8.210 nan 0.000 0.404 381 V N 1.782 121.530 119.914 -0.277 0.000 2.220 381 V HA -0.346 3.776 4.120 0.003 0.000 0.250 381 V C 2.360 178.432 176.094 -0.037 0.000 1.056 381 V CA 2.359 64.617 62.300 -0.070 0.000 1.016 381 V CB -0.577 31.406 31.823 0.266 0.000 0.639 381 V HN 0.309 nan 8.190 nan 0.000 0.446 382 I N -1.373 119.089 120.570 -0.181 0.000 2.069 382 I HA -0.288 3.884 4.170 0.003 0.000 0.237 382 I C 2.220 177.962 176.117 -0.626 0.000 1.053 382 I CA 2.246 63.216 61.300 -0.551 0.000 1.311 382 I CB -0.413 36.826 38.000 -1.268 0.000 1.030 382 I HN 0.430 nan 8.210 nan 0.000 0.398 383 W N 0.176 121.264 121.300 -0.353 0.000 3.127 383 W HA 0.358 5.019 4.660 0.002 0.000 0.344 383 W C 1.241 177.291 176.519 -0.782 0.000 1.151 383 W CA 0.520 57.507 57.345 -0.597 0.000 1.765 383 W CB -0.375 28.664 29.460 -0.701 0.000 1.085 383 W HN 0.380 nan 8.180 nan 0.000 0.596 384 G N 3.129 111.564 108.800 -0.608 0.000 2.295 384 G HA2 -0.308 3.654 3.960 0.003 0.000 0.287 384 G HA3 -0.308 3.654 3.960 0.003 0.000 0.287 384 G C 0.042 174.816 174.900 -0.210 0.000 1.055 384 G CA 1.017 45.799 45.100 -0.530 0.000 0.922 384 G HN 0.397 nan 8.290 nan 0.000 0.503 385 K N -1.918 118.334 120.400 -0.247 0.000 2.597 385 K HA 0.690 5.011 4.320 0.003 0.000 0.282 385 K C -0.227 176.228 176.600 -0.242 0.000 0.975 385 K CA -0.518 55.702 56.287 -0.112 0.000 0.867 385 K CB 0.698 33.199 32.500 0.002 0.000 1.465 385 K HN 0.449 nan 8.250 nan 0.000 0.417 386 T N -0.325 114.122 114.554 -0.179 0.000 2.922 386 T HA 0.532 4.884 4.350 0.003 0.000 0.285 386 T C -2.270 172.369 174.700 -0.100 0.000 1.005 386 T CA -1.524 60.469 62.100 -0.178 0.000 1.061 386 T CB 1.056 69.859 68.868 -0.108 0.000 1.007 386 T HN 0.495 nan 8.240 nan 0.000 0.502 387 P HA 0.360 nan 4.420 nan 0.000 0.287 387 P C -0.896 176.317 177.300 -0.145 0.000 1.270 387 P CA -0.884 62.079 63.100 -0.228 0.000 0.844 387 P CB 1.022 32.460 31.700 -0.436 0.000 1.068 388 K N 2.682 122.949 120.400 -0.222 0.000 2.312 388 K HA 0.297 4.619 4.320 0.003 0.000 0.287 388 K C -0.687 175.785 176.600 -0.213 0.000 1.062 388 K CA -0.488 55.728 56.287 -0.119 0.000 0.934 388 K CB -0.381 32.027 32.500 -0.153 0.000 1.027 388 K HN 0.315 nan 8.250 nan 0.000 0.478 389 F N 2.431 122.305 119.950 -0.126 0.000 2.375 389 F HA 0.302 4.830 4.527 0.002 0.000 0.333 389 F C 0.947 176.632 175.800 -0.192 0.000 1.104 389 F CA -0.189 57.724 58.000 -0.145 0.000 1.149 389 F CB 0.941 39.873 39.000 -0.113 0.000 1.190 389 F HN 0.194 nan 8.300 nan 0.000 0.533 390 K N 4.118 124.476 120.400 -0.070 0.000 2.527 390 K HA 0.430 4.752 4.320 0.003 0.000 0.240 390 K C -1.344 175.207 176.600 -0.082 0.000 0.989 390 K CA -0.297 55.928 56.287 -0.104 0.000 0.985 390 K CB 0.923 33.375 32.500 -0.081 0.000 1.221 390 K HN 0.463 nan 8.250 nan 0.000 0.458 391 L N 4.519 125.625 121.223 -0.194 0.000 2.276 391 L HA 0.358 4.699 4.340 0.003 0.000 0.286 391 L C -1.840 175.023 176.870 -0.012 0.000 1.061 391 L CA -2.055 52.678 54.840 -0.178 0.000 0.807 391 L CB 0.793 42.529 42.059 -0.537 0.000 1.177 391 L HN 0.320 nan 8.230 nan 0.000 0.429 392 P HA 0.257 nan 4.420 nan 0.000 0.237 392 P C -0.584 176.818 177.300 0.170 0.000 1.788 392 P CA 0.351 63.531 63.100 0.134 0.000 1.061 392 P CB 0.661 32.461 31.700 0.167 0.000 1.967 393 I N -0.201 120.469 120.570 0.165 0.000 2.947 393 I HA 0.215 4.386 4.170 0.003 0.000 0.301 393 I C -1.183 175.013 176.117 0.132 0.000 1.453 393 I CA -1.115 60.291 61.300 0.176 0.000 0.984 393 I CB 3.114 41.244 38.000 0.215 0.000 1.333 393 I HN -0.006 nan 8.210 nan 0.000 0.475 394 Q N 5.076 124.910 119.800 0.056 0.000 2.288 394 Q HA 0.167 4.509 4.340 0.003 0.000 0.254 394 Q C 0.621 176.432 176.000 -0.314 0.000 0.932 394 Q CA -0.174 55.587 55.803 -0.069 0.000 0.902 394 Q CB 1.648 30.379 28.738 -0.012 0.000 1.203 394 Q HN 0.663 nan 8.270 nan 0.000 0.415 395 K N 2.883 122.881 120.400 -0.669 0.000 2.034 395 K HA -0.296 4.025 4.320 0.003 0.000 0.214 395 K C 1.183 177.522 176.600 -0.436 0.000 1.051 395 K CA 2.367 57.988 56.287 -1.110 0.000 0.931 395 K CB 0.161 32.201 32.500 -0.767 0.000 0.715 395 K HN 0.651 nan 8.250 nan 0.000 0.446 396 E N -0.081 119.982 120.200 -0.228 0.000 2.070 396 E HA -0.157 4.195 4.350 0.003 0.000 0.197 396 E C 2.008 178.559 176.600 -0.082 0.000 1.004 396 E CA 2.054 58.378 56.400 -0.128 0.000 0.805 396 E CB -0.585 29.063 29.700 -0.087 0.000 0.744 396 E HN 0.383 nan 8.360 nan 0.000 0.451 397 T N 0.468 115.035 114.554 0.022 0.000 2.652 397 T HA -0.195 4.157 4.350 0.003 0.000 0.267 397 T C 1.393 176.256 174.700 0.272 0.000 1.039 397 T CA 1.346 63.570 62.100 0.208 0.000 1.153 397 T CB -0.502 68.518 68.868 0.253 0.000 0.863 397 T HN 0.417 nan 8.240 nan 0.000 0.428 398 W N 2.112 123.417 121.300 0.008 0.000 2.358 398 W HA -0.074 4.587 4.660 0.002 0.000 0.303 398 W C 1.735 178.318 176.519 0.106 0.000 1.208 398 W CA 1.147 58.517 57.345 0.043 0.000 1.274 398 W CB -0.184 29.241 29.460 -0.057 0.000 1.138 398 W HN 0.406 nan 8.180 nan 0.000 0.515 399 E N -0.381 119.872 120.200 0.088 0.000 2.274 399 E HA -0.136 4.215 4.350 0.003 0.000 0.194 399 E C 2.055 178.443 176.600 -0.353 0.000 0.996 399 E CA 1.643 58.024 56.400 -0.031 0.000 0.840 399 E CB -0.067 29.623 29.700 -0.015 0.000 0.772 399 E HN 0.155 nan 8.360 nan 0.000 0.491 400 T N -0.185 114.114 114.554 -0.425 0.000 2.732 400 T HA -0.105 4.246 4.350 0.003 0.000 0.261 400 T C 1.149 175.345 174.700 -0.840 0.000 1.040 400 T CA 0.848 62.466 62.100 -0.803 0.000 1.145 400 T CB -0.040 67.990 68.868 -1.397 0.000 0.866 400 T HN 0.350 nan 8.240 nan 0.000 0.427 401 W N 0.440 121.594 121.300 -0.243 0.000 2.915 401 W HA 0.242 4.903 4.660 0.001 0.000 0.276 401 W C 2.102 178.412 176.519 -0.348 0.000 1.215 401 W CA -0.840 56.355 57.345 -0.250 0.000 1.514 401 W CB -0.672 28.800 29.460 0.019 0.000 1.017 401 W HN 0.419 nan 8.180 nan 0.000 0.598 402 W N 2.645 123.674 121.300 -0.452 0.000 2.313 402 W HA -0.282 4.379 4.660 0.002 0.000 0.293 402 W C 1.390 177.692 176.519 -0.362 0.000 1.216 402 W CA 2.332 59.251 57.345 -0.710 0.000 1.223 402 W CB -1.711 26.621 29.460 -1.880 0.000 1.138 402 W HN -0.177 nan 8.180 nan 0.000 0.535 403 T N -0.661 113.087 114.554 -1.342 0.000 2.915 403 T HA -0.168 4.183 4.350 0.003 0.000 0.269 403 T C 1.387 175.841 174.700 -0.411 0.000 1.071 403 T CA 1.401 62.749 62.100 -1.252 0.000 1.132 403 T CB -0.475 67.478 68.868 -1.524 0.000 0.878 403 T HN 0.084 nan 8.240 nan 0.000 0.479 404 E N 0.755 120.664 120.200 -0.485 0.000 2.418 404 E HA 0.008 4.360 4.350 0.003 0.000 0.197 404 E C 0.274 176.467 176.600 -0.678 0.000 1.026 404 E CA 0.733 56.786 56.400 -0.578 0.000 0.862 404 E CB -0.084 29.090 29.700 -0.877 0.000 0.799 404 E HN 0.836 nan 8.360 nan 0.000 0.518 405 Y N -2.415 117.941 120.300 0.092 0.000 2.717 405 Y HA 0.176 4.727 4.550 0.002 0.000 0.250 405 Y C 0.629 176.648 175.900 0.199 0.000 1.149 405 Y CA -0.907 57.256 58.100 0.106 0.000 1.211 405 Y CB 0.131 38.625 38.460 0.056 0.000 1.289 405 Y HN 0.002 nan 8.280 nan 0.000 0.552 406 W N 3.397 124.798 121.300 0.169 0.000 2.184 406 W HA 0.232 4.894 4.660 0.002 0.000 0.338 406 W C -0.036 176.552 176.519 0.114 0.000 1.257 406 W CA 0.439 57.928 57.345 0.240 0.000 1.243 406 W CB 1.071 30.798 29.460 0.444 0.000 1.122 406 W HN 0.204 nan 8.180 nan 0.000 0.585 407 Q N 2.713 122.223 119.800 -0.483 0.000 1.985 407 Q HA 0.205 4.547 4.340 0.003 0.000 0.199 407 Q C 0.009 175.698 176.000 -0.518 0.000 0.776 407 Q CA -0.263 55.337 55.803 -0.338 0.000 0.988 407 Q CB 1.218 29.810 28.738 -0.242 0.000 1.224 407 Q HN 0.367 nan 8.270 nan 0.000 0.432 408 A N 0.622 122.890 122.820 -0.921 0.000 2.247 408 A HA 0.517 4.838 4.320 0.003 0.000 0.313 408 A C 1.073 178.411 177.584 -0.411 0.000 1.109 408 A CA 0.108 51.566 52.037 -0.966 0.000 0.890 408 A CB 0.548 18.317 19.000 -2.052 0.000 1.239 408 A HN 0.162 nan 8.150 nan 0.000 0.506 409 T N -2.917 111.333 114.554 -0.507 0.000 3.022 409 T HA 0.187 4.539 4.350 0.003 0.000 0.250 409 T C 0.356 175.155 174.700 0.165 0.000 1.060 409 T CA 0.001 62.057 62.100 -0.072 0.000 1.013 409 T CB -0.263 68.612 68.868 0.012 0.000 0.982 409 T HN 0.693 nan 8.240 nan 0.000 0.508 410 W N 0.689 122.274 121.300 0.475 0.000 2.655 410 W HA 0.775 5.437 4.660 0.002 0.000 0.358 410 W C -1.314 175.589 176.519 0.639 0.000 1.100 410 W CA -1.856 55.779 57.345 0.483 0.000 1.195 410 W CB 0.801 30.546 29.460 0.474 0.000 1.403 410 W HN -0.116 nan 8.180 nan 0.000 0.589 411 I N 3.113 124.162 120.570 0.798 0.000 2.497 411 I HA 0.198 4.370 4.170 0.003 0.000 0.284 411 I C -2.006 174.257 176.117 0.244 0.000 1.060 411 I CA -2.129 59.437 61.300 0.444 0.000 1.071 411 I CB 2.039 40.088 38.000 0.082 0.000 1.216 411 I HN -0.021 nan 8.210 nan 0.000 0.442 412 P HA 0.234 nan 4.420 nan 0.000 0.277 412 P C -0.727 176.435 177.300 -0.230 0.000 1.276 412 P CA -0.284 62.874 63.100 0.095 0.000 0.788 412 P CB 1.071 32.905 31.700 0.224 0.000 1.114 413 E N -0.727 119.384 120.200 -0.149 0.000 2.248 413 E HA 0.437 4.789 4.350 0.003 0.000 0.272 413 E C -0.628 175.875 176.600 -0.161 0.000 1.008 413 E CA 0.017 56.205 56.400 -0.354 0.000 0.856 413 E CB 0.908 30.484 29.700 -0.207 0.000 1.120 413 E HN 0.508 nan 8.360 nan 0.000 0.397 414 W N 0.112 121.283 121.300 -0.216 0.000 3.146 414 W HA 0.508 5.171 4.660 0.004 0.000 0.319 414 W C -1.108 175.072 176.519 -0.565 0.000 1.258 414 W CA -0.955 56.161 57.345 -0.382 0.000 1.189 414 W CB 0.116 29.224 29.460 -0.587 0.000 1.412 414 W HN 0.472 nan 8.180 nan 0.000 0.567 415 E N 0.596 120.590 120.200 -0.345 0.000 2.408 415 E HA 0.740 5.092 4.350 0.003 0.000 0.275 415 E C -1.759 174.381 176.600 -0.767 0.000 0.935 415 E CA -1.040 55.055 56.400 -0.507 0.000 0.775 415 E CB 2.420 32.011 29.700 -0.181 0.000 1.277 415 E HN 0.278 nan 8.360 nan 0.000 0.455 416 F N 0.586 120.520 119.950 -0.027 0.000 2.458 416 F HA 0.609 5.138 4.527 0.003 0.000 0.330 416 F C 0.256 176.042 175.800 -0.022 0.000 1.082 416 F CA -0.805 57.156 58.000 -0.066 0.000 0.995 416 F CB 1.915 40.875 39.000 -0.067 0.000 1.170 416 F HN 0.465 nan 8.300 nan 0.000 0.478 417 V N -0.917 119.075 119.914 0.130 0.000 3.182 417 V HA 0.614 4.735 4.120 0.003 0.000 0.308 417 V C -1.303 174.841 176.094 0.084 0.000 1.240 417 V CA -1.147 61.206 62.300 0.088 0.000 1.063 417 V CB 2.361 34.212 31.823 0.048 0.000 1.076 417 V HN 0.697 nan 8.190 nan 0.000 0.446 418 N N 1.106 119.844 118.700 0.063 0.000 2.707 418 N HA 0.293 5.034 4.740 0.003 0.000 0.235 418 N C -0.261 175.271 175.510 0.037 0.000 1.028 418 N CA -0.301 52.779 53.050 0.049 0.000 0.906 418 N CB 1.186 39.698 38.487 0.042 0.000 1.131 418 N HN 0.862 nan 8.380 nan 0.000 0.509 419 T N 2.617 117.192 114.554 0.035 0.000 2.849 419 T HA 0.048 4.400 4.350 0.003 0.000 0.289 419 T C -1.980 172.716 174.700 -0.007 0.000 1.010 419 T CA -0.233 61.880 62.100 0.021 0.000 1.161 419 T CB -0.042 68.835 68.868 0.016 0.000 0.989 419 T HN 0.229 nan 8.240 nan 0.000 0.523 420 P HA 0.152 nan 4.420 nan 0.000 0.268 420 P C -1.798 175.435 177.300 -0.112 0.000 1.205 420 P CA -1.357 61.723 63.100 -0.034 0.000 0.771 420 P CB 0.211 31.912 31.700 0.002 0.000 0.858 421 P HA -0.155 nan 4.420 nan 0.000 0.216 421 P C 1.268 178.335 177.300 -0.387 0.000 1.150 421 P CA 1.007 63.985 63.100 -0.204 0.000 0.837 421 P CB -0.021 31.586 31.700 -0.156 0.000 0.786 422 L N -0.796 120.164 121.223 -0.439 0.000 1.937 422 L HA -0.154 4.188 4.340 0.003 0.000 0.213 422 L C 2.395 178.565 176.870 -1.167 0.000 1.077 422 L CA 1.632 55.919 54.840 -0.921 0.000 0.758 422 L CB -1.544 40.266 42.059 -0.414 0.000 0.888 422 L HN -0.228 nan 8.230 nan 0.000 0.433 423 V N 0.258 119.860 119.914 -0.519 0.000 2.467 423 V HA -0.429 3.693 4.120 0.003 0.000 0.266 423 V C 2.626 178.626 176.094 -0.157 0.000 1.124 423 V CA 2.221 64.413 62.300 -0.180 0.000 1.121 423 V CB -0.900 30.966 31.823 0.072 0.000 0.695 423 V HN 0.503 nan 8.190 nan 0.000 0.466 424 K N -0.232 119.984 120.400 -0.307 0.000 2.044 424 K HA -0.067 4.254 4.320 0.003 0.000 0.204 424 K C 2.005 178.445 176.600 -0.266 0.000 1.045 424 K CA 1.137 57.309 56.287 -0.193 0.000 0.951 424 K CB -0.211 32.176 32.500 -0.189 0.000 0.738 424 K HN 0.394 nan 8.250 nan 0.000 0.443 425 L N 0.241 121.140 121.223 -0.540 0.000 2.261 425 L HA -0.150 4.192 4.340 0.003 0.000 0.216 425 L C 2.245 179.059 176.870 -0.093 0.000 1.114 425 L CA 1.261 55.848 54.840 -0.422 0.000 0.777 425 L CB -1.678 39.953 42.059 -0.713 0.000 0.910 425 L HN 0.321 nan 8.230 nan 0.000 0.440 426 W N -1.474 119.542 121.300 -0.473 0.000 2.408 426 W HA -0.191 4.471 4.660 0.004 0.000 0.311 426 W C 2.356 178.536 176.519 -0.564 0.000 1.190 426 W CA 0.011 56.835 57.345 -0.869 0.000 1.321 426 W CB -0.482 27.732 29.460 -2.078 0.000 1.143 426 W HN 0.040 nan 8.180 nan 0.000 0.501 427 Y N 0.746 121.074 120.300 0.047 0.000 2.561 427 Y HA -0.016 4.535 4.550 0.002 0.000 0.291 427 Y C 1.879 177.829 175.900 0.083 0.000 1.141 427 Y CA 0.606 58.781 58.100 0.125 0.000 1.303 427 Y CB -0.788 37.745 38.460 0.123 0.000 1.015 427 Y HN -0.023 nan 8.280 nan 0.000 0.547 428 Q N 0.000 119.888 119.800 0.146 0.000 2.315 428 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 428 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 428 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481