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 1rt3_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKNSTRWRKL VDFRELNKRT QDFXXXXXXI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL XXXXXXXXXX XXXXXXGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.145 176.117 0.047 0.000 1.063 5 I CA 0.000 61.330 61.300 0.050 0.000 1.566 5 I CB 0.000 38.033 38.000 0.055 0.000 1.214 6 E N 3.278 123.507 120.200 0.048 0.000 2.145 6 E HA 0.504 4.857 4.350 0.005 0.000 0.262 6 E C -0.635 175.996 176.600 0.053 0.000 0.883 6 E CA -0.575 55.852 56.400 0.045 0.000 0.748 6 E CB 1.489 31.210 29.700 0.035 0.000 1.140 6 E HN 0.508 nan 8.360 nan 0.000 0.417 7 T N 0.606 115.195 114.554 0.057 0.000 2.782 7 T HA 0.141 4.494 4.350 0.005 0.000 0.298 7 T C 0.348 175.086 174.700 0.064 0.000 0.944 7 T CA -0.809 61.332 62.100 0.067 0.000 1.001 7 T CB 0.805 69.717 68.868 0.073 0.000 0.932 7 T HN 0.421 nan 8.240 nan 0.000 0.524 8 V N 6.963 126.911 119.914 0.057 0.000 2.540 8 V HA 0.262 4.385 4.120 0.005 0.000 0.297 8 V C -1.921 174.218 176.094 0.074 0.000 1.024 8 V CA -1.811 60.519 62.300 0.050 0.000 1.105 8 V CB 0.105 31.941 31.823 0.021 0.000 0.938 8 V HN 0.814 nan 8.190 nan 0.000 0.482 9 P HA 0.210 nan 4.420 nan 0.000 0.271 9 P C -1.043 176.344 177.300 0.146 0.000 1.216 9 P CA 0.106 63.276 63.100 0.116 0.000 0.771 9 P CB 1.132 32.895 31.700 0.104 0.000 0.864 10 V N 4.181 124.206 119.914 0.184 0.000 2.760 10 V HA 0.435 4.558 4.120 0.005 0.000 0.309 10 V C 0.212 176.516 176.094 0.351 0.000 1.077 10 V CA -0.627 61.801 62.300 0.214 0.000 0.910 10 V CB 2.349 34.233 31.823 0.101 0.000 1.008 10 V HN 0.516 nan 8.190 nan 0.000 0.424 11 K N 3.147 123.745 120.400 0.330 0.000 2.378 11 K HA 0.754 5.076 4.320 0.005 0.000 0.244 11 K C -1.208 175.596 176.600 0.340 0.000 1.039 11 K CA -0.955 55.558 56.287 0.376 0.000 0.863 11 K CB 2.500 35.123 32.500 0.204 0.000 1.326 11 K HN 0.358 nan 8.250 nan 0.000 0.460 12 L N 1.211 122.562 121.223 0.213 0.000 2.469 12 L HA 0.339 4.682 4.340 0.005 0.000 0.253 12 L C 0.267 177.147 176.870 0.017 0.000 1.143 12 L CA -0.737 54.148 54.840 0.074 0.000 0.804 12 L CB 0.368 42.344 42.059 -0.139 0.000 1.214 12 L HN 0.353 nan 8.230 nan 0.000 0.476 13 K N 0.928 121.316 120.400 -0.020 0.000 2.326 13 K HA 0.175 4.497 4.320 0.005 0.000 0.275 13 K C -2.296 174.289 176.600 -0.024 0.000 1.018 13 K CA -1.506 54.761 56.287 -0.035 0.000 0.962 13 K CB 0.009 32.482 32.500 -0.044 0.000 0.953 13 K HN 0.229 nan 8.250 nan 0.000 0.475 14 P HA -0.212 nan 4.420 nan 0.000 0.255 14 P C 0.679 177.975 177.300 -0.007 0.000 1.151 14 P CA 1.528 64.624 63.100 -0.007 0.000 0.767 14 P CB 0.150 31.845 31.700 -0.009 0.000 0.736 15 G N 2.770 111.570 108.800 -0.001 0.000 2.363 15 G HA2 -0.295 3.668 3.960 0.005 0.000 0.238 15 G HA3 -0.295 3.668 3.960 0.005 0.000 0.238 15 G C 0.389 175.285 174.900 -0.006 0.000 1.062 15 G CA -0.066 45.035 45.100 0.002 0.000 0.629 15 G HN 0.464 nan 8.290 nan 0.000 0.514 16 M N 1.137 120.723 119.600 -0.023 0.000 2.250 16 M HA 0.419 4.902 4.480 0.005 0.000 0.325 16 M C 0.213 176.465 176.300 -0.081 0.000 1.084 16 M CA 0.582 55.856 55.300 -0.043 0.000 1.161 16 M CB 0.505 33.072 32.600 -0.055 0.000 1.481 16 M HN 0.385 nan 8.290 nan 0.000 0.449 17 D N 0.309 120.658 120.400 -0.084 0.000 2.450 17 D HA 0.571 5.214 4.640 0.005 0.000 0.238 17 D C -0.112 176.028 176.300 -0.266 0.000 1.020 17 D CA -0.214 53.714 54.000 -0.120 0.000 1.010 17 D CB 1.436 42.279 40.800 0.071 0.000 1.342 17 D HN 0.676 nan 8.370 nan 0.000 0.530 18 G N 0.731 109.211 108.800 -0.533 0.000 2.647 18 G HA2 0.272 4.235 3.960 0.005 0.000 0.234 18 G HA3 0.272 4.235 3.960 0.005 0.000 0.234 18 G C -2.139 172.730 174.900 -0.051 0.000 1.252 18 G CA -0.714 43.960 45.100 -0.711 0.000 0.846 18 G HN 0.462 nan 8.290 nan 0.000 0.589 19 P HA 0.282 nan 4.420 nan 0.000 0.274 19 P C -0.881 176.582 177.300 0.270 0.000 1.231 19 P CA -0.283 62.909 63.100 0.152 0.000 0.790 19 P CB 1.296 33.083 31.700 0.144 0.000 0.951 20 K N 1.343 121.862 120.400 0.198 0.000 3.146 20 K HA 0.301 4.624 4.320 0.005 0.000 0.168 20 K C -0.732 175.945 176.600 0.127 0.000 1.075 20 K CA -0.407 55.979 56.287 0.165 0.000 0.843 20 K CB 0.873 33.447 32.500 0.124 0.000 1.002 20 K HN 0.183 nan 8.250 nan 0.000 0.597 21 V N 1.577 121.575 119.914 0.140 0.000 2.607 21 V HA 0.200 4.323 4.120 0.005 0.000 0.289 21 V C 0.322 176.492 176.094 0.127 0.000 1.053 21 V CA -0.703 61.678 62.300 0.135 0.000 0.996 21 V CB 1.092 33.004 31.823 0.149 0.000 0.995 21 V HN 0.371 nan 8.190 nan 0.000 0.476 22 K N 2.758 123.239 120.400 0.135 0.000 2.298 22 K HA 0.309 4.631 4.320 0.005 0.000 0.280 22 K C -0.140 176.554 176.600 0.156 0.000 1.032 22 K CA -0.392 55.970 56.287 0.124 0.000 0.958 22 K CB 0.600 33.176 32.500 0.127 0.000 0.978 22 K HN 0.609 nan 8.250 nan 0.000 0.472 23 Q N 3.463 123.322 119.800 0.099 0.000 2.307 23 Q HA 0.002 4.345 4.340 0.005 0.000 0.259 23 Q C -1.194 174.883 176.000 0.129 0.000 0.998 23 Q CA -0.250 55.599 55.803 0.078 0.000 0.923 23 Q CB 0.499 29.236 28.738 -0.003 0.000 1.196 23 Q HN 0.558 nan 8.270 nan 0.000 0.416 24 W N 6.991 128.325 121.300 0.057 0.000 2.210 24 W HA 0.217 4.879 4.660 0.003 0.000 0.330 24 W C -2.247 174.298 176.519 0.044 0.000 1.334 24 W CA -1.856 55.561 57.345 0.119 0.000 1.227 24 W CB 0.605 30.252 29.460 0.312 0.000 1.178 24 W HN 0.590 nan 8.180 nan 0.000 0.560 25 P HA 0.006 nan 4.420 nan 0.000 0.266 25 P C -0.824 176.423 177.300 -0.089 0.000 1.193 25 P CA 0.701 63.622 63.100 -0.298 0.000 0.770 25 P CB 0.499 31.914 31.700 -0.475 0.000 0.836 26 L N 1.069 122.247 121.223 -0.075 0.000 2.388 26 L HA 0.387 4.730 4.340 0.005 0.000 0.264 26 L C 0.305 177.128 176.870 -0.078 0.000 0.998 26 L CA -0.783 54.036 54.840 -0.035 0.000 0.817 26 L CB 2.139 44.174 42.059 -0.040 0.000 1.338 26 L HN 0.222 nan 8.230 nan 0.000 0.414 27 T N 0.105 114.610 114.554 -0.082 0.000 2.926 27 T HA -0.037 4.315 4.350 0.005 0.000 0.307 27 T C 1.106 175.741 174.700 -0.108 0.000 1.059 27 T CA -0.050 61.993 62.100 -0.094 0.000 1.122 27 T CB 1.183 69.996 68.868 -0.091 0.000 0.972 27 T HN 0.743 nan 8.240 nan 0.000 0.545 28 E N 1.656 121.800 120.200 -0.094 0.000 2.049 28 E HA -0.274 4.078 4.350 0.005 0.000 0.198 28 E C 1.999 178.516 176.600 -0.139 0.000 1.007 28 E CA 1.801 58.142 56.400 -0.099 0.000 0.809 28 E CB -0.034 29.624 29.700 -0.071 0.000 0.749 28 E HN 0.830 nan 8.360 nan 0.000 0.450 29 E N 0.225 120.342 120.200 -0.138 0.000 2.097 29 E HA -0.256 4.097 4.350 0.005 0.000 0.196 29 E C 1.992 178.322 176.600 -0.451 0.000 1.000 29 E CA 1.509 57.785 56.400 -0.208 0.000 0.804 29 E CB 0.083 29.729 29.700 -0.091 0.000 0.740 29 E HN 0.173 nan 8.360 nan 0.000 0.454 30 K N 0.261 120.420 120.400 -0.400 0.000 2.026 30 K HA -0.135 4.188 4.320 0.005 0.000 0.208 30 K C 2.354 178.733 176.600 -0.369 0.000 1.048 30 K CA 1.226 57.225 56.287 -0.480 0.000 0.929 30 K CB -0.371 31.990 32.500 -0.232 0.000 0.713 30 K HN 0.303 nan 8.250 nan 0.000 0.439 31 I N 1.697 122.126 120.570 -0.234 0.000 2.099 31 I HA -0.324 3.849 4.170 0.005 0.000 0.239 31 I C 2.379 178.390 176.117 -0.177 0.000 1.066 31 I CA 1.535 62.736 61.300 -0.165 0.000 1.324 31 I CB -0.332 37.596 38.000 -0.118 0.000 1.037 31 I HN 0.177 nan 8.210 nan 0.000 0.401 32 K N 0.757 121.041 120.400 -0.194 0.000 2.113 32 K HA -0.231 4.092 4.320 0.005 0.000 0.208 32 K C 2.198 178.671 176.600 -0.211 0.000 1.047 32 K CA 1.661 57.847 56.287 -0.168 0.000 0.928 32 K CB -0.324 32.087 32.500 -0.149 0.000 0.716 32 K HN 0.390 nan 8.250 nan 0.000 0.446 33 A N 1.378 123.968 122.820 -0.382 0.000 1.855 33 A HA -0.124 4.199 4.320 0.005 0.000 0.215 33 A C 2.119 179.577 177.584 -0.210 0.000 1.191 33 A CA 1.213 52.988 52.037 -0.436 0.000 0.613 33 A CB -0.644 17.759 19.000 -0.994 0.000 0.829 33 A HN 0.167 nan 8.150 nan 0.000 0.442 34 L N -0.295 120.818 121.223 -0.183 0.000 2.191 34 L HA -0.163 4.180 4.340 0.005 0.000 0.212 34 L C 2.459 179.318 176.870 -0.018 0.000 1.103 34 L CA 0.812 55.610 54.840 -0.070 0.000 0.769 34 L CB -0.553 41.477 42.059 -0.049 0.000 0.908 34 L HN 0.257 nan 8.230 nan 0.000 0.438 35 V N -0.159 119.734 119.914 -0.036 0.000 2.244 35 V HA -0.285 3.837 4.120 0.005 0.000 0.244 35 V C 2.483 178.575 176.094 -0.003 0.000 1.042 35 V CA 2.029 64.332 62.300 0.005 0.000 1.006 35 V CB -0.524 31.288 31.823 -0.019 0.000 0.641 35 V HN 0.518 nan 8.190 nan 0.000 0.446 36 E N 0.348 120.531 120.200 -0.029 0.000 2.033 36 E HA -0.264 4.088 4.350 0.005 0.000 0.199 36 E C 2.222 178.815 176.600 -0.012 0.000 1.011 36 E CA 2.368 58.758 56.400 -0.017 0.000 0.815 36 E CB -0.252 29.437 29.700 -0.018 0.000 0.755 36 E HN 0.578 nan 8.360 nan 0.000 0.451 37 I N 0.755 121.318 120.570 -0.012 0.000 2.091 37 I HA -0.382 3.790 4.170 0.005 0.000 0.239 37 I C 2.826 178.913 176.117 -0.050 0.000 1.061 37 I CA 1.333 62.632 61.300 -0.003 0.000 1.317 37 I CB -0.522 37.489 38.000 0.019 0.000 1.031 37 I HN 0.373 nan 8.210 nan 0.000 0.401 38 C N 0.328 119.581 119.300 -0.078 0.000 2.422 38 C HA -0.146 4.317 4.460 0.005 0.000 0.279 38 C C 3.025 177.869 174.990 -0.244 0.000 1.305 38 C CA 1.409 60.294 59.018 -0.222 0.000 1.757 38 C CB -1.192 26.404 27.740 -0.239 0.000 1.962 38 C HN 0.550 nan 8.230 nan 0.000 0.499 39 T N 1.438 115.940 114.554 -0.088 0.000 2.674 39 T HA -0.205 4.148 4.350 0.005 0.000 0.265 39 T C 1.728 176.392 174.700 -0.060 0.000 1.039 39 T CA 1.979 64.056 62.100 -0.037 0.000 1.150 39 T CB -0.448 68.423 68.868 0.005 0.000 0.864 39 T HN 0.825 nan 8.240 nan 0.000 0.427 40 E N 1.074 121.245 120.200 -0.049 0.000 2.160 40 E HA -0.147 4.206 4.350 0.005 0.000 0.195 40 E C 2.139 178.694 176.600 -0.074 0.000 0.991 40 E CA 1.137 57.513 56.400 -0.040 0.000 0.810 40 E CB -0.476 29.217 29.700 -0.012 0.000 0.742 40 E HN 0.466 nan 8.360 nan 0.000 0.466 41 M N 0.705 120.227 119.600 -0.129 0.000 2.229 41 M HA -0.108 4.375 4.480 0.005 0.000 0.264 41 M C 2.420 178.592 176.300 -0.214 0.000 1.063 41 M CA 1.535 56.712 55.300 -0.205 0.000 1.114 41 M CB -0.118 32.306 32.600 -0.294 0.000 1.387 41 M HN 0.202 nan 8.290 nan 0.000 0.420 42 E N 0.952 121.031 120.200 -0.202 0.000 2.047 42 E HA -0.182 4.171 4.350 0.005 0.000 0.191 42 E C 1.805 178.364 176.600 -0.068 0.000 0.987 42 E CA 1.161 57.482 56.400 -0.132 0.000 0.799 42 E CB 0.178 29.850 29.700 -0.047 0.000 0.752 42 E HN 0.400 nan 8.360 nan 0.000 0.449 43 K N 0.519 120.888 120.400 -0.052 0.000 2.044 43 K HA -0.181 4.141 4.320 0.005 0.000 0.210 43 K C 1.729 178.309 176.600 -0.032 0.000 1.049 43 K CA 1.690 57.960 56.287 -0.029 0.000 0.927 43 K CB -0.143 32.345 32.500 -0.021 0.000 0.713 43 K HN 0.206 nan 8.250 nan 0.000 0.443 44 E N -0.076 120.096 120.200 -0.048 0.000 2.438 44 E HA -0.006 4.347 4.350 0.005 0.000 0.192 44 E C 0.768 177.338 176.600 -0.049 0.000 1.110 44 E CA 0.190 56.566 56.400 -0.040 0.000 0.893 44 E CB -0.035 29.640 29.700 -0.042 0.000 0.990 44 E HN 0.516 nan 8.360 nan 0.000 0.490 45 G N 1.763 110.532 108.800 -0.053 0.000 2.186 45 G HA2 -0.418 3.545 3.960 0.005 0.000 0.266 45 G HA3 -0.418 3.545 3.960 0.005 0.000 0.266 45 G C 0.960 175.820 174.900 -0.068 0.000 0.982 45 G CA 1.155 46.229 45.100 -0.043 0.000 0.670 45 G HN 0.339 nan 8.290 nan 0.000 0.533 46 K N -0.303 120.013 120.400 -0.140 0.000 2.057 46 K HA 0.193 4.515 4.320 0.005 0.000 0.206 46 K C 1.539 178.013 176.600 -0.209 0.000 1.050 46 K CA 1.486 57.641 56.287 -0.221 0.000 0.935 46 K CB -0.003 32.214 32.500 -0.471 0.000 0.715 46 K HN 0.803 nan 8.250 nan 0.000 0.439 47 I N -3.073 117.345 120.570 -0.253 0.000 3.042 47 I HA 0.421 4.593 4.170 0.005 0.000 0.310 47 I C -0.958 175.097 176.117 -0.103 0.000 1.117 47 I CA -0.988 60.164 61.300 -0.247 0.000 1.003 47 I CB 2.550 40.271 38.000 -0.465 0.000 1.228 47 I HN -0.283 nan 8.210 nan 0.000 0.443 48 S N 1.712 117.422 115.700 0.016 0.000 2.570 48 S HA 0.472 4.945 4.470 0.005 0.000 0.286 48 S C -0.814 173.896 174.600 0.182 0.000 1.099 48 S CA -1.009 57.247 58.200 0.094 0.000 0.913 48 S CB 1.993 65.209 63.200 0.025 0.000 1.085 48 S HN 0.500 nan 8.310 nan 0.000 0.480 49 K N 1.919 122.364 120.400 0.075 0.000 2.295 49 K HA 0.401 4.724 4.320 0.005 0.000 0.270 49 K C -0.080 176.425 176.600 -0.158 0.000 1.011 49 K CA -0.067 56.093 56.287 -0.212 0.000 0.953 49 K CB 0.297 32.634 32.500 -0.271 0.000 0.956 49 K HN 0.597 nan 8.250 nan 0.000 0.477 50 I N -1.993 118.449 120.570 -0.214 0.000 2.797 50 I HA 0.546 4.719 4.170 0.005 0.000 0.307 50 I C 0.368 176.401 176.117 -0.140 0.000 1.033 50 I CA -1.125 60.090 61.300 -0.141 0.000 1.071 50 I CB 1.758 39.688 38.000 -0.118 0.000 1.255 50 I HN 0.513 nan 8.210 nan 0.000 0.445 51 G N 1.643 110.382 108.800 -0.102 0.000 2.522 51 G HA2 0.485 4.448 3.960 0.005 0.000 0.304 51 G HA3 0.485 4.448 3.960 0.005 0.000 0.304 51 G C -1.664 173.180 174.900 -0.093 0.000 1.210 51 G CA -1.339 43.705 45.100 -0.095 0.000 0.960 51 G HN 0.628 nan 8.290 nan 0.000 0.497 52 P HA -0.068 nan 4.420 nan 0.000 0.234 52 P C 1.089 178.337 177.300 -0.086 0.000 1.167 52 P CA 0.781 63.829 63.100 -0.086 0.000 0.763 52 P CB 0.301 31.955 31.700 -0.076 0.000 0.835 53 E N -0.288 119.865 120.200 -0.079 0.000 2.511 53 E HA -0.083 4.269 4.350 0.005 0.000 0.196 53 E C 0.234 176.775 176.600 -0.097 0.000 1.066 53 E CA 0.239 56.592 56.400 -0.079 0.000 0.871 53 E CB -0.758 28.906 29.700 -0.059 0.000 0.863 53 E HN 0.105 nan 8.360 nan 0.000 0.520 54 N N 2.411 121.053 118.700 -0.097 0.000 2.589 54 N HA 0.117 4.860 4.740 0.005 0.000 0.232 54 N C -1.865 173.545 175.510 -0.167 0.000 1.015 54 N CA -2.029 50.965 53.050 -0.093 0.000 0.931 54 N CB 1.439 39.910 38.487 -0.025 0.000 1.150 54 N HN -0.067 nan 8.380 nan 0.000 0.512 55 P HA 0.058 nan 4.420 nan 0.000 0.255 55 P C -0.416 176.688 177.300 -0.326 0.000 1.248 55 P CA 0.116 63.009 63.100 -0.346 0.000 0.807 55 P CB 0.072 31.531 31.700 -0.401 0.000 1.150 56 Y N 0.841 121.161 120.300 0.033 0.000 2.300 56 Y HA 0.429 4.981 4.550 0.004 0.000 0.328 56 Y C 1.229 177.170 175.900 0.069 0.000 1.270 56 Y CA -0.215 57.927 58.100 0.071 0.000 1.352 56 Y CB 0.413 38.945 38.460 0.120 0.000 1.286 56 Y HN -0.073 nan 8.280 nan 0.000 0.536 57 N N -0.644 118.220 118.700 0.273 0.000 2.636 57 N HA 0.328 5.071 4.740 0.005 0.000 0.261 57 N C -2.013 173.619 175.510 0.204 0.000 1.195 57 N CA -0.336 52.832 53.050 0.198 0.000 0.902 57 N CB 1.974 40.533 38.487 0.119 0.000 1.627 57 N HN 0.647 nan 8.380 nan 0.000 0.491 58 T N 2.406 117.079 114.554 0.199 0.000 2.952 58 T HA 0.469 4.821 4.350 0.005 0.000 0.305 58 T C -2.851 171.899 174.700 0.083 0.000 1.064 58 T CA -0.789 61.399 62.100 0.146 0.000 1.008 58 T CB 2.276 71.223 68.868 0.133 0.000 1.078 58 T HN 0.300 nan 8.240 nan 0.000 0.459 59 P HA 0.332 nan 4.420 nan 0.000 0.271 59 P C -0.865 176.298 177.300 -0.229 0.000 1.218 59 P CA -0.479 62.572 63.100 -0.081 0.000 0.780 59 P CB 0.533 32.267 31.700 0.057 0.000 0.901 60 V N -0.068 119.577 119.914 -0.449 0.000 2.914 60 V HA 0.734 4.856 4.120 0.005 0.000 0.314 60 V C -0.807 174.870 176.094 -0.694 0.000 1.084 60 V CA -0.772 61.298 62.300 -0.383 0.000 0.963 60 V CB 1.659 33.355 31.823 -0.211 0.000 1.025 60 V HN 0.293 nan 8.190 nan 0.000 0.432 61 F N 0.433 120.382 119.950 -0.002 0.000 2.664 61 F HA 0.907 5.437 4.527 0.004 0.000 0.317 61 F C 0.186 175.969 175.800 -0.028 0.000 1.108 61 F CA -0.564 57.424 58.000 -0.019 0.000 0.957 61 F CB 2.255 41.227 39.000 -0.047 0.000 1.365 61 F HN 0.849 nan 8.300 nan 0.000 0.475 62 A N 2.240 125.160 122.820 0.167 0.000 2.332 62 A HA 0.822 5.144 4.320 0.005 0.000 0.300 62 A C -0.679 177.053 177.584 0.246 0.000 1.153 62 A CA -0.525 51.598 52.037 0.142 0.000 0.764 62 A CB 0.333 19.301 19.000 -0.053 0.000 1.174 62 A HN 0.726 nan 8.150 nan 0.000 0.467 63 I N -1.296 119.431 120.570 0.261 0.000 3.474 63 I HA 0.873 5.045 4.170 0.005 0.000 0.294 63 I C -0.309 175.918 176.117 0.184 0.000 1.185 63 I CA -1.279 60.129 61.300 0.180 0.000 1.003 63 I CB 1.509 39.560 38.000 0.086 0.000 1.327 63 I HN 0.383 nan 8.210 nan 0.000 0.541 64 K N 1.511 121.879 120.400 -0.053 0.000 2.270 64 K HA 0.436 4.759 4.320 0.005 0.000 0.255 64 K C -0.998 175.493 176.600 -0.182 0.000 0.936 64 K CA -0.552 55.577 56.287 -0.264 0.000 0.809 64 K CB 1.575 33.819 32.500 -0.427 0.000 1.131 64 K HN 0.536 nan 8.250 nan 0.000 0.427 65 K N 1.936 122.226 120.400 -0.185 0.000 2.276 65 K HA 0.052 4.375 4.320 0.005 0.000 0.259 65 K C -0.343 176.167 176.600 -0.151 0.000 1.001 65 K CA -0.352 55.853 56.287 -0.136 0.000 0.927 65 K CB 0.424 32.859 32.500 -0.107 0.000 0.969 65 K HN 0.321 nan 8.250 nan 0.000 0.490 66 K N 2.561 122.880 120.400 -0.135 0.000 2.363 66 K HA -0.037 4.285 4.320 0.005 0.000 0.289 66 K C -0.884 175.653 176.600 -0.106 0.000 1.063 66 K CA 0.352 56.559 56.287 -0.133 0.000 0.967 66 K CB -0.579 31.833 32.500 -0.146 0.000 0.987 66 K HN 0.573 nan 8.250 nan 0.000 0.473 67 N N 1.927 120.565 118.700 -0.103 0.000 2.671 67 N HA -0.222 4.521 4.740 0.005 0.000 0.261 67 N C -1.801 173.660 175.510 -0.082 0.000 1.053 67 N CA 1.363 54.363 53.050 -0.083 0.000 0.732 67 N CB -0.882 37.569 38.487 -0.060 0.000 0.887 67 N HN 0.531 nan 8.380 nan 0.000 0.546 68 S N -1.285 114.351 115.700 -0.107 0.000 2.583 68 S HA 0.328 4.801 4.470 0.005 0.000 0.294 68 S C 0.361 174.871 174.600 -0.149 0.000 1.121 68 S CA -0.199 57.940 58.200 -0.101 0.000 0.910 68 S CB 0.525 63.674 63.200 -0.084 0.000 1.102 68 S HN 0.380 nan 8.310 nan 0.000 0.451 69 T N 2.318 116.794 114.554 -0.129 0.000 3.722 69 T HA 0.272 4.625 4.350 0.005 0.000 0.247 69 T C 0.321 174.908 174.700 -0.188 0.000 1.004 69 T CA -0.064 61.935 62.100 -0.169 0.000 0.947 69 T CB -0.587 68.226 68.868 -0.091 0.000 1.114 69 T HN 0.332 nan 8.240 nan 0.000 0.633 70 R N 0.179 120.554 120.500 -0.208 0.000 2.740 70 R HA 0.478 4.820 4.340 0.005 0.000 0.282 70 R C -1.126 175.061 176.300 -0.188 0.000 0.969 70 R CA -0.956 55.071 56.100 -0.121 0.000 0.918 70 R CB 1.102 31.390 30.300 -0.020 0.000 1.175 70 R HN 0.402 nan 8.270 nan 0.000 0.464 71 W N 1.376 122.671 121.300 -0.008 0.000 2.448 71 W HA 0.520 5.182 4.660 0.004 0.000 0.339 71 W C 0.783 177.304 176.519 0.003 0.000 1.124 71 W CA -0.515 56.825 57.345 -0.008 0.000 1.262 71 W CB 0.934 30.390 29.460 -0.006 0.000 1.251 71 W HN 0.080 nan 8.180 nan 0.000 0.597 72 R N 2.790 123.438 120.500 0.247 0.000 2.476 72 R HA 0.260 4.602 4.340 0.005 0.000 0.305 72 R C -0.441 175.958 176.300 0.165 0.000 0.965 72 R CA -1.017 55.179 56.100 0.160 0.000 0.867 72 R CB 1.257 31.611 30.300 0.090 0.000 1.176 72 R HN 0.556 nan 8.270 nan 0.000 0.447 73 K N 3.235 123.721 120.400 0.143 0.000 2.436 73 K HA 0.024 4.346 4.320 0.005 0.000 0.275 73 K C -1.001 175.676 176.600 0.129 0.000 0.999 73 K CA -0.010 56.343 56.287 0.111 0.000 0.980 73 K CB 0.471 33.014 32.500 0.071 0.000 0.919 73 K HN 0.319 nan 8.250 nan 0.000 0.484 74 L N 5.793 127.096 121.223 0.134 0.000 2.427 74 L HA 0.315 4.657 4.340 0.005 0.000 0.264 74 L C -1.625 175.340 176.870 0.158 0.000 0.989 74 L CA -0.550 54.399 54.840 0.182 0.000 0.865 74 L CB 1.599 43.803 42.059 0.242 0.000 1.209 74 L HN 0.393 nan 8.230 nan 0.000 0.430 75 V N 3.028 122.951 119.914 0.014 0.000 2.432 75 V HA 0.282 4.405 4.120 0.005 0.000 0.275 75 V C 0.171 176.160 176.094 -0.175 0.000 1.043 75 V CA -0.563 61.583 62.300 -0.256 0.000 0.925 75 V CB 1.321 32.712 31.823 -0.720 0.000 0.985 75 V HN 0.651 nan 8.190 nan 0.000 0.466 76 D N 3.713 124.092 120.400 -0.036 0.000 2.608 76 D HA 0.174 4.817 4.640 0.005 0.000 0.224 76 D C 0.556 176.879 176.300 0.037 0.000 1.123 76 D CA -0.298 53.769 54.000 0.111 0.000 1.030 76 D CB -0.188 40.804 40.800 0.319 0.000 1.093 76 D HN 0.420 nan 8.370 nan 0.000 0.497 77 F N 1.099 121.161 119.950 0.188 0.000 2.772 77 F HA 0.120 4.650 4.527 0.005 0.000 0.302 77 F C 2.097 177.996 175.800 0.165 0.000 1.225 77 F CA 0.059 58.170 58.000 0.185 0.000 1.429 77 F CB -0.185 38.947 39.000 0.219 0.000 1.104 77 F HN 0.182 nan 8.300 nan 0.000 0.550 78 R N 0.252 120.900 120.500 0.246 0.000 2.115 78 R HA -0.261 4.081 4.340 0.005 0.000 0.239 78 R C 2.118 178.501 176.300 0.139 0.000 1.133 78 R CA 2.087 58.272 56.100 0.142 0.000 0.935 78 R CB -0.485 29.825 30.300 0.015 0.000 0.853 78 R HN 0.175 nan 8.270 nan 0.000 0.433 79 E N 0.819 121.099 120.200 0.134 0.000 2.077 79 E HA -0.185 4.168 4.350 0.005 0.000 0.193 79 E C 1.832 178.520 176.600 0.145 0.000 0.989 79 E CA 0.974 57.443 56.400 0.116 0.000 0.800 79 E CB -0.230 29.537 29.700 0.111 0.000 0.746 79 E HN 0.166 nan 8.360 nan 0.000 0.452 80 L N 0.807 122.167 121.223 0.228 0.000 2.017 80 L HA -0.198 4.145 4.340 0.005 0.000 0.208 80 L C 1.706 178.750 176.870 0.290 0.000 1.073 80 L CA 1.887 56.881 54.840 0.256 0.000 0.745 80 L CB -0.681 41.608 42.059 0.384 0.000 0.894 80 L HN 0.134 nan 8.230 nan 0.000 0.432 81 N N 0.229 119.119 118.700 0.316 0.000 2.104 81 N HA -0.216 4.527 4.740 0.005 0.000 0.190 81 N C 1.697 177.280 175.510 0.123 0.000 1.024 81 N CA 1.591 54.781 53.050 0.234 0.000 0.853 81 N CB -0.296 38.297 38.487 0.178 0.000 1.008 81 N HN 0.460 nan 8.380 nan 0.000 0.424 82 K N 0.436 120.894 120.400 0.097 0.000 2.442 82 K HA 0.046 4.369 4.320 0.005 0.000 0.198 82 K C 1.413 178.031 176.600 0.031 0.000 1.042 82 K CA 0.614 56.927 56.287 0.043 0.000 0.958 82 K CB 0.154 32.673 32.500 0.032 0.000 0.766 82 K HN 0.211 nan 8.250 nan 0.000 0.474 83 R N -0.059 120.475 120.500 0.057 0.000 2.365 83 R HA 0.097 4.440 4.340 0.005 0.000 0.223 83 R C 0.123 176.451 176.300 0.047 0.000 0.899 83 R CA 0.089 56.201 56.100 0.020 0.000 1.059 83 R CB 0.739 31.026 30.300 -0.022 0.000 1.086 83 R HN -0.040 nan 8.270 nan 0.000 0.522 84 T N 2.679 117.309 114.554 0.126 0.000 2.897 84 T HA 0.059 4.411 4.350 0.005 0.000 0.294 84 T C 0.240 174.903 174.700 -0.062 0.000 1.004 84 T CA -0.425 61.786 62.100 0.185 0.000 1.106 84 T CB 1.303 70.398 68.868 0.378 0.000 0.949 84 T HN 0.221 nan 8.240 nan 0.000 0.520 85 Q N 2.567 122.284 119.800 -0.138 0.000 2.540 85 Q HA 0.099 4.442 4.340 0.005 0.000 0.256 85 Q C -0.668 174.873 176.000 -0.765 0.000 1.084 85 Q CA -0.200 55.393 55.803 -0.350 0.000 0.956 85 Q CB 0.408 28.965 28.738 -0.301 0.000 1.303 85 Q HN 0.498 nan 8.270 nan 0.000 0.509 86 D N 0.492 120.523 120.400 -0.615 0.000 2.312 86 D HA 0.373 5.015 4.640 0.005 0.000 0.248 86 D C -0.544 175.262 176.300 -0.822 0.000 1.086 86 D CA 0.037 53.673 54.000 -0.607 0.000 0.948 86 D CB 0.543 41.183 40.800 -0.268 0.000 1.162 86 D HN 0.358 nan 8.370 nan 0.000 0.446 95 P HA -0.087 nan 4.420 nan 0.000 0.203 95 P C -0.365 177.129 177.300 0.324 0.000 1.002 95 P CA 1.628 64.856 63.100 0.214 0.000 0.964 95 P CB 0.039 31.821 31.700 0.136 0.000 0.727 96 H N -2.817 116.283 119.070 0.049 0.000 3.218 96 H HA 0.177 4.736 4.556 0.005 0.000 0.300 96 H C -2.784 172.403 175.328 -0.235 0.000 1.304 96 H CA -1.232 54.703 56.048 -0.189 0.000 1.562 96 H CB 0.386 30.057 29.762 -0.153 0.000 2.216 96 H HN -0.037 nan 8.280 nan 0.000 0.371 97 P HA 0.173 nan 4.420 nan 0.000 0.267 97 P C 0.657 177.615 177.300 -0.571 0.000 1.328 97 P CA 0.259 63.053 63.100 -0.510 0.000 0.990 97 P CB 0.781 32.239 31.700 -0.404 0.000 1.168 98 A N 4.154 126.789 122.820 -0.307 0.000 2.032 98 A HA -0.125 4.198 4.320 0.005 0.000 0.221 98 A C 2.287 179.747 177.584 -0.205 0.000 1.165 98 A CA 1.913 53.834 52.037 -0.193 0.000 0.645 98 A CB -1.340 17.612 19.000 -0.080 0.000 0.807 98 A HN 0.520 nan 8.150 nan 0.000 0.453 99 G N -0.431 108.252 108.800 -0.194 0.000 2.448 99 G HA2 -0.113 3.850 3.960 0.005 0.000 0.219 99 G HA3 -0.113 3.850 3.960 0.005 0.000 0.219 99 G C 1.393 176.177 174.900 -0.193 0.000 1.127 99 G CA 1.034 46.036 45.100 -0.162 0.000 0.766 99 G HN 0.455 nan 8.290 nan 0.000 0.552 100 L N 1.792 122.860 121.223 -0.258 0.000 2.013 100 L HA -0.142 4.201 4.340 0.005 0.000 0.212 100 L C 2.951 179.664 176.870 -0.263 0.000 1.073 100 L CA 2.612 57.297 54.840 -0.257 0.000 0.753 100 L CB -0.436 41.417 42.059 -0.343 0.000 0.890 100 L HN 0.444 nan 8.230 nan 0.000 0.432 101 K N -1.383 118.855 120.400 -0.269 0.000 2.442 101 K HA -0.167 4.156 4.320 0.005 0.000 0.198 101 K C 1.511 177.952 176.600 -0.265 0.000 1.044 101 K CA 1.096 57.218 56.287 -0.275 0.000 0.948 101 K CB -0.278 32.090 32.500 -0.220 0.000 0.762 101 K HN 0.344 nan 8.250 nan 0.000 0.472 102 K N 0.991 121.264 120.400 -0.211 0.000 2.323 102 K HA 0.104 4.426 4.320 0.005 0.000 0.197 102 K C 0.291 176.784 176.600 -0.178 0.000 1.043 102 K CA 0.102 56.287 56.287 -0.171 0.000 0.997 102 K CB 0.218 32.642 32.500 -0.125 0.000 0.807 102 K HN 0.059 nan 8.250 nan 0.000 0.497 103 K N 1.790 122.074 120.400 -0.194 0.000 2.518 103 K HA -0.063 4.260 4.320 0.005 0.000 0.276 103 K C 1.118 177.602 176.600 -0.194 0.000 0.974 103 K CA 0.497 56.677 56.287 -0.178 0.000 0.986 103 K CB 0.439 32.834 32.500 -0.176 0.000 0.901 103 K HN 0.022 nan 8.250 nan 0.000 0.497 104 K N 0.496 120.803 120.400 -0.154 0.000 2.167 104 K HA 0.010 4.333 4.320 0.005 0.000 0.203 104 K C 0.142 176.700 176.600 -0.071 0.000 1.052 104 K CA 0.768 56.987 56.287 -0.112 0.000 0.956 104 K CB 0.277 32.726 32.500 -0.086 0.000 0.735 104 K HN 0.321 nan 8.250 nan 0.000 0.451 105 S N 0.573 116.137 115.700 -0.227 0.000 2.668 105 S HA 0.351 4.824 4.470 0.005 0.000 0.277 105 S C -1.008 173.320 174.600 -0.454 0.000 1.170 105 S CA -0.831 57.137 58.200 -0.386 0.000 0.994 105 S CB 2.225 65.098 63.200 -0.545 0.000 1.051 105 S HN -0.135 nan 8.310 nan 0.000 0.484 106 V N 2.575 122.323 119.914 -0.277 0.000 2.715 106 V HA 0.735 4.857 4.120 0.005 0.000 0.310 106 V C -0.108 176.018 176.094 0.053 0.000 1.054 106 V CA -0.558 61.703 62.300 -0.064 0.000 0.928 106 V CB 2.254 34.041 31.823 -0.060 0.000 1.007 106 V HN 0.850 nan 8.190 nan 0.000 0.437 107 T N 2.560 117.203 114.554 0.148 0.000 2.876 107 T HA 0.606 4.959 4.350 0.005 0.000 0.289 107 T C -0.713 173.998 174.700 0.018 0.000 1.014 107 T CA -0.431 61.725 62.100 0.093 0.000 0.986 107 T CB 1.911 70.827 68.868 0.079 0.000 1.021 107 T HN 0.373 nan 8.240 nan 0.000 0.458 108 V N 3.915 123.815 119.914 -0.022 0.000 2.398 108 V HA 0.567 4.690 4.120 0.005 0.000 0.286 108 V C -0.746 175.295 176.094 -0.089 0.000 1.026 108 V CA -0.728 61.490 62.300 -0.137 0.000 0.868 108 V CB 1.320 33.065 31.823 -0.130 0.000 0.982 108 V HN 0.601 nan 8.190 nan 0.000 0.443 109 L N 3.491 124.631 121.223 -0.140 0.000 2.354 109 L HA 0.538 4.880 4.340 0.005 0.000 0.269 109 L C -0.335 176.462 176.870 -0.121 0.000 1.005 109 L CA -0.263 54.512 54.840 -0.107 0.000 0.819 109 L CB 1.906 43.901 42.059 -0.107 0.000 1.311 109 L HN 0.695 nan 8.230 nan 0.000 0.423 110 D N 0.834 121.172 120.400 -0.103 0.000 2.479 110 D HA 0.238 4.881 4.640 0.005 0.000 0.218 110 D C 0.707 176.917 176.300 -0.149 0.000 1.131 110 D CA -0.265 53.671 54.000 -0.107 0.000 0.916 110 D CB 0.854 41.602 40.800 -0.086 0.000 1.022 110 D HN 0.290 nan 8.370 nan 0.000 0.515 111 V N 1.888 121.688 119.914 -0.189 0.000 3.646 111 V HA 0.306 4.429 4.120 0.005 0.000 0.277 111 V C 1.971 177.784 176.094 -0.469 0.000 1.274 111 V CA 0.579 62.706 62.300 -0.287 0.000 1.164 111 V CB -0.133 31.523 31.823 -0.278 0.000 0.926 111 V HN 0.460 nan 8.190 nan 0.000 0.442 112 G N 1.431 110.019 108.800 -0.353 0.000 2.503 112 G HA2 -0.295 3.668 3.960 0.005 0.000 0.221 112 G HA3 -0.295 3.668 3.960 0.005 0.000 0.221 112 G C 1.067 175.592 174.900 -0.624 0.000 1.131 112 G CA 1.288 46.159 45.100 -0.381 0.000 0.756 112 G HN 0.595 nan 8.290 nan 0.000 0.572 113 D N 1.182 121.257 120.400 -0.540 0.000 2.265 113 D HA -0.084 4.559 4.640 0.005 0.000 0.208 113 D C 2.663 178.633 176.300 -0.550 0.000 0.977 113 D CA 1.038 54.693 54.000 -0.575 0.000 0.871 113 D CB -0.370 40.268 40.800 -0.271 0.000 0.925 113 D HN 0.400 nan 8.370 nan 0.000 0.485 114 A N 0.739 123.154 122.820 -0.676 0.000 1.933 114 A HA -0.214 4.108 4.320 0.005 0.000 0.218 114 A C 1.824 178.986 177.584 -0.704 0.000 1.175 114 A CA 0.945 52.544 52.037 -0.731 0.000 0.628 114 A CB -1.012 17.283 19.000 -1.175 0.000 0.814 114 A HN 0.170 nan 8.150 nan 0.000 0.444 115 Y N -0.910 119.022 120.300 -0.613 0.000 2.298 115 Y HA -0.192 4.361 4.550 0.004 0.000 0.287 115 Y C 1.788 177.758 175.900 0.116 0.000 1.164 115 Y CA 0.618 58.549 58.100 -0.283 0.000 1.229 115 Y CB -0.875 37.451 38.460 -0.224 0.000 0.977 115 Y HN 0.350 nan 8.280 nan 0.000 0.538 116 F N -0.381 119.630 119.950 0.102 0.000 2.722 116 F HA -0.089 4.441 4.527 0.004 0.000 0.298 116 F C 2.285 178.156 175.800 0.117 0.000 1.175 116 F CA 0.591 58.667 58.000 0.127 0.000 1.462 116 F CB -1.280 37.782 39.000 0.103 0.000 1.111 116 F HN 0.114 nan 8.300 nan 0.000 0.592 117 S N -1.709 114.168 115.700 0.295 0.000 2.486 117 S HA 0.140 4.613 4.470 0.005 0.000 0.220 117 S C 0.526 175.269 174.600 0.239 0.000 1.011 117 S CA -0.080 58.264 58.200 0.240 0.000 0.921 117 S CB -0.405 62.935 63.200 0.234 0.000 0.785 117 S HN -0.089 nan 8.310 nan 0.000 0.517 118 V N 4.775 124.862 119.914 0.288 0.000 2.427 118 V HA 0.495 4.617 4.120 0.005 0.000 0.286 118 V C -2.427 173.799 176.094 0.219 0.000 1.034 118 V CA -2.240 60.212 62.300 0.253 0.000 0.893 118 V CB 1.431 33.444 31.823 0.316 0.000 0.982 118 V HN 0.254 nan 8.190 nan 0.000 0.452 119 P HA 0.300 nan 4.420 nan 0.000 0.284 119 P C -0.791 176.585 177.300 0.127 0.000 1.253 119 P CA -0.533 62.650 63.100 0.138 0.000 0.800 119 P CB 1.896 33.659 31.700 0.105 0.000 0.961 120 L N 2.657 123.950 121.223 0.117 0.000 2.395 120 L HA 0.304 4.647 4.340 0.005 0.000 0.269 120 L C 0.204 177.127 176.870 0.088 0.000 1.133 120 L CA -0.159 54.732 54.840 0.085 0.000 0.812 120 L CB -0.167 41.910 42.059 0.031 0.000 1.125 120 L HN 0.299 nan 8.230 nan 0.000 0.452 121 D N 2.314 122.770 120.400 0.094 0.000 2.502 121 D HA -0.095 4.548 4.640 0.005 0.000 0.249 121 D C 1.170 177.542 176.300 0.120 0.000 1.188 121 D CA 0.587 54.656 54.000 0.114 0.000 0.890 121 D CB 0.753 41.640 40.800 0.146 0.000 1.140 121 D HN 0.694 nan 8.370 nan 0.000 0.505 122 E N 3.245 123.495 120.200 0.084 0.000 2.136 122 E HA -0.312 4.040 4.350 0.005 0.000 0.208 122 E C 0.787 177.409 176.600 0.037 0.000 1.035 122 E CA 2.402 58.835 56.400 0.056 0.000 0.838 122 E CB -0.251 29.474 29.700 0.041 0.000 0.748 122 E HN 0.727 nan 8.360 nan 0.000 0.459 123 D N -1.448 118.986 120.400 0.056 0.000 2.310 123 D HA -0.076 4.567 4.640 0.005 0.000 0.212 123 D C 1.273 177.558 176.300 -0.025 0.000 0.965 123 D CA 0.906 54.918 54.000 0.019 0.000 0.879 123 D CB -0.196 40.641 40.800 0.062 0.000 0.921 123 D HN 0.281 nan 8.370 nan 0.000 0.510 124 F N 0.929 120.836 119.950 -0.072 0.000 2.446 124 F HA 0.164 4.694 4.527 0.004 0.000 0.292 124 F C 1.893 177.569 175.800 -0.207 0.000 1.096 124 F CA 0.324 58.282 58.000 -0.069 0.000 1.438 124 F CB 0.178 39.195 39.000 0.029 0.000 1.107 124 F HN -0.289 nan 8.300 nan 0.000 0.546 125 R N 1.210 121.730 120.500 0.035 0.000 2.159 125 R HA -0.285 4.057 4.340 0.005 0.000 0.252 125 R C 2.248 178.482 176.300 -0.110 0.000 1.144 125 R CA 2.365 58.466 56.100 0.002 0.000 0.961 125 R CB -0.893 29.425 30.300 0.030 0.000 0.877 125 R HN 0.393 nan 8.270 nan 0.000 0.444 126 K N -0.111 120.124 120.400 -0.276 0.000 2.286 126 K HA -0.200 4.123 4.320 0.005 0.000 0.203 126 K C 1.288 177.742 176.600 -0.243 0.000 1.045 126 K CA 1.678 57.820 56.287 -0.242 0.000 0.935 126 K CB -0.299 32.035 32.500 -0.277 0.000 0.737 126 K HN 0.253 nan 8.250 nan 0.000 0.460 127 Y N 2.639 122.720 120.300 -0.365 0.000 2.439 127 Y HA -0.052 4.501 4.550 0.004 0.000 0.292 127 Y C 2.258 178.077 175.900 -0.135 0.000 1.130 127 Y CA 1.183 58.969 58.100 -0.525 0.000 1.254 127 Y CB -0.565 37.287 38.460 -1.013 0.000 1.000 127 Y HN 0.308 nan 8.280 nan 0.000 0.554 128 T N -2.080 112.561 114.554 0.145 0.000 3.272 128 T HA 0.450 4.803 4.350 0.005 0.000 0.250 128 T C 0.773 175.801 174.700 0.546 0.000 1.082 128 T CA 0.006 62.359 62.100 0.421 0.000 0.968 128 T CB -0.762 68.337 68.868 0.385 0.000 1.015 128 T HN 0.201 nan 8.240 nan 0.000 0.563 129 A N 1.993 125.017 122.820 0.341 0.000 2.515 129 A HA 0.522 4.845 4.320 0.005 0.000 0.263 129 A C 0.022 177.790 177.584 0.307 0.000 1.096 129 A CA -0.567 51.616 52.037 0.242 0.000 0.769 129 A CB -0.804 18.302 19.000 0.177 0.000 1.040 129 A HN 0.730 nan 8.150 nan 0.000 0.505 130 F N 0.367 120.408 119.950 0.151 0.000 2.631 130 F HA 0.907 5.437 4.527 0.004 0.000 0.328 130 F C -0.157 175.677 175.800 0.056 0.000 1.067 130 F CA -0.939 57.114 58.000 0.089 0.000 0.969 130 F CB 1.531 40.577 39.000 0.076 0.000 1.332 130 F HN 0.263 nan 8.300 nan 0.000 0.490 131 T N 2.209 116.877 114.554 0.189 0.000 2.971 131 T HA 0.508 4.861 4.350 0.005 0.000 0.304 131 T C -0.920 173.831 174.700 0.085 0.000 1.038 131 T CA -0.339 61.781 62.100 0.033 0.000 1.007 131 T CB 1.553 70.405 68.868 -0.027 0.000 1.055 131 T HN 0.495 nan 8.240 nan 0.000 0.451 132 I N 6.048 126.655 120.570 0.061 0.000 2.379 132 I HA 0.261 4.433 4.170 0.005 0.000 0.290 132 I C -1.713 174.387 176.117 -0.028 0.000 1.063 132 I CA -2.004 59.322 61.300 0.042 0.000 1.351 132 I CB 0.256 38.295 38.000 0.065 0.000 1.410 132 I HN 0.345 nan 8.210 nan 0.000 0.505 133 P HA 0.154 nan 4.420 nan 0.000 0.274 133 P C -0.695 176.562 177.300 -0.071 0.000 1.237 133 P CA -0.415 62.645 63.100 -0.067 0.000 0.793 133 P CB 0.995 32.647 31.700 -0.079 0.000 0.977 134 S N 1.488 117.143 115.700 -0.075 0.000 2.593 134 S HA 0.465 4.938 4.470 0.005 0.000 0.297 134 S C 0.385 174.939 174.600 -0.077 0.000 1.112 134 S CA -0.943 57.214 58.200 -0.073 0.000 1.043 134 S CB 0.540 63.698 63.200 -0.070 0.000 1.054 134 S HN 0.224 nan 8.310 nan 0.000 0.516 135 I N 2.931 123.458 120.570 -0.073 0.000 2.533 135 I HA 0.175 4.347 4.170 0.005 0.000 0.284 135 I C 1.111 177.186 176.117 -0.069 0.000 1.109 135 I CA 0.560 61.816 61.300 -0.074 0.000 1.412 135 I CB -0.599 37.361 38.000 -0.066 0.000 1.396 135 I HN 1.051 nan 8.210 nan 0.000 0.543 136 N N 4.831 123.485 118.700 -0.076 0.000 2.725 136 N HA -0.301 4.442 4.740 0.005 0.000 0.249 136 N C 0.474 175.945 175.510 -0.065 0.000 1.103 136 N CA 1.126 54.134 53.050 -0.069 0.000 0.707 136 N CB -1.610 36.843 38.487 -0.057 0.000 1.043 136 N HN 0.828 nan 8.380 nan 0.000 0.553 137 N N -1.200 117.457 118.700 -0.071 0.000 2.696 137 N HA -0.262 4.481 4.740 0.005 0.000 0.249 137 N C 0.483 175.959 175.510 -0.058 0.000 1.090 137 N CA 1.378 54.388 53.050 -0.066 0.000 0.716 137 N CB -0.359 38.089 38.487 -0.064 0.000 1.020 137 N HN 0.689 nan 8.380 nan 0.000 0.548 138 E N -1.531 118.635 120.200 -0.056 0.000 2.112 138 E HA -0.010 4.343 4.350 0.005 0.000 0.190 138 E C 0.138 176.707 176.600 -0.052 0.000 0.979 138 E CA 0.978 57.348 56.400 -0.050 0.000 0.814 138 E CB 0.246 29.917 29.700 -0.048 0.000 0.762 138 E HN 0.295 nan 8.360 nan 0.000 0.460 139 T N 1.024 115.543 114.554 -0.057 0.000 2.855 139 T HA 0.169 4.522 4.350 0.005 0.000 0.281 139 T C -2.088 172.571 174.700 -0.067 0.000 1.007 139 T CA -1.538 60.526 62.100 -0.061 0.000 1.009 139 T CB 1.794 70.625 68.868 -0.063 0.000 0.983 139 T HN -0.190 nan 8.240 nan 0.000 0.455 140 P HA 0.018 nan 4.420 nan 0.000 0.217 140 P C 0.586 177.833 177.300 -0.087 0.000 1.148 140 P CA 1.443 64.497 63.100 -0.077 0.000 0.834 140 P CB -0.101 31.550 31.700 -0.082 0.000 0.783 141 G N -1.275 107.468 108.800 -0.095 0.000 2.617 141 G HA2 -0.113 3.849 3.960 0.005 0.000 0.686 141 G HA3 -0.113 3.849 3.960 0.005 0.000 0.686 141 G C -0.840 173.973 174.900 -0.145 0.000 1.214 141 G CA -0.942 44.096 45.100 -0.103 0.000 0.796 141 G HN 0.085 nan 8.290 nan 0.000 0.654 142 I N 2.046 122.520 120.570 -0.160 0.000 2.342 142 I HA 0.406 4.579 4.170 0.005 0.000 0.291 142 I C 0.735 176.630 176.117 -0.371 0.000 1.010 142 I CA -0.648 60.485 61.300 -0.278 0.000 1.308 142 I CB 1.102 38.963 38.000 -0.232 0.000 1.400 142 I HN 0.288 nan 8.210 nan 0.000 0.488 143 R N 5.859 126.051 120.500 -0.513 0.000 2.532 143 R HA 0.641 4.984 4.340 0.005 0.000 0.295 143 R C -1.434 174.403 176.300 -0.772 0.000 0.968 143 R CA -0.838 54.961 56.100 -0.502 0.000 0.916 143 R CB 2.105 32.214 30.300 -0.319 0.000 1.124 143 R HN 0.432 nan 8.270 nan 0.000 0.463 144 Y N -0.169 119.732 120.300 -0.666 0.000 2.625 144 Y HA 0.259 4.812 4.550 0.004 0.000 0.338 144 Y C -0.351 175.172 175.900 -0.628 0.000 1.123 144 Y CA -0.899 56.767 58.100 -0.723 0.000 1.046 144 Y CB 2.179 40.011 38.460 -1.045 0.000 1.299 144 Y HN 0.472 nan 8.280 nan 0.000 0.464 145 Q N 0.047 119.797 119.800 -0.083 0.000 2.340 145 Q HA 0.519 4.862 4.340 0.005 0.000 0.276 145 Q C -2.166 173.916 176.000 0.138 0.000 1.048 145 Q CA -1.058 54.806 55.803 0.101 0.000 0.832 145 Q CB 2.042 30.822 28.738 0.069 0.000 1.373 145 Q HN 0.612 nan 8.270 nan 0.000 0.409 146 Y N 1.780 122.215 120.300 0.224 0.000 2.411 146 Y HA 0.118 4.671 4.550 0.004 0.000 0.333 146 Y C 0.696 176.636 175.900 0.067 0.000 1.186 146 Y CA 0.739 58.929 58.100 0.149 0.000 1.381 146 Y CB 1.021 39.577 38.460 0.161 0.000 1.273 146 Y HN 0.809 nan 8.280 nan 0.000 0.546 147 N N 0.216 119.023 118.700 0.178 0.000 2.414 147 N HA 0.078 4.820 4.740 0.005 0.000 0.177 147 N C -0.404 175.191 175.510 0.143 0.000 1.062 147 N CA 0.183 53.301 53.050 0.114 0.000 0.890 147 N CB 0.565 39.084 38.487 0.053 0.000 1.070 147 N HN 0.376 nan 8.380 nan 0.000 0.454 148 V N -1.260 118.774 119.914 0.201 0.000 3.267 148 V HA 0.448 4.571 4.120 0.005 0.000 0.317 148 V C 0.173 176.417 176.094 0.250 0.000 1.131 148 V CA -1.251 61.186 62.300 0.228 0.000 1.031 148 V CB 0.853 32.833 31.823 0.262 0.000 1.159 148 V HN -0.057 nan 8.190 nan 0.000 0.454 149 L N 3.452 124.832 121.223 0.262 0.000 2.562 149 L HA 0.282 4.625 4.340 0.005 0.000 0.271 149 L C -2.008 174.950 176.870 0.146 0.000 1.167 149 L CA -1.097 53.851 54.840 0.180 0.000 0.917 149 L CB 0.522 42.698 42.059 0.195 0.000 1.187 149 L HN 0.570 nan 8.230 nan 0.000 0.482 150 P HA 0.087 nan 4.420 nan 0.000 0.279 150 P C -1.131 176.055 177.300 -0.190 0.000 1.239 150 P CA -0.577 62.213 63.100 -0.515 0.000 0.789 150 P CB 0.814 31.808 31.700 -1.177 0.000 0.933 151 Q N 0.933 120.775 119.800 0.071 0.000 2.337 151 Q HA 0.341 4.684 4.340 0.005 0.000 0.270 151 Q C 1.291 177.443 176.000 0.253 0.000 1.002 151 Q CA 0.670 56.566 55.803 0.154 0.000 0.888 151 Q CB 0.005 28.862 28.738 0.198 0.000 1.222 151 Q HN 0.870 nan 8.270 nan 0.000 0.400 152 G N 1.494 110.419 108.800 0.209 0.000 2.241 152 G HA2 -0.269 3.693 3.960 0.005 0.000 0.244 152 G HA3 -0.269 3.693 3.960 0.005 0.000 0.244 152 G C -0.491 174.598 174.900 0.314 0.000 0.998 152 G CA -0.045 45.264 45.100 0.347 0.000 0.621 152 G HN 0.674 nan 8.290 nan 0.000 0.519 153 W N 3.104 124.276 121.300 -0.214 0.000 2.218 153 W HA 0.571 5.234 4.660 0.004 0.000 0.326 153 W C 1.629 177.990 176.519 -0.264 0.000 1.276 153 W CA -0.452 56.652 57.345 -0.402 0.000 1.210 153 W CB 0.840 29.859 29.460 -0.734 0.000 1.143 153 W HN 0.268 nan 8.180 nan 0.000 0.563 154 K N 2.908 123.010 120.400 -0.496 0.000 2.217 154 K HA 0.002 4.325 4.320 0.005 0.000 0.202 154 K C 1.715 177.794 176.600 -0.868 0.000 1.051 154 K CA 1.556 57.535 56.287 -0.513 0.000 0.952 154 K CB -0.557 31.786 32.500 -0.262 0.000 0.736 154 K HN 0.600 nan 8.250 nan 0.000 0.453 155 G N 0.839 108.511 108.800 -1.880 0.000 2.422 155 G HA2 -0.199 3.764 3.960 0.005 0.000 0.218 155 G HA3 -0.199 3.764 3.960 0.005 0.000 0.218 155 G C 1.357 175.358 174.900 -1.498 0.000 1.140 155 G CA 0.669 44.452 45.100 -2.196 0.000 0.775 155 G HN 0.342 nan 8.290 nan 0.000 0.545 156 S N 1.802 116.856 115.700 -1.077 0.000 2.359 156 S HA -0.103 4.370 4.470 0.005 0.000 0.223 156 S C 0.189 174.449 174.600 -0.566 0.000 1.039 156 S CA 1.736 59.490 58.200 -0.744 0.000 1.042 156 S CB -0.920 61.584 63.200 -1.159 0.000 0.915 156 S HN 0.314 nan 8.310 nan 0.000 0.439 157 P HA -0.033 nan 4.420 nan 0.000 0.215 157 P C 1.498 178.740 177.300 -0.097 0.000 1.153 157 P CA 1.482 64.558 63.100 -0.041 0.000 0.853 157 P CB -0.135 31.498 31.700 -0.113 0.000 0.788 158 A N -0.508 122.102 122.820 -0.350 0.000 1.865 158 A HA -0.201 4.121 4.320 0.005 0.000 0.217 158 A C 2.236 179.620 177.584 -0.334 0.000 1.191 158 A CA 1.684 53.481 52.037 -0.399 0.000 0.623 158 A CB -1.700 16.823 19.000 -0.793 0.000 0.826 158 A HN 0.097 nan 8.150 nan 0.000 0.444 159 I N -2.250 118.074 120.570 -0.410 0.000 2.226 159 I HA -0.213 3.960 4.170 0.005 0.000 0.245 159 I C 2.177 178.274 176.117 -0.032 0.000 1.100 159 I CA 1.400 62.567 61.300 -0.223 0.000 1.374 159 I CB -0.220 37.662 38.000 -0.197 0.000 1.057 159 I HN 0.396 nan 8.210 nan 0.000 0.413 160 F N 1.259 121.176 119.950 -0.056 0.000 2.811 160 F HA -0.090 4.440 4.527 0.005 0.000 0.301 160 F C 2.274 178.064 175.800 -0.017 0.000 1.151 160 F CA 0.450 58.471 58.000 0.035 0.000 1.412 160 F CB -0.133 38.992 39.000 0.208 0.000 1.113 160 F HN 0.022 nan 8.300 nan 0.000 0.579 161 Q N 0.261 120.054 119.800 -0.012 0.000 2.030 161 Q HA -0.189 4.153 4.340 0.005 0.000 0.204 161 Q C 2.293 178.208 176.000 -0.141 0.000 0.986 161 Q CA 2.595 58.366 55.803 -0.054 0.000 0.843 161 Q CB -0.576 28.127 28.738 -0.059 0.000 0.904 161 Q HN 0.316 nan 8.270 nan 0.000 0.420 162 S N -0.368 115.232 115.700 -0.166 0.000 2.351 162 S HA -0.211 4.261 4.470 0.005 0.000 0.220 162 S C 2.006 176.446 174.600 -0.266 0.000 1.035 162 S CA 1.285 59.383 58.200 -0.170 0.000 1.031 162 S CB -0.883 62.237 63.200 -0.134 0.000 0.928 162 S HN 0.530 nan 8.310 nan 0.000 0.433 163 S N 0.795 116.230 115.700 -0.442 0.000 2.374 163 S HA -0.198 4.275 4.470 0.005 0.000 0.227 163 S C 1.919 176.157 174.600 -0.604 0.000 1.037 163 S CA 1.746 59.572 58.200 -0.623 0.000 1.024 163 S CB -0.391 62.144 63.200 -1.108 0.000 0.861 163 S HN 0.361 nan 8.310 nan 0.000 0.456 164 M N 1.905 121.133 119.600 -0.620 0.000 2.059 164 M HA -0.089 4.394 4.480 0.005 0.000 0.259 164 M C 2.280 178.489 176.300 -0.152 0.000 1.072 164 M CA 2.757 57.933 55.300 -0.207 0.000 1.117 164 M CB -1.544 31.090 32.600 0.058 0.000 1.320 164 M HN 0.531 nan 8.290 nan 0.000 0.408 165 T N -1.581 112.894 114.554 -0.132 0.000 2.685 165 T HA -0.270 4.082 4.350 0.005 0.000 0.268 165 T C 1.953 176.581 174.700 -0.119 0.000 1.034 165 T CA 2.008 64.052 62.100 -0.093 0.000 1.149 165 T CB -0.751 68.074 68.868 -0.071 0.000 0.860 165 T HN 0.558 nan 8.240 nan 0.000 0.449 166 K N 1.026 121.329 120.400 -0.162 0.000 2.057 166 K HA -0.016 4.307 4.320 0.005 0.000 0.207 166 K C 2.305 178.740 176.600 -0.275 0.000 1.049 166 K CA 1.562 57.745 56.287 -0.173 0.000 0.931 166 K CB -0.374 32.028 32.500 -0.164 0.000 0.714 166 K HN 0.507 nan 8.250 nan 0.000 0.440 167 I N 0.992 121.345 120.570 -0.362 0.000 2.676 167 I HA -0.196 3.976 4.170 0.005 0.000 0.259 167 I C 1.773 177.755 176.117 -0.226 0.000 1.194 167 I CA 0.674 61.652 61.300 -0.537 0.000 1.473 167 I CB -0.032 37.694 38.000 -0.458 0.000 1.096 167 I HN 0.159 nan 8.210 nan 0.000 0.443 168 L N 0.679 121.825 121.223 -0.128 0.000 2.446 168 L HA -0.037 4.306 4.340 0.005 0.000 0.219 168 L C 2.413 179.278 176.870 -0.009 0.000 1.116 168 L CA 0.507 55.321 54.840 -0.043 0.000 0.844 168 L CB -0.275 41.767 42.059 -0.029 0.000 0.970 168 L HN 0.358 nan 8.230 nan 0.000 0.457 169 E N 0.380 120.559 120.200 -0.035 0.000 2.318 169 E HA -0.052 4.301 4.350 0.005 0.000 0.193 169 E C -0.999 175.601 176.600 -0.001 0.000 0.998 169 E CA -0.054 56.339 56.400 -0.012 0.000 0.859 169 E CB -0.830 28.858 29.700 -0.019 0.000 0.812 169 E HN 0.346 nan 8.360 nan 0.000 0.492 170 P HA -0.104 nan 4.420 nan 0.000 0.223 170 P C 0.867 178.154 177.300 -0.022 0.000 1.151 170 P CA 0.794 63.918 63.100 0.040 0.000 0.787 170 P CB -0.026 31.768 31.700 0.156 0.000 0.788 171 F N 0.852 120.657 119.950 -0.242 0.000 2.188 171 F HA 0.147 4.677 4.527 0.005 0.000 0.289 171 F C 2.699 178.408 175.800 -0.152 0.000 1.082 171 F CA 0.774 58.597 58.000 -0.294 0.000 1.282 171 F CB -0.232 38.480 39.000 -0.479 0.000 1.060 171 F HN -0.354 nan 8.300 nan 0.000 0.493 172 R N 0.436 120.996 120.500 0.100 0.000 2.096 172 R HA -0.174 4.169 4.340 0.005 0.000 0.240 172 R C 1.990 178.275 176.300 -0.024 0.000 1.139 172 R CA 1.835 57.965 56.100 0.049 0.000 0.952 172 R CB -0.354 29.973 30.300 0.044 0.000 0.854 172 R HN 0.222 nan 8.270 nan 0.000 0.436 173 K N 0.182 120.561 120.400 -0.035 0.000 2.432 173 K HA -0.114 4.208 4.320 0.005 0.000 0.196 173 K C 1.878 178.431 176.600 -0.079 0.000 1.038 173 K CA 0.583 56.843 56.287 -0.046 0.000 0.986 173 K CB 0.198 32.681 32.500 -0.028 0.000 0.782 173 K HN 0.261 nan 8.250 nan 0.000 0.485 174 Q N 0.627 120.347 119.800 -0.134 0.000 2.402 174 Q HA 0.017 4.360 4.340 0.005 0.000 0.206 174 Q C -0.227 175.628 176.000 -0.241 0.000 0.919 174 Q CA 0.652 56.346 55.803 -0.183 0.000 0.923 174 Q CB 0.445 29.044 28.738 -0.231 0.000 1.048 174 Q HN 0.095 nan 8.270 nan 0.000 0.515 175 N N -0.043 118.502 118.700 -0.258 0.000 2.664 175 N HA 0.191 4.933 4.740 0.005 0.000 0.287 175 N C -2.479 172.966 175.510 -0.108 0.000 1.869 175 N CA -0.958 51.955 53.050 -0.229 0.000 0.832 175 N CB 1.546 39.791 38.487 -0.403 0.000 1.293 175 N HN 0.044 nan 8.380 nan 0.000 0.498 176 P HA -0.175 nan 4.420 nan 0.000 0.222 176 P C 0.599 177.884 177.300 -0.026 0.000 1.142 176 P CA 1.110 64.187 63.100 -0.038 0.000 0.788 176 P CB 0.110 31.787 31.700 -0.038 0.000 0.767 177 D N -1.621 118.760 120.400 -0.031 0.000 2.363 177 D HA -0.054 4.588 4.640 0.005 0.000 0.220 177 D C 0.540 176.843 176.300 0.004 0.000 0.994 177 D CA 0.445 54.434 54.000 -0.018 0.000 0.890 177 D CB -0.195 40.592 40.800 -0.022 0.000 0.906 177 D HN 0.159 nan 8.370 nan 0.000 0.530 178 I N 0.874 121.459 120.570 0.025 0.000 2.437 178 I HA 0.123 4.296 4.170 0.005 0.000 0.298 178 I C -0.263 175.892 176.117 0.063 0.000 0.984 178 I CA -1.007 60.337 61.300 0.073 0.000 1.214 178 I CB 2.251 40.343 38.000 0.153 0.000 1.365 178 I HN -0.278 nan 8.210 nan 0.000 0.469 179 V N 7.362 127.311 119.914 0.059 0.000 2.357 179 V HA 0.456 4.578 4.120 0.005 0.000 0.284 179 V C -0.111 176.036 176.094 0.088 0.000 1.018 179 V CA -0.483 61.843 62.300 0.044 0.000 0.841 179 V CB 1.210 33.027 31.823 -0.010 0.000 0.991 179 V HN 0.416 nan 8.190 nan 0.000 0.437 180 I N 5.770 126.404 120.570 0.106 0.000 2.382 180 I HA 0.408 4.581 4.170 0.005 0.000 0.286 180 I C -1.253 174.993 176.117 0.214 0.000 1.002 180 I CA -0.710 60.673 61.300 0.139 0.000 1.135 180 I CB 1.502 39.553 38.000 0.084 0.000 1.288 180 I HN 0.563 nan 8.210 nan 0.000 0.448 181 Y N 6.623 126.997 120.300 0.124 0.000 2.350 181 Y HA 0.380 4.933 4.550 0.004 0.000 0.338 181 Y C -0.434 175.638 175.900 0.286 0.000 0.961 181 Y CA -0.643 57.555 58.100 0.164 0.000 1.100 181 Y CB 1.526 40.055 38.460 0.115 0.000 1.179 181 Y HN 0.535 nan 8.280 nan 0.000 0.454 182 Q N 5.316 125.000 119.800 -0.195 0.000 2.256 182 Q HA 0.346 4.689 4.340 0.005 0.000 0.257 182 Q C -2.179 173.650 176.000 -0.286 0.000 0.936 182 Q CA -0.842 54.877 55.803 -0.142 0.000 0.903 182 Q CB 1.346 30.049 28.738 -0.058 0.000 1.263 182 Q HN 0.817 nan 8.270 nan 0.000 0.440 183 Y N 6.672 126.914 120.300 -0.096 0.000 2.301 183 Y HA 0.226 4.778 4.550 0.004 0.000 0.325 183 Y C -0.318 175.673 175.900 0.152 0.000 1.103 183 Y CA -0.519 57.587 58.100 0.011 0.000 1.182 183 Y CB 0.660 39.247 38.460 0.211 0.000 1.139 183 Y HN 0.910 nan 8.280 nan 0.000 0.443 184 M N 1.147 120.655 119.600 -0.154 0.000 7.319 184 M HA -0.364 4.119 4.480 0.005 0.000 0.305 184 M C 0.469 176.878 176.300 0.181 0.000 0.480 184 M CA 2.134 57.440 55.300 0.010 0.000 1.311 184 M CB -1.498 31.195 32.600 0.156 0.000 0.421 184 M HN 0.690 nan 8.290 nan 0.000 0.673 185 D N 1.125 121.667 120.400 0.236 0.000 2.340 185 D HA 0.146 4.788 4.640 0.005 0.000 0.220 185 D C 0.043 176.374 176.300 0.051 0.000 1.039 185 D CA 0.462 54.561 54.000 0.166 0.000 0.866 185 D CB -0.012 40.876 40.800 0.146 0.000 0.913 185 D HN 0.383 nan 8.370 nan 0.000 0.523 186 D N 0.576 121.045 120.400 0.115 0.000 2.277 186 D HA 0.376 5.019 4.640 0.005 0.000 0.250 186 D C -0.376 175.861 176.300 -0.105 0.000 1.032 186 D CA -0.507 53.479 54.000 -0.025 0.000 0.947 186 D CB 2.340 43.127 40.800 -0.020 0.000 1.159 186 D HN -0.128 nan 8.370 nan 0.000 0.460 187 L N 2.166 123.247 121.223 -0.238 0.000 2.415 187 L HA 0.251 4.593 4.340 0.005 0.000 0.268 187 L C -1.563 175.181 176.870 -0.211 0.000 0.984 187 L CA -0.571 54.180 54.840 -0.147 0.000 0.853 187 L CB 0.882 42.882 42.059 -0.098 0.000 1.215 187 L HN 0.234 nan 8.230 nan 0.000 0.419 188 Y N 4.291 124.657 120.300 0.109 0.000 2.452 188 Y HA 0.448 5.001 4.550 0.004 0.000 0.348 188 Y C 0.162 176.117 175.900 0.091 0.000 0.985 188 Y CA -0.458 57.713 58.100 0.117 0.000 1.214 188 Y CB 0.940 39.517 38.460 0.195 0.000 1.136 188 Y HN 0.221 nan 8.280 nan 0.000 0.523 189 V N 4.045 124.055 119.914 0.161 0.000 2.313 189 V HA 0.618 4.740 4.120 0.005 0.000 0.278 189 V C 0.443 176.639 176.094 0.170 0.000 1.017 189 V CA -0.746 61.636 62.300 0.137 0.000 0.823 189 V CB 0.992 32.861 31.823 0.077 0.000 1.010 189 V HN 0.910 nan 8.190 nan 0.000 0.443 190 G N 3.118 111.987 108.800 0.115 0.000 2.432 190 G HA2 0.822 4.785 3.960 0.005 0.000 0.331 190 G HA3 0.822 4.785 3.960 0.005 0.000 0.331 190 G C -0.401 174.513 174.900 0.024 0.000 1.170 190 G CA 0.002 45.122 45.100 0.034 0.000 0.943 190 G HN 0.927 nan 8.290 nan 0.000 0.483 191 S N -0.722 114.942 115.700 -0.061 0.000 2.703 191 S HA 0.512 4.984 4.470 0.005 0.000 0.273 191 S C -1.035 173.499 174.600 -0.110 0.000 1.178 191 S CA -0.756 57.422 58.200 -0.036 0.000 0.838 191 S CB 1.994 65.244 63.200 0.082 0.000 1.178 191 S HN 0.369 nan 8.310 nan 0.000 0.494 192 D N 0.157 120.520 120.400 -0.063 0.000 2.563 192 D HA 0.281 4.923 4.640 0.005 0.000 0.237 192 D C -0.605 175.673 176.300 -0.035 0.000 1.282 192 D CA -0.029 53.930 54.000 -0.068 0.000 0.816 192 D CB 0.383 41.149 40.800 -0.056 0.000 1.066 192 D HN 0.207 nan 8.370 nan 0.000 0.501 193 L N 1.809 123.030 121.223 -0.004 0.000 2.416 193 L HA 0.052 4.395 4.340 0.005 0.000 0.272 193 L C 1.123 178.018 176.870 0.041 0.000 1.161 193 L CA 0.158 55.019 54.840 0.035 0.000 0.845 193 L CB 0.293 42.404 42.059 0.087 0.000 1.119 193 L HN -0.171 nan 8.230 nan 0.000 0.464 194 E N 1.668 121.889 120.200 0.035 0.000 2.502 194 E HA -0.121 4.232 4.350 0.005 0.000 0.261 194 E C 1.344 177.994 176.600 0.084 0.000 0.974 194 E CA 0.155 56.577 56.400 0.038 0.000 0.936 194 E CB 0.557 30.272 29.700 0.025 0.000 0.926 194 E HN 0.480 nan 8.360 nan 0.000 0.459 195 I N 4.678 125.306 120.570 0.097 0.000 2.210 195 I HA -0.366 3.807 4.170 0.005 0.000 0.249 195 I C 1.904 178.105 176.117 0.140 0.000 1.047 195 I CA 2.540 63.934 61.300 0.157 0.000 1.323 195 I CB -0.573 37.509 38.000 0.137 0.000 1.017 195 I HN 0.711 nan 8.210 nan 0.000 0.427 196 G N -1.422 107.431 108.800 0.088 0.000 2.446 196 G HA2 -0.362 3.600 3.960 0.005 0.000 0.217 196 G HA3 -0.362 3.600 3.960 0.005 0.000 0.217 196 G C 1.538 176.477 174.900 0.066 0.000 1.168 196 G CA 1.055 46.194 45.100 0.065 0.000 0.771 196 G HN 0.465 nan 8.290 nan 0.000 0.551 197 Q N -0.351 119.494 119.800 0.075 0.000 2.083 197 Q HA -0.070 4.273 4.340 0.005 0.000 0.198 197 Q C 2.207 178.266 176.000 0.098 0.000 0.969 197 Q CA 1.799 57.644 55.803 0.070 0.000 0.838 197 Q CB -0.559 28.216 28.738 0.061 0.000 0.900 197 Q HN 0.683 nan 8.270 nan 0.000 0.436 198 H N 0.115 119.206 119.070 0.035 0.000 2.289 198 H HA -0.094 4.465 4.556 0.004 0.000 0.296 198 H C 1.779 177.134 175.328 0.044 0.000 1.091 198 H CA 2.382 58.453 56.048 0.040 0.000 1.274 198 H CB 0.076 29.862 29.762 0.041 0.000 1.364 198 H HN 0.189 nan 8.280 nan 0.000 0.490 199 R N -0.844 119.600 120.500 -0.092 0.000 2.105 199 R HA -0.102 4.240 4.340 0.005 0.000 0.239 199 R C 2.371 178.616 176.300 -0.093 0.000 1.135 199 R CA 1.796 57.811 56.100 -0.141 0.000 0.967 199 R CB -0.371 29.916 30.300 -0.021 0.000 0.861 199 R HN 0.388 nan 8.270 nan 0.000 0.442 200 T N 1.049 115.586 114.554 -0.028 0.000 2.708 200 T HA -0.161 4.191 4.350 0.005 0.000 0.266 200 T C 1.728 176.438 174.700 0.017 0.000 1.037 200 T CA 1.450 63.551 62.100 0.003 0.000 1.146 200 T CB -0.136 68.745 68.868 0.022 0.000 0.865 200 T HN 0.107 nan 8.240 nan 0.000 0.435 201 K N 0.762 121.175 120.400 0.023 0.000 2.103 201 K HA -0.049 4.274 4.320 0.005 0.000 0.207 201 K C 2.018 178.675 176.600 0.094 0.000 1.048 201 K CA 0.994 57.339 56.287 0.095 0.000 0.930 201 K CB -0.476 32.087 32.500 0.106 0.000 0.716 201 K HN 0.193 nan 8.250 nan 0.000 0.444 202 I N 0.840 121.371 120.570 -0.064 0.000 2.163 202 I HA -0.198 3.975 4.170 0.005 0.000 0.240 202 I C 2.222 178.305 176.117 -0.057 0.000 1.081 202 I CA 1.400 62.634 61.300 -0.110 0.000 1.353 202 I CB -1.228 36.637 38.000 -0.225 0.000 1.054 202 I HN 0.297 nan 8.210 nan 0.000 0.407 203 E N 1.448 121.626 120.200 -0.036 0.000 2.097 203 E HA -0.243 4.109 4.350 0.005 0.000 0.196 203 E C 2.055 178.673 176.600 0.029 0.000 1.000 203 E CA 1.698 58.093 56.400 -0.008 0.000 0.804 203 E CB -0.102 29.599 29.700 0.001 0.000 0.740 203 E HN 0.477 nan 8.360 nan 0.000 0.454 204 E N 0.091 120.337 120.200 0.076 0.000 2.077 204 E HA -0.169 4.184 4.350 0.005 0.000 0.193 204 E C 2.241 178.941 176.600 0.167 0.000 0.989 204 E CA 0.976 57.470 56.400 0.156 0.000 0.800 204 E CB -0.278 29.556 29.700 0.222 0.000 0.746 204 E HN 0.311 nan 8.360 nan 0.000 0.452 205 L N 1.052 122.282 121.223 0.012 0.000 2.042 205 L HA -0.236 4.107 4.340 0.005 0.000 0.210 205 L C 2.456 179.243 176.870 -0.138 0.000 1.076 205 L CA 1.408 55.992 54.840 -0.426 0.000 0.749 205 L CB -0.137 41.509 42.059 -0.688 0.000 0.893 205 L HN 0.133 nan 8.230 nan 0.000 0.432 206 R N -0.643 119.817 120.500 -0.067 0.000 2.080 206 R HA -0.243 4.100 4.340 0.005 0.000 0.236 206 R C 2.192 178.506 176.300 0.024 0.000 1.137 206 R CA 1.843 57.925 56.100 -0.030 0.000 0.943 206 R CB -0.410 29.873 30.300 -0.028 0.000 0.846 206 R HN 0.375 nan 8.270 nan 0.000 0.431 207 Q N -0.433 119.402 119.800 0.059 0.000 2.061 207 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 207 Q C 2.083 178.160 176.000 0.129 0.000 0.984 207 Q CA 1.630 57.483 55.803 0.084 0.000 0.846 207 Q CB -0.506 28.290 28.738 0.096 0.000 0.902 207 Q HN 0.472 nan 8.270 nan 0.000 0.421 208 H N 0.146 119.272 119.070 0.093 0.000 2.387 208 H HA -0.121 4.438 4.556 0.004 0.000 0.299 208 H C 1.705 177.142 175.328 0.183 0.000 1.099 208 H CA 1.453 57.600 56.048 0.166 0.000 1.315 208 H CB -0.014 29.838 29.762 0.149 0.000 1.380 208 H HN 0.250 nan 8.280 nan 0.000 0.513 209 L N 0.210 121.465 121.223 0.053 0.000 2.072 209 L HA -0.171 4.171 4.340 0.005 0.000 0.205 209 L C 2.823 179.733 176.870 0.067 0.000 1.079 209 L CA 0.282 55.135 54.840 0.021 0.000 0.752 209 L CB -0.359 41.697 42.059 -0.005 0.000 0.906 209 L HN 0.260 nan 8.230 nan 0.000 0.436 210 L N 0.199 121.450 121.223 0.046 0.000 2.187 210 L HA -0.223 4.120 4.340 0.005 0.000 0.213 210 L C 2.680 179.569 176.870 0.032 0.000 1.100 210 L CA 1.547 56.407 54.840 0.035 0.000 0.765 210 L CB -1.094 40.978 42.059 0.020 0.000 0.904 210 L HN 0.319 nan 8.230 nan 0.000 0.437 211 R N -0.650 119.878 120.500 0.048 0.000 2.127 211 R HA -0.205 4.137 4.340 0.005 0.000 0.238 211 R C 1.959 178.161 176.300 -0.164 0.000 1.134 211 R CA 1.445 57.515 56.100 -0.050 0.000 0.975 211 R CB -0.153 30.153 30.300 0.010 0.000 0.865 211 R HN 0.378 nan 8.270 nan 0.000 0.447 212 W N -0.701 120.530 121.300 -0.115 0.000 3.220 212 W HA 0.319 4.982 4.660 0.004 0.000 0.328 212 W C 0.403 176.907 176.519 -0.025 0.000 1.205 212 W CA 0.460 57.764 57.345 -0.069 0.000 1.773 212 W CB 0.666 30.079 29.460 -0.078 0.000 1.086 212 W HN 0.439 nan 8.180 nan 0.000 0.622 213 G N 2.034 110.900 108.800 0.111 0.000 2.142 213 G HA2 -0.251 3.712 3.960 0.005 0.000 0.225 213 G HA3 -0.251 3.712 3.960 0.005 0.000 0.225 213 G C -0.644 174.296 174.900 0.066 0.000 1.015 213 G CA 0.097 45.240 45.100 0.072 0.000 0.716 213 G HN 0.137 nan 8.290 nan 0.000 0.508 232 Y N 3.236 123.521 120.300 -0.025 0.000 2.717 232 Y HA 0.497 5.050 4.550 0.005 0.000 0.330 232 Y C 0.184 176.097 175.900 0.022 0.000 1.217 232 Y CA -0.186 57.917 58.100 0.005 0.000 1.506 232 Y CB 0.553 39.018 38.460 0.009 0.000 1.268 232 Y HN 0.359 nan 8.280 nan 0.000 0.561 233 E N 5.732 126.111 120.200 0.299 0.000 2.263 233 E HA 0.468 4.821 4.350 0.005 0.000 0.268 233 E C -1.895 174.657 176.600 -0.079 0.000 0.884 233 E CA -0.665 55.770 56.400 0.059 0.000 0.766 233 E CB 1.053 30.797 29.700 0.073 0.000 1.196 233 E HN 0.536 nan 8.360 nan 0.000 0.416 234 L N 2.441 123.521 121.223 -0.238 0.000 2.341 234 L HA 0.505 4.848 4.340 0.005 0.000 0.267 234 L C -0.166 176.320 176.870 -0.639 0.000 1.022 234 L CA -0.679 53.999 54.840 -0.269 0.000 0.844 234 L CB 1.110 43.096 42.059 -0.121 0.000 1.436 234 L HN 0.574 nan 8.230 nan 0.000 0.483 235 H N 0.152 119.124 119.070 -0.163 0.000 2.696 235 H HA 0.165 4.723 4.556 0.004 0.000 0.221 235 H C -2.079 172.860 175.328 -0.648 0.000 1.399 235 H CA -1.009 54.871 56.048 -0.280 0.000 1.408 235 H CB 0.879 30.571 29.762 -0.116 0.000 1.853 235 H HN 0.367 nan 8.280 nan 0.000 0.546 236 P HA -0.212 nan 4.420 nan 0.000 0.216 236 P C 1.219 178.030 177.300 -0.815 0.000 1.150 236 P CA 1.495 63.600 63.100 -1.658 0.000 0.843 236 P CB 0.372 31.344 31.700 -1.214 0.000 0.787 237 D N 0.824 120.965 120.400 -0.431 0.000 2.221 237 D HA -0.198 4.445 4.640 0.005 0.000 0.204 237 D C 1.393 177.619 176.300 -0.125 0.000 0.982 237 D CA 1.278 55.147 54.000 -0.217 0.000 0.857 237 D CB -0.857 39.853 40.800 -0.151 0.000 0.934 237 D HN 0.263 nan 8.370 nan 0.000 0.475 238 K N -0.786 119.539 120.400 -0.126 0.000 2.444 238 K HA 0.032 4.355 4.320 0.005 0.000 0.193 238 K C -0.033 176.690 176.600 0.205 0.000 1.024 238 K CA -0.348 55.956 56.287 0.028 0.000 1.077 238 K CB 0.147 32.677 32.500 0.050 0.000 0.833 238 K HN 0.119 nan 8.250 nan 0.000 0.517 239 W N 2.824 124.147 121.300 0.040 0.000 2.304 239 W HA 0.090 4.753 4.660 0.005 0.000 0.313 239 W C 0.663 177.208 176.519 0.042 0.000 1.323 239 W CA -0.551 56.824 57.345 0.051 0.000 1.223 239 W CB 0.131 29.612 29.460 0.034 0.000 1.237 239 W HN -0.055 nan 8.180 nan 0.000 0.535 240 T N -0.903 113.814 114.554 0.273 0.000 2.906 240 T HA 0.608 4.961 4.350 0.005 0.000 0.295 240 T C -0.882 173.897 174.700 0.132 0.000 1.061 240 T CA -0.963 61.239 62.100 0.169 0.000 1.000 240 T CB 1.901 70.846 68.868 0.128 0.000 1.103 240 T HN 0.015 nan 8.240 nan 0.000 0.486 241 V N 2.595 122.577 119.914 0.113 0.000 2.432 241 V HA 0.313 4.435 4.120 0.005 0.000 0.271 241 V C 0.348 176.488 176.094 0.077 0.000 1.046 241 V CA -0.382 61.976 62.300 0.096 0.000 0.945 241 V CB 1.016 32.907 31.823 0.114 0.000 0.992 241 V HN 0.964 nan 8.190 nan 0.000 0.471 242 Q N 9.385 129.212 119.800 0.045 0.000 2.324 242 Q HA 0.254 4.596 4.340 0.005 0.000 0.257 242 Q C -2.197 173.860 176.000 0.094 0.000 1.080 242 Q CA -1.345 54.488 55.803 0.050 0.000 0.907 242 Q CB 0.777 29.515 28.738 0.001 0.000 1.274 242 Q HN 0.512 nan 8.270 nan 0.000 0.434 243 P HA 0.111 nan 4.420 nan 0.000 0.274 243 P C -0.465 176.918 177.300 0.139 0.000 1.246 243 P CA -0.242 62.929 63.100 0.118 0.000 0.795 243 P CB 0.884 32.631 31.700 0.078 0.000 1.006 244 I N 0.866 121.517 120.570 0.135 0.000 2.471 244 I HA 0.098 4.270 4.170 0.005 0.000 0.286 244 I C 0.909 177.064 176.117 0.064 0.000 1.079 244 I CA -0.441 60.949 61.300 0.150 0.000 1.398 244 I CB 0.682 38.755 38.000 0.122 0.000 1.403 244 I HN 0.129 nan 8.210 nan 0.000 0.530 245 V N 5.454 125.423 119.914 0.092 0.000 2.850 245 V HA 0.674 4.797 4.120 0.005 0.000 0.315 245 V C -0.466 175.667 176.094 0.065 0.000 1.064 245 V CA -0.882 61.455 62.300 0.060 0.000 0.979 245 V CB 1.971 33.833 31.823 0.066 0.000 1.039 245 V HN 0.552 nan 8.190 nan 0.000 0.452 246 L N 1.878 123.138 121.223 0.061 0.000 2.362 246 L HA 0.607 4.949 4.340 0.005 0.000 0.271 246 L C -2.463 174.476 176.870 0.116 0.000 1.002 246 L CA -1.770 53.127 54.840 0.095 0.000 0.818 246 L CB 2.324 44.437 42.059 0.089 0.000 1.298 246 L HN 0.506 nan 8.230 nan 0.000 0.420 247 P HA 0.078 nan 4.420 nan 0.000 0.266 247 P C -0.966 176.393 177.300 0.098 0.000 1.215 247 P CA -0.079 63.048 63.100 0.045 0.000 0.763 247 P CB 0.500 32.161 31.700 -0.065 0.000 0.806 248 E N 3.681 123.904 120.200 0.039 0.000 2.081 248 E HA 0.290 4.642 4.350 0.005 0.000 0.276 248 E C -0.595 175.974 176.600 -0.052 0.000 0.950 248 E CA -0.613 55.844 56.400 0.095 0.000 0.776 248 E CB 0.333 30.077 29.700 0.072 0.000 1.094 248 E HN 0.300 nan 8.360 nan 0.000 0.402 249 K N 2.664 122.994 120.400 -0.117 0.000 2.482 249 K HA 0.413 4.736 4.320 0.005 0.000 0.257 249 K C 0.021 176.540 176.600 -0.135 0.000 0.969 249 K CA -0.972 55.139 56.287 -0.292 0.000 0.842 249 K CB 1.589 33.687 32.500 -0.669 0.000 1.359 249 K HN 0.165 nan 8.250 nan 0.000 0.441 250 D N 1.018 121.349 120.400 -0.116 0.000 2.119 250 D HA -0.063 4.580 4.640 0.005 0.000 0.199 250 D C -0.213 176.104 176.300 0.029 0.000 0.987 250 D CA 1.398 55.387 54.000 -0.019 0.000 0.858 250 D CB 0.185 40.965 40.800 -0.035 0.000 1.008 250 D HN 0.519 nan 8.370 nan 0.000 0.450 251 S N -0.614 115.062 115.700 -0.039 0.000 2.472 251 S HA 0.314 4.787 4.470 0.005 0.000 0.303 251 S C -1.030 173.549 174.600 -0.036 0.000 1.099 251 S CA -0.710 57.519 58.200 0.048 0.000 1.077 251 S CB 1.262 64.481 63.200 0.030 0.000 1.031 251 S HN 0.168 nan 8.310 nan 0.000 0.487 252 W N 2.307 123.605 121.300 -0.004 0.000 2.361 252 W HA 0.457 5.120 4.660 0.005 0.000 0.309 252 W C 0.960 177.477 176.519 -0.003 0.000 1.122 252 W CA -0.586 56.757 57.345 -0.004 0.000 1.208 252 W CB 0.776 30.234 29.460 -0.004 0.000 1.246 252 W HN 0.658 nan 8.180 nan 0.000 0.490 253 T N -1.471 113.171 114.554 0.146 0.000 2.912 253 T HA 0.308 4.661 4.350 0.005 0.000 0.280 253 T C 0.866 175.638 174.700 0.119 0.000 0.989 253 T CA -0.776 61.381 62.100 0.094 0.000 0.995 253 T CB 1.227 70.113 68.868 0.030 0.000 1.077 253 T HN 0.187 nan 8.240 nan 0.000 0.531 254 V N 1.615 121.577 119.914 0.079 0.000 2.287 254 V HA -0.204 3.919 4.120 0.005 0.000 0.248 254 V C 2.852 178.991 176.094 0.075 0.000 1.053 254 V CA 2.355 64.698 62.300 0.071 0.000 1.027 254 V CB -1.258 30.591 31.823 0.045 0.000 0.646 254 V HN 1.016 nan 8.190 nan 0.000 0.447 255 N N -0.084 118.649 118.700 0.056 0.000 2.043 255 N HA -0.235 4.507 4.740 0.005 0.000 0.193 255 N C 1.605 177.158 175.510 0.072 0.000 1.037 255 N CA 1.751 54.829 53.050 0.047 0.000 0.851 255 N CB -0.096 38.403 38.487 0.020 0.000 1.027 255 N HN 0.475 nan 8.380 nan 0.000 0.422 256 D N 1.083 121.531 120.400 0.080 0.000 2.116 256 D HA -0.163 4.479 4.640 0.005 0.000 0.193 256 D C 2.084 178.545 176.300 0.269 0.000 0.998 256 D CA 0.980 55.048 54.000 0.113 0.000 0.836 256 D CB -0.375 40.437 40.800 0.021 0.000 0.951 256 D HN 0.438 nan 8.370 nan 0.000 0.449 257 I N 0.962 121.715 120.570 0.304 0.000 2.264 257 I HA -0.299 3.873 4.170 0.005 0.000 0.248 257 I C 2.529 178.730 176.117 0.140 0.000 1.111 257 I CA 1.081 62.524 61.300 0.239 0.000 1.382 257 I CB -0.297 37.789 38.000 0.144 0.000 1.060 257 I HN 0.032 nan 8.210 nan 0.000 0.418 258 Q N 0.861 120.729 119.800 0.112 0.000 2.030 258 Q HA -0.233 4.110 4.340 0.005 0.000 0.204 258 Q C 2.260 178.321 176.000 0.101 0.000 0.986 258 Q CA 1.564 57.417 55.803 0.084 0.000 0.843 258 Q CB -0.170 28.607 28.738 0.065 0.000 0.904 258 Q HN 0.466 nan 8.270 nan 0.000 0.420 259 K N 0.379 120.847 120.400 0.113 0.000 2.097 259 K HA -0.164 4.158 4.320 0.005 0.000 0.206 259 K C 2.138 178.832 176.600 0.157 0.000 1.049 259 K CA 0.908 57.272 56.287 0.128 0.000 0.933 259 K CB -0.234 32.325 32.500 0.098 0.000 0.717 259 K HN 0.093 nan 8.250 nan 0.000 0.442 260 L N 1.095 122.429 121.223 0.185 0.000 1.989 260 L HA -0.187 4.156 4.340 0.005 0.000 0.211 260 L C 2.067 178.990 176.870 0.088 0.000 1.071 260 L CA 1.546 56.495 54.840 0.183 0.000 0.749 260 L CB -0.431 41.779 42.059 0.251 0.000 0.890 260 L HN -0.118 nan 8.230 nan 0.000 0.431 261 V N 0.326 120.280 119.914 0.066 0.000 2.255 261 V HA -0.240 3.882 4.120 0.005 0.000 0.247 261 V C 2.643 178.759 176.094 0.036 0.000 1.051 261 V CA 1.936 64.251 62.300 0.026 0.000 1.018 261 V CB -1.715 30.122 31.823 0.024 0.000 0.641 261 V HN 0.659 nan 8.190 nan 0.000 0.445 262 G N -0.676 108.176 108.800 0.086 0.000 2.440 262 G HA2 -0.328 3.635 3.960 0.005 0.000 0.218 262 G HA3 -0.328 3.635 3.960 0.005 0.000 0.218 262 G C 1.662 176.621 174.900 0.097 0.000 1.154 262 G CA 1.180 46.361 45.100 0.134 0.000 0.767 262 G HN 0.498 nan 8.290 nan 0.000 0.552 263 K N -0.154 120.310 120.400 0.108 0.000 2.057 263 K HA 0.111 4.434 4.320 0.005 0.000 0.206 263 K C 2.537 179.076 176.600 -0.102 0.000 1.050 263 K CA 0.637 56.903 56.287 -0.034 0.000 0.935 263 K CB -0.251 32.323 32.500 0.124 0.000 0.715 263 K HN 0.315 nan 8.250 nan 0.000 0.439 264 L N 0.940 122.130 121.223 -0.055 0.000 2.017 264 L HA -0.219 4.124 4.340 0.005 0.000 0.208 264 L C 2.301 179.082 176.870 -0.148 0.000 1.073 264 L CA 1.434 56.214 54.840 -0.100 0.000 0.745 264 L CB -0.643 41.369 42.059 -0.078 0.000 0.894 264 L HN 0.331 nan 8.230 nan 0.000 0.432 265 N N -0.521 118.109 118.700 -0.116 0.000 2.272 265 N HA -0.269 4.474 4.740 0.005 0.000 0.185 265 N C 1.563 176.950 175.510 -0.205 0.000 1.014 265 N CA 1.362 54.336 53.050 -0.126 0.000 0.870 265 N CB -0.188 38.263 38.487 -0.060 0.000 0.975 265 N HN 0.420 nan 8.380 nan 0.000 0.433 266 W N 0.804 121.777 121.300 -0.545 0.000 2.444 266 W HA 0.208 4.871 4.660 0.006 0.000 0.308 266 W C 2.158 178.327 176.519 -0.583 0.000 1.183 266 W CA 1.690 58.563 57.345 -0.786 0.000 1.340 266 W CB -0.867 27.609 29.460 -1.640 0.000 1.138 266 W HN 0.056 nan 8.180 nan 0.000 0.510 267 A N 0.516 122.919 122.820 -0.694 0.000 2.070 267 A HA -0.169 4.154 4.320 0.005 0.000 0.220 267 A C 2.040 179.359 177.584 -0.441 0.000 1.159 267 A CA 2.215 53.810 52.037 -0.738 0.000 0.656 267 A CB -1.408 17.341 19.000 -0.418 0.000 0.800 267 A HN 0.435 nan 8.150 nan 0.000 0.453 268 S N 0.581 116.070 115.700 -0.352 0.000 2.442 268 S HA -0.270 4.202 4.470 0.005 0.000 0.236 268 S C 1.921 176.357 174.600 -0.273 0.000 1.007 268 S CA 1.182 59.240 58.200 -0.237 0.000 0.965 268 S CB -0.617 62.471 63.200 -0.186 0.000 0.773 268 S HN 0.867 nan 8.310 nan 0.000 0.504 269 Q N 0.890 120.436 119.800 -0.424 0.000 2.230 269 Q HA 0.034 4.377 4.340 0.005 0.000 0.202 269 Q C 2.054 177.811 176.000 -0.404 0.000 0.963 269 Q CA 1.196 56.740 55.803 -0.432 0.000 0.866 269 Q CB -0.504 27.853 28.738 -0.635 0.000 0.931 269 Q HN 0.631 nan 8.270 nan 0.000 0.452 270 I N -0.714 119.582 120.570 -0.457 0.000 2.512 270 I HA -0.044 4.129 4.170 0.005 0.000 0.247 270 I C 0.223 176.089 176.117 -0.418 0.000 1.094 270 I CA 0.310 61.358 61.300 -0.421 0.000 1.427 270 I CB 0.271 37.995 38.000 -0.460 0.000 1.149 270 I HN 0.029 nan 8.210 nan 0.000 0.438 271 Y N 2.581 122.706 120.300 -0.292 0.000 2.593 271 Y HA 0.277 4.830 4.550 0.004 0.000 0.331 271 Y C -1.650 174.126 175.900 -0.206 0.000 0.986 271 Y CA -2.907 55.058 58.100 -0.225 0.000 1.262 271 Y CB -0.095 38.236 38.460 -0.215 0.000 1.098 271 Y HN 0.029 nan 8.280 nan 0.000 0.506 272 P HA -0.078 nan 4.420 nan 0.000 0.230 272 P C 1.380 178.647 177.300 -0.055 0.000 1.158 272 P CA 1.039 64.092 63.100 -0.079 0.000 0.769 272 P CB 0.373 32.022 31.700 -0.085 0.000 0.807 273 G N 0.281 109.062 108.800 -0.031 0.000 2.625 273 G HA2 -0.054 3.909 3.960 0.005 0.000 0.214 273 G HA3 -0.054 3.909 3.960 0.005 0.000 0.214 273 G C 0.818 175.689 174.900 -0.048 0.000 1.132 273 G CA -0.179 44.902 45.100 -0.033 0.000 0.782 273 G HN 0.263 nan 8.290 nan 0.000 0.538 274 I N 0.903 121.437 120.570 -0.060 0.000 2.556 274 I HA 0.160 4.333 4.170 0.005 0.000 0.284 274 I C 0.070 176.139 176.117 -0.080 0.000 1.114 274 I CA 0.336 61.585 61.300 -0.086 0.000 1.418 274 I CB 0.910 38.841 38.000 -0.115 0.000 1.394 274 I HN -0.038 nan 8.210 nan 0.000 0.552 275 K N 4.895 125.248 120.400 -0.077 0.000 2.316 275 K HA 0.473 4.796 4.320 0.005 0.000 0.251 275 K C -0.004 176.552 176.600 -0.074 0.000 0.934 275 K CA -0.695 55.550 56.287 -0.069 0.000 0.802 275 K CB 2.875 35.338 32.500 -0.060 0.000 1.171 275 K HN 0.316 nan 8.250 nan 0.000 0.426 276 V N 1.624 121.498 119.914 -0.066 0.000 3.455 276 V HA -0.027 4.095 4.120 0.005 0.000 0.250 276 V C 2.033 178.092 176.094 -0.058 0.000 1.230 276 V CA 0.295 62.556 62.300 -0.065 0.000 1.105 276 V CB -0.114 31.676 31.823 -0.055 0.000 0.850 276 V HN 0.825 nan 8.190 nan 0.000 0.461 277 R N 0.808 121.277 120.500 -0.051 0.000 2.290 277 R HA -0.376 3.967 4.340 0.005 0.000 0.232 277 R C 2.229 178.500 176.300 -0.047 0.000 1.110 277 R CA 2.902 58.976 56.100 -0.044 0.000 0.871 277 R CB -0.445 29.830 30.300 -0.042 0.000 0.964 277 R HN 0.402 nan 8.270 nan 0.000 0.410 278 Q N 0.156 119.923 119.800 -0.056 0.000 2.152 278 Q HA -0.160 4.182 4.340 0.005 0.000 0.206 278 Q C 2.316 178.273 176.000 -0.071 0.000 0.985 278 Q CA 1.797 57.563 55.803 -0.062 0.000 0.863 278 Q CB -0.265 28.430 28.738 -0.072 0.000 0.904 278 Q HN 0.551 nan 8.270 nan 0.000 0.422 279 L N -0.863 120.311 121.223 -0.082 0.000 2.056 279 L HA -0.179 4.164 4.340 0.005 0.000 0.207 279 L C 2.652 179.491 176.870 -0.053 0.000 1.078 279 L CA 0.780 55.568 54.840 -0.088 0.000 0.749 279 L CB -0.541 41.457 42.059 -0.102 0.000 0.901 279 L HN 0.213 nan 8.230 nan 0.000 0.433 280 C N 0.115 119.390 119.300 -0.041 0.000 2.422 280 C HA -0.144 4.319 4.460 0.005 0.000 0.279 280 C C 2.800 177.778 174.990 -0.021 0.000 1.305 280 C CA 0.727 59.731 59.018 -0.024 0.000 1.757 280 C CB -0.725 27.002 27.740 -0.021 0.000 1.962 280 C HN 0.409 nan 8.230 nan 0.000 0.499 281 K N 0.464 120.847 120.400 -0.029 0.000 2.097 281 K HA -0.095 4.228 4.320 0.005 0.000 0.206 281 K C 1.695 178.282 176.600 -0.022 0.000 1.049 281 K CA 1.126 57.398 56.287 -0.025 0.000 0.933 281 K CB -0.285 32.197 32.500 -0.030 0.000 0.717 281 K HN 0.512 nan 8.250 nan 0.000 0.442 282 L N 0.558 121.764 121.223 -0.029 0.000 2.362 282 L HA -0.130 4.213 4.340 0.005 0.000 0.219 282 L C 1.600 178.467 176.870 -0.006 0.000 1.134 282 L CA 0.262 55.088 54.840 -0.022 0.000 0.807 282 L CB -0.084 41.952 42.059 -0.038 0.000 0.927 282 L HN 0.103 nan 8.230 nan 0.000 0.447 283 L N -0.536 120.684 121.223 -0.005 0.000 2.592 283 L HA 0.132 4.475 4.340 0.005 0.000 0.227 283 L C 1.032 177.905 176.870 0.005 0.000 1.127 283 L CA 0.505 55.348 54.840 0.006 0.000 0.884 283 L CB -0.377 41.687 42.059 0.009 0.000 1.065 283 L HN 0.019 nan 8.230 nan 0.000 0.457 284 R N 0.403 120.903 120.500 -0.000 0.000 2.421 284 R HA 0.439 4.782 4.340 0.005 0.000 0.305 284 R C 0.375 176.676 176.300 0.003 0.000 1.039 284 R CA 0.588 56.688 56.100 -0.000 0.000 1.003 284 R CB -0.118 30.180 30.300 -0.004 0.000 0.959 284 R HN 0.268 nan 8.270 nan 0.000 0.427 285 G N 1.469 110.271 108.800 0.004 0.000 2.674 285 G HA2 -0.215 3.748 3.960 0.005 0.000 0.686 285 G HA3 -0.215 3.748 3.960 0.005 0.000 0.686 285 G C -0.068 174.837 174.900 0.008 0.000 1.195 285 G CA -0.642 44.461 45.100 0.005 0.000 0.776 285 G HN 0.545 nan 8.290 nan 0.000 0.654 286 T N 0.300 114.859 114.554 0.007 0.000 4.475 286 T HA 0.400 4.753 4.350 0.005 0.000 0.254 286 T C 0.776 175.482 174.700 0.009 0.000 1.160 286 T CA 0.107 62.212 62.100 0.008 0.000 1.091 286 T CB -0.099 68.773 68.868 0.007 0.000 1.377 286 T HN 0.645 nan 8.240 nan 0.000 1.057 287 K N 1.249 121.656 120.400 0.011 0.000 2.180 287 K HA 0.517 4.839 4.320 0.005 0.000 0.251 287 K C 0.703 177.311 176.600 0.013 0.000 1.014 287 K CA -0.604 55.690 56.287 0.013 0.000 0.913 287 K CB 0.567 33.076 32.500 0.016 0.000 1.008 287 K HN 0.571 nan 8.250 nan 0.000 0.490 288 A N 1.841 124.668 122.820 0.012 0.000 2.477 288 A HA 0.006 4.328 4.320 0.005 0.000 0.246 288 A C 1.143 178.735 177.584 0.014 0.000 1.078 288 A CA -0.309 51.734 52.037 0.011 0.000 0.770 288 A CB 0.151 19.157 19.000 0.009 0.000 1.011 288 A HN 0.712 nan 8.150 nan 0.000 0.494 289 L N 2.628 123.859 121.223 0.013 0.000 2.043 289 L HA -0.172 4.171 4.340 0.005 0.000 0.212 289 L C 2.738 179.617 176.870 0.016 0.000 1.075 289 L CA 2.969 57.818 54.840 0.015 0.000 0.752 289 L CB -0.612 41.453 42.059 0.009 0.000 0.891 289 L HN 0.911 nan 8.230 nan 0.000 0.432 290 T N -3.606 110.955 114.554 0.010 0.000 3.113 290 T HA -0.045 4.308 4.350 0.005 0.000 0.256 290 T C 0.863 175.572 174.700 0.014 0.000 1.131 290 T CA -0.234 61.871 62.100 0.008 0.000 1.074 290 T CB -0.481 68.388 68.868 0.001 0.000 0.944 290 T HN 0.373 nan 8.240 nan 0.000 0.516 291 E N 1.619 121.830 120.200 0.019 0.000 2.415 291 E HA 0.179 4.532 4.350 0.005 0.000 0.263 291 E C -0.757 175.864 176.600 0.035 0.000 0.995 291 E CA -0.348 56.066 56.400 0.023 0.000 0.915 291 E CB 0.592 30.305 29.700 0.022 0.000 0.951 291 E HN 0.106 nan 8.360 nan 0.000 0.449 292 V N 6.414 126.350 119.914 0.036 0.000 2.488 292 V HA 0.118 4.241 4.120 0.005 0.000 0.277 292 V C 0.195 176.326 176.094 0.061 0.000 1.046 292 V CA -0.319 62.014 62.300 0.055 0.000 0.986 292 V CB 0.872 32.723 31.823 0.046 0.000 0.989 292 V HN 0.544 nan 8.190 nan 0.000 0.475 293 I N 7.071 127.693 120.570 0.087 0.000 2.354 293 I HA 0.416 4.589 4.170 0.005 0.000 0.286 293 I C -2.418 173.743 176.117 0.073 0.000 1.007 293 I CA -2.783 58.557 61.300 0.068 0.000 1.167 293 I CB 1.398 39.434 38.000 0.059 0.000 1.320 293 I HN 0.407 nan 8.210 nan 0.000 0.458 294 P HA 0.264 nan 4.420 nan 0.000 0.276 294 P C -0.672 176.625 177.300 -0.006 0.000 1.230 294 P CA -0.411 62.709 63.100 0.035 0.000 0.776 294 P CB 0.629 32.343 31.700 0.024 0.000 0.888 295 L N 2.632 123.830 121.223 -0.041 0.000 2.331 295 L HA 0.309 4.651 4.340 0.005 0.000 0.278 295 L C 1.220 178.046 176.870 -0.072 0.000 1.106 295 L CA 0.069 54.849 54.840 -0.100 0.000 0.824 295 L CB -0.110 41.825 42.059 -0.207 0.000 1.142 295 L HN 0.389 nan 8.230 nan 0.000 0.443 296 T N -1.618 112.895 114.554 -0.068 0.000 2.856 296 T HA 0.115 4.467 4.350 0.005 0.000 0.306 296 T C 1.008 175.672 174.700 -0.061 0.000 1.062 296 T CA -0.571 61.498 62.100 -0.052 0.000 1.083 296 T CB 0.697 69.538 68.868 -0.046 0.000 0.984 296 T HN 0.684 nan 8.240 nan 0.000 0.542 297 E N 0.876 121.048 120.200 -0.047 0.000 2.130 297 E HA -0.220 4.132 4.350 0.005 0.000 0.196 297 E C 2.003 178.569 176.600 -0.056 0.000 0.998 297 E CA 1.704 58.075 56.400 -0.047 0.000 0.806 297 E CB -0.080 29.599 29.700 -0.034 0.000 0.738 297 E HN 0.760 nan 8.360 nan 0.000 0.459 298 E N 0.414 120.582 120.200 -0.053 0.000 2.110 298 E HA -0.172 4.181 4.350 0.005 0.000 0.193 298 E C 1.795 178.349 176.600 -0.075 0.000 0.988 298 E CA 1.226 57.592 56.400 -0.056 0.000 0.804 298 E CB -0.184 29.487 29.700 -0.048 0.000 0.745 298 E HN 0.297 nan 8.360 nan 0.000 0.458 299 A N 0.872 123.637 122.820 -0.091 0.000 1.897 299 A HA -0.143 4.180 4.320 0.005 0.000 0.215 299 A C 2.006 179.494 177.584 -0.160 0.000 1.181 299 A CA 1.027 52.987 52.037 -0.128 0.000 0.620 299 A CB -0.242 18.673 19.000 -0.141 0.000 0.821 299 A HN 0.036 nan 8.150 nan 0.000 0.443 300 E N -0.078 120.035 120.200 -0.144 0.000 2.058 300 E HA -0.182 4.171 4.350 0.005 0.000 0.194 300 E C 1.950 178.481 176.600 -0.114 0.000 0.997 300 E CA 1.118 57.431 56.400 -0.145 0.000 0.801 300 E CB -0.400 29.241 29.700 -0.098 0.000 0.746 300 E HN 0.431 nan 8.360 nan 0.000 0.450 301 L N 1.188 122.359 121.223 -0.086 0.000 2.046 301 L HA -0.141 4.202 4.340 0.005 0.000 0.208 301 L C 2.397 179.221 176.870 -0.077 0.000 1.077 301 L CA 1.508 56.307 54.840 -0.069 0.000 0.747 301 L CB -0.973 41.054 42.059 -0.053 0.000 0.896 301 L HN 0.203 nan 8.230 nan 0.000 0.432 302 E N -0.195 119.951 120.200 -0.089 0.000 2.085 302 E HA -0.245 4.108 4.350 0.005 0.000 0.194 302 E C 2.389 178.926 176.600 -0.106 0.000 0.994 302 E CA 1.136 57.481 56.400 -0.091 0.000 0.801 302 E CB -0.128 29.514 29.700 -0.096 0.000 0.743 302 E HN 0.443 nan 8.360 nan 0.000 0.453 303 L N 0.271 121.412 121.223 -0.137 0.000 2.017 303 L HA -0.174 4.168 4.340 0.005 0.000 0.208 303 L C 2.543 179.353 176.870 -0.101 0.000 1.073 303 L CA 1.371 56.121 54.840 -0.149 0.000 0.745 303 L CB -0.461 41.458 42.059 -0.234 0.000 0.894 303 L HN 0.261 nan 8.230 nan 0.000 0.432 304 A N -0.263 122.505 122.820 -0.086 0.000 1.892 304 A HA -0.278 4.045 4.320 0.005 0.000 0.218 304 A C 2.045 179.596 177.584 -0.056 0.000 1.188 304 A CA 2.035 54.038 52.037 -0.057 0.000 0.631 304 A CB -0.573 18.399 19.000 -0.048 0.000 0.822 304 A HN 0.574 nan 8.150 nan 0.000 0.447 305 E N -0.281 119.882 120.200 -0.063 0.000 2.051 305 E HA -0.178 4.174 4.350 0.005 0.000 0.192 305 E C 1.819 178.372 176.600 -0.078 0.000 0.991 305 E CA 1.080 57.444 56.400 -0.061 0.000 0.799 305 E CB -0.300 29.366 29.700 -0.057 0.000 0.748 305 E HN 0.573 nan 8.360 nan 0.000 0.449 306 N N 1.067 119.711 118.700 -0.092 0.000 2.137 306 N HA -0.170 4.572 4.740 0.005 0.000 0.190 306 N C 1.757 177.185 175.510 -0.136 0.000 1.017 306 N CA 1.033 54.011 53.050 -0.120 0.000 0.859 306 N CB -0.278 38.140 38.487 -0.116 0.000 1.002 306 N HN 0.190 nan 8.380 nan 0.000 0.428 307 R N 0.855 121.297 120.500 -0.097 0.000 2.073 307 R HA -0.019 4.323 4.340 0.005 0.000 0.234 307 R C 1.903 178.147 176.300 -0.093 0.000 1.134 307 R CA 0.764 56.814 56.100 -0.083 0.000 0.952 307 R CB -0.127 30.149 30.300 -0.039 0.000 0.850 307 R HN 0.251 nan 8.270 nan 0.000 0.433 308 E N 0.939 121.095 120.200 -0.073 0.000 2.085 308 E HA -0.178 4.175 4.350 0.005 0.000 0.194 308 E C 2.078 178.630 176.600 -0.080 0.000 0.994 308 E CA 1.193 57.559 56.400 -0.057 0.000 0.801 308 E CB -0.148 29.530 29.700 -0.036 0.000 0.743 308 E HN 0.362 nan 8.360 nan 0.000 0.453 309 I N 0.849 121.350 120.570 -0.115 0.000 2.226 309 I HA -0.273 3.900 4.170 0.005 0.000 0.245 309 I C 2.355 178.278 176.117 -0.323 0.000 1.100 309 I CA 0.935 62.150 61.300 -0.141 0.000 1.374 309 I CB -0.277 37.639 38.000 -0.139 0.000 1.057 309 I HN 0.044 nan 8.210 nan 0.000 0.413 310 L N 0.377 121.327 121.223 -0.454 0.000 2.465 310 L HA -0.097 4.246 4.340 0.005 0.000 0.224 310 L C 2.235 178.943 176.870 -0.270 0.000 1.145 310 L CA 0.715 55.177 54.840 -0.631 0.000 0.834 310 L CB -0.549 41.236 42.059 -0.455 0.000 0.944 310 L HN 0.194 nan 8.230 nan 0.000 0.451 311 K N 0.351 120.669 120.400 -0.137 0.000 2.442 311 K HA -0.065 4.258 4.320 0.005 0.000 0.199 311 K C 0.176 176.787 176.600 0.019 0.000 1.044 311 K CA 0.894 57.158 56.287 -0.039 0.000 0.941 311 K CB 0.126 32.616 32.500 -0.017 0.000 0.759 311 K HN 0.422 nan 8.250 nan 0.000 0.472 312 E N -0.632 119.598 120.200 0.050 0.000 2.408 312 E HA 0.264 4.617 4.350 0.005 0.000 0.275 312 E C -2.773 173.956 176.600 0.216 0.000 0.935 312 E CA -2.352 54.120 56.400 0.120 0.000 0.775 312 E CB 2.379 32.156 29.700 0.128 0.000 1.277 312 E HN -0.203 nan 8.360 nan 0.000 0.455 313 P HA -0.024 nan 4.420 nan 0.000 0.269 313 P C -0.604 176.689 177.300 -0.010 0.000 1.209 313 P CA -0.271 62.917 63.100 0.148 0.000 0.776 313 P CB 0.501 32.268 31.700 0.112 0.000 0.876 314 V N 4.927 124.664 119.914 -0.295 0.000 2.557 314 V HA -0.075 4.047 4.120 0.005 0.000 0.301 314 V C 0.256 176.215 176.094 -0.225 0.000 1.026 314 V CA 0.387 62.381 62.300 -0.509 0.000 1.137 314 V CB -0.960 30.426 31.823 -0.729 0.000 0.917 314 V HN 0.494 nan 8.190 nan 0.000 0.484 315 H N 5.341 124.314 119.070 -0.161 0.000 2.871 315 H HA 0.426 4.985 4.556 0.005 0.000 0.355 315 H C 1.370 176.555 175.328 -0.238 0.000 1.092 315 H CA 0.243 56.208 56.048 -0.138 0.000 1.420 315 H CB 0.706 30.430 29.762 -0.064 0.000 1.400 315 H HN 1.077 nan 8.280 nan 0.000 0.604 316 G N 0.917 109.553 108.800 -0.275 0.000 2.194 316 G HA2 -0.313 3.650 3.960 0.005 0.000 0.236 316 G HA3 -0.313 3.650 3.960 0.005 0.000 0.236 316 G C 0.289 174.593 174.900 -0.994 0.000 0.987 316 G CA 0.064 44.765 45.100 -0.664 0.000 0.635 316 G HN 0.744 nan 8.290 nan 0.000 0.520 317 V N -0.400 119.157 119.914 -0.595 0.000 2.377 317 V HA 0.606 4.729 4.120 0.005 0.000 0.254 317 V C -0.113 175.791 176.094 -0.316 0.000 1.060 317 V CA -1.000 61.098 62.300 -0.336 0.000 1.068 317 V CB -0.923 30.835 31.823 -0.107 0.000 1.113 317 V HN 0.274 nan 8.190 nan 0.000 0.484 318 Y N 4.396 124.749 120.300 0.087 0.000 2.352 318 Y HA 0.510 5.063 4.550 0.005 0.000 0.339 318 Y C -0.062 175.911 175.900 0.122 0.000 0.992 318 Y CA -1.956 56.209 58.100 0.109 0.000 1.100 318 Y CB 1.216 39.712 38.460 0.060 0.000 1.192 318 Y HN 0.708 nan 8.280 nan 0.000 0.458 319 Y N 3.274 123.724 120.300 0.249 0.000 2.511 319 Y HA 0.245 4.797 4.550 0.004 0.000 0.332 319 Y C -0.264 175.684 175.900 0.081 0.000 1.177 319 Y CA -0.222 57.956 58.100 0.131 0.000 1.422 319 Y CB 0.560 39.180 38.460 0.266 0.000 1.271 319 Y HN 0.597 nan 8.280 nan 0.000 0.550 320 D N 7.918 127.790 120.400 -0.880 0.000 2.471 320 D HA 0.313 4.956 4.640 0.005 0.000 0.245 320 D C -2.262 173.383 176.300 -1.092 0.000 1.116 320 D CA -2.519 51.055 54.000 -0.711 0.000 0.853 320 D CB 2.120 42.715 40.800 -0.343 0.000 1.123 320 D HN 0.302 nan 8.370 nan 0.000 0.540 321 P HA -0.138 nan 4.420 nan 0.000 0.215 321 P C 1.171 178.336 177.300 -0.226 0.000 1.153 321 P CA 1.194 64.060 63.100 -0.390 0.000 0.853 321 P CB 0.173 31.821 31.700 -0.088 0.000 0.788 322 S N -2.480 113.097 115.700 -0.205 0.000 2.603 322 S HA 0.013 4.486 4.470 0.005 0.000 0.229 322 S C 0.757 175.271 174.600 -0.144 0.000 0.972 322 S CA 0.513 58.633 58.200 -0.134 0.000 0.935 322 S CB -0.713 62.424 63.200 -0.105 0.000 0.769 322 S HN -0.068 nan 8.310 nan 0.000 0.536 323 K N 2.177 122.455 120.400 -0.204 0.000 2.259 323 K HA 0.433 4.756 4.320 0.005 0.000 0.249 323 K C -0.942 175.558 176.600 -0.166 0.000 0.942 323 K CA -0.745 55.434 56.287 -0.178 0.000 0.816 323 K CB 0.905 33.288 32.500 -0.196 0.000 1.155 323 K HN 0.143 nan 8.250 nan 0.000 0.428 324 D N 1.388 121.698 120.400 -0.151 0.000 2.399 324 D HA 0.023 4.665 4.640 0.005 0.000 0.241 324 D C -0.081 176.080 176.300 -0.230 0.000 1.133 324 D CA -0.285 53.618 54.000 -0.161 0.000 0.890 324 D CB 0.813 41.521 40.800 -0.153 0.000 1.201 324 D HN 0.101 nan 8.370 nan 0.000 0.432 325 L N 3.124 124.191 121.223 -0.259 0.000 2.259 325 L HA 0.294 4.636 4.340 0.005 0.000 0.288 325 L C -0.382 176.213 176.870 -0.458 0.000 1.051 325 L CA -0.173 54.434 54.840 -0.389 0.000 0.824 325 L CB 0.134 41.944 42.059 -0.415 0.000 1.206 325 L HN 0.242 nan 8.230 nan 0.000 0.429 326 I N 4.130 124.343 120.570 -0.596 0.000 2.440 326 I HA 0.567 4.740 4.170 0.005 0.000 0.294 326 I C 0.247 175.944 176.117 -0.700 0.000 0.995 326 I CA -0.451 60.443 61.300 -0.677 0.000 1.306 326 I CB 1.483 38.960 38.000 -0.871 0.000 1.407 326 I HN 0.669 nan 8.210 nan 0.000 0.501 327 A N 5.951 128.432 122.820 -0.566 0.000 2.335 327 A HA 0.604 4.926 4.320 0.005 0.000 0.304 327 A C -0.698 176.770 177.584 -0.194 0.000 1.118 327 A CA -0.564 51.188 52.037 -0.475 0.000 0.757 327 A CB 0.898 19.289 19.000 -1.015 0.000 1.188 327 A HN 0.744 nan 8.150 nan 0.000 0.460 328 E N 1.897 122.125 120.200 0.046 0.000 2.199 328 E HA 0.608 4.961 4.350 0.005 0.000 0.269 328 E C -1.109 175.591 176.600 0.166 0.000 0.899 328 E CA -0.428 56.053 56.400 0.136 0.000 0.772 328 E CB 2.174 32.011 29.700 0.227 0.000 1.155 328 E HN 0.644 nan 8.360 nan 0.000 0.408 329 I N 1.957 122.635 120.570 0.180 0.000 2.646 329 I HA 0.299 4.471 4.170 0.005 0.000 0.299 329 I C -0.747 175.518 176.117 0.247 0.000 1.036 329 I CA -0.945 60.501 61.300 0.243 0.000 1.074 329 I CB 1.957 40.107 38.000 0.250 0.000 1.258 329 I HN 0.334 nan 8.210 nan 0.000 0.430 330 Q N 3.675 123.645 119.800 0.284 0.000 2.323 330 Q HA 0.365 4.707 4.340 0.005 0.000 0.271 330 Q C -0.912 175.222 176.000 0.223 0.000 1.048 330 Q CA -0.791 55.147 55.803 0.225 0.000 0.792 330 Q CB 2.650 31.478 28.738 0.150 0.000 1.280 330 Q HN 0.338 nan 8.270 nan 0.000 0.441 331 K N 1.925 122.359 120.400 0.056 0.000 2.312 331 K HA 0.111 4.433 4.320 0.005 0.000 0.287 331 K C -0.009 176.373 176.600 -0.365 0.000 1.062 331 K CA -0.033 55.957 56.287 -0.495 0.000 0.934 331 K CB 0.684 32.843 32.500 -0.569 0.000 1.027 331 K HN 0.559 nan 8.250 nan 0.000 0.478 332 Q N 2.396 121.937 119.800 -0.433 0.000 2.319 332 Q HA 0.149 4.492 4.340 0.005 0.000 0.202 332 Q C 0.563 176.403 176.000 -0.268 0.000 0.896 332 Q CA 0.494 56.149 55.803 -0.247 0.000 0.942 332 Q CB 0.967 29.620 28.738 -0.142 0.000 1.083 332 Q HN 1.009 nan 8.270 nan 0.000 0.510 333 G N 2.244 110.803 108.800 -0.402 0.000 2.712 333 G HA2 -0.268 3.695 3.960 0.005 0.000 0.683 333 G HA3 -0.268 3.695 3.960 0.005 0.000 0.683 333 G C -0.118 174.642 174.900 -0.232 0.000 1.320 333 G CA -0.166 44.763 45.100 -0.285 0.000 0.847 333 G HN 0.350 nan 8.290 nan 0.000 0.553 334 Q N -1.285 118.428 119.800 -0.144 0.000 2.407 334 Q HA -0.135 4.208 4.340 0.005 0.000 0.277 334 Q C 1.425 177.385 176.000 -0.066 0.000 1.161 334 Q CA 2.588 58.340 55.803 -0.085 0.000 0.924 334 Q CB -1.952 26.746 28.738 -0.067 0.000 1.318 334 Q HN 3.084 nan 8.270 nan 0.000 0.513 335 G N -0.568 108.182 108.800 -0.083 0.000 2.136 335 G HA2 -0.305 3.658 3.960 0.005 0.000 0.242 335 G HA3 -0.305 3.658 3.960 0.005 0.000 0.242 335 G C -0.180 174.740 174.900 0.034 0.000 0.989 335 G CA 0.417 45.550 45.100 0.054 0.000 0.682 335 G HN 0.583 nan 8.290 nan 0.000 0.522 336 Q N -1.329 118.340 119.800 -0.219 0.000 2.274 336 Q HA 0.672 5.015 4.340 0.005 0.000 0.260 336 Q C -0.780 175.006 176.000 -0.357 0.000 0.974 336 Q CA -0.668 55.065 55.803 -0.116 0.000 0.876 336 Q CB 1.428 30.113 28.738 -0.088 0.000 1.297 336 Q HN 0.373 nan 8.270 nan 0.000 0.446 337 W N 0.406 121.810 121.300 0.173 0.000 3.032 337 W HA 0.449 5.111 4.660 0.004 0.000 0.335 337 W C -0.712 175.901 176.519 0.157 0.000 1.154 337 W CA -0.616 56.844 57.345 0.191 0.000 1.204 337 W CB 1.976 31.603 29.460 0.279 0.000 1.416 337 W HN 0.466 nan 8.180 nan 0.000 0.521 338 T N -0.052 114.692 114.554 0.317 0.000 2.841 338 T HA 0.697 5.050 4.350 0.005 0.000 0.285 338 T C -1.209 173.550 174.700 0.097 0.000 0.991 338 T CA -0.701 61.450 62.100 0.085 0.000 0.966 338 T CB 0.882 69.731 68.868 -0.030 0.000 0.962 338 T HN 0.379 nan 8.240 nan 0.000 0.438 339 Y N 0.629 120.949 120.300 0.033 0.000 2.562 339 Y HA 0.870 5.422 4.550 0.004 0.000 0.343 339 Y C -0.961 174.912 175.900 -0.044 0.000 1.025 339 Y CA -1.513 56.593 58.100 0.010 0.000 1.082 339 Y CB 1.632 40.123 38.460 0.053 0.000 1.264 339 Y HN 0.542 nan 8.280 nan 0.000 0.478 340 Q N 2.437 122.359 119.800 0.203 0.000 2.271 340 Q HA 0.555 4.897 4.340 0.005 0.000 0.268 340 Q C -1.545 174.604 176.000 0.248 0.000 1.021 340 Q CA -0.460 55.448 55.803 0.175 0.000 0.802 340 Q CB 2.857 31.658 28.738 0.104 0.000 1.282 340 Q HN 0.782 nan 8.270 nan 0.000 0.431 341 I N 4.108 124.801 120.570 0.204 0.000 2.312 341 I HA 0.506 4.679 4.170 0.005 0.000 0.290 341 I C -0.914 175.231 176.117 0.046 0.000 1.008 341 I CA -0.937 60.371 61.300 0.014 0.000 1.226 341 I CB 0.229 38.208 38.000 -0.035 0.000 1.371 341 I HN 0.643 nan 8.210 nan 0.000 0.468 342 Y N 3.616 123.824 120.300 -0.153 0.000 2.655 342 Y HA 0.512 5.065 4.550 0.004 0.000 0.336 342 Y C -0.140 175.654 175.900 -0.177 0.000 1.154 342 Y CA -0.944 57.076 58.100 -0.134 0.000 1.055 342 Y CB 1.100 39.520 38.460 -0.068 0.000 1.295 342 Y HN 0.429 nan 8.280 nan 0.000 0.465 343 Q N 0.066 119.790 119.800 -0.127 0.000 2.619 343 Q HA 0.185 4.528 4.340 0.005 0.000 0.230 343 Q C -0.444 175.543 176.000 -0.022 0.000 0.871 343 Q CA 0.031 55.715 55.803 -0.198 0.000 0.934 343 Q CB 1.107 29.747 28.738 -0.164 0.000 1.183 343 Q HN 0.750 nan 8.270 nan 0.000 0.631 344 E N 1.831 122.086 120.200 0.092 0.000 2.191 344 E HA 0.261 4.614 4.350 0.005 0.000 0.278 344 E C -2.545 174.117 176.600 0.104 0.000 0.972 344 E CA -2.642 53.799 56.400 0.067 0.000 0.804 344 E CB 1.413 31.113 29.700 0.000 0.000 1.110 344 E HN -0.172 nan 8.360 nan 0.000 0.394 345 P HA -0.111 nan 4.420 nan 0.000 0.263 345 P C -0.609 176.311 177.300 -0.633 0.000 1.175 345 P CA 0.586 63.309 63.100 -0.627 0.000 0.761 345 P CB 0.063 31.272 31.700 -0.817 0.000 0.794 346 F N 0.572 120.344 119.950 -0.296 0.000 2.691 346 F HA -0.279 4.250 4.527 0.004 0.000 0.487 346 F C 0.767 176.472 175.800 -0.159 0.000 0.547 346 F CA 1.034 58.908 58.000 -0.210 0.000 0.988 346 F CB -2.096 36.786 39.000 -0.197 0.000 1.675 346 F HN 0.368 nan 8.300 nan 0.000 0.269 347 K N 1.885 122.295 120.400 0.015 0.000 2.333 347 K HA 0.210 4.533 4.320 0.005 0.000 0.241 347 K C -0.150 176.500 176.600 0.083 0.000 1.193 347 K CA -0.342 55.956 56.287 0.018 0.000 1.142 347 K CB -0.166 32.336 32.500 0.002 0.000 1.731 347 K HN 0.096 nan 8.250 nan 0.000 0.344 348 N N 2.126 120.881 118.700 0.092 0.000 2.452 348 N HA 0.043 4.786 4.740 0.005 0.000 0.266 348 N C 1.079 176.677 175.510 0.146 0.000 1.175 348 N CA 0.013 53.162 53.050 0.165 0.000 0.945 348 N CB 0.813 39.395 38.487 0.159 0.000 1.063 348 N HN 0.286 nan 8.380 nan 0.000 0.472 349 L N 0.840 122.161 121.223 0.164 0.000 2.313 349 L HA 0.100 4.442 4.340 0.005 0.000 0.214 349 L C 0.931 177.989 176.870 0.314 0.000 1.119 349 L CA 0.780 55.763 54.840 0.237 0.000 0.809 349 L CB -0.099 42.088 42.059 0.214 0.000 0.933 349 L HN 0.500 nan 8.230 nan 0.000 0.449 350 K N -0.213 120.347 120.400 0.267 0.000 2.597 350 K HA 0.379 4.701 4.320 0.005 0.000 0.282 350 K C -1.393 175.322 176.600 0.192 0.000 0.975 350 K CA -0.513 55.929 56.287 0.257 0.000 0.867 350 K CB 2.093 34.808 32.500 0.358 0.000 1.465 350 K HN -0.084 nan 8.250 nan 0.000 0.417 351 T N -0.588 114.034 114.554 0.113 0.000 2.952 351 T HA 0.798 5.151 4.350 0.005 0.000 0.305 351 T C -0.362 174.220 174.700 -0.197 0.000 1.064 351 T CA -0.666 61.415 62.100 -0.031 0.000 1.008 351 T CB 1.718 70.593 68.868 0.011 0.000 1.078 351 T HN 0.726 nan 8.240 nan 0.000 0.459 352 G N 1.568 109.945 108.800 -0.705 0.000 2.684 352 G HA2 0.753 4.715 3.960 0.005 0.000 0.290 352 G HA3 0.753 4.715 3.960 0.005 0.000 0.290 352 G C -1.671 172.671 174.900 -0.931 0.000 1.425 352 G CA -1.304 43.287 45.100 -0.848 0.000 0.822 352 G HN 0.945 nan 8.290 nan 0.000 0.482 353 K N -1.292 118.897 120.400 -0.351 0.000 2.350 353 K HA 0.794 5.116 4.320 0.005 0.000 0.241 353 K C -1.915 174.844 176.600 0.265 0.000 0.994 353 K CA -1.115 55.145 56.287 -0.044 0.000 0.839 353 K CB 2.800 35.311 32.500 0.017 0.000 1.244 353 K HN 0.499 nan 8.250 nan 0.000 0.443 354 Y N -0.180 120.251 120.300 0.218 0.000 2.479 354 Y HA 0.538 5.090 4.550 0.004 0.000 0.338 354 Y C -1.908 174.172 175.900 0.300 0.000 1.055 354 Y CA -0.477 57.798 58.100 0.291 0.000 1.023 354 Y CB 2.199 40.882 38.460 0.372 0.000 1.287 354 Y HN 0.948 nan 8.280 nan 0.000 0.447 355 A N 5.474 128.063 122.820 -0.385 0.000 2.413 355 A HA 0.728 5.051 4.320 0.005 0.000 0.307 355 A C -1.061 176.282 177.584 -0.402 0.000 1.087 355 A CA -1.188 50.727 52.037 -0.204 0.000 0.750 355 A CB 1.118 20.051 19.000 -0.111 0.000 1.296 355 A HN 0.874 nan 8.150 nan 0.000 0.423 356 R N 1.391 121.846 120.500 -0.076 0.000 2.583 356 R HA 0.380 4.723 4.340 0.005 0.000 0.274 356 R C -0.020 176.239 176.300 -0.070 0.000 0.998 356 R CA 0.450 56.543 56.100 -0.012 0.000 1.081 356 R CB -0.099 30.240 30.300 0.066 0.000 0.940 356 R HN 0.850 nan 8.270 nan 0.000 0.413 363 N N -1.084 117.566 118.700 -0.083 0.000 2.823 363 N HA 0.453 5.196 4.740 0.005 0.000 0.251 363 N C -0.198 175.317 175.510 0.008 0.000 1.392 363 N CA -0.905 52.118 53.050 -0.045 0.000 0.864 363 N CB 0.487 38.908 38.487 -0.110 0.000 1.481 363 N HN 0.367 nan 8.380 nan 0.000 0.508 364 D N -0.057 120.417 120.400 0.123 0.000 2.191 364 D HA -0.179 4.464 4.640 0.005 0.000 0.190 364 D C 1.620 177.999 176.300 0.132 0.000 1.007 364 D CA 1.552 55.733 54.000 0.301 0.000 0.865 364 D CB -0.226 40.763 40.800 0.316 0.000 0.929 364 D HN 0.370 nan 8.370 nan 0.000 0.447 365 V N 0.685 120.614 119.914 0.025 0.000 2.270 365 V HA -0.235 3.888 4.120 0.005 0.000 0.245 365 V C 2.468 178.464 176.094 -0.165 0.000 1.043 365 V CA 1.772 64.093 62.300 0.035 0.000 1.014 365 V CB -0.477 31.413 31.823 0.112 0.000 0.645 365 V HN 0.198 nan 8.190 nan 0.000 0.447 366 K N -0.138 119.915 120.400 -0.579 0.000 2.020 366 K HA -0.292 4.031 4.320 0.005 0.000 0.212 366 K C 2.289 178.687 176.600 -0.337 0.000 1.050 366 K CA 2.219 57.957 56.287 -0.915 0.000 0.929 366 K CB -0.244 31.597 32.500 -1.098 0.000 0.714 366 K HN 0.536 nan 8.250 nan 0.000 0.443 367 Q N 0.543 120.228 119.800 -0.192 0.000 2.077 367 Q HA -0.201 4.142 4.340 0.005 0.000 0.206 367 Q C 2.324 178.052 176.000 -0.454 0.000 0.989 367 Q CA 1.761 57.506 55.803 -0.097 0.000 0.853 367 Q CB -0.183 28.686 28.738 0.218 0.000 0.907 367 Q HN 0.394 nan 8.270 nan 0.000 0.418 368 L N 0.538 121.440 121.223 -0.535 0.000 1.989 368 L HA -0.218 4.125 4.340 0.005 0.000 0.211 368 L C 2.747 179.511 176.870 -0.176 0.000 1.071 368 L CA 1.995 56.503 54.840 -0.554 0.000 0.749 368 L CB -0.894 41.032 42.059 -0.222 0.000 0.890 368 L HN 0.502 nan 8.230 nan 0.000 0.431 369 T N -3.177 111.426 114.554 0.082 0.000 2.699 369 T HA -0.261 4.092 4.350 0.005 0.000 0.268 369 T C 1.523 176.252 174.700 0.049 0.000 1.036 369 T CA 1.644 63.909 62.100 0.276 0.000 1.147 369 T CB -0.513 68.533 68.868 0.297 0.000 0.862 369 T HN 0.432 nan 8.240 nan 0.000 0.446 370 E N 1.739 121.872 120.200 -0.112 0.000 2.077 370 E HA 0.018 4.371 4.350 0.005 0.000 0.193 370 E C 2.737 179.092 176.600 -0.408 0.000 0.989 370 E CA 0.976 57.274 56.400 -0.171 0.000 0.800 370 E CB -0.440 29.252 29.700 -0.013 0.000 0.746 370 E HN 0.676 nan 8.360 nan 0.000 0.452 371 A N 1.172 123.542 122.820 -0.750 0.000 1.865 371 A HA -0.179 4.144 4.320 0.005 0.000 0.217 371 A C 2.565 179.888 177.584 -0.434 0.000 1.191 371 A CA 1.484 52.949 52.037 -0.954 0.000 0.623 371 A CB -0.899 17.559 19.000 -0.904 0.000 0.826 371 A HN 0.118 nan 8.150 nan 0.000 0.444 372 V N -0.021 119.719 119.914 -0.290 0.000 2.252 372 V HA -0.383 3.740 4.120 0.005 0.000 0.249 372 V C 2.695 178.751 176.094 -0.064 0.000 1.056 372 V CA 2.467 64.580 62.300 -0.312 0.000 1.022 372 V CB -1.123 30.538 31.823 -0.270 0.000 0.641 372 V HN 0.661 nan 8.190 nan 0.000 0.445 373 Q N -0.210 119.582 119.800 -0.013 0.000 2.045 373 Q HA -0.292 4.050 4.340 0.005 0.000 0.206 373 Q C 2.436 178.553 176.000 0.195 0.000 0.991 373 Q CA 2.191 58.045 55.803 0.085 0.000 0.851 373 Q CB -0.358 28.213 28.738 -0.278 0.000 0.911 373 Q HN 0.603 nan 8.270 nan 0.000 0.418 374 K N 1.006 121.428 120.400 0.036 0.000 2.001 374 K HA -0.220 4.103 4.320 0.005 0.000 0.214 374 K C 2.013 178.559 176.600 -0.090 0.000 1.050 374 K CA 1.693 58.000 56.287 0.034 0.000 0.934 374 K CB -0.280 32.197 32.500 -0.039 0.000 0.718 374 K HN 0.172 nan 8.250 nan 0.000 0.443 375 I N 1.146 121.600 120.570 -0.193 0.000 2.118 375 I HA -0.321 3.852 4.170 0.005 0.000 0.241 375 I C 2.364 178.434 176.117 -0.078 0.000 1.070 375 I CA 1.912 63.052 61.300 -0.267 0.000 1.327 375 I CB -0.792 37.075 38.000 -0.221 0.000 1.034 375 I HN 0.313 nan 8.210 nan 0.000 0.405 376 T N 0.030 114.654 114.554 0.116 0.000 2.607 376 T HA -0.223 4.130 4.350 0.005 0.000 0.267 376 T C 1.908 176.481 174.700 -0.213 0.000 1.049 376 T CA 2.278 64.339 62.100 -0.065 0.000 1.162 376 T CB -0.746 67.991 68.868 -0.217 0.000 0.863 376 T HN 0.375 nan 8.240 nan 0.000 0.424 377 T N 2.222 116.768 114.554 -0.013 0.000 2.685 377 T HA -0.169 4.184 4.350 0.005 0.000 0.268 377 T C 1.959 176.645 174.700 -0.023 0.000 1.034 377 T CA 1.580 63.743 62.100 0.106 0.000 1.149 377 T CB -0.397 68.640 68.868 0.281 0.000 0.860 377 T HN 0.576 nan 8.240 nan 0.000 0.449 378 E N 0.908 121.031 120.200 -0.130 0.000 2.031 378 E HA -0.085 4.267 4.350 0.005 0.000 0.193 378 E C 2.670 179.204 176.600 -0.110 0.000 0.994 378 E CA 1.311 57.566 56.400 -0.242 0.000 0.800 378 E CB -0.234 29.078 29.700 -0.645 0.000 0.752 378 E HN 0.363 nan 8.360 nan 0.000 0.447 379 S N 1.144 116.811 115.700 -0.055 0.000 2.387 379 S HA -0.190 4.283 4.470 0.005 0.000 0.230 379 S C 2.063 176.639 174.600 -0.040 0.000 1.035 379 S CA 1.019 59.304 58.200 0.141 0.000 1.014 379 S CB -0.291 62.923 63.200 0.024 0.000 0.836 379 S HN 0.205 nan 8.310 nan 0.000 0.466 380 I N 0.855 121.276 120.570 -0.249 0.000 2.113 380 I HA -0.154 4.019 4.170 0.005 0.000 0.238 380 I C 2.257 178.218 176.117 -0.260 0.000 1.070 380 I CA 1.042 62.097 61.300 -0.407 0.000 1.332 380 I CB -0.626 36.980 38.000 -0.657 0.000 1.044 380 I HN 0.145 nan 8.210 nan 0.000 0.402 381 V N 1.306 121.062 119.914 -0.263 0.000 2.332 381 V HA -0.285 3.837 4.120 0.005 0.000 0.248 381 V C 2.212 178.248 176.094 -0.096 0.000 1.055 381 V CA 1.936 64.119 62.300 -0.195 0.000 1.038 381 V CB -0.400 31.387 31.823 -0.060 0.000 0.651 381 V HN 0.312 nan 8.190 nan 0.000 0.450 382 I N -1.603 118.822 120.570 -0.243 0.000 2.130 382 I HA -0.169 4.004 4.170 0.005 0.000 0.234 382 I C 2.157 177.811 176.117 -0.773 0.000 1.067 382 I CA 1.700 62.634 61.300 -0.611 0.000 1.339 382 I CB -0.359 36.858 38.000 -1.306 0.000 1.073 382 I HN 0.335 nan 8.210 nan 0.000 0.405 383 W N 0.473 121.439 121.300 -0.557 0.000 3.177 383 W HA 0.337 4.999 4.660 0.004 0.000 0.309 383 W C 1.298 177.222 176.519 -0.990 0.000 1.224 383 W CA 0.619 57.458 57.345 -0.844 0.000 1.718 383 W CB -0.288 28.585 29.460 -0.979 0.000 1.078 383 W HN 0.432 nan 8.180 nan 0.000 0.618 384 G N 2.097 110.440 108.800 -0.760 0.000 2.176 384 G HA2 -0.307 3.655 3.960 0.005 0.000 0.252 384 G HA3 -0.307 3.655 3.960 0.005 0.000 0.252 384 G C 0.016 174.955 174.900 0.065 0.000 1.024 384 G CA 0.800 45.734 45.100 -0.277 0.000 0.755 384 G HN 0.270 nan 8.290 nan 0.000 0.507 385 K N -0.129 120.244 120.400 -0.046 0.000 2.512 385 K HA 0.655 4.978 4.320 0.005 0.000 0.263 385 K C 0.182 176.717 176.600 -0.108 0.000 0.966 385 K CA -0.110 56.203 56.287 0.043 0.000 0.851 385 K CB 1.350 33.883 32.500 0.055 0.000 1.395 385 K HN 0.245 nan 8.250 nan 0.000 0.440 386 T N 0.813 115.335 114.554 -0.055 0.000 2.882 386 T HA 0.488 4.841 4.350 0.005 0.000 0.287 386 T C -2.324 172.300 174.700 -0.126 0.000 0.992 386 T CA -1.531 60.486 62.100 -0.138 0.000 1.076 386 T CB 1.292 70.116 68.868 -0.073 0.000 0.961 386 T HN 0.358 nan 8.240 nan 0.000 0.490 387 P HA 0.414 nan 4.420 nan 0.000 0.283 387 P C -1.070 176.076 177.300 -0.257 0.000 1.271 387 P CA -0.957 61.950 63.100 -0.322 0.000 0.841 387 P CB 1.160 32.533 31.700 -0.545 0.000 1.122 388 K N 1.372 121.593 120.400 -0.297 0.000 2.234 388 K HA 0.402 4.725 4.320 0.005 0.000 0.277 388 K C -0.399 176.058 176.600 -0.238 0.000 1.038 388 K CA -0.356 55.831 56.287 -0.166 0.000 0.888 388 K CB 0.367 32.769 32.500 -0.163 0.000 1.091 388 K HN 0.331 nan 8.250 nan 0.000 0.467 389 F N 1.764 121.640 119.950 -0.123 0.000 2.377 389 F HA 0.287 4.816 4.527 0.005 0.000 0.328 389 F C 0.604 176.295 175.800 -0.181 0.000 1.094 389 F CA -0.447 57.472 58.000 -0.135 0.000 1.093 389 F CB 1.062 39.992 39.000 -0.117 0.000 1.214 389 F HN 0.176 nan 8.300 nan 0.000 0.518 390 K N 3.486 123.896 120.400 0.016 0.000 2.527 390 K HA 0.439 4.762 4.320 0.005 0.000 0.240 390 K C -1.318 175.238 176.600 -0.074 0.000 0.989 390 K CA -0.238 56.015 56.287 -0.057 0.000 0.985 390 K CB 0.834 33.335 32.500 0.001 0.000 1.221 390 K HN 0.465 nan 8.250 nan 0.000 0.458 391 L N 4.604 125.668 121.223 -0.265 0.000 2.292 391 L HA 0.374 4.716 4.340 0.005 0.000 0.284 391 L C -1.788 175.015 176.870 -0.112 0.000 1.065 391 L CA -1.946 52.712 54.840 -0.304 0.000 0.806 391 L CB 0.872 42.465 42.059 -0.777 0.000 1.175 391 L HN 0.359 nan 8.230 nan 0.000 0.431 392 P HA 0.273 nan 4.420 nan 0.000 0.231 392 P C -0.609 176.777 177.300 0.143 0.000 1.811 392 P CA 0.302 63.468 63.100 0.109 0.000 1.051 392 P CB 0.629 32.437 31.700 0.180 0.000 1.951 393 I N -0.420 120.241 120.570 0.151 0.000 3.099 393 I HA 0.219 4.392 4.170 0.005 0.000 0.308 393 I C -1.228 175.015 176.117 0.210 0.000 1.405 393 I CA -1.060 60.358 61.300 0.196 0.000 0.953 393 I CB 2.726 40.864 38.000 0.231 0.000 1.324 393 I HN -0.074 nan 8.210 nan 0.000 0.495 394 Q N 3.541 123.423 119.800 0.136 0.000 2.299 394 Q HA 0.193 4.536 4.340 0.005 0.000 0.246 394 Q C 0.401 176.286 176.000 -0.191 0.000 0.935 394 Q CA -0.275 55.531 55.803 0.005 0.000 0.887 394 Q CB 1.819 30.582 28.738 0.042 0.000 1.223 394 Q HN 0.466 nan 8.270 nan 0.000 0.439 395 K N 1.908 121.960 120.400 -0.579 0.000 1.991 395 K HA -0.242 4.081 4.320 0.005 0.000 0.212 395 K C 1.241 177.619 176.600 -0.369 0.000 1.049 395 K CA 1.906 57.586 56.287 -1.011 0.000 0.932 395 K CB 0.204 32.124 32.500 -0.967 0.000 0.717 395 K HN 0.517 nan 8.250 nan 0.000 0.441 396 E N -0.054 120.070 120.200 -0.126 0.000 2.171 396 E HA -0.167 4.186 4.350 0.005 0.000 0.197 396 E C 1.875 178.557 176.600 0.136 0.000 0.997 396 E CA 1.968 58.423 56.400 0.092 0.000 0.810 396 E CB -0.389 29.414 29.700 0.171 0.000 0.738 396 E HN 0.381 nan 8.360 nan 0.000 0.467 397 T N 0.181 114.828 114.554 0.156 0.000 2.701 397 T HA -0.158 4.194 4.350 0.005 0.000 0.263 397 T C 1.338 176.264 174.700 0.378 0.000 1.040 397 T CA 1.086 63.377 62.100 0.318 0.000 1.147 397 T CB -0.493 68.554 68.868 0.298 0.000 0.865 397 T HN 0.398 nan 8.240 nan 0.000 0.426 398 W N 2.381 123.720 121.300 0.065 0.000 2.332 398 W HA -0.163 4.499 4.660 0.004 0.000 0.321 398 W C 2.002 178.530 176.519 0.015 0.000 1.219 398 W CA 1.348 58.717 57.345 0.040 0.000 1.277 398 W CB -0.238 29.221 29.460 -0.002 0.000 1.161 398 W HN 0.210 nan 8.180 nan 0.000 0.476 399 E N -0.143 119.996 120.200 -0.102 0.000 2.187 399 E HA -0.213 4.139 4.350 0.005 0.000 0.199 399 E C 1.962 178.414 176.600 -0.247 0.000 1.004 399 E CA 2.295 58.437 56.400 -0.431 0.000 0.813 399 E CB -0.811 28.134 29.700 -1.259 0.000 0.736 399 E HN 0.304 nan 8.360 nan 0.000 0.468 400 T N -0.861 113.640 114.554 -0.088 0.000 2.851 400 T HA -0.098 4.255 4.350 0.005 0.000 0.262 400 T C 1.305 175.730 174.700 -0.458 0.000 1.043 400 T CA 1.104 63.096 62.100 -0.181 0.000 1.140 400 T CB -0.183 68.497 68.868 -0.314 0.000 0.872 400 T HN 0.324 nan 8.240 nan 0.000 0.446 401 W N 0.435 121.697 121.300 -0.063 0.000 2.915 401 W HA 0.268 4.930 4.660 0.004 0.000 0.276 401 W C 2.059 178.400 176.519 -0.297 0.000 1.215 401 W CA -1.112 56.153 57.345 -0.134 0.000 1.514 401 W CB -0.312 29.185 29.460 0.061 0.000 1.017 401 W HN 0.296 nan 8.180 nan 0.000 0.598 402 W N 2.097 123.087 121.300 -0.518 0.000 2.305 402 W HA -0.261 4.401 4.660 0.004 0.000 0.308 402 W C 1.448 177.729 176.519 -0.397 0.000 1.226 402 W CA 2.538 59.377 57.345 -0.843 0.000 1.253 402 W CB -1.904 26.373 29.460 -1.972 0.000 1.146 402 W HN -0.064 nan 8.180 nan 0.000 0.507 403 T N -0.699 112.926 114.554 -1.549 0.000 2.881 403 T HA -0.184 4.168 4.350 0.005 0.000 0.270 403 T C 1.484 175.860 174.700 -0.539 0.000 1.068 403 T CA 1.473 62.808 62.100 -1.275 0.000 1.131 403 T CB -0.520 67.681 68.868 -1.112 0.000 0.871 403 T HN 0.059 nan 8.240 nan 0.000 0.479 404 E N 0.586 120.495 120.200 -0.485 0.000 2.338 404 E HA -0.032 4.321 4.350 0.005 0.000 0.197 404 E C 0.624 176.837 176.600 -0.645 0.000 1.007 404 E CA 0.906 56.985 56.400 -0.535 0.000 0.849 404 E CB -0.045 29.253 29.700 -0.670 0.000 0.774 404 E HN 0.795 nan 8.360 nan 0.000 0.506 405 Y N -2.812 117.462 120.300 -0.043 0.000 2.499 405 Y HA 0.146 4.698 4.550 0.004 0.000 0.253 405 Y C 0.761 176.669 175.900 0.012 0.000 1.105 405 Y CA -0.981 57.111 58.100 -0.014 0.000 1.240 405 Y CB -0.010 38.451 38.460 0.003 0.000 1.289 405 Y HN 0.001 nan 8.280 nan 0.000 0.534 406 W N 3.427 124.663 121.300 -0.106 0.000 2.181 406 W HA 0.133 4.796 4.660 0.004 0.000 0.335 406 W C 0.209 176.650 176.519 -0.130 0.000 1.310 406 W CA 0.881 58.167 57.345 -0.097 0.000 1.226 406 W CB 0.912 30.261 29.460 -0.184 0.000 1.155 406 W HN 0.215 nan 8.180 nan 0.000 0.565 407 Q N 2.734 122.265 119.800 -0.448 0.000 2.040 407 Q HA 0.160 4.502 4.340 0.005 0.000 0.212 407 Q C 0.288 175.997 176.000 -0.486 0.000 0.766 407 Q CA -0.226 55.366 55.803 -0.352 0.000 0.967 407 Q CB 1.240 29.792 28.738 -0.310 0.000 1.202 407 Q HN 0.400 nan 8.270 nan 0.000 0.446 408 A N 0.871 123.144 122.820 -0.911 0.000 2.313 408 A HA 0.283 4.606 4.320 0.005 0.000 0.261 408 A C 1.202 178.474 177.584 -0.519 0.000 1.090 408 A CA 0.318 51.761 52.037 -0.990 0.000 0.807 408 A CB 0.366 18.185 19.000 -1.968 0.000 1.055 408 A HN 0.240 nan 8.150 nan 0.000 0.492 409 T N -2.080 112.120 114.554 -0.591 0.000 3.065 409 T HA 0.146 4.499 4.350 0.005 0.000 0.252 409 T C 0.390 175.133 174.700 0.071 0.000 1.099 409 T CA 0.156 62.164 62.100 -0.153 0.000 1.063 409 T CB -0.324 68.514 68.868 -0.051 0.000 0.948 409 T HN 0.689 nan 8.240 nan 0.000 0.506 410 W N 0.223 121.773 121.300 0.416 0.000 2.736 410 W HA 0.763 5.426 4.660 0.004 0.000 0.355 410 W C -1.329 175.525 176.519 0.559 0.000 1.102 410 W CA -1.893 55.707 57.345 0.424 0.000 1.164 410 W CB 0.869 30.580 29.460 0.417 0.000 1.422 410 W HN -0.151 nan 8.180 nan 0.000 0.572 411 I N 3.447 124.468 120.570 0.752 0.000 2.476 411 I HA 0.185 4.358 4.170 0.005 0.000 0.281 411 I C -2.034 174.156 176.117 0.122 0.000 1.040 411 I CA -2.188 59.346 61.300 0.391 0.000 1.094 411 I CB 2.026 40.016 38.000 -0.017 0.000 1.219 411 I HN -0.070 nan 8.210 nan 0.000 0.450 412 P HA 0.162 nan 4.420 nan 0.000 0.274 412 P C -0.500 176.567 177.300 -0.388 0.000 1.237 412 P CA -0.294 62.829 63.100 0.038 0.000 0.793 412 P CB 1.059 32.954 31.700 0.324 0.000 0.977 413 E N 0.798 120.852 120.200 -0.243 0.000 2.383 413 E HA 0.311 4.663 4.350 0.005 0.000 0.264 413 E C -0.905 175.558 176.600 -0.229 0.000 1.050 413 E CA 0.505 56.676 56.400 -0.381 0.000 0.896 413 E CB 0.244 29.832 29.700 -0.186 0.000 0.982 413 E HN 0.365 nan 8.360 nan 0.000 0.424 414 W N 1.799 122.981 121.300 -0.196 0.000 3.372 414 W HA 0.459 5.122 4.660 0.006 0.000 0.315 414 W C -1.392 174.832 176.519 -0.493 0.000 1.223 414 W CA -1.027 56.092 57.345 -0.376 0.000 1.202 414 W CB -0.075 28.997 29.460 -0.646 0.000 1.367 414 W HN 0.475 nan 8.180 nan 0.000 0.531 415 E N 1.097 121.144 120.200 -0.255 0.000 2.336 415 E HA 0.769 5.122 4.350 0.005 0.000 0.267 415 E C -1.680 174.599 176.600 -0.536 0.000 0.906 415 E CA -1.080 55.166 56.400 -0.256 0.000 0.781 415 E CB 2.349 32.020 29.700 -0.049 0.000 1.261 415 E HN 0.240 nan 8.360 nan 0.000 0.436 416 F N 0.910 120.829 119.950 -0.051 0.000 2.436 416 F HA 0.479 5.009 4.527 0.005 0.000 0.340 416 F C 0.218 176.004 175.800 -0.024 0.000 1.113 416 F CA -0.788 57.164 58.000 -0.081 0.000 1.022 416 F CB 1.832 40.774 39.000 -0.096 0.000 1.128 416 F HN 0.442 nan 8.300 nan 0.000 0.466 417 V N -0.394 119.589 119.914 0.114 0.000 3.158 417 V HA 0.635 4.758 4.120 0.005 0.000 0.311 417 V C -1.026 175.121 176.094 0.089 0.000 1.181 417 V CA -1.060 61.295 62.300 0.092 0.000 1.054 417 V CB 2.363 34.224 31.823 0.063 0.000 1.085 417 V HN 0.648 nan 8.190 nan 0.000 0.446 418 N N 1.187 119.931 118.700 0.074 0.000 2.558 418 N HA 0.340 5.083 4.740 0.005 0.000 0.242 418 N C -0.440 175.101 175.510 0.051 0.000 0.979 418 N CA -0.240 52.847 53.050 0.062 0.000 0.931 418 N CB 1.453 39.971 38.487 0.052 0.000 1.122 418 N HN 0.851 nan 8.380 nan 0.000 0.508 419 T N 3.264 117.850 114.554 0.052 0.000 2.831 419 T HA 0.096 4.449 4.350 0.005 0.000 0.291 419 T C -2.084 172.616 174.700 0.001 0.000 0.981 419 T CA -0.250 61.874 62.100 0.041 0.000 1.174 419 T CB 0.106 69.004 68.868 0.050 0.000 0.929 419 T HN 0.191 nan 8.240 nan 0.000 0.532 420 P HA 0.223 nan 4.420 nan 0.000 0.276 420 P C -1.859 175.350 177.300 -0.151 0.000 1.243 420 P CA -1.497 61.564 63.100 -0.064 0.000 0.768 420 P CB 0.569 32.242 31.700 -0.045 0.000 0.856 421 P HA -0.199 nan 4.420 nan 0.000 0.218 421 P C 1.286 178.341 177.300 -0.408 0.000 1.150 421 P CA 1.271 64.236 63.100 -0.224 0.000 0.841 421 P CB -0.053 31.541 31.700 -0.177 0.000 0.784 422 L N -1.317 119.569 121.223 -0.561 0.000 1.994 422 L HA -0.149 4.193 4.340 0.005 0.000 0.208 422 L C 2.460 178.401 176.870 -1.549 0.000 1.071 422 L CA 1.316 55.452 54.840 -1.174 0.000 0.745 422 L CB -1.240 40.070 42.059 -1.249 0.000 0.892 422 L HN -0.103 nan 8.230 nan 0.000 0.431 423 V N 0.287 119.687 119.914 -0.857 0.000 2.380 423 V HA -0.354 3.768 4.120 0.005 0.000 0.251 423 V C 2.681 178.593 176.094 -0.303 0.000 1.063 423 V CA 2.209 64.247 62.300 -0.437 0.000 1.055 423 V CB -0.355 31.459 31.823 -0.015 0.000 0.657 423 V HN 0.468 nan 8.190 nan 0.000 0.455 424 K N -0.428 119.816 120.400 -0.259 0.000 2.002 424 K HA -0.202 4.121 4.320 0.005 0.000 0.209 424 K C 2.219 178.704 176.600 -0.192 0.000 1.048 424 K CA 2.236 58.448 56.287 -0.125 0.000 0.930 424 K CB -0.395 32.026 32.500 -0.133 0.000 0.714 424 K HN 0.546 nan 8.250 nan 0.000 0.438 425 L N 0.377 121.369 121.223 -0.384 0.000 2.349 425 L HA -0.134 4.209 4.340 0.005 0.000 0.220 425 L C 1.117 177.843 176.870 -0.241 0.000 1.130 425 L CA 0.819 55.455 54.840 -0.341 0.000 0.791 425 L CB -0.103 41.678 42.059 -0.462 0.000 0.918 425 L HN 0.370 nan 8.230 nan 0.000 0.444 426 W N -0.801 120.224 121.300 -0.458 0.000 3.353 426 W HA 0.187 4.850 4.660 0.006 0.000 0.304 426 W C -0.435 175.649 176.519 -0.725 0.000 1.273 426 W CA -0.550 56.352 57.345 -0.737 0.000 1.773 426 W CB -0.586 27.934 29.460 -1.567 0.000 1.095 426 W HN 0.028 nan 8.180 nan 0.000 0.676 427 Y N 1.133 121.455 120.300 0.037 0.000 2.346 427 Y HA 0.432 4.985 4.550 0.004 0.000 0.332 427 Y C 0.570 176.494 175.900 0.039 0.000 0.985 427 Y CA -1.350 56.790 58.100 0.067 0.000 1.112 427 Y CB 0.793 39.290 38.460 0.061 0.000 1.170 427 Y HN -0.010 nan 8.280 nan 0.000 0.447 428 Q N 0.000 119.942 119.800 0.237 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 428 Q CA 0.000 55.882 55.803 0.131 0.000 1.022 428 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481