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 3lak_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXXXXYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQL 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 0.000 176.171 176.117 0.090 0.000 1.063 5 I CA 0.000 61.358 61.300 0.096 0.000 1.566 5 I CB 0.000 38.074 38.000 0.123 0.000 1.214 6 E N 3.425 123.674 120.200 0.082 0.000 2.259 6 E HA 0.338 4.688 4.350 -0.001 0.000 0.281 6 E C -0.262 176.391 176.600 0.088 0.000 1.037 6 E CA -0.185 56.261 56.400 0.076 0.000 0.854 6 E CB 0.963 30.701 29.700 0.064 0.000 1.051 6 E HN 0.536 nan 8.360 nan 0.000 0.409 7 T N 0.883 115.490 114.554 0.090 0.000 2.913 7 T HA 0.314 4.663 4.350 -0.001 0.000 0.297 7 T C 0.102 174.861 174.700 0.098 0.000 1.029 7 T CA -0.925 61.236 62.100 0.101 0.000 1.104 7 T CB 0.979 69.906 68.868 0.099 0.000 0.964 7 T HN 0.182 nan 8.240 nan 0.000 0.532 8 V N 5.356 125.339 119.914 0.115 0.000 2.432 8 V HA 0.293 4.413 4.120 -0.001 0.000 0.271 8 V C -1.976 174.187 176.094 0.115 0.000 1.046 8 V CA -1.793 60.585 62.300 0.131 0.000 0.945 8 V CB 0.603 32.538 31.823 0.187 0.000 0.992 8 V HN 0.842 nan 8.190 nan 0.000 0.471 9 P HA 0.145 nan 4.420 nan 0.000 0.267 9 P C -0.697 176.638 177.300 0.058 0.000 1.209 9 P CA 0.231 63.382 63.100 0.084 0.000 0.763 9 P CB 0.479 32.234 31.700 0.092 0.000 0.816 10 V N 4.255 124.119 119.914 -0.082 0.000 2.581 10 V HA 0.530 4.649 4.120 -0.001 0.000 0.303 10 V C 0.145 176.188 176.094 -0.084 0.000 1.041 10 V CA -0.513 61.551 62.300 -0.393 0.000 0.907 10 V CB 1.981 33.244 31.823 -0.933 0.000 0.994 10 V HN 0.429 nan 8.190 nan 0.000 0.442 11 K N 3.462 123.834 120.400 -0.047 0.000 2.482 11 K HA 0.584 4.904 4.320 -0.001 0.000 0.251 11 K C -1.166 175.520 176.600 0.142 0.000 0.936 11 K CA -0.734 55.629 56.287 0.126 0.000 0.791 11 K CB 2.002 34.576 32.500 0.123 0.000 1.213 11 K HN 0.608 nan 8.250 nan 0.000 0.428 12 L N 3.480 124.787 121.223 0.140 0.000 2.473 12 L HA 0.135 4.474 4.340 -0.001 0.000 0.268 12 L C 0.578 177.479 176.870 0.051 0.000 1.215 12 L CA 0.016 54.885 54.840 0.049 0.000 0.823 12 L CB 0.363 42.335 42.059 -0.144 0.000 1.099 12 L HN 0.577 nan 8.230 nan 0.000 0.483 13 K N 2.750 123.175 120.400 0.041 0.000 2.485 13 K HA 0.102 4.422 4.320 -0.001 0.000 0.277 13 K C -2.141 174.470 176.600 0.018 0.000 0.990 13 K CA -1.323 54.980 56.287 0.028 0.000 0.994 13 K CB -0.149 32.361 32.500 0.017 0.000 0.906 13 K HN 0.341 nan 8.250 nan 0.000 0.488 14 P HA -0.110 nan 4.420 nan 0.000 0.267 14 P C 0.822 178.133 177.300 0.019 0.000 1.200 14 P CA 0.632 63.745 63.100 0.022 0.000 0.772 14 P CB 0.795 32.508 31.700 0.020 0.000 0.855 15 G N 2.532 111.347 108.800 0.024 0.000 4.655 15 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.220 15 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.220 15 G C 0.398 175.314 174.900 0.026 0.000 1.403 15 G CA 0.577 45.693 45.100 0.025 0.000 0.931 15 G HN 0.782 nan 8.290 nan 0.000 0.654 16 M N 1.183 120.793 119.600 0.017 0.000 2.252 16 M HA 0.600 5.079 4.480 -0.001 0.000 0.333 16 M C -0.095 176.203 176.300 -0.002 0.000 1.111 16 M CA 0.173 55.482 55.300 0.015 0.000 1.140 16 M CB 0.542 33.149 32.600 0.012 0.000 1.538 16 M HN 0.245 nan 8.290 nan 0.000 0.448 17 D N 1.330 121.745 120.400 0.024 0.000 2.437 17 D HA 0.559 5.199 4.640 -0.001 0.000 0.259 17 D C 0.211 176.486 176.300 -0.042 0.000 1.118 17 D CA -0.007 54.023 54.000 0.049 0.000 1.017 17 D CB 1.606 42.511 40.800 0.175 0.000 1.120 17 D HN 0.793 nan 8.370 nan 0.000 0.541 18 G N 0.007 108.736 108.800 -0.118 0.000 2.647 18 G HA2 0.260 4.220 3.960 -0.001 0.000 0.271 18 G HA3 0.260 4.220 3.960 -0.001 0.000 0.271 18 G C -2.241 172.699 174.900 0.068 0.000 1.300 18 G CA -0.640 44.235 45.100 -0.374 0.000 0.997 18 G HN 0.418 nan 8.290 nan 0.000 0.533 19 P HA 0.282 nan 4.420 nan 0.000 0.280 19 P C -1.003 176.454 177.300 0.261 0.000 1.244 19 P CA -0.129 63.072 63.100 0.167 0.000 0.784 19 P CB 1.143 32.933 31.700 0.151 0.000 0.913 20 K N 1.988 122.493 120.400 0.174 0.000 3.084 20 K HA 0.321 4.641 4.320 -0.001 0.000 0.172 20 K C -0.751 175.892 176.600 0.072 0.000 1.078 20 K CA -0.482 55.877 56.287 0.120 0.000 0.875 20 K CB 1.068 33.614 32.500 0.077 0.000 1.064 20 K HN 0.211 nan 8.250 nan 0.000 0.597 21 V N 1.329 121.292 119.914 0.081 0.000 2.481 21 V HA 0.250 4.369 4.120 -0.001 0.000 0.286 21 V C 0.416 176.508 176.094 -0.003 0.000 1.042 21 V CA -0.842 61.492 62.300 0.056 0.000 0.928 21 V CB 1.569 33.457 31.823 0.108 0.000 0.986 21 V HN 0.371 nan 8.190 nan 0.000 0.462 22 K N 2.482 122.831 120.400 -0.084 0.000 2.237 22 K HA 0.252 4.572 4.320 -0.001 0.000 0.270 22 K C -0.108 176.355 176.600 -0.228 0.000 1.015 22 K CA -0.517 55.672 56.287 -0.164 0.000 0.949 22 K CB 0.943 33.300 32.500 -0.238 0.000 0.976 22 K HN 0.718 nan 8.250 nan 0.000 0.472 23 Q N 2.862 122.556 119.800 -0.176 0.000 2.314 23 Q HA 0.082 4.422 4.340 -0.001 0.000 0.258 23 Q C -1.488 174.386 176.000 -0.209 0.000 0.954 23 Q CA 0.158 55.873 55.803 -0.148 0.000 0.890 23 Q CB 0.435 29.122 28.738 -0.085 0.000 1.210 23 Q HN 0.363 nan 8.270 nan 0.000 0.410 24 W N 5.706 126.969 121.300 -0.062 0.000 2.202 24 W HA 0.311 4.970 4.660 -0.002 0.000 0.332 24 W C -1.670 174.829 176.519 -0.033 0.000 1.263 24 W CA -1.660 55.698 57.345 0.021 0.000 1.223 24 W CB 0.212 29.786 29.460 0.190 0.000 1.128 24 W HN 0.587 nan 8.180 nan 0.000 0.573 25 P HA 0.115 nan 4.420 nan 0.000 0.268 25 P C -0.798 176.543 177.300 0.069 0.000 1.205 25 P CA 0.355 63.504 63.100 0.081 0.000 0.771 25 P CB 0.857 32.590 31.700 0.055 0.000 0.858 26 L N 1.847 123.068 121.223 -0.003 0.000 2.341 26 L HA 0.424 4.763 4.340 -0.001 0.000 0.267 26 L C 1.159 177.982 176.870 -0.079 0.000 1.009 26 L CA -0.894 53.919 54.840 -0.045 0.000 0.819 26 L CB 2.102 44.120 42.059 -0.069 0.000 1.323 26 L HN 0.366 nan 8.230 nan 0.000 0.425 27 T N -3.082 111.406 114.554 -0.110 0.000 2.802 27 T HA 0.014 4.364 4.350 -0.001 0.000 0.305 27 T C 0.910 175.542 174.700 -0.112 0.000 1.053 27 T CA -0.336 61.701 62.100 -0.104 0.000 1.058 27 T CB 1.267 70.073 68.868 -0.102 0.000 0.988 27 T HN 0.802 nan 8.240 nan 0.000 0.539 28 E N 0.713 120.861 120.200 -0.087 0.000 2.085 28 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 28 E C 2.069 178.592 176.600 -0.128 0.000 0.994 28 E CA 1.671 58.018 56.400 -0.088 0.000 0.801 28 E CB -0.129 29.538 29.700 -0.055 0.000 0.743 28 E HN 0.920 nan 8.360 nan 0.000 0.453 29 E N 0.525 120.648 120.200 -0.129 0.000 2.110 29 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 29 E C 1.934 178.260 176.600 -0.457 0.000 0.988 29 E CA 1.124 57.416 56.400 -0.179 0.000 0.804 29 E CB -0.142 29.538 29.700 -0.032 0.000 0.745 29 E HN 0.164 nan 8.360 nan 0.000 0.458 30 K N 0.527 120.639 120.400 -0.481 0.000 2.116 30 K HA 0.043 4.363 4.320 -0.001 0.000 0.203 30 K C 2.221 178.573 176.600 -0.414 0.000 1.052 30 K CA 1.018 56.913 56.287 -0.653 0.000 0.952 30 K CB -0.045 32.188 32.500 -0.446 0.000 0.729 30 K HN 0.163 nan 8.250 nan 0.000 0.446 31 I N 1.526 121.941 120.570 -0.258 0.000 2.163 31 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 31 I C 2.094 178.112 176.117 -0.165 0.000 1.085 31 I CA 1.460 62.659 61.300 -0.168 0.000 1.347 31 I CB -0.227 37.705 38.000 -0.113 0.000 1.044 31 I HN 0.140 nan 8.210 nan 0.000 0.408 32 K N 0.900 121.188 120.400 -0.186 0.000 2.026 32 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 32 K C 2.261 178.754 176.600 -0.178 0.000 1.048 32 K CA 1.591 57.789 56.287 -0.148 0.000 0.929 32 K CB -0.299 32.127 32.500 -0.123 0.000 0.713 32 K HN 0.310 nan 8.250 nan 0.000 0.439 33 A N 1.222 123.843 122.820 -0.333 0.000 1.972 33 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 33 A C 2.079 179.553 177.584 -0.182 0.000 1.169 33 A CA 1.216 53.054 52.037 -0.332 0.000 0.635 33 A CB -0.516 17.984 19.000 -0.832 0.000 0.810 33 A HN 0.159 nan 8.150 nan 0.000 0.446 34 L N -0.830 120.283 121.223 -0.184 0.000 2.109 34 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 34 L C 2.490 179.344 176.870 -0.027 0.000 1.086 34 L CA 0.721 55.510 54.840 -0.084 0.000 0.760 34 L CB -0.442 41.574 42.059 -0.072 0.000 0.910 34 L HN 0.234 nan 8.230 nan 0.000 0.437 35 V N -0.132 119.764 119.914 -0.030 0.000 2.295 35 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 35 V C 2.393 178.485 176.094 -0.004 0.000 1.049 35 V CA 1.757 64.062 62.300 0.008 0.000 1.024 35 V CB -0.482 31.337 31.823 -0.006 0.000 0.648 35 V HN 0.443 nan 8.190 nan 0.000 0.447 36 E N -0.021 120.165 120.200 -0.023 0.000 2.049 36 E HA -0.247 4.102 4.350 -0.001 0.000 0.198 36 E C 2.198 178.788 176.600 -0.017 0.000 1.007 36 E CA 1.911 58.303 56.400 -0.013 0.000 0.809 36 E CB -0.279 29.418 29.700 -0.006 0.000 0.749 36 E HN 0.556 nan 8.360 nan 0.000 0.450 37 I N 0.667 121.225 120.570 -0.020 0.000 2.179 37 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 37 I C 2.561 178.632 176.117 -0.077 0.000 1.088 37 I CA 0.840 62.125 61.300 -0.025 0.000 1.357 37 I CB -0.292 37.704 38.000 -0.007 0.000 1.051 37 I HN 0.241 nan 8.210 nan 0.000 0.409 38 C N 0.026 119.265 119.300 -0.102 0.000 2.450 38 C HA -0.098 4.361 4.460 -0.001 0.000 0.279 38 C C 2.988 177.842 174.990 -0.227 0.000 1.335 38 C CA 1.051 59.917 59.018 -0.254 0.000 1.749 38 C CB -1.010 26.535 27.740 -0.325 0.000 1.963 38 C HN 0.497 nan 8.230 nan 0.000 0.501 39 T N 0.617 115.128 114.554 -0.072 0.000 2.759 39 T HA -0.193 4.157 4.350 -0.001 0.000 0.269 39 T C 1.741 176.410 174.700 -0.053 0.000 1.042 39 T CA 1.875 63.960 62.100 -0.025 0.000 1.140 39 T CB -0.225 68.645 68.868 0.004 0.000 0.864 39 T HN 0.551 nan 8.240 nan 0.000 0.455 40 E N 0.923 121.086 120.200 -0.061 0.000 2.046 40 E HA 0.035 4.385 4.350 -0.001 0.000 0.190 40 E C 2.127 178.671 176.600 -0.092 0.000 0.982 40 E CA 1.106 57.473 56.400 -0.055 0.000 0.800 40 E CB -0.270 29.410 29.700 -0.034 0.000 0.756 40 E HN 0.462 nan 8.360 nan 0.000 0.449 41 M N 0.066 119.576 119.600 -0.150 0.000 2.213 41 M HA -0.140 4.340 4.480 -0.001 0.000 0.263 41 M C 2.283 178.458 176.300 -0.207 0.000 1.062 41 M CA 1.556 56.726 55.300 -0.218 0.000 1.105 41 M CB -0.238 32.170 32.600 -0.319 0.000 1.385 41 M HN 0.182 nan 8.290 nan 0.000 0.417 42 E N 1.090 121.176 120.200 -0.191 0.000 2.047 42 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 42 E C 1.814 178.374 176.600 -0.066 0.000 0.987 42 E CA 1.221 57.546 56.400 -0.124 0.000 0.799 42 E CB 0.126 29.797 29.700 -0.049 0.000 0.752 42 E HN 0.404 nan 8.360 nan 0.000 0.449 43 K N 0.383 120.753 120.400 -0.051 0.000 2.113 43 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 43 K C 1.904 178.484 176.600 -0.032 0.000 1.047 43 K CA 1.859 58.128 56.287 -0.031 0.000 0.928 43 K CB -0.084 32.402 32.500 -0.023 0.000 0.716 43 K HN 0.228 nan 8.250 nan 0.000 0.446 44 E N -0.838 119.332 120.200 -0.050 0.000 2.502 44 E HA 0.006 4.355 4.350 -0.001 0.000 0.194 44 E C 0.872 177.448 176.600 -0.040 0.000 1.062 44 E CA 0.317 56.693 56.400 -0.039 0.000 0.867 44 E CB 0.360 30.031 29.700 -0.049 0.000 0.888 44 E HN 0.512 nan 8.360 nan 0.000 0.510 45 G N 1.668 110.436 108.800 -0.053 0.000 2.179 45 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.260 45 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.260 45 G C 0.923 175.787 174.900 -0.060 0.000 0.977 45 G CA 0.723 45.799 45.100 -0.039 0.000 0.641 45 G HN 0.266 nan 8.290 nan 0.000 0.533 46 K N -0.175 120.149 120.400 -0.126 0.000 2.097 46 K HA 0.203 4.522 4.320 -0.001 0.000 0.205 46 K C 1.549 178.015 176.600 -0.223 0.000 1.050 46 K CA 1.487 57.668 56.287 -0.177 0.000 0.938 46 K CB 0.020 32.298 32.500 -0.369 0.000 0.718 46 K HN 0.828 nan 8.250 nan 0.000 0.442 47 I N -3.493 116.911 120.570 -0.277 0.000 3.042 47 I HA 0.425 4.594 4.170 -0.001 0.000 0.310 47 I C -1.087 174.962 176.117 -0.114 0.000 1.117 47 I CA -0.964 60.163 61.300 -0.289 0.000 1.003 47 I CB 2.592 40.287 38.000 -0.508 0.000 1.228 47 I HN -0.300 nan 8.210 nan 0.000 0.443 48 S N 1.649 117.340 115.700 -0.015 0.000 2.549 48 S HA 0.449 4.918 4.470 -0.001 0.000 0.280 48 S C -0.837 173.827 174.600 0.108 0.000 1.109 48 S CA -0.991 57.243 58.200 0.056 0.000 0.905 48 S CB 1.956 65.159 63.200 0.006 0.000 1.081 48 S HN 0.499 nan 8.310 nan 0.000 0.477 49 K N 2.043 122.469 120.400 0.043 0.000 2.436 49 K HA 0.307 4.627 4.320 -0.001 0.000 0.275 49 K C -0.042 176.463 176.600 -0.157 0.000 0.999 49 K CA 0.189 56.358 56.287 -0.196 0.000 0.980 49 K CB 0.152 32.510 32.500 -0.236 0.000 0.919 49 K HN 0.627 nan 8.250 nan 0.000 0.484 50 I N -2.063 118.380 120.570 -0.211 0.000 2.957 50 I HA 0.586 4.755 4.170 -0.001 0.000 0.310 50 I C 0.261 176.289 176.117 -0.148 0.000 1.063 50 I CA -1.136 60.077 61.300 -0.146 0.000 1.033 50 I CB 1.952 39.877 38.000 -0.124 0.000 1.230 50 I HN 0.512 nan 8.210 nan 0.000 0.447 51 G N 1.263 109.996 108.800 -0.112 0.000 2.531 51 G HA2 0.547 4.506 3.960 -0.001 0.000 0.313 51 G HA3 0.547 4.506 3.960 -0.001 0.000 0.313 51 G C -1.889 172.950 174.900 -0.101 0.000 1.238 51 G CA -1.319 43.718 45.100 -0.104 0.000 0.994 51 G HN 0.596 nan 8.290 nan 0.000 0.493 52 P HA -0.035 nan 4.420 nan 0.000 0.233 52 P C 1.205 178.448 177.300 -0.095 0.000 1.167 52 P CA 0.692 63.735 63.100 -0.095 0.000 0.770 52 P CB 0.264 31.913 31.700 -0.085 0.000 0.837 53 E N -0.116 120.033 120.200 -0.086 0.000 2.515 53 E HA -0.110 4.239 4.350 -0.001 0.000 0.201 53 E C 0.104 176.646 176.600 -0.096 0.000 1.071 53 E CA 0.350 56.700 56.400 -0.083 0.000 0.880 53 E CB -0.767 28.894 29.700 -0.065 0.000 0.828 53 E HN 0.112 nan 8.360 nan 0.000 0.540 54 N N 1.988 120.628 118.700 -0.101 0.000 2.501 54 N HA 0.130 4.870 4.740 -0.001 0.000 0.245 54 N C -1.900 173.506 175.510 -0.173 0.000 0.974 54 N CA -2.187 50.804 53.050 -0.098 0.000 0.941 54 N CB 1.654 40.117 38.487 -0.040 0.000 1.122 54 N HN -0.131 nan 8.380 nan 0.000 0.507 55 P HA 0.068 nan 4.420 nan 0.000 0.245 55 P C -0.400 176.647 177.300 -0.423 0.000 1.206 55 P CA 0.341 63.186 63.100 -0.425 0.000 0.781 55 P CB 0.119 31.513 31.700 -0.510 0.000 0.994 56 Y N 0.823 121.123 120.300 -0.000 0.000 2.326 56 Y HA 0.497 5.046 4.550 -0.001 0.000 0.324 56 Y C 0.976 176.893 175.900 0.029 0.000 1.291 56 Y CA -0.308 57.812 58.100 0.034 0.000 1.348 56 Y CB 0.330 38.835 38.460 0.075 0.000 1.294 56 Y HN -0.136 nan 8.280 nan 0.000 0.525 57 N N -0.859 117.971 118.700 0.216 0.000 2.555 57 N HA 0.428 5.167 4.740 -0.001 0.000 0.265 57 N C -1.728 173.876 175.510 0.156 0.000 1.135 57 N CA -0.568 52.572 53.050 0.150 0.000 0.925 57 N CB 1.575 40.102 38.487 0.066 0.000 1.662 57 N HN 0.715 nan 8.380 nan 0.000 0.489 58 T N -0.139 114.506 114.554 0.152 0.000 2.900 58 T HA 0.714 5.064 4.350 -0.001 0.000 0.295 58 T C -3.002 171.717 174.700 0.032 0.000 1.044 58 T CA -1.961 60.195 62.100 0.093 0.000 0.995 58 T CB 2.041 70.938 68.868 0.048 0.000 1.072 58 T HN 0.173 nan 8.240 nan 0.000 0.473 59 P HA 0.407 nan 4.420 nan 0.000 0.271 59 P C -0.516 176.614 177.300 -0.282 0.000 1.218 59 P CA -0.527 62.515 63.100 -0.097 0.000 0.780 59 P CB 0.735 32.492 31.700 0.095 0.000 0.901 60 V N -0.298 119.355 119.914 -0.436 0.000 2.914 60 V HA 0.757 4.877 4.120 -0.001 0.000 0.314 60 V C -1.009 174.687 176.094 -0.664 0.000 1.084 60 V CA -0.799 61.235 62.300 -0.444 0.000 0.963 60 V CB 1.675 33.315 31.823 -0.305 0.000 1.025 60 V HN 0.268 nan 8.190 nan 0.000 0.432 61 F N 0.643 120.549 119.950 -0.073 0.000 2.629 61 F HA 0.909 5.435 4.527 -0.001 0.000 0.316 61 F C 0.328 176.059 175.800 -0.115 0.000 1.081 61 F CA -0.492 57.437 58.000 -0.119 0.000 0.954 61 F CB 2.170 41.049 39.000 -0.202 0.000 1.337 61 F HN 0.877 nan 8.300 nan 0.000 0.474 62 A N 2.201 125.058 122.820 0.062 0.000 2.304 62 A HA 0.866 5.186 4.320 -0.001 0.000 0.323 62 A C -0.781 176.910 177.584 0.178 0.000 1.195 62 A CA -0.560 51.509 52.037 0.053 0.000 0.826 62 A CB 0.384 19.259 19.000 -0.209 0.000 1.184 62 A HN 0.728 nan 8.150 nan 0.000 0.496 63 I N -1.249 119.467 120.570 0.243 0.000 2.846 63 I HA 0.664 4.834 4.170 -0.001 0.000 0.307 63 I C -0.265 175.962 176.117 0.184 0.000 1.053 63 I CA -1.002 60.411 61.300 0.189 0.000 1.050 63 I CB 2.411 40.469 38.000 0.095 0.000 1.239 63 I HN 0.532 nan 8.210 nan 0.000 0.439 64 K N 3.560 123.938 120.400 -0.037 0.000 3.147 64 K HA 0.265 4.584 4.320 -0.001 0.000 0.214 64 K C -0.802 175.688 176.600 -0.183 0.000 1.221 64 K CA -0.427 55.709 56.287 -0.252 0.000 1.117 64 K CB -0.003 32.109 32.500 -0.647 0.000 1.278 64 K HN 0.591 nan 8.250 nan 0.000 0.479 69 T N -0.688 113.779 114.554 -0.145 0.000 3.242 69 T HA 0.484 4.834 4.350 -0.001 0.000 0.253 69 T C -0.600 173.974 174.700 -0.210 0.000 0.946 69 T CA -0.590 61.389 62.100 -0.202 0.000 0.944 69 T CB -0.581 68.199 68.868 -0.146 0.000 1.122 69 T HN 0.240 nan 8.240 nan 0.000 0.546 70 K N 1.025 121.312 120.400 -0.189 0.000 2.450 70 K HA 0.485 4.805 4.320 -0.001 0.000 0.257 70 K C -0.912 175.639 176.600 -0.082 0.000 0.953 70 K CA -0.505 55.719 56.287 -0.104 0.000 0.844 70 K CB 1.004 33.487 32.500 -0.028 0.000 1.103 70 K HN 0.366 nan 8.250 nan 0.000 0.429 71 W N 2.704 123.993 121.300 -0.018 0.000 2.209 71 W HA 0.129 4.788 4.660 -0.001 0.000 0.344 71 W C 0.895 177.409 176.519 -0.009 0.000 1.285 71 W CA -0.004 57.330 57.345 -0.020 0.000 1.267 71 W CB 0.505 29.953 29.460 -0.019 0.000 1.167 71 W HN 0.335 nan 8.180 nan 0.000 0.574 72 R N 2.570 123.253 120.500 0.306 0.000 2.771 72 R HA 0.345 4.684 4.340 -0.001 0.000 0.274 72 R C -1.228 175.164 176.300 0.154 0.000 0.987 72 R CA -1.082 55.124 56.100 0.177 0.000 0.908 72 R CB 1.567 31.935 30.300 0.114 0.000 1.213 72 R HN 0.473 nan 8.270 nan 0.000 0.468 73 K N 3.174 123.641 120.400 0.112 0.000 2.201 73 K HA 0.284 4.603 4.320 -0.001 0.000 0.278 73 K C -1.358 175.292 176.600 0.084 0.000 1.027 73 K CA -0.538 55.788 56.287 0.066 0.000 0.909 73 K CB 0.873 33.388 32.500 0.025 0.000 1.062 73 K HN 0.311 nan 8.250 nan 0.000 0.465 74 L N 5.888 127.159 121.223 0.081 0.000 2.343 74 L HA 0.371 4.711 4.340 -0.001 0.000 0.278 74 L C -1.496 175.415 176.870 0.069 0.000 0.996 74 L CA -0.607 54.308 54.840 0.124 0.000 0.831 74 L CB 1.735 43.912 42.059 0.196 0.000 1.232 74 L HN 0.422 nan 8.230 nan 0.000 0.413 75 V N 3.809 123.701 119.914 -0.037 0.000 2.407 75 V HA 0.283 4.402 4.120 -0.001 0.000 0.278 75 V C -0.149 175.838 176.094 -0.178 0.000 1.037 75 V CA -0.649 61.484 62.300 -0.279 0.000 0.900 75 V CB 1.453 32.876 31.823 -0.667 0.000 0.983 75 V HN 0.687 nan 8.190 nan 0.000 0.459 76 D N 3.900 124.251 120.400 -0.082 0.000 2.470 76 D HA 0.157 4.796 4.640 -0.001 0.000 0.226 76 D C 0.189 176.488 176.300 -0.001 0.000 1.196 76 D CA -0.240 53.815 54.000 0.092 0.000 0.979 76 D CB 0.098 41.099 40.800 0.335 0.000 1.059 76 D HN 0.368 nan 8.370 nan 0.000 0.515 77 F N 1.960 121.996 119.950 0.145 0.000 2.676 77 F HA 0.247 4.774 4.527 -0.001 0.000 0.300 77 F C 2.059 177.932 175.800 0.123 0.000 1.160 77 F CA -0.213 57.866 58.000 0.132 0.000 1.401 77 F CB -0.041 39.051 39.000 0.154 0.000 1.037 77 F HN 0.252 nan 8.300 nan 0.000 0.522 78 R N -0.092 120.549 120.500 0.235 0.000 2.091 78 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 78 R C 2.077 178.481 176.300 0.172 0.000 1.136 78 R CA 1.306 57.494 56.100 0.147 0.000 0.959 78 R CB -0.043 30.270 30.300 0.021 0.000 0.856 78 R HN 0.156 nan 8.270 nan 0.000 0.437 79 E N 0.756 121.068 120.200 0.185 0.000 2.015 79 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 79 E C 2.025 178.744 176.600 0.198 0.000 0.991 79 E CA 0.710 57.211 56.400 0.170 0.000 0.802 79 E CB -0.376 29.416 29.700 0.153 0.000 0.759 79 E HN 0.261 nan 8.360 nan 0.000 0.447 80 L N 1.444 122.812 121.223 0.242 0.000 2.021 80 L HA -0.278 4.061 4.340 -0.001 0.000 0.215 80 L C 1.945 179.015 176.870 0.334 0.000 1.074 80 L CA 1.487 56.461 54.840 0.222 0.000 0.760 80 L CB -0.384 41.797 42.059 0.204 0.000 0.889 80 L HN 0.160 nan 8.230 nan 0.000 0.433 81 N N 0.067 118.983 118.700 0.360 0.000 2.084 81 N HA -0.239 4.500 4.740 -0.001 0.000 0.190 81 N C 1.722 177.555 175.510 0.538 0.000 1.030 81 N CA 1.275 54.552 53.050 0.377 0.000 0.849 81 N CB -0.259 38.291 38.487 0.106 0.000 1.012 81 N HN 0.304 nan 8.380 nan 0.000 0.423 82 K N 0.693 121.305 120.400 0.353 0.000 2.097 82 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 82 K C 1.714 178.456 176.600 0.237 0.000 1.049 82 K CA 1.129 57.591 56.287 0.292 0.000 0.933 82 K CB 0.103 32.714 32.500 0.185 0.000 0.717 82 K HN -0.020 nan 8.250 nan 0.000 0.442 83 R N -0.570 120.055 120.500 0.210 0.000 2.275 83 R HA -0.001 4.338 4.340 -0.001 0.000 0.199 83 R C 1.338 177.729 176.300 0.152 0.000 0.989 83 R CA 1.316 57.492 56.100 0.127 0.000 1.016 83 R CB 0.358 30.684 30.300 0.044 0.000 0.918 83 R HN 0.291 nan 8.270 nan 0.000 0.473 84 T N -3.461 111.276 114.554 0.305 0.000 3.129 84 T HA 0.048 4.397 4.350 -0.001 0.000 0.267 84 T C 1.353 176.193 174.700 0.235 0.000 1.018 84 T CA -0.419 61.890 62.100 0.349 0.000 0.903 84 T CB 0.433 69.665 68.868 0.606 0.000 1.067 84 T HN 0.082 nan 8.240 nan 0.000 0.549 85 Q N 1.161 121.005 119.800 0.073 0.000 2.376 85 Q HA -0.221 4.118 4.340 -0.001 0.000 0.211 85 Q C 1.666 177.266 176.000 -0.666 0.000 0.986 85 Q CA 1.830 57.308 55.803 -0.541 0.000 0.886 85 Q CB -0.286 28.276 28.738 -0.294 0.000 0.927 85 Q HN 0.629 nan 8.270 nan 0.000 0.457 86 D N -1.033 119.217 120.400 -0.251 0.000 2.224 86 D HA -0.136 4.503 4.640 -0.001 0.000 0.205 86 D C 1.297 177.512 176.300 -0.141 0.000 0.965 86 D CA 0.712 54.603 54.000 -0.182 0.000 0.852 86 D CB -0.049 40.719 40.800 -0.054 0.000 0.947 86 D HN 0.361 nan 8.370 nan 0.000 0.494 87 F N 0.398 120.228 119.950 -0.200 0.000 2.118 87 F HA 0.008 4.535 4.527 -0.001 0.000 0.293 87 F C 1.791 177.513 175.800 -0.130 0.000 1.102 87 F CA 1.334 59.265 58.000 -0.116 0.000 1.247 87 F CB -0.354 38.633 39.000 -0.023 0.000 1.017 87 F HN 0.180 nan 8.300 nan 0.000 0.475 88 W N 0.309 121.565 121.300 -0.073 0.000 3.003 88 W HA 0.145 4.805 4.660 -0.001 0.000 0.257 88 W C 1.460 177.874 176.519 -0.174 0.000 1.308 88 W CA 0.804 58.013 57.345 -0.226 0.000 1.529 88 W CB -0.861 28.466 29.460 -0.223 0.000 1.115 88 W HN 0.266 nan 8.180 nan 0.000 0.659 89 E N 1.411 121.308 120.200 -0.505 0.000 2.228 89 E HA -0.106 4.243 4.350 -0.001 0.000 0.197 89 E C 2.280 178.729 176.600 -0.252 0.000 0.909 89 E CA 1.020 57.168 56.400 -0.419 0.000 0.911 89 E CB 0.175 29.376 29.700 -0.831 0.000 0.887 89 E HN 0.036 nan 8.360 nan 0.000 0.481 90 V N -1.283 118.466 119.914 -0.274 0.000 2.788 90 V HA 0.062 4.181 4.120 -0.001 0.000 0.241 90 V C 2.275 178.270 176.094 -0.164 0.000 1.083 90 V CA 0.407 62.598 62.300 -0.181 0.000 1.103 90 V CB -0.041 31.686 31.823 -0.160 0.000 0.800 90 V HN 0.098 nan 8.190 nan 0.000 0.476 91 Q N 0.588 120.266 119.800 -0.203 0.000 1.942 91 Q HA 0.004 4.344 4.340 -0.001 0.000 0.203 91 Q C 1.519 177.375 176.000 -0.241 0.000 0.987 91 Q CA 2.139 57.820 55.803 -0.204 0.000 0.844 91 Q CB -0.133 28.465 28.738 -0.233 0.000 0.911 91 Q HN 0.693 nan 8.270 nan 0.000 0.423 92 L N -1.856 119.146 121.223 -0.369 0.000 2.812 92 L HA 0.481 4.820 4.340 -0.001 0.000 0.172 92 L C 0.422 177.176 176.870 -0.193 0.000 1.892 92 L CA 0.010 54.669 54.840 -0.302 0.000 2.525 92 L CB 0.250 42.044 42.059 -0.443 0.000 2.930 92 L HN 0.484 nan 8.230 nan 0.000 0.625 93 G N 0.250 108.968 108.800 -0.136 0.000 3.014 93 G HA2 0.001 3.961 3.960 -0.001 0.000 0.683 93 G HA3 0.001 3.961 3.960 -0.001 0.000 0.683 93 G C -1.480 173.437 174.900 0.029 0.000 1.271 93 G CA -1.031 44.054 45.100 -0.026 0.000 0.843 93 G HN 0.218 nan 8.290 nan 0.000 0.612 94 I N 3.660 124.287 120.570 0.095 0.000 2.352 94 I HA 0.373 4.542 4.170 -0.001 0.000 0.290 94 I C -1.493 174.768 176.117 0.241 0.000 1.036 94 I CA -1.792 59.596 61.300 0.147 0.000 1.336 94 I CB 1.162 39.251 38.000 0.148 0.000 1.407 94 I HN 0.307 nan 8.210 nan 0.000 0.497 95 P HA 0.060 nan 4.420 nan 0.000 0.268 95 P C -0.926 176.515 177.300 0.235 0.000 1.204 95 P CA -0.049 63.159 63.100 0.179 0.000 0.768 95 P CB 0.278 32.037 31.700 0.099 0.000 0.842 96 H N 3.499 122.587 119.070 0.030 0.000 2.517 96 H HA 0.404 4.959 4.556 -0.001 0.000 0.317 96 H C -2.106 173.084 175.328 -0.229 0.000 1.080 96 H CA -1.952 53.932 56.048 -0.274 0.000 1.301 96 H CB 0.530 30.124 29.762 -0.281 0.000 1.425 96 H HN 0.266 nan 8.280 nan 0.000 0.471 97 P HA 0.184 nan 4.420 nan 0.000 0.287 97 P C -0.076 176.837 177.300 -0.645 0.000 1.281 97 P CA -0.452 62.332 63.100 -0.527 0.000 0.781 97 P CB 1.735 33.226 31.700 -0.348 0.000 0.903 98 A N 3.391 126.035 122.820 -0.294 0.000 2.066 98 A HA 0.062 4.382 4.320 -0.001 0.000 0.218 98 A C 2.096 179.579 177.584 -0.169 0.000 1.157 98 A CA 1.493 53.423 52.037 -0.177 0.000 0.670 98 A CB -1.155 17.814 19.000 -0.051 0.000 0.804 98 A HN 0.625 nan 8.150 nan 0.000 0.453 99 G N -0.344 108.357 108.800 -0.165 0.000 2.484 99 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.218 99 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.218 99 G C 1.378 176.195 174.900 -0.139 0.000 1.130 99 G CA 0.913 45.940 45.100 -0.122 0.000 0.784 99 G HN 0.429 nan 8.290 nan 0.000 0.543 100 L N 1.608 122.712 121.223 -0.198 0.000 2.013 100 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 100 L C 2.905 179.681 176.870 -0.156 0.000 1.073 100 L CA 2.571 57.312 54.840 -0.165 0.000 0.753 100 L CB -0.343 41.585 42.059 -0.219 0.000 0.890 100 L HN 0.440 nan 8.230 nan 0.000 0.432 101 K N -1.574 118.723 120.400 -0.172 0.000 2.365 101 K HA -0.100 4.220 4.320 -0.001 0.000 0.199 101 K C 1.596 178.084 176.600 -0.186 0.000 1.045 101 K CA 0.809 56.988 56.287 -0.180 0.000 0.962 101 K CB -0.268 32.147 32.500 -0.141 0.000 0.759 101 K HN 0.236 nan 8.250 nan 0.000 0.469 102 K N 1.091 121.406 120.400 -0.142 0.000 2.296 102 K HA 0.050 4.370 4.320 -0.001 0.000 0.200 102 K C 0.255 176.780 176.600 -0.125 0.000 1.048 102 K CA 0.529 56.747 56.287 -0.116 0.000 0.966 102 K CB 0.044 32.494 32.500 -0.082 0.000 0.754 102 K HN 0.086 nan 8.250 nan 0.000 0.466 103 K N 1.578 121.896 120.400 -0.138 0.000 2.319 103 K HA 0.053 4.372 4.320 -0.001 0.000 0.265 103 K C 1.223 177.733 176.600 -0.150 0.000 1.000 103 K CA 0.190 56.406 56.287 -0.118 0.000 0.943 103 K CB 0.566 33.009 32.500 -0.095 0.000 0.950 103 K HN -0.077 nan 8.250 nan 0.000 0.485 104 K N 0.512 120.844 120.400 -0.113 0.000 2.057 104 K HA -0.006 4.314 4.320 -0.001 0.000 0.206 104 K C 0.189 176.730 176.600 -0.098 0.000 1.050 104 K CA 0.981 57.209 56.287 -0.097 0.000 0.935 104 K CB 0.171 32.630 32.500 -0.067 0.000 0.715 104 K HN 0.349 nan 8.250 nan 0.000 0.439 105 S N 0.299 115.860 115.700 -0.230 0.000 2.538 105 S HA 0.413 4.882 4.470 -0.001 0.000 0.288 105 S C -1.021 173.352 174.600 -0.378 0.000 1.108 105 S CA -0.864 57.079 58.200 -0.427 0.000 0.971 105 S CB 2.669 65.422 63.200 -0.745 0.000 1.041 105 S HN -0.135 nan 8.310 nan 0.000 0.483 106 V N 2.634 122.354 119.914 -0.323 0.000 2.483 106 V HA 0.523 4.643 4.120 -0.001 0.000 0.297 106 V C -0.213 175.808 176.094 -0.120 0.000 1.027 106 V CA -0.579 61.649 62.300 -0.120 0.000 0.855 106 V CB 1.929 33.705 31.823 -0.078 0.000 0.995 106 V HN 0.892 nan 8.190 nan 0.000 0.424 107 T N 4.114 118.670 114.554 0.003 0.000 2.829 107 T HA 0.560 4.910 4.350 -0.001 0.000 0.282 107 T C -0.244 174.320 174.700 -0.227 0.000 0.990 107 T CA -0.375 61.668 62.100 -0.095 0.000 1.028 107 T CB 1.704 70.587 68.868 0.025 0.000 0.951 107 T HN 0.371 nan 8.240 nan 0.000 0.460 108 V N 5.084 124.761 119.914 -0.395 0.000 2.350 108 V HA 0.442 4.561 4.120 -0.001 0.000 0.276 108 V C -0.217 175.717 176.094 -0.268 0.000 1.028 108 V CA -0.698 61.309 62.300 -0.489 0.000 0.860 108 V CB 0.669 32.137 31.823 -0.591 0.000 0.990 108 V HN 0.684 nan 8.190 nan 0.000 0.453 109 L N 3.551 124.629 121.223 -0.242 0.000 2.329 109 L HA 0.566 4.905 4.340 -0.001 0.000 0.279 109 L C -0.247 176.540 176.870 -0.138 0.000 1.014 109 L CA -0.670 54.081 54.840 -0.149 0.000 0.814 109 L CB 2.000 43.977 42.059 -0.136 0.000 1.257 109 L HN 0.505 nan 8.230 nan 0.000 0.424 110 D N 2.178 122.515 120.400 -0.105 0.000 2.317 110 D HA 0.212 4.851 4.640 -0.001 0.000 0.252 110 D C 0.319 176.528 176.300 -0.151 0.000 1.174 110 D CA -0.158 53.774 54.000 -0.113 0.000 0.866 110 D CB 1.717 42.460 40.800 -0.094 0.000 1.127 110 D HN 0.299 nan 8.370 nan 0.000 0.467 111 V N 1.861 121.653 119.914 -0.204 0.000 3.070 111 V HA 0.441 4.560 4.120 -0.001 0.000 0.345 111 V C 1.569 177.339 176.094 -0.541 0.000 1.403 111 V CA 0.204 62.329 62.300 -0.291 0.000 1.155 111 V CB 0.412 32.092 31.823 -0.238 0.000 1.140 111 V HN 0.472 nan 8.190 nan 0.000 0.505 112 G N 0.588 109.085 108.800 -0.505 0.000 2.432 112 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 112 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 112 G C 1.006 175.357 174.900 -0.915 0.000 1.135 112 G CA 1.165 45.827 45.100 -0.729 0.000 0.767 112 G HN 0.503 nan 8.290 nan 0.000 0.550 113 D N 0.999 121.020 120.400 -0.632 0.000 2.221 113 D HA -0.070 4.570 4.640 -0.001 0.000 0.204 113 D C 2.741 178.737 176.300 -0.507 0.000 0.982 113 D CA 1.038 54.714 54.000 -0.540 0.000 0.857 113 D CB -0.323 40.346 40.800 -0.218 0.000 0.934 113 D HN 0.325 nan 8.370 nan 0.000 0.475 114 A N 0.036 122.486 122.820 -0.616 0.000 1.978 114 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 114 A C 1.983 179.227 177.584 -0.565 0.000 1.170 114 A CA 1.111 52.795 52.037 -0.589 0.000 0.636 114 A CB -1.100 17.390 19.000 -0.849 0.000 0.810 114 A HN 0.414 nan 8.150 nan 0.000 0.448 115 Y N -2.175 117.789 120.300 -0.559 0.000 2.352 115 Y HA -0.149 4.401 4.550 -0.001 0.000 0.292 115 Y C 1.832 177.770 175.900 0.064 0.000 1.136 115 Y CA 0.138 58.043 58.100 -0.325 0.000 1.227 115 Y CB -0.245 38.062 38.460 -0.255 0.000 0.991 115 Y HN 0.295 nan 8.280 nan 0.000 0.545 116 F N -0.477 119.547 119.950 0.123 0.000 2.641 116 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 116 F C 1.936 177.817 175.800 0.135 0.000 1.146 116 F CA 0.417 58.506 58.000 0.148 0.000 1.464 116 F CB -0.750 38.317 39.000 0.112 0.000 1.101 116 F HN -0.093 nan 8.300 nan 0.000 0.585 117 S N -1.164 114.717 115.700 0.301 0.000 2.524 117 S HA 0.170 4.639 4.470 -0.001 0.000 0.215 117 S C 0.541 175.294 174.600 0.255 0.000 0.986 117 S CA -0.026 58.323 58.200 0.248 0.000 0.911 117 S CB 0.480 63.817 63.200 0.229 0.000 0.805 117 S HN -0.114 nan 8.310 nan 0.000 0.501 118 V N 4.103 124.187 119.914 0.284 0.000 2.398 118 V HA 0.360 4.479 4.120 -0.001 0.000 0.286 118 V C -2.613 173.627 176.094 0.243 0.000 1.026 118 V CA -2.308 60.158 62.300 0.277 0.000 0.868 118 V CB 1.265 33.295 31.823 0.344 0.000 0.982 118 V HN 0.037 nan 8.190 nan 0.000 0.443 119 P HA 0.171 nan 4.420 nan 0.000 0.271 119 P C -0.675 176.730 177.300 0.174 0.000 1.216 119 P CA -0.265 62.938 63.100 0.172 0.000 0.776 119 P CB 0.626 32.407 31.700 0.136 0.000 0.881 120 L N 3.009 124.336 121.223 0.172 0.000 2.334 120 L HA 0.363 4.703 4.340 -0.001 0.000 0.277 120 L C 0.098 177.046 176.870 0.129 0.000 1.075 120 L CA -0.610 54.328 54.840 0.163 0.000 0.804 120 L CB 0.455 42.622 42.059 0.180 0.000 1.174 120 L HN 0.243 nan 8.230 nan 0.000 0.438 121 D N 2.449 122.915 120.400 0.111 0.000 2.658 121 D HA -0.148 4.491 4.640 -0.001 0.000 0.230 121 D C 1.041 177.406 176.300 0.108 0.000 1.118 121 D CA 0.603 54.663 54.000 0.100 0.000 0.848 121 D CB 0.859 41.707 40.800 0.079 0.000 1.160 121 D HN 0.701 nan 8.370 nan 0.000 0.497 122 E N 2.593 122.841 120.200 0.079 0.000 2.118 122 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 122 E C 0.787 177.405 176.600 0.029 0.000 0.992 122 E CA 1.652 58.084 56.400 0.053 0.000 0.804 122 E CB 0.055 29.779 29.700 0.040 0.000 0.741 122 E HN 0.517 nan 8.360 nan 0.000 0.458 123 D N -1.208 119.219 120.400 0.045 0.000 2.355 123 D HA -0.052 4.587 4.640 -0.001 0.000 0.218 123 D C 0.935 177.222 176.300 -0.021 0.000 1.004 123 D CA 0.291 54.295 54.000 0.008 0.000 0.880 123 D CB -0.108 40.719 40.800 0.046 0.000 0.911 123 D HN 0.247 nan 8.370 nan 0.000 0.528 124 F N 1.111 120.995 119.950 -0.110 0.000 2.746 124 F HA 0.161 4.688 4.527 -0.001 0.000 0.297 124 F C 1.940 177.609 175.800 -0.217 0.000 1.113 124 F CA 0.087 58.015 58.000 -0.121 0.000 1.367 124 F CB 0.286 39.230 39.000 -0.094 0.000 1.111 124 F HN -0.259 nan 8.300 nan 0.000 0.590 125 R N 1.011 121.455 120.500 -0.094 0.000 2.127 125 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 125 R C 2.145 178.326 176.300 -0.198 0.000 1.134 125 R CA 1.717 57.772 56.100 -0.074 0.000 0.975 125 R CB -0.492 29.810 30.300 0.003 0.000 0.865 125 R HN 0.385 nan 8.270 nan 0.000 0.447 126 K N -0.297 119.880 120.400 -0.370 0.000 2.362 126 K HA -0.138 4.181 4.320 -0.001 0.000 0.200 126 K C 0.880 177.266 176.600 -0.357 0.000 1.046 126 K CA 1.298 57.394 56.287 -0.319 0.000 0.952 126 K CB -0.111 32.187 32.500 -0.338 0.000 0.753 126 K HN 0.192 nan 8.250 nan 0.000 0.466 127 Y N 2.380 122.363 120.300 -0.529 0.000 2.544 127 Y HA -0.008 4.541 4.550 -0.001 0.000 0.286 127 Y C 2.121 177.818 175.900 -0.339 0.000 1.141 127 Y CA 0.928 58.604 58.100 -0.707 0.000 1.299 127 Y CB -0.100 37.609 38.460 -1.251 0.000 1.030 127 Y HN 0.293 nan 8.280 nan 0.000 0.543 128 T N -2.524 112.010 114.554 -0.034 0.000 3.163 128 T HA 0.476 4.825 4.350 -0.001 0.000 0.252 128 T C 0.871 175.837 174.700 0.443 0.000 1.056 128 T CA -0.013 62.254 62.100 0.279 0.000 0.947 128 T CB -0.594 68.447 68.868 0.287 0.000 1.016 128 T HN 0.175 nan 8.240 nan 0.000 0.554 129 A N 1.854 124.832 122.820 0.262 0.000 2.567 129 A HA 0.501 4.820 4.320 -0.001 0.000 0.240 129 A C 0.010 177.777 177.584 0.305 0.000 1.053 129 A CA -0.276 51.884 52.037 0.204 0.000 0.755 129 A CB -0.660 18.418 19.000 0.130 0.000 0.978 129 A HN 0.801 nan 8.150 nan 0.000 0.507 130 F N -0.434 119.587 119.950 0.118 0.000 2.664 130 F HA 0.858 5.384 4.527 -0.001 0.000 0.317 130 F C -0.338 175.488 175.800 0.043 0.000 1.108 130 F CA -0.880 57.155 58.000 0.059 0.000 0.957 130 F CB 1.402 40.427 39.000 0.042 0.000 1.365 130 F HN 0.324 nan 8.300 nan 0.000 0.475 131 T N 2.308 116.978 114.554 0.193 0.000 2.879 131 T HA 0.535 4.885 4.350 -0.001 0.000 0.290 131 T C -0.606 174.161 174.700 0.112 0.000 0.993 131 T CA -0.384 61.736 62.100 0.034 0.000 0.975 131 T CB 1.393 70.249 68.868 -0.020 0.000 0.981 131 T HN 0.588 nan 8.240 nan 0.000 0.439 132 I N 5.951 126.570 120.570 0.081 0.000 2.301 132 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 132 I C -1.814 174.296 176.117 -0.013 0.000 1.046 132 I CA -2.164 59.173 61.300 0.062 0.000 1.282 132 I CB 1.016 39.076 38.000 0.099 0.000 1.409 132 I HN 0.314 nan 8.210 nan 0.000 0.484 133 P HA 0.166 nan 4.420 nan 0.000 0.276 133 P C -0.670 176.602 177.300 -0.047 0.000 1.261 133 P CA -0.339 62.735 63.100 -0.044 0.000 0.800 133 P CB 1.131 32.804 31.700 -0.045 0.000 1.066 134 S N -0.621 115.049 115.700 -0.049 0.000 2.638 134 S HA 0.603 5.072 4.470 -0.001 0.000 0.302 134 S C 0.037 174.611 174.600 -0.043 0.000 1.096 134 S CA -0.967 57.204 58.200 -0.047 0.000 0.953 134 S CB 0.564 63.736 63.200 -0.047 0.000 1.107 134 S HN 0.279 nan 8.310 nan 0.000 0.503 135 I N 2.263 122.808 120.570 -0.041 0.000 2.441 135 I HA 0.255 4.424 4.170 -0.001 0.000 0.287 135 I C 0.879 176.977 176.117 -0.032 0.000 1.049 135 I CA 0.038 61.316 61.300 -0.036 0.000 1.381 135 I CB 0.127 38.105 38.000 -0.035 0.000 1.409 135 I HN 0.943 nan 8.210 nan 0.000 0.523 136 N N 4.575 123.258 118.700 -0.029 0.000 2.708 136 N HA -0.298 4.441 4.740 -0.001 0.000 0.251 136 N C -0.064 175.429 175.510 -0.029 0.000 1.123 136 N CA 1.221 54.256 53.050 -0.026 0.000 0.739 136 N CB -1.358 37.115 38.487 -0.022 0.000 1.113 136 N HN 0.881 nan 8.380 nan 0.000 0.561 137 N N -1.019 117.660 118.700 -0.034 0.000 2.740 137 N HA -0.265 4.474 4.740 -0.001 0.000 0.248 137 N C 0.665 176.153 175.510 -0.036 0.000 1.062 137 N CA 0.979 54.007 53.050 -0.037 0.000 0.704 137 N CB -0.846 37.619 38.487 -0.037 0.000 0.968 137 N HN 0.725 nan 8.380 nan 0.000 0.547 138 E N -0.058 120.121 120.200 -0.035 0.000 2.110 138 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 138 E C 0.750 177.327 176.600 -0.038 0.000 0.988 138 E CA 1.548 57.927 56.400 -0.034 0.000 0.804 138 E CB 0.299 29.980 29.700 -0.032 0.000 0.745 138 E HN 0.567 nan 8.360 nan 0.000 0.458 139 T N -2.160 112.367 114.554 -0.044 0.000 2.865 139 T HA 0.524 4.874 4.350 -0.001 0.000 0.294 139 T C -2.789 171.876 174.700 -0.058 0.000 1.119 139 T CA -1.988 60.082 62.100 -0.051 0.000 1.007 139 T CB 1.468 70.303 68.868 -0.054 0.000 1.225 139 T HN -0.211 nan 8.240 nan 0.000 0.515 140 P HA 0.357 nan 4.420 nan 0.000 0.269 140 P C 0.714 177.962 177.300 -0.086 0.000 1.215 140 P CA -0.028 63.026 63.100 -0.076 0.000 0.780 140 P CB -0.064 31.587 31.700 -0.083 0.000 0.898 141 G N 1.353 110.099 108.800 -0.088 0.000 2.771 141 G HA2 0.149 4.109 3.960 -0.001 0.000 0.242 141 G HA3 0.149 4.109 3.960 -0.001 0.000 0.242 141 G C -0.253 174.565 174.900 -0.136 0.000 1.233 141 G CA -0.514 44.529 45.100 -0.095 0.000 0.858 141 G HN 0.448 nan 8.290 nan 0.000 0.591 142 I N 0.936 121.415 120.570 -0.151 0.000 2.315 142 I HA 0.277 4.447 4.170 -0.001 0.000 0.291 142 I C 0.524 176.404 176.117 -0.396 0.000 1.006 142 I CA -0.274 60.863 61.300 -0.272 0.000 1.265 142 I CB 0.937 38.811 38.000 -0.210 0.000 1.387 142 I HN 0.278 nan 8.210 nan 0.000 0.475 143 R N 5.995 126.188 120.500 -0.513 0.000 2.407 143 R HA 0.625 4.964 4.340 -0.001 0.000 0.303 143 R C -1.491 174.371 176.300 -0.730 0.000 0.981 143 R CA -0.819 54.981 56.100 -0.499 0.000 0.905 143 R CB 1.717 31.832 30.300 -0.308 0.000 1.099 143 R HN 0.419 nan 8.270 nan 0.000 0.459 144 Y N 0.388 120.313 120.300 -0.624 0.000 2.581 144 Y HA 0.231 4.780 4.550 -0.001 0.000 0.345 144 Y C 0.056 175.634 175.900 -0.536 0.000 1.036 144 Y CA -0.908 56.795 58.100 -0.662 0.000 1.042 144 Y CB 2.307 40.180 38.460 -0.979 0.000 1.289 144 Y HN 0.521 nan 8.280 nan 0.000 0.471 145 Q N -0.022 119.734 119.800 -0.073 0.000 2.528 145 Q HA 0.568 4.908 4.340 -0.001 0.000 0.289 145 Q C -1.989 174.065 176.000 0.090 0.000 1.091 145 Q CA -1.132 54.714 55.803 0.072 0.000 0.797 145 Q CB 2.224 30.990 28.738 0.048 0.000 1.466 145 Q HN 0.634 nan 8.270 nan 0.000 0.436 146 Y N 1.040 121.436 120.300 0.161 0.000 2.299 146 Y HA 0.235 4.784 4.550 -0.001 0.000 0.326 146 Y C 0.775 176.728 175.900 0.089 0.000 1.164 146 Y CA -0.003 58.187 58.100 0.149 0.000 1.234 146 Y CB 1.210 39.790 38.460 0.199 0.000 1.219 146 Y HN 0.712 nan 8.280 nan 0.000 0.497 147 N N 0.951 119.757 118.700 0.177 0.000 2.282 147 N HA 0.070 4.809 4.740 -0.001 0.000 0.185 147 N C -0.558 175.070 175.510 0.197 0.000 1.099 147 N CA 0.462 53.598 53.050 0.143 0.000 0.878 147 N CB 0.791 39.320 38.487 0.069 0.000 0.993 147 N HN 0.364 nan 8.380 nan 0.000 0.481 148 V N -2.325 117.768 119.914 0.300 0.000 3.102 148 V HA 0.496 4.615 4.120 -0.001 0.000 0.312 148 V C 0.178 176.500 176.094 0.381 0.000 1.135 148 V CA -1.258 61.236 62.300 0.323 0.000 1.022 148 V CB 1.677 33.703 31.823 0.338 0.000 1.056 148 V HN -0.127 nan 8.190 nan 0.000 0.436 149 L N 3.617 125.037 121.223 0.329 0.000 2.700 149 L HA 0.171 4.511 4.340 -0.001 0.000 0.276 149 L C -1.960 175.100 176.870 0.318 0.000 1.200 149 L CA -0.534 54.471 54.840 0.274 0.000 0.951 149 L CB -0.036 42.120 42.059 0.162 0.000 1.226 149 L HN 0.563 nan 8.230 nan 0.000 0.489 150 P HA 0.152 nan 4.420 nan 0.000 0.282 150 P C -1.055 176.345 177.300 0.167 0.000 1.249 150 P CA -0.691 62.339 63.100 -0.117 0.000 0.806 150 P CB 0.895 32.122 31.700 -0.788 0.000 0.984 151 Q N 0.477 120.458 119.800 0.303 0.000 2.332 151 Q HA 0.392 4.732 4.340 -0.001 0.000 0.263 151 Q C 1.229 177.431 176.000 0.335 0.000 0.979 151 Q CA 0.961 56.937 55.803 0.288 0.000 0.885 151 Q CB 0.066 28.922 28.738 0.197 0.000 1.218 151 Q HN 0.875 nan 8.270 nan 0.000 0.405 152 G N 1.598 110.577 108.800 0.299 0.000 2.234 152 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.235 152 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.235 152 G C -0.710 174.407 174.900 0.361 0.000 0.997 152 G CA -0.218 45.110 45.100 0.381 0.000 0.623 152 G HN 0.644 nan 8.290 nan 0.000 0.514 153 W N 2.822 124.058 121.300 -0.107 0.000 2.322 153 W HA 0.728 5.387 4.660 -0.001 0.000 0.307 153 W C 1.039 177.340 176.519 -0.364 0.000 1.220 153 W CA -0.886 56.209 57.345 -0.418 0.000 1.210 153 W CB 0.785 29.820 29.460 -0.708 0.000 1.223 153 W HN 0.032 nan 8.180 nan 0.000 0.511 154 K N 3.084 123.039 120.400 -0.742 0.000 2.442 154 K HA -0.036 4.284 4.320 -0.001 0.000 0.198 154 K C 2.015 177.967 176.600 -1.081 0.000 1.042 154 K CA 1.075 56.751 56.287 -1.017 0.000 0.958 154 K CB -0.061 31.412 32.500 -1.711 0.000 0.766 154 K HN 0.756 nan 8.250 nan 0.000 0.474 155 G N 0.225 107.814 108.800 -2.018 0.000 2.448 155 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 155 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 155 G C 1.410 175.575 174.900 -1.225 0.000 1.135 155 G CA 0.416 44.308 45.100 -2.013 0.000 0.784 155 G HN 0.154 nan 8.290 nan 0.000 0.543 156 S N 1.481 116.577 115.700 -1.007 0.000 2.355 156 S HA -0.056 4.413 4.470 -0.001 0.000 0.222 156 S C 0.213 174.358 174.600 -0.758 0.000 1.031 156 S CA 1.468 59.218 58.200 -0.750 0.000 0.993 156 S CB -0.694 61.924 63.200 -0.970 0.000 0.859 156 S HN 0.392 nan 8.310 nan 0.000 0.453 157 P HA 0.057 nan 4.420 nan 0.000 0.221 157 P C 1.192 178.415 177.300 -0.130 0.000 1.150 157 P CA 1.206 64.171 63.100 -0.223 0.000 0.800 157 P CB -0.079 31.537 31.700 -0.140 0.000 0.787 158 A N 0.150 122.834 122.820 -0.227 0.000 1.902 158 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 158 A C 2.329 179.833 177.584 -0.134 0.000 1.181 158 A CA 1.308 53.235 52.037 -0.183 0.000 0.623 158 A CB -1.465 17.386 19.000 -0.248 0.000 0.818 158 A HN 0.127 nan 8.150 nan 0.000 0.443 159 I N -2.459 118.066 120.570 -0.076 0.000 2.406 159 I HA -0.104 4.065 4.170 -0.001 0.000 0.249 159 I C 2.069 178.237 176.117 0.084 0.000 1.122 159 I CA 0.937 62.260 61.300 0.039 0.000 1.431 159 I CB -0.115 37.957 38.000 0.121 0.000 1.087 159 I HN 0.384 nan 8.210 nan 0.000 0.424 160 F N 1.454 121.364 119.950 -0.068 0.000 2.802 160 F HA -0.064 4.463 4.527 -0.001 0.000 0.300 160 F C 2.332 178.126 175.800 -0.011 0.000 1.168 160 F CA 0.644 58.649 58.000 0.008 0.000 1.433 160 F CB -0.305 38.763 39.000 0.114 0.000 1.115 160 F HN 0.056 nan 8.300 nan 0.000 0.582 161 Q N 0.281 120.080 119.800 -0.003 0.000 2.062 161 Q HA -0.278 4.061 4.340 -0.001 0.000 0.209 161 Q C 2.361 178.261 176.000 -0.166 0.000 0.996 161 Q CA 2.875 58.641 55.803 -0.062 0.000 0.859 161 Q CB -0.298 28.407 28.738 -0.056 0.000 0.920 161 Q HN 0.476 nan 8.270 nan 0.000 0.415 162 S N -1.000 114.595 115.700 -0.174 0.000 2.453 162 S HA -0.032 4.437 4.470 -0.001 0.000 0.231 162 S C 1.962 176.395 174.600 -0.279 0.000 1.005 162 S CA 1.108 59.203 58.200 -0.176 0.000 0.949 162 S CB -0.038 63.091 63.200 -0.118 0.000 0.774 162 S HN 0.298 nan 8.310 nan 0.000 0.510 163 S N 1.486 116.903 115.700 -0.472 0.000 2.395 163 S HA 0.118 4.587 4.470 -0.001 0.000 0.225 163 S C 1.729 175.879 174.600 -0.749 0.000 1.027 163 S CA 1.151 58.949 58.200 -0.671 0.000 0.965 163 S CB -0.415 62.186 63.200 -0.999 0.000 0.812 163 S HN 0.530 nan 8.310 nan 0.000 0.482 164 M N 2.013 121.180 119.600 -0.722 0.000 2.159 164 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 164 M C 1.876 178.014 176.300 -0.270 0.000 1.063 164 M CA 1.560 56.646 55.300 -0.357 0.000 1.110 164 M CB -1.162 31.401 32.600 -0.063 0.000 1.374 164 M HN 0.128 nan 8.290 nan 0.000 0.411 165 T N 0.359 114.775 114.554 -0.231 0.000 2.788 165 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 165 T C 1.759 176.360 174.700 -0.165 0.000 1.044 165 T CA 1.617 63.626 62.100 -0.151 0.000 1.139 165 T CB -0.114 68.689 68.868 -0.109 0.000 0.867 165 T HN 0.450 nan 8.240 nan 0.000 0.454 166 K N 0.595 120.857 120.400 -0.231 0.000 2.057 166 K HA 0.079 4.398 4.320 -0.001 0.000 0.206 166 K C 2.154 178.591 176.600 -0.271 0.000 1.050 166 K CA 1.045 57.210 56.287 -0.204 0.000 0.935 166 K CB -0.258 32.118 32.500 -0.207 0.000 0.715 166 K HN 0.314 nan 8.250 nan 0.000 0.439 167 I N 1.009 121.251 120.570 -0.548 0.000 2.286 167 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 167 I C 1.886 177.874 176.117 -0.215 0.000 1.115 167 I CA 1.255 62.170 61.300 -0.642 0.000 1.392 167 I CB -0.134 37.332 38.000 -0.890 0.000 1.065 167 I HN 0.124 nan 8.210 nan 0.000 0.418 168 L N -0.056 121.065 121.223 -0.171 0.000 2.529 168 L HA -0.007 4.333 4.340 -0.001 0.000 0.223 168 L C 2.475 179.337 176.870 -0.012 0.000 1.113 168 L CA 0.138 54.927 54.840 -0.086 0.000 0.861 168 L CB -0.375 41.640 42.059 -0.074 0.000 1.012 168 L HN 0.230 nan 8.230 nan 0.000 0.461 169 E N 1.608 121.798 120.200 -0.016 0.000 2.051 169 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 169 E C -0.543 176.079 176.600 0.036 0.000 0.991 169 E CA 1.550 57.956 56.400 0.010 0.000 0.799 169 E CB -0.896 28.808 29.700 0.005 0.000 0.748 169 E HN 0.272 nan 8.360 nan 0.000 0.449 170 P HA -0.129 nan 4.420 nan 0.000 0.215 170 P C 1.479 178.798 177.300 0.032 0.000 1.157 170 P CA 1.156 64.315 63.100 0.098 0.000 0.868 170 P CB -0.389 31.448 31.700 0.227 0.000 0.788 171 F N 0.209 120.026 119.950 -0.222 0.000 2.186 171 F HA -0.098 4.428 4.527 -0.001 0.000 0.299 171 F C 2.277 177.990 175.800 -0.146 0.000 1.090 171 F CA 1.307 59.122 58.000 -0.308 0.000 1.307 171 F CB -0.158 38.499 39.000 -0.572 0.000 1.019 171 F HN -0.294 nan 8.300 nan 0.000 0.489 172 R N 0.252 120.786 120.500 0.057 0.000 2.066 172 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 172 R C 2.396 178.651 176.300 -0.075 0.000 1.131 172 R CA 1.383 57.487 56.100 0.007 0.000 0.955 172 R CB -0.412 29.913 30.300 0.041 0.000 0.851 172 R HN 0.151 nan 8.270 nan 0.000 0.432 173 K N 0.973 121.340 120.400 -0.055 0.000 2.103 173 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 173 K C 1.819 178.363 176.600 -0.094 0.000 1.048 173 K CA 1.684 57.938 56.287 -0.054 0.000 0.930 173 K CB 0.086 32.572 32.500 -0.022 0.000 0.716 173 K HN 0.286 nan 8.250 nan 0.000 0.444 174 Q N -0.329 119.378 119.800 -0.155 0.000 2.378 174 Q HA -0.042 4.298 4.340 -0.001 0.000 0.205 174 Q C -0.323 175.520 176.000 -0.261 0.000 0.954 174 Q CA 0.717 56.405 55.803 -0.191 0.000 0.901 174 Q CB 0.242 28.857 28.738 -0.206 0.000 0.981 174 Q HN 0.275 nan 8.270 nan 0.000 0.483 175 N N 0.412 118.912 118.700 -0.333 0.000 2.750 175 N HA 0.105 4.845 4.740 -0.001 0.000 0.253 175 N C -2.327 173.094 175.510 -0.149 0.000 1.408 175 N CA -1.019 51.860 53.050 -0.284 0.000 0.780 175 N CB 1.339 39.541 38.487 -0.474 0.000 1.191 175 N HN -0.065 nan 8.380 nan 0.000 0.511 176 P HA -0.094 nan 4.420 nan 0.000 0.220 176 P C -0.134 177.147 177.300 -0.032 0.000 1.148 176 P CA 1.193 64.262 63.100 -0.052 0.000 0.803 176 P CB 0.410 32.084 31.700 -0.043 0.000 0.782 177 D N -0.538 119.843 120.400 -0.032 0.000 2.328 177 D HA 0.153 4.792 4.640 -0.001 0.000 0.221 177 D C 0.752 177.057 176.300 0.008 0.000 1.072 177 D CA 0.122 54.114 54.000 -0.014 0.000 0.850 177 D CB 0.066 40.857 40.800 -0.014 0.000 0.922 177 D HN 0.288 nan 8.370 nan 0.000 0.516 178 I N 1.032 121.613 120.570 0.018 0.000 2.359 178 I HA 0.136 4.306 4.170 -0.001 0.000 0.294 178 I C -0.142 176.019 176.117 0.074 0.000 0.987 178 I CA -0.747 60.596 61.300 0.071 0.000 1.225 178 I CB 2.079 40.163 38.000 0.139 0.000 1.366 178 I HN -0.371 nan 8.210 nan 0.000 0.466 179 V N 7.670 127.625 119.914 0.069 0.000 2.394 179 V HA 0.433 4.552 4.120 -0.001 0.000 0.282 179 V C 0.100 176.253 176.094 0.097 0.000 1.031 179 V CA -0.401 61.933 62.300 0.057 0.000 0.881 179 V CB 1.429 33.257 31.823 0.008 0.000 0.982 179 V HN 0.451 nan 8.190 nan 0.000 0.451 180 I N 5.439 126.075 120.570 0.110 0.000 2.436 180 I HA 0.474 4.644 4.170 -0.001 0.000 0.289 180 I C -1.274 174.968 176.117 0.208 0.000 1.010 180 I CA -0.747 60.634 61.300 0.135 0.000 1.098 180 I CB 1.840 39.889 38.000 0.083 0.000 1.266 180 I HN 0.629 nan 8.210 nan 0.000 0.434 181 Y N 6.013 126.380 120.300 0.111 0.000 2.457 181 Y HA 0.383 4.932 4.550 -0.001 0.000 0.343 181 Y C -0.909 175.134 175.900 0.239 0.000 0.994 181 Y CA -0.763 57.417 58.100 0.133 0.000 1.031 181 Y CB 1.779 40.290 38.460 0.085 0.000 1.246 181 Y HN 0.562 nan 8.280 nan 0.000 0.449 182 Q N 5.225 124.803 119.800 -0.370 0.000 2.271 182 Q HA 0.357 4.696 4.340 -0.001 0.000 0.258 182 Q C -2.197 173.454 176.000 -0.580 0.000 0.936 182 Q CA -0.838 54.796 55.803 -0.281 0.000 0.909 182 Q CB 1.346 30.032 28.738 -0.086 0.000 1.253 182 Q HN 0.795 nan 8.270 nan 0.000 0.440 183 Y N 5.936 126.064 120.300 -0.288 0.000 2.354 183 Y HA 0.275 4.825 4.550 -0.001 0.000 0.330 183 Y C 0.194 176.148 175.900 0.090 0.000 1.011 183 Y CA -0.433 57.577 58.100 -0.149 0.000 1.099 183 Y CB 0.795 39.210 38.460 -0.074 0.000 1.179 183 Y HN 0.962 nan 8.280 nan 0.000 0.442 184 M N 1.542 120.874 119.600 -0.447 0.000 7.319 184 M HA -0.430 4.049 4.480 -0.001 0.000 0.321 184 M C 0.187 176.551 176.300 0.106 0.000 0.480 184 M CA 2.234 57.419 55.300 -0.193 0.000 1.311 184 M CB -0.955 31.589 32.600 -0.093 0.000 0.421 184 M HN 0.648 nan 8.290 nan 0.000 0.811 185 D N 1.044 121.559 120.400 0.192 0.000 2.349 185 D HA 0.149 4.788 4.640 -0.001 0.000 0.224 185 D C -0.206 176.111 176.300 0.027 0.000 1.029 185 D CA 0.701 54.768 54.000 0.111 0.000 0.879 185 D CB -0.093 40.745 40.800 0.063 0.000 0.906 185 D HN 0.319 nan 8.370 nan 0.000 0.528 186 D N 0.249 120.727 120.400 0.130 0.000 2.340 186 D HA 0.292 4.931 4.640 -0.001 0.000 0.240 186 D C -0.387 175.931 176.300 0.029 0.000 1.001 186 D CA -0.650 53.375 54.000 0.042 0.000 0.888 186 D CB 2.501 43.334 40.800 0.055 0.000 1.310 186 D HN -0.148 nan 8.370 nan 0.000 0.474 187 L N 1.627 122.793 121.223 -0.095 0.000 2.295 187 L HA 0.299 4.638 4.340 -0.001 0.000 0.285 187 L C -1.073 175.694 176.870 -0.173 0.000 1.035 187 L CA -0.496 54.314 54.840 -0.049 0.000 0.806 187 L CB 0.682 42.696 42.059 -0.075 0.000 1.214 187 L HN 0.246 nan 8.230 nan 0.000 0.426 188 Y N 3.302 123.634 120.300 0.053 0.000 2.331 188 Y HA 0.572 5.122 4.550 -0.001 0.000 0.338 188 Y C -0.195 175.740 175.900 0.060 0.000 0.976 188 Y CA -0.830 57.316 58.100 0.076 0.000 1.137 188 Y CB 1.623 40.188 38.460 0.175 0.000 1.172 188 Y HN 0.175 nan 8.280 nan 0.000 0.478 189 V N 3.207 123.183 119.914 0.104 0.000 2.376 189 V HA 0.730 4.850 4.120 -0.001 0.000 0.287 189 V C 0.191 176.374 176.094 0.149 0.000 1.015 189 V CA -0.838 61.516 62.300 0.089 0.000 0.834 189 V CB 1.409 33.227 31.823 -0.008 0.000 1.001 189 V HN 0.919 nan 8.190 nan 0.000 0.428 190 G N 2.768 111.652 108.800 0.139 0.000 2.461 190 G HA2 0.729 4.689 3.960 -0.001 0.000 0.323 190 G HA3 0.729 4.689 3.960 -0.001 0.000 0.323 190 G C -0.408 174.576 174.900 0.139 0.000 1.229 190 G CA -0.134 45.036 45.100 0.118 0.000 0.941 190 G HN 0.914 nan 8.290 nan 0.000 0.477 191 S N 0.107 115.903 115.700 0.159 0.000 2.685 191 S HA 0.552 5.021 4.470 -0.001 0.000 0.282 191 S C -0.659 173.966 174.600 0.041 0.000 1.159 191 S CA -0.745 57.538 58.200 0.139 0.000 0.833 191 S CB 2.403 65.770 63.200 0.279 0.000 1.151 191 S HN 0.273 nan 8.310 nan 0.000 0.485 192 D N 0.503 120.924 120.400 0.035 0.000 2.395 192 D HA 0.333 4.973 4.640 -0.001 0.000 0.213 192 D C 0.458 176.768 176.300 0.016 0.000 1.110 192 D CA -0.003 53.997 54.000 0.001 0.000 0.835 192 D CB -0.002 40.793 40.800 -0.009 0.000 0.965 192 D HN 0.439 nan 8.370 nan 0.000 0.505 193 L N 1.332 122.591 121.223 0.060 0.000 2.473 193 L HA 0.047 4.386 4.340 -0.001 0.000 0.265 193 L C 1.125 178.026 176.870 0.053 0.000 1.243 193 L CA -0.374 54.507 54.840 0.068 0.000 0.822 193 L CB 0.143 42.271 42.059 0.116 0.000 1.101 193 L HN -0.011 nan 8.230 nan 0.000 0.507 194 E N 0.382 120.610 120.200 0.047 0.000 2.408 194 E HA -0.035 4.314 4.350 -0.001 0.000 0.259 194 E C 0.651 177.295 176.600 0.073 0.000 1.110 194 E CA -0.261 56.162 56.400 0.039 0.000 0.929 194 E CB 0.548 30.265 29.700 0.028 0.000 0.971 194 E HN 0.446 nan 8.360 nan 0.000 0.438 195 I N 2.511 123.118 120.570 0.060 0.000 2.567 195 I HA -0.010 4.160 4.170 -0.001 0.000 0.257 195 I C 1.647 177.837 176.117 0.122 0.000 1.184 195 I CA 1.899 63.256 61.300 0.096 0.000 1.451 195 I CB -0.639 37.403 38.000 0.069 0.000 1.089 195 I HN 0.779 nan 8.210 nan 0.000 0.441 196 G N -0.476 108.375 108.800 0.084 0.000 2.394 196 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.214 196 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.214 196 G C 1.461 176.408 174.900 0.078 0.000 1.176 196 G CA 0.578 45.722 45.100 0.072 0.000 0.786 196 G HN 0.528 nan 8.290 nan 0.000 0.533 197 Q N -0.632 119.216 119.800 0.080 0.000 2.167 197 Q HA -0.074 4.266 4.340 -0.001 0.000 0.202 197 Q C 2.187 178.241 176.000 0.090 0.000 0.970 197 Q CA 1.263 57.109 55.803 0.071 0.000 0.855 197 Q CB -0.240 28.534 28.738 0.060 0.000 0.911 197 Q HN 0.717 nan 8.270 nan 0.000 0.438 198 H N 1.236 120.329 119.070 0.039 0.000 2.293 198 H HA -0.006 4.550 4.556 -0.001 0.000 0.300 198 H C 1.964 177.319 175.328 0.045 0.000 1.082 198 H CA 1.646 57.720 56.048 0.043 0.000 1.308 198 H CB 0.236 30.019 29.762 0.035 0.000 1.375 198 H HN 0.008 nan 8.280 nan 0.000 0.495 199 R N -0.765 119.790 120.500 0.091 0.000 2.120 199 R HA -0.088 4.251 4.340 -0.001 0.000 0.234 199 R C 2.232 178.527 176.300 -0.008 0.000 1.123 199 R CA 1.689 57.807 56.100 0.029 0.000 0.975 199 R CB -0.166 30.182 30.300 0.080 0.000 0.866 199 R HN 0.358 nan 8.270 nan 0.000 0.446 200 T N 0.850 115.414 114.554 0.016 0.000 2.821 200 T HA -0.068 4.282 4.350 -0.001 0.000 0.267 200 T C 1.607 176.328 174.700 0.034 0.000 1.046 200 T CA 0.938 63.054 62.100 0.026 0.000 1.139 200 T CB 0.046 68.936 68.868 0.038 0.000 0.871 200 T HN 0.092 nan 8.240 nan 0.000 0.454 201 K N 0.890 121.302 120.400 0.020 0.000 2.148 201 K HA 0.083 4.402 4.320 -0.001 0.000 0.204 201 K C 2.151 178.779 176.600 0.047 0.000 1.050 201 K CA 0.597 56.947 56.287 0.106 0.000 0.942 201 K CB -0.340 32.226 32.500 0.111 0.000 0.724 201 K HN 0.327 nan 8.250 nan 0.000 0.446 202 I N 1.596 122.098 120.570 -0.114 0.000 2.202 202 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 202 I C 2.546 178.613 176.117 -0.083 0.000 1.091 202 I CA 1.156 62.363 61.300 -0.155 0.000 1.368 202 I CB -1.157 36.738 38.000 -0.175 0.000 1.058 202 I HN 0.357 nan 8.210 nan 0.000 0.410 203 E N 1.749 121.931 120.200 -0.031 0.000 2.086 203 E HA -0.285 4.064 4.350 -0.001 0.000 0.200 203 E C 1.884 178.505 176.600 0.035 0.000 1.012 203 E CA 1.975 58.376 56.400 0.002 0.000 0.812 203 E CB -0.143 29.567 29.700 0.017 0.000 0.743 203 E HN 0.566 nan 8.360 nan 0.000 0.453 204 E N 0.671 120.928 120.200 0.094 0.000 2.077 204 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 204 E C 2.365 179.096 176.600 0.218 0.000 0.989 204 E CA 0.934 57.458 56.400 0.207 0.000 0.800 204 E CB -0.168 29.754 29.700 0.371 0.000 0.746 204 E HN 0.350 nan 8.360 nan 0.000 0.452 205 L N 0.908 122.094 121.223 -0.062 0.000 2.046 205 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 205 L C 2.514 179.318 176.870 -0.111 0.000 1.077 205 L CA 1.341 55.938 54.840 -0.407 0.000 0.747 205 L CB -0.165 41.456 42.059 -0.730 0.000 0.896 205 L HN 0.136 nan 8.230 nan 0.000 0.432 206 R N -0.819 119.641 120.500 -0.066 0.000 2.105 206 R HA -0.189 4.150 4.340 -0.001 0.000 0.239 206 R C 2.197 178.515 176.300 0.030 0.000 1.135 206 R CA 1.195 57.279 56.100 -0.026 0.000 0.967 206 R CB -0.201 30.083 30.300 -0.026 0.000 0.861 206 R HN 0.496 nan 8.270 nan 0.000 0.442 207 Q N -0.225 119.604 119.800 0.050 0.000 2.079 207 Q HA -0.150 4.190 4.340 -0.001 0.000 0.200 207 Q C 1.949 177.983 176.000 0.057 0.000 0.974 207 Q CA 1.627 57.451 55.803 0.034 0.000 0.840 207 Q CB -0.459 28.281 28.738 0.003 0.000 0.898 207 Q HN 0.555 nan 8.270 nan 0.000 0.430 208 H N 0.261 119.376 119.070 0.074 0.000 2.290 208 H HA -0.122 4.434 4.556 -0.001 0.000 0.298 208 H C 1.929 177.389 175.328 0.219 0.000 1.087 208 H CA 1.294 57.432 56.048 0.149 0.000 1.291 208 H CB -0.063 29.762 29.762 0.105 0.000 1.369 208 H HN 0.054 nan 8.280 nan 0.000 0.492 209 L N -0.050 121.313 121.223 0.234 0.000 2.042 209 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 209 L C 2.328 179.329 176.870 0.218 0.000 1.076 209 L CA 1.127 56.077 54.840 0.184 0.000 0.749 209 L CB -1.185 40.900 42.059 0.044 0.000 0.893 209 L HN 0.317 nan 8.230 nan 0.000 0.432 210 L N -0.441 120.864 121.223 0.136 0.000 2.187 210 L HA -0.178 4.162 4.340 -0.001 0.000 0.213 210 L C 2.414 179.338 176.870 0.090 0.000 1.100 210 L CA 1.443 56.337 54.840 0.090 0.000 0.765 210 L CB -0.500 41.585 42.059 0.043 0.000 0.904 210 L HN 0.079 nan 8.230 nan 0.000 0.437 211 R N -1.993 118.576 120.500 0.115 0.000 2.276 211 R HA -0.050 4.289 4.340 -0.001 0.000 0.203 211 R C 0.898 177.112 176.300 -0.143 0.000 1.017 211 R CA 0.874 56.944 56.100 -0.049 0.000 1.010 211 R CB -0.410 29.805 30.300 -0.143 0.000 0.900 211 R HN 0.499 nan 8.270 nan 0.000 0.469 212 W N -1.208 120.121 121.300 0.048 0.000 3.005 212 W HA 0.407 5.066 4.660 -0.001 0.000 0.374 212 W C 0.524 177.082 176.519 0.065 0.000 1.076 212 W CA 0.171 57.559 57.345 0.071 0.000 1.794 212 W CB 0.517 30.039 29.460 0.104 0.000 1.113 212 W HN 0.095 nan 8.180 nan 0.000 0.584 213 G N 1.308 110.233 108.800 0.209 0.000 2.270 213 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.224 213 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.224 213 G C -0.865 174.083 174.900 0.079 0.000 1.079 213 G CA -0.640 44.535 45.100 0.125 0.000 0.807 213 G HN 0.057 nan 8.290 nan 0.000 0.492 214 L N 2.147 123.414 121.223 0.073 0.000 2.502 214 L HA 0.456 4.795 4.340 -0.001 0.000 0.247 214 L C 1.202 178.070 176.870 -0.003 0.000 1.180 214 L CA 0.005 54.846 54.840 0.002 0.000 0.956 214 L CB 0.673 42.726 42.059 -0.009 0.000 1.282 214 L HN 0.467 nan 8.230 nan 0.000 0.470 233 E N 2.257 122.441 120.200 -0.028 0.000 2.134 233 E HA 0.453 4.802 4.350 -0.001 0.000 0.278 233 E C -1.281 175.124 176.600 -0.324 0.000 0.959 233 E CA -0.850 55.422 56.400 -0.214 0.000 0.783 233 E CB 1.448 31.051 29.700 -0.161 0.000 1.095 233 E HN 0.392 nan 8.360 nan 0.000 0.399 234 L N 2.968 123.949 121.223 -0.404 0.000 2.421 234 L HA 0.281 4.620 4.340 -0.001 0.000 0.263 234 L C -0.017 176.419 176.870 -0.722 0.000 1.122 234 L CA -0.266 54.385 54.840 -0.316 0.000 0.804 234 L CB 0.540 42.539 42.059 -0.099 0.000 1.150 234 L HN 0.596 nan 8.230 nan 0.000 0.457 235 H N 1.962 120.898 119.070 -0.223 0.000 2.607 235 H HA 0.233 4.788 4.556 -0.001 0.000 0.248 235 H C -1.902 172.955 175.328 -0.784 0.000 1.355 235 H CA -1.395 54.434 56.048 -0.364 0.000 1.524 235 H CB 1.056 30.714 29.762 -0.173 0.000 1.563 235 H HN 0.358 nan 8.280 nan 0.000 0.509 236 P HA -0.125 nan 4.420 nan 0.000 0.220 236 P C 1.168 178.032 177.300 -0.728 0.000 1.148 236 P CA 0.955 63.091 63.100 -1.606 0.000 0.803 236 P CB 0.633 31.702 31.700 -1.052 0.000 0.782 237 D N 0.006 120.171 120.400 -0.391 0.000 2.116 237 D HA -0.163 4.476 4.640 -0.001 0.000 0.193 237 D C 1.560 177.808 176.300 -0.087 0.000 0.998 237 D CA 1.224 55.120 54.000 -0.172 0.000 0.836 237 D CB -0.484 40.244 40.800 -0.119 0.000 0.951 237 D HN 0.062 nan 8.370 nan 0.000 0.449 238 K N -0.025 120.322 120.400 -0.089 0.000 2.585 238 K HA -0.077 4.243 4.320 -0.001 0.000 0.194 238 K C 0.023 176.783 176.600 0.266 0.000 1.037 238 K CA 0.071 56.399 56.287 0.068 0.000 0.964 238 K CB -0.435 32.127 32.500 0.103 0.000 0.787 238 K HN 0.267 nan 8.250 nan 0.000 0.488 239 W N 2.116 123.443 121.300 0.045 0.000 2.335 239 W HA 0.248 4.907 4.660 -0.001 0.000 0.306 239 W C 0.645 177.181 176.519 0.029 0.000 1.216 239 W CA -0.856 56.515 57.345 0.044 0.000 1.237 239 W CB 0.098 29.574 29.460 0.026 0.000 1.243 239 W HN -0.090 nan 8.180 nan 0.000 0.493 240 T N -1.061 113.642 114.554 0.247 0.000 2.868 240 T HA 0.536 4.886 4.350 -0.001 0.000 0.306 240 T C -0.279 174.484 174.700 0.104 0.000 1.224 240 T CA -1.062 61.126 62.100 0.147 0.000 1.012 240 T CB 1.133 70.068 68.868 0.112 0.000 1.221 240 T HN 0.400 nan 8.240 nan 0.000 0.499 241 V N -0.100 119.866 119.914 0.086 0.000 2.928 241 V HA 0.317 4.436 4.120 -0.001 0.000 0.307 241 V C 0.480 176.603 176.094 0.048 0.000 1.105 241 V CA -0.275 62.064 62.300 0.065 0.000 1.223 241 V CB -0.025 31.855 31.823 0.096 0.000 0.930 241 V HN 1.039 nan 8.190 nan 0.000 0.499 242 Q N 6.125 125.932 119.800 0.011 0.000 2.566 242 Q HA 0.386 4.725 4.340 -0.001 0.000 0.221 242 Q C -2.298 173.749 176.000 0.078 0.000 1.195 242 Q CA -2.159 53.657 55.803 0.022 0.000 0.967 242 Q CB 0.286 29.000 28.738 -0.039 0.000 1.337 242 Q HN 0.805 nan 8.270 nan 0.000 0.553 243 P HA 0.001 nan 4.420 nan 0.000 0.268 243 P C -0.218 177.152 177.300 0.115 0.000 1.204 243 P CA 0.078 63.239 63.100 0.102 0.000 0.768 243 P CB 0.654 32.385 31.700 0.053 0.000 0.842 244 I N 2.804 123.466 120.570 0.152 0.000 2.845 244 I HA -0.080 4.089 4.170 -0.001 0.000 0.290 244 I C 0.949 177.097 176.117 0.053 0.000 1.202 244 I CA 0.189 61.566 61.300 0.129 0.000 1.406 244 I CB -0.091 37.977 38.000 0.114 0.000 1.383 244 I HN 0.148 nan 8.210 nan 0.000 0.549 245 V N 6.634 126.585 119.914 0.061 0.000 2.383 245 V HA 0.451 4.570 4.120 -0.001 0.000 0.275 245 V C -0.066 176.057 176.094 0.049 0.000 1.036 245 V CA -0.801 61.525 62.300 0.044 0.000 0.889 245 V CB 1.127 32.978 31.823 0.046 0.000 0.985 245 V HN 0.451 nan 8.190 nan 0.000 0.459 246 L N 7.154 128.406 121.223 0.048 0.000 2.276 246 L HA 0.500 4.840 4.340 -0.001 0.000 0.286 246 L C -1.649 175.289 176.870 0.114 0.000 1.061 246 L CA -1.638 53.254 54.840 0.086 0.000 0.807 246 L CB 1.148 43.249 42.059 0.070 0.000 1.177 246 L HN 0.510 nan 8.230 nan 0.000 0.429 247 P HA 0.059 nan 4.420 nan 0.000 0.270 247 P C -1.084 176.298 177.300 0.136 0.000 1.223 247 P CA -0.380 62.768 63.100 0.081 0.000 0.785 247 P CB 0.502 32.195 31.700 -0.013 0.000 0.923 248 E N 0.934 121.157 120.200 0.039 0.000 2.092 248 E HA 0.507 4.856 4.350 -0.001 0.000 0.271 248 E C -0.506 176.034 176.600 -0.100 0.000 0.919 248 E CA -0.971 55.464 56.400 0.059 0.000 0.760 248 E CB 1.540 31.265 29.700 0.042 0.000 1.106 248 E HN 0.270 nan 8.360 nan 0.000 0.408 249 K N 2.614 122.880 120.400 -0.223 0.000 2.328 249 K HA 0.158 4.478 4.320 -0.001 0.000 0.246 249 K C -0.022 176.378 176.600 -0.332 0.000 0.955 249 K CA -0.653 55.315 56.287 -0.532 0.000 0.817 249 K CB 1.360 33.065 32.500 -1.326 0.000 1.208 249 K HN 0.538 nan 8.250 nan 0.000 0.432 250 D N 0.212 120.448 120.400 -0.273 0.000 2.106 250 D HA -0.097 4.543 4.640 -0.001 0.000 0.203 250 D C 0.351 176.602 176.300 -0.083 0.000 0.977 250 D CA 0.865 54.791 54.000 -0.123 0.000 0.844 250 D CB 0.043 40.781 40.800 -0.103 0.000 1.002 250 D HN 0.440 nan 8.370 nan 0.000 0.461 251 S N -0.965 114.651 115.700 -0.140 0.000 2.526 251 S HA 0.474 4.943 4.470 -0.001 0.000 0.293 251 S C -1.473 173.060 174.600 -0.112 0.000 1.092 251 S CA -1.014 57.166 58.200 -0.033 0.000 0.980 251 S CB 1.511 64.712 63.200 0.001 0.000 1.048 251 S HN 0.192 nan 8.310 nan 0.000 0.483 252 W N 1.976 123.275 121.300 -0.002 0.000 2.433 252 W HA 0.551 5.210 4.660 -0.001 0.000 0.315 252 W C 0.783 177.302 176.519 -0.000 0.000 1.087 252 W CA -0.358 56.986 57.345 -0.001 0.000 1.205 252 W CB 1.787 31.247 29.460 -0.001 0.000 1.288 252 W HN 0.883 nan 8.180 nan 0.000 0.504 253 T N -1.592 113.091 114.554 0.215 0.000 2.927 253 T HA 0.285 4.635 4.350 -0.001 0.000 0.281 253 T C 0.878 175.667 174.700 0.148 0.000 0.998 253 T CA -0.793 61.388 62.100 0.135 0.000 1.019 253 T CB 1.249 70.160 68.868 0.073 0.000 1.061 253 T HN 0.218 nan 8.240 nan 0.000 0.518 254 V N 1.697 121.668 119.914 0.094 0.000 2.282 254 V HA -0.222 3.898 4.120 -0.001 0.000 0.249 254 V C 2.845 178.989 176.094 0.084 0.000 1.057 254 V CA 2.561 64.906 62.300 0.076 0.000 1.032 254 V CB -1.402 30.451 31.823 0.050 0.000 0.645 254 V HN 1.014 nan 8.190 nan 0.000 0.447 255 N N 0.329 119.074 118.700 0.076 0.000 2.069 255 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 255 N C 1.501 177.075 175.510 0.106 0.000 1.031 255 N CA 1.885 54.978 53.050 0.072 0.000 0.852 255 N CB -0.272 38.245 38.487 0.049 0.000 1.018 255 N HN 0.475 nan 8.380 nan 0.000 0.423 256 D N -0.032 120.455 120.400 0.145 0.000 2.123 256 D HA -0.123 4.517 4.640 -0.001 0.000 0.196 256 D C 1.847 178.340 176.300 0.321 0.000 0.992 256 D CA 0.764 54.907 54.000 0.239 0.000 0.833 256 D CB -0.187 40.788 40.800 0.293 0.000 0.954 256 D HN 0.341 nan 8.370 nan 0.000 0.455 257 I N 1.088 121.805 120.570 0.246 0.000 2.315 257 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 257 I C 2.299 178.458 176.117 0.070 0.000 1.117 257 I CA 0.929 62.291 61.300 0.104 0.000 1.404 257 I CB -1.001 37.014 38.000 0.024 0.000 1.071 257 I HN 0.110 nan 8.210 nan 0.000 0.419 258 Q N 0.790 120.642 119.800 0.085 0.000 2.050 258 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 258 Q C 2.199 178.258 176.000 0.100 0.000 0.980 258 Q CA 1.282 57.130 55.803 0.075 0.000 0.840 258 Q CB -0.141 28.640 28.738 0.071 0.000 0.898 258 Q HN 0.482 nan 8.270 nan 0.000 0.424 259 K N 0.724 121.198 120.400 0.124 0.000 2.103 259 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 259 K C 2.156 178.846 176.600 0.149 0.000 1.048 259 K CA 0.787 57.163 56.287 0.149 0.000 0.930 259 K CB -0.259 32.322 32.500 0.135 0.000 0.716 259 K HN 0.253 nan 8.250 nan 0.000 0.444 260 L N 0.954 122.259 121.223 0.136 0.000 2.017 260 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 260 L C 2.391 179.270 176.870 0.014 0.000 1.073 260 L CA 1.130 56.020 54.840 0.084 0.000 0.745 260 L CB -0.278 41.801 42.059 0.033 0.000 0.894 260 L HN -0.048 nan 8.230 nan 0.000 0.432 261 V N -0.247 119.671 119.914 0.007 0.000 2.295 261 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 261 V C 2.619 178.699 176.094 -0.024 0.000 1.049 261 V CA 1.885 64.174 62.300 -0.018 0.000 1.024 261 V CB -1.393 30.426 31.823 -0.006 0.000 0.648 261 V HN 0.624 nan 8.190 nan 0.000 0.447 262 G N -0.324 108.502 108.800 0.042 0.000 2.491 262 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.218 262 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.218 262 G C 1.665 176.422 174.900 -0.238 0.000 1.180 262 G CA 1.343 46.488 45.100 0.074 0.000 0.774 262 G HN 0.497 nan 8.290 nan 0.000 0.562 263 K N -0.185 120.115 120.400 -0.167 0.000 2.097 263 K HA 0.123 4.442 4.320 -0.001 0.000 0.205 263 K C 2.532 178.962 176.600 -0.283 0.000 1.050 263 K CA 0.633 56.695 56.287 -0.375 0.000 0.938 263 K CB -0.195 32.291 32.500 -0.024 0.000 0.718 263 K HN 0.355 nan 8.250 nan 0.000 0.442 264 L N 0.869 121.997 121.223 -0.157 0.000 2.156 264 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 264 L C 2.221 179.012 176.870 -0.133 0.000 1.095 264 L CA 0.996 55.766 54.840 -0.117 0.000 0.770 264 L CB -0.502 41.506 42.059 -0.086 0.000 0.914 264 L HN 0.312 nan 8.230 nan 0.000 0.439 265 N N 0.151 118.754 118.700 -0.161 0.000 2.069 265 N HA -0.299 4.440 4.740 -0.001 0.000 0.191 265 N C 1.879 177.277 175.510 -0.187 0.000 1.031 265 N CA 1.662 54.624 53.050 -0.147 0.000 0.852 265 N CB -0.329 38.086 38.487 -0.119 0.000 1.018 265 N HN 0.475 nan 8.380 nan 0.000 0.423 266 W N 1.302 122.226 121.300 -0.627 0.000 2.355 266 W HA -0.134 4.525 4.660 -0.001 0.000 0.309 266 W C 1.890 178.210 176.519 -0.332 0.000 1.206 266 W CA 1.903 58.846 57.345 -0.671 0.000 1.284 266 W CB -0.794 27.852 29.460 -1.357 0.000 1.145 266 W HN 0.216 nan 8.180 nan 0.000 0.502 267 A N 1.189 123.927 122.820 -0.137 0.000 1.940 267 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 267 A C 2.104 179.662 177.584 -0.043 0.000 1.176 267 A CA 2.826 54.832 52.037 -0.051 0.000 0.631 267 A CB -1.323 17.687 19.000 0.016 0.000 0.814 267 A HN 0.453 nan 8.150 nan 0.000 0.446 268 S N -0.550 115.100 115.700 -0.084 0.000 2.515 268 S HA -0.130 4.339 4.470 -0.001 0.000 0.231 268 S C 1.572 176.121 174.600 -0.085 0.000 0.987 268 S CA 0.954 59.124 58.200 -0.051 0.000 0.936 268 S CB -0.346 62.822 63.200 -0.055 0.000 0.766 268 S HN 0.650 nan 8.310 nan 0.000 0.528 269 Q N 0.461 120.164 119.800 -0.161 0.000 2.369 269 Q HA 0.185 4.524 4.340 -0.001 0.000 0.206 269 Q C 1.783 177.687 176.000 -0.160 0.000 0.963 269 Q CA 0.915 56.628 55.803 -0.151 0.000 0.894 269 Q CB -0.185 28.468 28.738 -0.141 0.000 0.965 269 Q HN 0.672 nan 8.270 nan 0.000 0.475 270 I N -1.927 118.522 120.570 -0.201 0.000 3.366 270 I HA -0.008 4.162 4.170 -0.001 0.000 0.267 270 I C -0.013 175.951 176.117 -0.255 0.000 1.149 270 I CA 0.051 61.188 61.300 -0.270 0.000 1.436 270 I CB 0.400 38.159 38.000 -0.401 0.000 1.379 270 I HN -0.074 nan 8.210 nan 0.000 0.460 271 Y N 3.838 124.083 120.300 -0.092 0.000 2.367 271 Y HA 0.311 4.861 4.550 -0.001 0.000 0.342 271 Y C -2.163 173.716 175.900 -0.036 0.000 0.979 271 Y CA -2.873 55.202 58.100 -0.041 0.000 1.161 271 Y CB 0.085 38.530 38.460 -0.025 0.000 1.155 271 Y HN -0.033 nan 8.280 nan 0.000 0.503 272 P HA 0.115 nan 4.420 nan 0.000 0.268 272 P C 0.772 178.126 177.300 0.090 0.000 1.204 272 P CA 0.733 63.876 63.100 0.072 0.000 0.768 272 P CB 1.171 32.903 31.700 0.053 0.000 0.842 273 G N 2.490 111.320 108.800 0.050 0.000 2.184 273 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.206 273 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.206 273 G C 0.103 175.010 174.900 0.012 0.000 0.995 273 G CA -0.534 44.587 45.100 0.034 0.000 0.651 273 G HN 0.459 nan 8.290 nan 0.000 0.511 274 I N 1.359 121.935 120.570 0.011 0.000 2.556 274 I HA 0.339 4.508 4.170 -0.001 0.000 0.284 274 I C 0.602 176.703 176.117 -0.027 0.000 1.114 274 I CA 0.556 61.846 61.300 -0.018 0.000 1.418 274 I CB 0.740 38.727 38.000 -0.021 0.000 1.394 274 I HN 0.129 nan 8.210 nan 0.000 0.552 275 K N 4.610 124.988 120.400 -0.038 0.000 2.426 275 K HA 0.568 4.888 4.320 -0.001 0.000 0.251 275 K C -0.024 176.546 176.600 -0.050 0.000 0.941 275 K CA -0.637 55.627 56.287 -0.038 0.000 0.808 275 K CB 2.906 35.386 32.500 -0.033 0.000 1.265 275 K HN 0.262 nan 8.250 nan 0.000 0.432 276 V N 1.162 121.048 119.914 -0.047 0.000 3.497 276 V HA 0.008 4.128 4.120 -0.001 0.000 0.272 276 V C 1.612 177.675 176.094 -0.052 0.000 1.474 276 V CA -0.042 62.225 62.300 -0.054 0.000 1.025 276 V CB 0.171 31.965 31.823 -0.049 0.000 0.820 276 V HN 0.614 nan 8.190 nan 0.000 0.437 277 R N 1.000 121.474 120.500 -0.043 0.000 2.103 277 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 277 R C 2.227 178.499 176.300 -0.046 0.000 1.132 277 R CA 1.607 57.684 56.100 -0.038 0.000 0.925 277 R CB -0.757 29.524 30.300 -0.031 0.000 0.842 277 R HN 0.434 nan 8.270 nan 0.000 0.430 278 Q N 0.482 120.251 119.800 -0.051 0.000 2.197 278 Q HA -0.139 4.201 4.340 -0.001 0.000 0.207 278 Q C 2.115 178.070 176.000 -0.074 0.000 0.984 278 Q CA 1.010 56.778 55.803 -0.057 0.000 0.869 278 Q CB -0.429 28.273 28.738 -0.060 0.000 0.906 278 Q HN 0.179 nan 8.270 nan 0.000 0.426 279 L N 0.374 121.544 121.223 -0.088 0.000 2.095 279 L HA -0.071 4.269 4.340 -0.001 0.000 0.204 279 L C 2.222 179.034 176.870 -0.096 0.000 1.080 279 L CA 1.572 56.340 54.840 -0.119 0.000 0.759 279 L CB -0.524 41.451 42.059 -0.140 0.000 0.914 279 L HN 0.400 nan 8.230 nan 0.000 0.439 280 C N -2.656 116.604 119.300 -0.068 0.000 2.626 280 C HA 0.152 4.611 4.460 -0.001 0.000 0.266 280 C C 2.221 177.189 174.990 -0.037 0.000 1.317 280 C CA -0.662 58.327 59.018 -0.047 0.000 1.716 280 C CB -1.335 26.386 27.740 -0.033 0.000 1.819 280 C HN 0.367 nan 8.230 nan 0.000 0.578 281 K N 1.558 121.933 120.400 -0.041 0.000 2.103 281 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 281 K C 1.851 178.432 176.600 -0.032 0.000 1.048 281 K CA 1.350 57.617 56.287 -0.033 0.000 0.930 281 K CB -0.280 32.199 32.500 -0.035 0.000 0.716 281 K HN 0.595 nan 8.250 nan 0.000 0.444 282 L N 0.852 122.049 121.223 -0.044 0.000 2.079 282 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 282 L C 1.173 178.029 176.870 -0.022 0.000 1.081 282 L CA 0.768 55.584 54.840 -0.040 0.000 0.752 282 L CB -0.428 41.592 42.059 -0.065 0.000 0.896 282 L HN 0.131 nan 8.230 nan 0.000 0.433 283 L N 1.346 122.557 121.223 -0.021 0.000 2.384 283 L HA 0.164 4.504 4.340 -0.001 0.000 0.258 283 L C 0.084 176.952 176.870 -0.004 0.000 1.266 283 L CA -0.188 54.648 54.840 -0.006 0.000 1.162 283 L CB -0.257 41.800 42.059 -0.003 0.000 1.375 283 L HN 0.088 nan 8.230 nan 0.000 0.420 284 R N 1.709 122.208 120.500 -0.002 0.000 2.534 284 R HA 0.764 5.103 4.340 -0.001 0.000 0.301 284 R C 0.003 176.304 176.300 0.002 0.000 0.961 284 R CA 0.322 56.421 56.100 -0.002 0.000 0.871 284 R CB 1.643 31.940 30.300 -0.005 0.000 1.170 284 R HN 0.484 nan 8.270 nan 0.000 0.446 285 G N 1.418 110.221 108.800 0.003 0.000 2.698 285 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.225 285 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.225 285 G C -0.832 174.073 174.900 0.008 0.000 1.345 285 G CA -0.314 44.789 45.100 0.005 0.000 0.871 285 G HN 1.025 nan 8.290 nan 0.000 0.540 286 T N -0.975 113.585 114.554 0.009 0.000 2.929 286 T HA 0.664 5.013 4.350 -0.001 0.000 0.331 286 T C -0.050 174.657 174.700 0.012 0.000 1.120 286 T CA -0.547 61.559 62.100 0.011 0.000 0.973 286 T CB 1.114 69.988 68.868 0.010 0.000 1.036 286 T HN 0.624 nan 8.240 nan 0.000 0.502 287 K N 2.344 122.753 120.400 0.014 0.000 2.118 287 K HA 0.683 5.003 4.320 -0.001 0.000 0.254 287 K C 0.342 176.952 176.600 0.017 0.000 0.961 287 K CA -0.812 55.484 56.287 0.016 0.000 0.876 287 K CB 2.041 34.552 32.500 0.018 0.000 1.077 287 K HN 0.770 nan 8.250 nan 0.000 0.440 288 A N 2.654 125.484 122.820 0.017 0.000 2.498 288 A HA 0.064 4.383 4.320 -0.001 0.000 0.239 288 A C 1.484 179.080 177.584 0.021 0.000 1.068 288 A CA -0.101 51.946 52.037 0.017 0.000 0.766 288 A CB -0.066 18.943 19.000 0.014 0.000 1.003 288 A HN 0.791 nan 8.150 nan 0.000 0.497 289 L N 1.845 123.080 121.223 0.021 0.000 2.191 289 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 289 L C 2.514 179.401 176.870 0.029 0.000 1.103 289 L CA 1.956 56.812 54.840 0.026 0.000 0.769 289 L CB -0.610 41.462 42.059 0.022 0.000 0.908 289 L HN 0.997 nan 8.230 nan 0.000 0.438 290 T N -3.974 110.594 114.554 0.022 0.000 3.107 290 T HA -0.001 4.348 4.350 -0.001 0.000 0.249 290 T C 0.621 175.336 174.700 0.026 0.000 1.096 290 T CA -0.303 61.809 62.100 0.021 0.000 1.012 290 T CB -0.059 68.816 68.868 0.012 0.000 0.977 290 T HN 0.250 nan 8.240 nan 0.000 0.527 291 E N 1.352 121.570 120.200 0.030 0.000 2.373 291 E HA 0.315 4.664 4.350 -0.001 0.000 0.267 291 E C -0.807 175.820 176.600 0.045 0.000 1.032 291 E CA -0.586 55.832 56.400 0.031 0.000 0.889 291 E CB 0.911 30.628 29.700 0.028 0.000 0.984 291 E HN 0.121 nan 8.360 nan 0.000 0.425 292 V N 6.522 126.462 119.914 0.044 0.000 2.461 292 V HA 0.244 4.364 4.120 -0.001 0.000 0.275 292 V C 0.324 176.456 176.094 0.064 0.000 1.047 292 V CA -0.221 62.116 62.300 0.062 0.000 0.955 292 V CB 0.777 32.630 31.823 0.050 0.000 0.988 292 V HN 0.607 nan 8.190 nan 0.000 0.471 293 I N 7.677 128.299 120.570 0.087 0.000 2.436 293 I HA 0.567 4.736 4.170 -0.001 0.000 0.289 293 I C -2.217 173.943 176.117 0.072 0.000 1.010 293 I CA -2.353 58.984 61.300 0.063 0.000 1.098 293 I CB 2.704 40.730 38.000 0.045 0.000 1.266 293 I HN 0.491 nan 8.210 nan 0.000 0.434 294 P HA 0.134 nan 4.420 nan 0.000 0.272 294 P C -1.152 176.149 177.300 0.001 0.000 1.223 294 P CA -0.408 62.718 63.100 0.043 0.000 0.784 294 P CB 0.913 32.630 31.700 0.029 0.000 0.923 295 L N 2.381 123.601 121.223 -0.006 0.000 2.290 295 L HA 0.192 4.532 4.340 -0.001 0.000 0.284 295 L C 0.909 177.745 176.870 -0.057 0.000 1.078 295 L CA 0.250 55.044 54.840 -0.078 0.000 0.815 295 L CB 0.472 42.473 42.059 -0.097 0.000 1.162 295 L HN 0.395 nan 8.230 nan 0.000 0.435 296 T N 3.090 117.599 114.554 -0.075 0.000 2.916 296 T HA 0.042 4.391 4.350 -0.001 0.000 0.303 296 T C 1.230 175.899 174.700 -0.052 0.000 1.025 296 T CA -0.462 61.605 62.100 -0.055 0.000 1.142 296 T CB 0.894 69.727 68.868 -0.058 0.000 0.947 296 T HN 0.477 nan 8.240 nan 0.000 0.544 297 E N 1.890 122.069 120.200 -0.034 0.000 2.169 297 E HA -0.206 4.144 4.350 -0.001 0.000 0.202 297 E C 1.979 178.558 176.600 -0.036 0.000 1.016 297 E CA 1.361 57.743 56.400 -0.028 0.000 0.817 297 E CB -0.021 29.667 29.700 -0.020 0.000 0.736 297 E HN 0.525 nan 8.360 nan 0.000 0.462 298 E N -0.041 120.135 120.200 -0.041 0.000 2.076 298 E HA 0.023 4.372 4.350 -0.001 0.000 0.190 298 E C 2.116 178.679 176.600 -0.062 0.000 0.979 298 E CA 1.059 57.432 56.400 -0.045 0.000 0.807 298 E CB -0.397 29.279 29.700 -0.041 0.000 0.761 298 E HN 0.284 nan 8.360 nan 0.000 0.454 299 A N 1.721 124.492 122.820 -0.082 0.000 1.940 299 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 299 A C 1.958 179.466 177.584 -0.126 0.000 1.176 299 A CA 1.538 53.504 52.037 -0.118 0.000 0.631 299 A CB -0.400 18.506 19.000 -0.157 0.000 0.814 299 A HN 0.215 nan 8.150 nan 0.000 0.446 300 E N -0.839 119.301 120.200 -0.100 0.000 2.152 300 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 300 E C 1.926 178.495 176.600 -0.053 0.000 0.983 300 E CA 0.993 57.346 56.400 -0.078 0.000 0.818 300 E CB -0.235 29.437 29.700 -0.047 0.000 0.758 300 E HN 0.540 nan 8.360 nan 0.000 0.467 301 L N 1.765 122.960 121.223 -0.047 0.000 2.023 301 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 301 L C 2.349 179.194 176.870 -0.042 0.000 1.073 301 L CA 1.882 56.700 54.840 -0.036 0.000 0.745 301 L CB -0.426 41.615 42.059 -0.030 0.000 0.900 301 L HN 0.015 nan 8.230 nan 0.000 0.435 302 E N -0.682 119.486 120.200 -0.053 0.000 2.070 302 E HA -0.303 4.046 4.350 -0.001 0.000 0.197 302 E C 2.216 178.778 176.600 -0.064 0.000 1.004 302 E CA 1.854 58.220 56.400 -0.057 0.000 0.805 302 E CB -0.288 29.372 29.700 -0.067 0.000 0.744 302 E HN 0.432 nan 8.360 nan 0.000 0.451 303 L N 0.842 122.018 121.223 -0.080 0.000 1.989 303 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 303 L C 2.328 179.170 176.870 -0.047 0.000 1.071 303 L CA 2.434 57.227 54.840 -0.079 0.000 0.749 303 L CB -0.899 41.097 42.059 -0.105 0.000 0.890 303 L HN 0.194 nan 8.230 nan 0.000 0.431 304 A N -0.963 121.836 122.820 -0.035 0.000 1.902 304 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 304 A C 2.130 179.698 177.584 -0.027 0.000 1.181 304 A CA 1.847 53.872 52.037 -0.020 0.000 0.623 304 A CB -0.685 18.307 19.000 -0.013 0.000 0.818 304 A HN 0.639 nan 8.150 nan 0.000 0.443 305 E N -0.274 119.907 120.200 -0.032 0.000 2.204 305 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 305 E C 1.732 178.307 176.600 -0.043 0.000 0.990 305 E CA 1.232 57.613 56.400 -0.032 0.000 0.821 305 E CB -0.269 29.413 29.700 -0.029 0.000 0.750 305 E HN 0.768 nan 8.360 nan 0.000 0.477 306 N N 0.375 119.043 118.700 -0.054 0.000 2.216 306 N HA -0.057 4.683 4.740 -0.001 0.000 0.183 306 N C 1.757 177.212 175.510 -0.092 0.000 1.017 306 N CA 0.349 53.353 53.050 -0.076 0.000 0.861 306 N CB 0.109 38.550 38.487 -0.078 0.000 0.986 306 N HN 0.011 nan 8.380 nan 0.000 0.428 307 R N 1.104 121.566 120.500 -0.063 0.000 2.091 307 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 307 R C 2.076 178.340 176.300 -0.059 0.000 1.136 307 R CA 1.106 57.173 56.100 -0.055 0.000 0.959 307 R CB -0.248 30.039 30.300 -0.022 0.000 0.856 307 R HN 0.436 nan 8.270 nan 0.000 0.437 308 E N 1.175 121.347 120.200 -0.046 0.000 2.070 308 E HA -0.230 4.119 4.350 -0.001 0.000 0.197 308 E C 1.905 178.475 176.600 -0.051 0.000 1.004 308 E CA 1.478 57.856 56.400 -0.036 0.000 0.805 308 E CB -0.099 29.586 29.700 -0.025 0.000 0.744 308 E HN 0.333 nan 8.360 nan 0.000 0.451 309 I N 0.677 121.200 120.570 -0.077 0.000 2.315 309 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 309 I C 2.213 178.198 176.117 -0.221 0.000 1.117 309 I CA 0.312 61.557 61.300 -0.092 0.000 1.404 309 I CB -0.140 37.808 38.000 -0.086 0.000 1.071 309 I HN 0.218 nan 8.210 nan 0.000 0.419 310 L N 0.950 121.978 121.223 -0.326 0.000 2.275 310 L HA -0.152 4.188 4.340 -0.001 0.000 0.215 310 L C 2.341 179.107 176.870 -0.174 0.000 1.119 310 L CA 1.595 56.153 54.840 -0.471 0.000 0.790 310 L CB -1.230 40.631 42.059 -0.330 0.000 0.919 310 L HN 0.288 nan 8.230 nan 0.000 0.443 311 K N -0.477 119.876 120.400 -0.078 0.000 2.288 311 K HA -0.073 4.246 4.320 -0.001 0.000 0.201 311 K C 0.419 177.043 176.600 0.041 0.000 1.048 311 K CA 0.642 56.926 56.287 -0.005 0.000 0.956 311 K CB 0.442 32.940 32.500 -0.004 0.000 0.746 311 K HN 0.211 nan 8.250 nan 0.000 0.461 312 E N 1.237 121.472 120.200 0.060 0.000 2.239 312 E HA 0.266 4.615 4.350 -0.001 0.000 0.261 312 E C -2.368 174.340 176.600 0.180 0.000 1.016 312 E CA -2.408 54.051 56.400 0.098 0.000 0.882 312 E CB 0.557 30.300 29.700 0.072 0.000 1.190 312 E HN 0.127 nan 8.360 nan 0.000 0.415 313 P HA 0.042 nan 4.420 nan 0.000 0.271 313 P C -0.154 177.220 177.300 0.123 0.000 1.233 313 P CA -0.241 62.928 63.100 0.114 0.000 0.789 313 P CB 0.429 32.159 31.700 0.050 0.000 0.951 314 V N 2.562 122.479 119.914 0.004 0.000 2.439 314 V HA -0.016 4.104 4.120 -0.001 0.000 0.271 314 V C 0.920 177.006 176.094 -0.014 0.000 1.040 314 V CA -0.077 62.154 62.300 -0.114 0.000 1.002 314 V CB -1.016 30.610 31.823 -0.327 0.000 1.000 314 V HN 0.575 nan 8.190 nan 0.000 0.477 315 H N 4.189 123.230 119.070 -0.047 0.000 2.975 315 H HA 0.407 4.963 4.556 -0.001 0.000 0.303 315 H C 1.067 176.372 175.328 -0.038 0.000 1.023 315 H CA 0.618 56.650 56.048 -0.027 0.000 1.473 315 H CB 0.395 30.173 29.762 0.027 0.000 1.498 315 H HN 0.910 nan 8.280 nan 0.000 0.549 316 G N 3.348 112.126 108.800 -0.037 0.000 2.201 316 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.212 316 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.212 316 G C -0.462 174.435 174.900 -0.006 0.000 0.994 316 G CA 0.068 45.122 45.100 -0.077 0.000 0.644 316 G HN 0.664 nan 8.290 nan 0.000 0.508 317 V N 1.318 121.135 119.914 -0.163 0.000 2.370 317 V HA 0.738 4.858 4.120 -0.001 0.000 0.283 317 V C -0.376 175.532 176.094 -0.310 0.000 1.023 317 V CA -0.620 61.599 62.300 -0.134 0.000 0.857 317 V CB 0.949 32.699 31.823 -0.121 0.000 0.985 317 V HN 0.263 nan 8.190 nan 0.000 0.443 318 Y N 2.765 123.096 120.300 0.051 0.000 2.545 318 Y HA 0.464 5.014 4.550 -0.001 0.000 0.348 318 Y C -0.356 175.606 175.900 0.104 0.000 1.002 318 Y CA -1.041 57.117 58.100 0.095 0.000 1.039 318 Y CB 1.775 40.275 38.460 0.066 0.000 1.271 318 Y HN 0.629 nan 8.280 nan 0.000 0.467 319 Y N 2.824 123.233 120.300 0.183 0.000 2.465 319 Y HA 0.198 4.748 4.550 -0.001 0.000 0.331 319 Y C -0.342 175.585 175.900 0.046 0.000 1.102 319 Y CA -0.511 57.616 58.100 0.045 0.000 1.358 319 Y CB 0.468 38.988 38.460 0.101 0.000 1.213 319 Y HN 0.530 nan 8.280 nan 0.000 0.525 320 D N 9.117 129.185 120.400 -0.553 0.000 2.441 320 D HA 0.257 4.896 4.640 -0.001 0.000 0.231 320 D C -2.092 173.661 176.300 -0.913 0.000 1.073 320 D CA -2.593 51.081 54.000 -0.543 0.000 0.850 320 D CB 1.731 42.372 40.800 -0.265 0.000 1.062 320 D HN 0.376 nan 8.370 nan 0.000 0.524 321 P HA -0.103 nan 4.420 nan 0.000 0.230 321 P C 0.967 178.104 177.300 -0.272 0.000 1.158 321 P CA 0.566 63.280 63.100 -0.643 0.000 0.769 321 P CB 0.145 31.715 31.700 -0.217 0.000 0.807 322 S N -2.350 113.203 115.700 -0.245 0.000 2.603 322 S HA 0.111 4.580 4.470 -0.001 0.000 0.220 322 S C 0.781 175.303 174.600 -0.131 0.000 0.967 322 S CA 0.014 58.127 58.200 -0.145 0.000 0.920 322 S CB -0.433 62.694 63.200 -0.121 0.000 0.773 322 S HN 0.010 nan 8.310 nan 0.000 0.529 323 K N 1.541 121.835 120.400 -0.177 0.000 2.203 323 K HA 0.415 4.734 4.320 -0.001 0.000 0.251 323 K C -1.132 175.410 176.600 -0.096 0.000 0.944 323 K CA -0.719 55.491 56.287 -0.128 0.000 0.829 323 K CB 1.039 33.453 32.500 -0.142 0.000 1.125 323 K HN 0.042 nan 8.250 nan 0.000 0.430 324 D N 1.795 122.155 120.400 -0.066 0.000 2.423 324 D HA 0.050 4.690 4.640 -0.001 0.000 0.238 324 D C -0.156 176.073 176.300 -0.120 0.000 1.142 324 D CA 0.296 54.258 54.000 -0.064 0.000 0.884 324 D CB 0.575 41.344 40.800 -0.052 0.000 1.199 324 D HN 0.265 nan 8.370 nan 0.000 0.438 325 L N 2.216 123.341 121.223 -0.164 0.000 2.325 325 L HA 0.369 4.709 4.340 -0.001 0.000 0.279 325 L C -0.053 176.606 176.870 -0.352 0.000 1.054 325 L CA -0.712 53.950 54.840 -0.296 0.000 0.804 325 L CB 1.014 42.850 42.059 -0.371 0.000 1.200 325 L HN 0.117 nan 8.230 nan 0.000 0.436 326 I N 2.148 122.417 120.570 -0.502 0.000 2.569 326 I HA 0.605 4.774 4.170 -0.001 0.000 0.296 326 I C -0.062 175.595 176.117 -0.766 0.000 1.028 326 I CA -0.615 60.317 61.300 -0.614 0.000 1.082 326 I CB 1.755 39.327 38.000 -0.712 0.000 1.264 326 I HN 0.576 nan 8.210 nan 0.000 0.429 327 A N 5.330 127.745 122.820 -0.676 0.000 2.343 327 A HA 0.680 5.000 4.320 -0.001 0.000 0.308 327 A C -0.502 176.928 177.584 -0.255 0.000 1.092 327 A CA -0.594 51.112 52.037 -0.551 0.000 0.751 327 A CB 1.187 19.652 19.000 -0.893 0.000 1.203 327 A HN 0.743 nan 8.150 nan 0.000 0.452 328 E N 1.634 121.808 120.200 -0.044 0.000 2.179 328 E HA 0.557 4.906 4.350 -0.001 0.000 0.275 328 E C -1.059 175.640 176.600 0.166 0.000 0.945 328 E CA -0.340 56.125 56.400 0.109 0.000 0.792 328 E CB 1.919 31.755 29.700 0.226 0.000 1.125 328 E HN 0.617 nan 8.360 nan 0.000 0.397 329 I N 2.677 123.361 120.570 0.191 0.000 2.474 329 I HA 0.212 4.381 4.170 -0.001 0.000 0.294 329 I C -0.644 175.622 176.117 0.248 0.000 1.005 329 I CA -0.855 60.599 61.300 0.257 0.000 1.113 329 I CB 1.726 39.883 38.000 0.261 0.000 1.289 329 I HN 0.344 nan 8.210 nan 0.000 0.436 330 Q N 4.769 124.719 119.800 0.251 0.000 2.337 330 Q HA 0.375 4.714 4.340 -0.001 0.000 0.266 330 Q C -0.649 175.422 176.000 0.118 0.000 1.023 330 Q CA -0.779 55.123 55.803 0.165 0.000 0.829 330 Q CB 2.277 31.067 28.738 0.087 0.000 1.306 330 Q HN 0.327 nan 8.270 nan 0.000 0.449 331 K N 1.887 122.242 120.400 -0.074 0.000 2.349 331 K HA 0.069 4.388 4.320 -0.001 0.000 0.288 331 K C -0.079 176.260 176.600 -0.435 0.000 1.058 331 K CA 0.050 55.965 56.287 -0.620 0.000 0.953 331 K CB 0.629 32.774 32.500 -0.591 0.000 0.997 331 K HN 0.564 nan 8.250 nan 0.000 0.477 332 Q N 2.437 121.932 119.800 -0.508 0.000 2.247 332 Q HA 0.153 4.493 4.340 -0.001 0.000 0.211 332 Q C 0.418 176.257 176.000 -0.269 0.000 0.861 332 Q CA 0.390 56.022 55.803 -0.285 0.000 0.949 332 Q CB 1.146 29.778 28.738 -0.177 0.000 1.115 332 Q HN 1.019 nan 8.270 nan 0.000 0.507 333 G N 1.620 110.205 108.800 -0.358 0.000 2.781 333 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.683 333 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.683 333 G C -0.375 174.413 174.900 -0.187 0.000 1.390 333 G CA -0.258 44.700 45.100 -0.237 0.000 0.850 333 G HN 0.279 nan 8.290 nan 0.000 0.557 334 Q N -1.524 118.208 119.800 -0.114 0.000 2.457 334 Q HA -0.155 4.184 4.340 -0.001 0.000 0.283 334 Q C 1.572 177.545 176.000 -0.045 0.000 1.234 334 Q CA 1.994 57.757 55.803 -0.066 0.000 0.877 334 Q CB -1.799 26.904 28.738 -0.058 0.000 1.250 334 Q HN 2.864 nan 8.270 nan 0.000 0.481 335 G N -0.088 108.690 108.800 -0.036 0.000 2.198 335 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.260 335 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.260 335 G C -0.149 174.816 174.900 0.108 0.000 1.025 335 G CA 0.823 45.984 45.100 0.101 0.000 0.769 335 G HN 0.444 nan 8.290 nan 0.000 0.507 336 Q N -1.642 118.087 119.800 -0.120 0.000 2.342 336 Q HA 0.688 5.028 4.340 -0.001 0.000 0.267 336 Q C -0.891 174.941 176.000 -0.279 0.000 1.038 336 Q CA -0.768 55.010 55.803 -0.042 0.000 0.832 336 Q CB 1.540 30.247 28.738 -0.050 0.000 1.323 336 Q HN 0.371 nan 8.270 nan 0.000 0.448 337 W N 0.918 122.301 121.300 0.139 0.000 2.957 337 W HA 0.417 5.077 4.660 -0.001 0.000 0.336 337 W C -0.487 176.146 176.519 0.190 0.000 1.087 337 W CA -0.609 56.838 57.345 0.169 0.000 1.235 337 W CB 1.814 31.409 29.460 0.225 0.000 1.399 337 W HN 0.499 nan 8.180 nan 0.000 0.480 338 T N -0.077 114.665 114.554 0.313 0.000 2.925 338 T HA 0.829 5.178 4.350 -0.001 0.000 0.285 338 T C -1.050 173.797 174.700 0.245 0.000 1.021 338 T CA -0.614 61.604 62.100 0.197 0.000 1.042 338 T CB 1.681 70.595 68.868 0.076 0.000 1.037 338 T HN 0.448 nan 8.240 nan 0.000 0.481 339 Y N -0.693 119.621 120.300 0.023 0.000 2.597 339 Y HA 0.798 5.347 4.550 -0.001 0.000 0.340 339 Y C -1.424 174.412 175.900 -0.106 0.000 1.097 339 Y CA -1.444 56.647 58.100 -0.014 0.000 1.037 339 Y CB 1.454 39.948 38.460 0.057 0.000 1.305 339 Y HN 0.602 nan 8.280 nan 0.000 0.463 340 Q N 2.323 122.155 119.800 0.053 0.000 2.397 340 Q HA 0.699 5.038 4.340 -0.001 0.000 0.275 340 Q C -1.533 174.535 176.000 0.114 0.000 1.090 340 Q CA -0.614 55.198 55.803 0.017 0.000 0.809 340 Q CB 3.304 32.029 28.738 -0.023 0.000 1.362 340 Q HN 0.771 nan 8.270 nan 0.000 0.431 341 I N 2.928 123.557 120.570 0.098 0.000 2.406 341 I HA 0.593 4.762 4.170 -0.001 0.000 0.290 341 I C -1.097 174.998 176.117 -0.036 0.000 0.999 341 I CA -0.951 60.303 61.300 -0.077 0.000 1.124 341 I CB 0.842 38.839 38.000 -0.005 0.000 1.289 341 I HN 0.670 nan 8.210 nan 0.000 0.441 342 Y N 2.723 122.947 120.300 -0.126 0.000 2.705 342 Y HA 0.504 5.053 4.550 -0.001 0.000 0.332 342 Y C -0.145 175.670 175.900 -0.142 0.000 1.221 342 Y CA -0.883 57.148 58.100 -0.115 0.000 1.059 342 Y CB 1.064 39.506 38.460 -0.030 0.000 1.298 342 Y HN 0.403 nan 8.280 nan 0.000 0.459 343 Q N -0.086 119.790 119.800 0.127 0.000 2.511 343 Q HA 0.254 4.594 4.340 -0.001 0.000 0.236 343 Q C -0.638 175.467 176.000 0.175 0.000 0.893 343 Q CA 0.201 56.030 55.803 0.044 0.000 0.947 343 Q CB 0.964 29.674 28.738 -0.047 0.000 1.110 343 Q HN 0.668 nan 8.270 nan 0.000 0.591 344 E N 1.845 122.149 120.200 0.173 0.000 2.179 344 E HA 0.287 4.636 4.350 -0.001 0.000 0.275 344 E C -2.571 174.042 176.600 0.023 0.000 0.945 344 E CA -2.348 54.116 56.400 0.106 0.000 0.792 344 E CB 1.566 31.268 29.700 0.003 0.000 1.125 344 E HN -0.058 nan 8.360 nan 0.000 0.397 345 P HA -0.091 nan 4.420 nan 0.000 0.264 345 P C -0.438 176.770 177.300 -0.154 0.000 1.183 345 P CA 0.460 63.276 63.100 -0.473 0.000 0.763 345 P CB 0.120 31.708 31.700 -0.186 0.000 0.807 346 F N 0.048 119.585 119.950 -0.689 0.000 2.619 346 F HA -0.233 4.294 4.527 -0.001 0.000 0.425 346 F C 0.725 176.322 175.800 -0.337 0.000 0.575 346 F CA 0.891 58.619 58.000 -0.454 0.000 1.289 346 F CB -2.048 36.675 39.000 -0.463 0.000 1.859 346 F HN 0.360 nan 8.300 nan 0.000 0.280 347 K N 1.687 122.031 120.400 -0.093 0.000 2.333 347 K HA 0.209 4.528 4.320 -0.001 0.000 0.241 347 K C -0.054 176.544 176.600 -0.003 0.000 1.193 347 K CA -0.146 56.100 56.287 -0.069 0.000 1.142 347 K CB -0.412 32.066 32.500 -0.037 0.000 1.731 347 K HN 0.315 nan 8.250 nan 0.000 0.344 348 N N 2.100 120.782 118.700 -0.031 0.000 2.452 348 N HA -0.019 4.720 4.740 -0.001 0.000 0.266 348 N C 0.855 176.392 175.510 0.047 0.000 1.209 348 N CA -0.189 52.897 53.050 0.060 0.000 0.929 348 N CB 0.680 39.192 38.487 0.043 0.000 1.063 348 N HN 0.265 nan 8.380 nan 0.000 0.472 349 L N 1.972 123.251 121.223 0.092 0.000 2.270 349 L HA 0.080 4.419 4.340 -0.001 0.000 0.210 349 L C 0.874 177.879 176.870 0.226 0.000 1.104 349 L CA 0.805 55.729 54.840 0.141 0.000 0.804 349 L CB -0.028 42.088 42.059 0.095 0.000 0.937 349 L HN 0.558 nan 8.230 nan 0.000 0.450 350 K N -0.187 120.330 120.400 0.196 0.000 2.578 350 K HA 0.324 4.643 4.320 -0.001 0.000 0.269 350 K C -1.316 175.321 176.600 0.063 0.000 0.941 350 K CA -0.439 55.951 56.287 0.171 0.000 0.847 350 K CB 2.050 34.720 32.500 0.284 0.000 1.397 350 K HN -0.072 nan 8.250 nan 0.000 0.422 351 T N -0.492 114.035 114.554 -0.045 0.000 2.903 351 T HA 0.883 5.233 4.350 -0.001 0.000 0.299 351 T C -0.113 174.326 174.700 -0.436 0.000 1.093 351 T CA -0.389 61.557 62.100 -0.257 0.000 1.002 351 T CB 1.962 70.752 68.868 -0.131 0.000 1.127 351 T HN 0.762 nan 8.240 nan 0.000 0.488 352 G N 0.860 109.106 108.800 -0.924 0.000 2.634 352 G HA2 0.738 4.698 3.960 -0.001 0.000 0.309 352 G HA3 0.738 4.698 3.960 -0.001 0.000 0.309 352 G C -2.011 172.557 174.900 -0.555 0.000 1.299 352 G CA -1.109 43.538 45.100 -0.754 0.000 0.798 352 G HN 1.040 nan 8.290 nan 0.000 0.490 353 K N -1.607 118.768 120.400 -0.042 0.000 2.532 353 K HA 0.715 5.035 4.320 -0.001 0.000 0.265 353 K C -2.132 174.715 176.600 0.411 0.000 0.948 353 K CA -1.060 55.355 56.287 0.214 0.000 0.842 353 K CB 2.600 35.173 32.500 0.121 0.000 1.392 353 K HN 0.670 nan 8.250 nan 0.000 0.436 354 Y N 0.914 121.403 120.300 0.316 0.000 2.442 354 Y HA 0.714 5.263 4.550 -0.001 0.000 0.344 354 Y C -1.705 174.363 175.900 0.281 0.000 0.976 354 Y CA -0.462 57.786 58.100 0.247 0.000 1.040 354 Y CB 2.302 40.870 38.460 0.180 0.000 1.228 354 Y HN 1.004 nan 8.280 nan 0.000 0.451 355 A N 5.227 127.802 122.820 -0.408 0.000 2.539 355 A HA 0.887 5.206 4.320 -0.001 0.000 0.296 355 A C -0.664 176.703 177.584 -0.362 0.000 1.073 355 A CA -0.387 51.533 52.037 -0.195 0.000 0.700 355 A CB 1.588 20.556 19.000 -0.053 0.000 1.296 355 A HN 1.154 nan 8.150 nan 0.000 0.405 362 T N -0.422 114.127 114.554 -0.008 0.000 3.308 362 T HA 0.221 4.570 4.350 -0.001 0.000 0.270 362 T C -0.052 174.643 174.700 -0.008 0.000 0.992 362 T CA -0.294 61.808 62.100 0.003 0.000 0.931 362 T CB -0.596 68.270 68.868 -0.004 0.000 1.142 362 T HN 0.597 nan 8.240 nan 0.000 0.525 363 N N 1.330 120.012 118.700 -0.029 0.000 2.457 363 N HA 0.207 4.947 4.740 -0.001 0.000 0.250 363 N C -0.025 175.463 175.510 -0.037 0.000 0.982 363 N CA -0.282 52.719 53.050 -0.082 0.000 0.941 363 N CB 1.604 39.980 38.487 -0.184 0.000 1.120 363 N HN 0.055 nan 8.380 nan 0.000 0.505 364 D N 2.730 123.153 120.400 0.039 0.000 2.097 364 D HA -0.112 4.528 4.640 -0.001 0.000 0.195 364 D C 1.763 178.104 176.300 0.068 0.000 0.989 364 D CA 1.170 55.286 54.000 0.193 0.000 0.827 364 D CB 0.324 41.264 40.800 0.233 0.000 0.966 364 D HN 0.359 nan 8.370 nan 0.000 0.456 365 V N 0.781 120.684 119.914 -0.019 0.000 2.427 365 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 365 V C 2.377 178.336 176.094 -0.225 0.000 1.051 365 V CA 1.502 63.799 62.300 -0.005 0.000 1.048 365 V CB -0.414 31.442 31.823 0.054 0.000 0.666 365 V HN 0.179 nan 8.190 nan 0.000 0.456 366 K N 0.039 120.104 120.400 -0.558 0.000 2.026 366 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 366 K C 2.261 178.640 176.600 -0.368 0.000 1.048 366 K CA 1.718 57.504 56.287 -0.835 0.000 0.929 366 K CB -0.149 31.780 32.500 -0.951 0.000 0.713 366 K HN 0.503 nan 8.250 nan 0.000 0.439 367 Q N 0.613 120.266 119.800 -0.245 0.000 2.084 367 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 367 Q C 2.239 177.880 176.000 -0.600 0.000 0.978 367 Q CA 1.489 57.156 55.803 -0.227 0.000 0.844 367 Q CB -0.106 28.654 28.738 0.037 0.000 0.898 367 Q HN 0.370 nan 8.270 nan 0.000 0.426 368 L N 0.160 120.975 121.223 -0.680 0.000 2.017 368 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 368 L C 2.224 178.943 176.870 -0.251 0.000 1.073 368 L CA 1.372 55.806 54.840 -0.676 0.000 0.745 368 L CB -0.417 41.462 42.059 -0.300 0.000 0.894 368 L HN 0.317 nan 8.230 nan 0.000 0.432 369 T N -0.410 114.148 114.554 0.006 0.000 2.665 369 T HA -0.262 4.088 4.350 -0.001 0.000 0.268 369 T C 1.620 176.256 174.700 -0.108 0.000 1.035 369 T CA 1.847 64.049 62.100 0.170 0.000 1.151 369 T CB -0.147 68.833 68.868 0.187 0.000 0.862 369 T HN 0.415 nan 8.240 nan 0.000 0.438 370 E N 0.564 120.596 120.200 -0.281 0.000 2.077 370 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 370 E C 2.451 178.609 176.600 -0.737 0.000 0.989 370 E CA 1.044 57.179 56.400 -0.441 0.000 0.800 370 E CB -0.188 29.303 29.700 -0.348 0.000 0.746 370 E HN 0.481 nan 8.360 nan 0.000 0.452 371 A N 0.596 122.884 122.820 -0.888 0.000 1.897 371 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 371 A C 2.457 179.755 177.584 -0.477 0.000 1.181 371 A CA 0.914 52.426 52.037 -0.875 0.000 0.620 371 A CB -0.532 18.077 19.000 -0.651 0.000 0.821 371 A HN 0.118 nan 8.150 nan 0.000 0.443 372 V N 0.028 119.713 119.914 -0.382 0.000 2.332 372 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 372 V C 2.666 178.634 176.094 -0.211 0.000 1.055 372 V CA 2.403 64.451 62.300 -0.420 0.000 1.038 372 V CB -0.870 30.725 31.823 -0.380 0.000 0.651 372 V HN 0.651 nan 8.190 nan 0.000 0.450 373 Q N -0.431 119.257 119.800 -0.186 0.000 2.079 373 Q HA -0.204 4.135 4.340 -0.001 0.000 0.200 373 Q C 2.426 178.460 176.000 0.058 0.000 0.974 373 Q CA 1.579 57.358 55.803 -0.040 0.000 0.840 373 Q CB -0.238 28.284 28.738 -0.360 0.000 0.898 373 Q HN 0.559 nan 8.270 nan 0.000 0.430 374 K N 0.985 121.315 120.400 -0.117 0.000 2.057 374 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 374 K C 1.898 178.427 176.600 -0.119 0.000 1.049 374 K CA 1.210 57.452 56.287 -0.074 0.000 0.931 374 K CB -0.071 32.342 32.500 -0.145 0.000 0.714 374 K HN 0.166 nan 8.250 nan 0.000 0.440 375 I N 0.759 121.207 120.570 -0.203 0.000 2.252 375 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 375 I C 2.154 178.243 176.117 -0.048 0.000 1.102 375 I CA 1.242 62.387 61.300 -0.259 0.000 1.385 375 I CB -0.306 37.511 38.000 -0.305 0.000 1.064 375 I HN 0.209 nan 8.210 nan 0.000 0.414 376 T N 0.021 114.641 114.554 0.110 0.000 2.684 376 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 376 T C 1.912 176.499 174.700 -0.188 0.000 1.036 376 T CA 2.122 64.204 62.100 -0.030 0.000 1.148 376 T CB -0.420 68.342 68.868 -0.177 0.000 0.863 376 T HN 0.358 nan 8.240 nan 0.000 0.436 377 T N 2.058 116.610 114.554 -0.005 0.000 2.720 377 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 377 T C 1.954 176.674 174.700 0.033 0.000 1.037 377 T CA 1.253 63.435 62.100 0.137 0.000 1.144 377 T CB -0.292 68.796 68.868 0.368 0.000 0.864 377 T HN 0.552 nan 8.240 nan 0.000 0.444 378 E N 0.918 121.061 120.200 -0.094 0.000 2.077 378 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 378 E C 2.598 179.072 176.600 -0.210 0.000 0.989 378 E CA 1.253 57.486 56.400 -0.278 0.000 0.800 378 E CB -0.147 29.163 29.700 -0.650 0.000 0.746 378 E HN 0.334 nan 8.360 nan 0.000 0.452 379 S N 0.846 116.458 115.700 -0.146 0.000 2.382 379 S HA -0.127 4.343 4.470 -0.001 0.000 0.228 379 S C 2.037 176.528 174.600 -0.181 0.000 1.027 379 S CA 0.767 58.956 58.200 -0.017 0.000 0.991 379 S CB -0.167 63.070 63.200 0.062 0.000 0.823 379 S HN 0.201 nan 8.310 nan 0.000 0.469 380 I N 0.992 121.365 120.570 -0.330 0.000 2.179 380 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 380 I C 2.167 178.064 176.117 -0.368 0.000 1.088 380 I CA 0.960 61.948 61.300 -0.520 0.000 1.357 380 I CB -0.429 37.127 38.000 -0.740 0.000 1.051 380 I HN 0.152 nan 8.210 nan 0.000 0.409 381 V N 1.069 120.832 119.914 -0.251 0.000 2.358 381 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 381 V C 2.222 178.261 176.094 -0.091 0.000 1.047 381 V CA 1.817 64.050 62.300 -0.111 0.000 1.035 381 V CB -0.319 31.565 31.823 0.101 0.000 0.658 381 V HN 0.321 nan 8.190 nan 0.000 0.452 382 I N -1.684 118.695 120.570 -0.317 0.000 2.235 382 I HA -0.159 4.011 4.170 -0.001 0.000 0.241 382 I C 2.030 177.684 176.117 -0.771 0.000 1.085 382 I CA 1.586 62.479 61.300 -0.679 0.000 1.378 382 I CB -0.231 36.901 38.000 -1.446 0.000 1.076 382 I HN 0.386 nan 8.210 nan 0.000 0.415 383 W N 0.174 121.142 121.300 -0.552 0.000 2.870 383 W HA 0.370 5.030 4.660 -0.001 0.000 0.358 383 W C 1.347 177.192 176.519 -1.124 0.000 1.043 383 W CA 0.505 57.318 57.345 -0.886 0.000 1.692 383 W CB -0.290 28.632 29.460 -0.896 0.000 1.100 383 W HN 0.317 nan 8.180 nan 0.000 0.557 384 G N 2.275 110.504 108.800 -0.952 0.000 2.225 384 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.267 384 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.267 384 G C 0.150 174.957 174.900 -0.156 0.000 1.024 384 G CA 0.726 45.539 45.100 -0.479 0.000 0.784 384 G HN 0.181 nan 8.290 nan 0.000 0.507 385 K N -0.496 119.783 120.400 -0.200 0.000 2.469 385 K HA 0.537 4.856 4.320 -0.001 0.000 0.254 385 K C -0.498 176.003 176.600 -0.165 0.000 0.939 385 K CA -0.561 55.693 56.287 -0.056 0.000 0.812 385 K CB 1.640 34.170 32.500 0.049 0.000 1.301 385 K HN 0.067 nan 8.250 nan 0.000 0.433 386 T N 3.902 118.395 114.554 -0.101 0.000 2.837 386 T HA 0.382 4.731 4.350 -0.001 0.000 0.285 386 T C -2.377 172.266 174.700 -0.095 0.000 0.984 386 T CA -1.321 60.701 62.100 -0.129 0.000 1.049 386 T CB 1.345 70.169 68.868 -0.073 0.000 0.947 386 T HN 0.367 nan 8.240 nan 0.000 0.472 387 P HA 0.317 nan 4.420 nan 0.000 0.279 387 P C -0.785 176.375 177.300 -0.233 0.000 1.252 387 P CA -0.812 62.092 63.100 -0.327 0.000 0.811 387 P CB 0.875 32.193 31.700 -0.636 0.000 1.035 388 K N 1.833 122.098 120.400 -0.226 0.000 2.276 388 K HA 0.310 4.630 4.320 -0.001 0.000 0.285 388 K C -0.922 175.560 176.600 -0.198 0.000 1.062 388 K CA -0.321 55.903 56.287 -0.106 0.000 0.918 388 K CB -0.132 32.319 32.500 -0.083 0.000 1.055 388 K HN 0.172 nan 8.250 nan 0.000 0.477 389 F N 3.184 123.082 119.950 -0.087 0.000 2.385 389 F HA 0.290 4.817 4.527 -0.001 0.000 0.336 389 F C 0.401 176.111 175.800 -0.150 0.000 1.100 389 F CA -0.429 57.502 58.000 -0.114 0.000 1.116 389 F CB 1.315 40.249 39.000 -0.109 0.000 1.166 389 F HN 0.311 nan 8.300 nan 0.000 0.511 390 K N 4.414 124.828 120.400 0.024 0.000 2.268 390 K HA 0.442 4.762 4.320 -0.001 0.000 0.276 390 K C -1.033 175.553 176.600 -0.023 0.000 1.080 390 K CA -0.180 56.099 56.287 -0.013 0.000 0.910 390 K CB 0.670 33.194 32.500 0.041 0.000 1.163 390 K HN 0.482 nan 8.250 nan 0.000 0.465 391 L N 5.447 126.570 121.223 -0.166 0.000 2.275 391 L HA 0.341 4.680 4.340 -0.001 0.000 0.288 391 L C -1.861 175.005 176.870 -0.005 0.000 1.046 391 L CA -2.136 52.587 54.840 -0.196 0.000 0.805 391 L CB 1.231 42.929 42.059 -0.602 0.000 1.193 391 L HN 0.391 nan 8.230 nan 0.000 0.426 392 P HA 0.248 nan 4.420 nan 0.000 0.225 392 P C -0.578 176.811 177.300 0.149 0.000 1.813 392 P CA 0.337 63.514 63.100 0.129 0.000 1.013 392 P CB 0.437 32.237 31.700 0.167 0.000 1.961 393 I N -0.756 119.908 120.570 0.157 0.000 2.800 393 I HA 0.153 4.323 4.170 -0.001 0.000 0.294 393 I C -0.993 175.185 176.117 0.102 0.000 1.538 393 I CA -0.968 60.424 61.300 0.153 0.000 1.010 393 I CB 2.765 40.876 38.000 0.185 0.000 1.381 393 I HN -0.079 nan 8.210 nan 0.000 0.462 394 Q N 5.311 125.139 119.800 0.046 0.000 2.300 394 Q HA -0.022 4.317 4.340 -0.001 0.000 0.280 394 Q C 0.832 176.668 176.000 -0.273 0.000 1.033 394 Q CA 0.489 56.263 55.803 -0.048 0.000 0.903 394 Q CB 1.215 29.961 28.738 0.013 0.000 1.195 394 Q HN 0.643 nan 8.270 nan 0.000 0.386 395 K N 3.442 123.517 120.400 -0.541 0.000 2.034 395 K HA -0.277 4.042 4.320 -0.001 0.000 0.214 395 K C 1.132 177.463 176.600 -0.448 0.000 1.051 395 K CA 2.348 57.991 56.287 -1.074 0.000 0.931 395 K CB 0.181 32.331 32.500 -0.584 0.000 0.715 395 K HN 0.611 nan 8.250 nan 0.000 0.446 396 E N -0.293 119.821 120.200 -0.144 0.000 2.106 396 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 396 E C 1.947 178.577 176.600 0.050 0.000 0.984 396 E CA 1.673 58.079 56.400 0.011 0.000 0.806 396 E CB -0.228 29.507 29.700 0.059 0.000 0.750 396 E HN 0.360 nan 8.360 nan 0.000 0.458 397 T N 0.393 114.999 114.554 0.088 0.000 2.708 397 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 397 T C 1.333 176.213 174.700 0.300 0.000 1.037 397 T CA 1.151 63.401 62.100 0.251 0.000 1.146 397 T CB -0.403 68.601 68.868 0.226 0.000 0.865 397 T HN 0.411 nan 8.240 nan 0.000 0.435 398 W N 2.295 123.580 121.300 -0.025 0.000 2.358 398 W HA -0.125 4.535 4.660 -0.001 0.000 0.303 398 W C 1.891 178.419 176.519 0.015 0.000 1.208 398 W CA 1.172 58.498 57.345 -0.032 0.000 1.274 398 W CB -0.106 29.247 29.460 -0.179 0.000 1.138 398 W HN 0.268 nan 8.180 nan 0.000 0.515 399 E N -0.086 120.116 120.200 0.004 0.000 2.085 399 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 399 E C 1.975 178.452 176.600 -0.207 0.000 0.994 399 E CA 2.262 58.570 56.400 -0.155 0.000 0.801 399 E CB -0.965 28.576 29.700 -0.265 0.000 0.743 399 E HN 0.243 nan 8.360 nan 0.000 0.453 400 T N -0.229 114.196 114.554 -0.215 0.000 2.746 400 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 400 T C 1.482 175.774 174.700 -0.680 0.000 1.039 400 T CA 1.456 63.259 62.100 -0.495 0.000 1.142 400 T CB -0.295 68.139 68.868 -0.723 0.000 0.866 400 T HN 0.333 nan 8.240 nan 0.000 0.444 401 W N 0.320 121.502 121.300 -0.196 0.000 2.907 401 W HA 0.256 4.915 4.660 -0.001 0.000 0.271 401 W C 2.120 178.423 176.519 -0.360 0.000 1.253 401 W CA -1.070 56.147 57.345 -0.214 0.000 1.501 401 W CB -0.101 29.344 29.460 -0.025 0.000 1.047 401 W HN 0.323 nan 8.180 nan 0.000 0.610 402 W N 0.091 121.047 121.300 -0.573 0.000 2.350 402 W HA -0.128 4.531 4.660 -0.000 0.000 0.289 402 W C 1.003 177.281 176.519 -0.402 0.000 1.215 402 W CA 1.643 58.514 57.345 -0.791 0.000 1.236 402 W CB -1.888 26.535 29.460 -1.729 0.000 1.130 402 W HN -0.271 nan 8.180 nan 0.000 0.541 403 T N 1.860 115.624 114.554 -1.317 0.000 2.881 403 T HA -0.179 4.170 4.350 -0.001 0.000 0.270 403 T C 1.527 175.886 174.700 -0.570 0.000 1.068 403 T CA 1.929 63.330 62.100 -1.165 0.000 1.131 403 T CB -0.204 67.951 68.868 -1.189 0.000 0.871 403 T HN 0.108 nan 8.240 nan 0.000 0.479 404 E N 0.367 120.199 120.200 -0.612 0.000 2.265 404 E HA -0.089 4.261 4.350 -0.001 0.000 0.196 404 E C 0.959 177.088 176.600 -0.784 0.000 0.996 404 E CA 1.176 57.126 56.400 -0.750 0.000 0.832 404 E CB -0.091 28.957 29.700 -1.086 0.000 0.756 404 E HN 0.735 nan 8.360 nan 0.000 0.491 405 Y N -2.712 117.563 120.300 -0.042 0.000 2.425 405 Y HA 0.159 4.708 4.550 -0.001 0.000 0.261 405 Y C 0.902 176.806 175.900 0.008 0.000 1.084 405 Y CA -1.174 56.911 58.100 -0.025 0.000 1.248 405 Y CB -0.194 38.252 38.460 -0.024 0.000 1.270 405 Y HN -0.008 nan 8.280 nan 0.000 0.524 406 W N 4.307 125.578 121.300 -0.048 0.000 2.295 406 W HA -0.011 4.648 4.660 -0.001 0.000 0.335 406 W C 0.367 176.836 176.519 -0.082 0.000 1.351 406 W CA 1.200 58.537 57.345 -0.014 0.000 1.273 406 W CB 0.846 30.321 29.460 0.026 0.000 1.214 406 W HN 0.299 nan 8.180 nan 0.000 0.563 407 Q N 3.183 122.706 119.800 -0.462 0.000 2.210 407 Q HA 0.130 4.469 4.340 -0.001 0.000 0.252 407 Q C 0.616 176.330 176.000 -0.477 0.000 0.811 407 Q CA -0.061 55.528 55.803 -0.357 0.000 0.953 407 Q CB 1.129 29.670 28.738 -0.327 0.000 1.136 407 Q HN 0.454 nan 8.270 nan 0.000 0.491 408 A N 1.100 123.383 122.820 -0.896 0.000 2.327 408 A HA 0.249 4.568 4.320 -0.001 0.000 0.255 408 A C 1.145 178.444 177.584 -0.475 0.000 1.099 408 A CA 0.384 51.843 52.037 -0.963 0.000 0.801 408 A CB 0.299 18.137 19.000 -1.938 0.000 1.062 408 A HN 0.240 nan 8.150 nan 0.000 0.496 409 T N -2.415 111.809 114.554 -0.550 0.000 3.069 409 T HA 0.195 4.545 4.350 -0.001 0.000 0.252 409 T C 0.381 175.110 174.700 0.048 0.000 1.053 409 T CA -0.179 61.839 62.100 -0.138 0.000 0.964 409 T CB -0.284 68.540 68.868 -0.073 0.000 1.005 409 T HN 0.685 nan 8.240 nan 0.000 0.532 410 W N 0.814 122.338 121.300 0.374 0.000 2.594 410 W HA 0.782 5.442 4.660 -0.001 0.000 0.365 410 W C -1.059 175.766 176.519 0.510 0.000 1.196 410 W CA -1.783 55.784 57.345 0.369 0.000 1.258 410 W CB 0.649 30.314 29.460 0.343 0.000 1.405 410 W HN -0.116 nan 8.180 nan 0.000 0.640 411 I N 2.659 123.654 120.570 0.709 0.000 2.500 411 I HA 0.207 4.377 4.170 -0.001 0.000 0.286 411 I C -2.159 174.074 176.117 0.193 0.000 1.063 411 I CA -2.277 59.251 61.300 0.380 0.000 1.062 411 I CB 2.094 40.029 38.000 -0.108 0.000 1.223 411 I HN -0.054 nan 8.210 nan 0.000 0.435 412 P HA 0.194 nan 4.420 nan 0.000 0.274 412 P C -0.595 176.571 177.300 -0.223 0.000 1.246 412 P CA -0.280 62.894 63.100 0.122 0.000 0.795 412 P CB 0.797 32.727 31.700 0.383 0.000 1.006 413 E N 0.426 120.540 120.200 -0.143 0.000 2.373 413 E HA 0.228 4.577 4.350 -0.001 0.000 0.267 413 E C -0.716 175.819 176.600 -0.109 0.000 1.032 413 E CA 0.180 56.414 56.400 -0.276 0.000 0.889 413 E CB 0.274 29.901 29.700 -0.121 0.000 0.984 413 E HN 0.418 nan 8.360 nan 0.000 0.425 414 W N 1.371 122.581 121.300 -0.150 0.000 3.083 414 W HA 0.451 5.111 4.660 -0.001 0.000 0.333 414 W C -0.929 175.317 176.519 -0.454 0.000 1.217 414 W CA -0.996 56.156 57.345 -0.322 0.000 1.170 414 W CB 0.241 29.364 29.460 -0.562 0.000 1.437 414 W HN 0.499 nan 8.180 nan 0.000 0.557 415 E N 0.403 120.459 120.200 -0.239 0.000 2.431 415 E HA 0.793 5.142 4.350 -0.001 0.000 0.268 415 E C -1.755 174.406 176.600 -0.732 0.000 0.953 415 E CA -1.122 55.062 56.400 -0.360 0.000 0.810 415 E CB 2.388 32.048 29.700 -0.066 0.000 1.369 415 E HN 0.291 nan 8.360 nan 0.000 0.440 416 F N 0.045 120.018 119.950 0.039 0.000 2.507 416 F HA 0.550 5.077 4.527 -0.001 0.000 0.325 416 F C -0.564 175.253 175.800 0.028 0.000 1.116 416 F CA -0.782 57.211 58.000 -0.012 0.000 0.930 416 F CB 2.253 41.243 39.000 -0.017 0.000 1.146 416 F HN 0.198 nan 8.300 nan 0.000 0.447 417 V N 2.291 122.305 119.914 0.168 0.000 3.007 417 V HA 0.386 4.506 4.120 -0.001 0.000 0.311 417 V C -0.794 175.370 176.094 0.118 0.000 1.120 417 V CA -1.255 61.121 62.300 0.127 0.000 0.980 417 V CB 2.524 34.407 31.823 0.101 0.000 1.033 417 V HN 0.658 nan 8.190 nan 0.000 0.429 418 N N 1.484 120.244 118.700 0.101 0.000 2.414 418 N HA 0.251 4.990 4.740 -0.001 0.000 0.256 418 N C -0.291 175.261 175.510 0.071 0.000 1.029 418 N CA -0.306 52.792 53.050 0.081 0.000 0.948 418 N CB 1.538 40.066 38.487 0.067 0.000 1.102 418 N HN 0.639 nan 8.380 nan 0.000 0.496 419 T N 3.536 118.126 114.554 0.060 0.000 2.867 419 T HA 0.106 4.456 4.350 -0.001 0.000 0.297 419 T C -2.088 172.617 174.700 0.008 0.000 0.989 419 T CA -0.509 61.618 62.100 0.045 0.000 1.159 419 T CB 0.194 69.080 68.868 0.030 0.000 0.928 419 T HN 0.256 nan 8.240 nan 0.000 0.538 420 P HA 0.165 nan 4.420 nan 0.000 0.267 420 P C -1.932 175.282 177.300 -0.143 0.000 1.209 420 P CA -1.336 61.738 63.100 -0.043 0.000 0.763 420 P CB 0.252 31.948 31.700 -0.008 0.000 0.816 421 P HA -0.148 nan 4.420 nan 0.000 0.219 421 P C 1.245 178.313 177.300 -0.387 0.000 1.146 421 P CA 0.904 63.878 63.100 -0.210 0.000 0.808 421 P CB -0.008 31.599 31.700 -0.154 0.000 0.779 422 L N -0.969 119.939 121.223 -0.527 0.000 1.988 422 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 422 L C 2.481 178.494 176.870 -1.428 0.000 1.071 422 L CA 1.665 55.840 54.840 -1.109 0.000 0.744 422 L CB -1.629 39.727 42.059 -1.173 0.000 0.893 422 L HN -0.162 nan 8.230 nan 0.000 0.433 423 V N 0.066 119.431 119.914 -0.915 0.000 2.317 423 V HA -0.396 3.724 4.120 -0.001 0.000 0.251 423 V C 2.615 178.466 176.094 -0.405 0.000 1.065 423 V CA 2.176 64.084 62.300 -0.654 0.000 1.049 423 V CB -0.762 30.914 31.823 -0.244 0.000 0.651 423 V HN 0.542 nan 8.190 nan 0.000 0.450 424 K N -0.276 119.944 120.400 -0.300 0.000 2.074 424 K HA -0.250 4.070 4.320 -0.001 0.000 0.209 424 K C 2.139 178.611 176.600 -0.212 0.000 1.048 424 K CA 2.009 58.194 56.287 -0.171 0.000 0.926 424 K CB -0.272 32.132 32.500 -0.161 0.000 0.713 424 K HN 0.374 nan 8.250 nan 0.000 0.444 425 L N 0.284 121.271 121.223 -0.393 0.000 2.093 425 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 425 L C 1.767 178.509 176.870 -0.213 0.000 1.085 425 L CA 1.431 56.072 54.840 -0.331 0.000 0.755 425 L CB -0.384 41.400 42.059 -0.458 0.000 0.904 425 L HN 0.342 nan 8.230 nan 0.000 0.435 426 W N -1.523 119.539 121.300 -0.396 0.000 2.678 426 W HA -0.027 4.633 4.660 -0.001 0.000 0.256 426 W C 1.290 177.478 176.519 -0.550 0.000 1.280 426 W CA 0.248 57.253 57.345 -0.568 0.000 1.345 426 W CB -0.725 28.094 29.460 -1.069 0.000 1.118 426 W HN 0.218 nan 8.180 nan 0.000 0.629 427 Y N 0.997 121.286 120.300 -0.019 0.000 2.607 427 Y HA 0.110 4.660 4.550 -0.001 0.000 0.266 427 Y C 1.502 177.399 175.900 -0.005 0.000 1.178 427 Y CA -0.619 57.485 58.100 0.007 0.000 1.226 427 Y CB -0.832 37.628 38.460 0.000 0.000 1.144 427 Y HN 0.012 nan 8.280 nan 0.000 0.528 428 Q N 0.303 120.152 119.800 0.081 0.000 2.454 428 Q HA 0.308 4.648 4.340 -0.001 0.000 0.247 428 Q C -0.925 175.107 176.000 0.053 0.000 1.028 428 Q CA -0.040 55.786 55.803 0.039 0.000 0.910 428 Q CB 1.065 29.799 28.738 -0.006 0.000 1.276 428 Q HN 0.215 nan 8.270 nan 0.000 0.489 429 L N 0.000 121.242 121.223 0.032 0.000 2.949 429 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 429 L CA 0.000 54.860 54.840 0.033 0.000 0.813 429 L CB 0.000 42.078 42.059 0.031 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502