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 2v5w_1_A DATA FIRST_RESID 15 DATA SEQUENCE VPVYIYSPEY VSMCDSLAKI PKRASMVHSL IEAYALHKQM RIVKPKVASM DATA SEQUENCE EEMATFHTDA YLQHLQKVSQ EGDDDHPDSI EYGLGYDCPA TEGIFDYAAA DATA SEQUENCE IGGATITAAQ CLIDGMCKVA INWSGGWHHA KKDEASGFCY LNDAVLGILR DATA SEQUENCE LRRKFERILY VDLDLHHGDG VEDAFSFTSK VMTVSLHKFS PGFFPGTGDV DATA SEQUENCE SDVGLGKGRY YSVNVPIQDG IQDEKYYQIC ESVLKEVYQA FNPKAVVLQL DATA SEQUENCE GADTIAGDPM CSFNMTPVGI GKCLKYILQW QLATLILGGG GFNLANTARC DATA SEQUENCE WTYLTGVILG KTLSSEIPDH EFFTAYGPDY VLEITPSCRP DRNEPHRIQQ DATA SEQUENCE ILNYIKGNLK HVV 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.102 176.094 0.013 0.000 1.182 15 V CA 0.000 62.304 62.300 0.007 0.000 1.235 15 V CB 0.000 31.829 31.823 0.009 0.000 1.184 16 P HA 0.365 nan 4.420 nan 0.000 0.271 16 P C -0.246 177.083 177.300 0.047 0.000 1.218 16 P CA -0.021 63.089 63.100 0.016 0.000 0.780 16 P CB 1.067 32.771 31.700 0.006 0.000 0.901 17 V N 3.744 123.684 119.914 0.043 0.000 2.530 17 V HA 0.075 3.987 4.120 -0.346 0.000 0.282 17 V C -0.250 175.916 176.094 0.119 0.000 1.048 17 V CA -0.079 62.263 62.300 0.070 0.000 0.997 17 V CB -0.045 31.797 31.823 0.032 0.000 0.987 17 V HN 0.469 nan 8.190 nan 0.000 0.477 18 Y N 5.765 126.080 120.300 0.025 0.000 2.388 18 Y HA 0.477 4.818 4.550 -0.348 0.000 0.328 18 Y C 0.045 176.005 175.900 0.099 0.000 0.963 18 Y CA -1.186 56.946 58.100 0.053 0.000 1.240 18 Y CB 0.892 39.422 38.460 0.117 0.000 1.118 18 Y HN 0.427 nan 8.280 nan 0.000 0.484 19 I N 7.762 128.202 120.570 -0.216 0.000 2.494 19 I HA 0.001 3.964 4.170 -0.346 0.000 0.289 19 I C -0.721 175.239 176.117 -0.262 0.000 1.106 19 I CA 0.320 61.494 61.300 -0.210 0.000 1.369 19 I CB -0.792 37.095 38.000 -0.187 0.000 1.410 19 I HN 0.646 nan 8.210 nan 0.000 0.523 20 Y N 6.164 126.298 120.300 -0.277 0.000 2.480 20 Y HA 0.501 4.843 4.550 -0.347 0.000 0.329 20 Y C -0.811 175.057 175.900 -0.054 0.000 1.127 20 Y CA -0.939 57.047 58.100 -0.189 0.000 1.037 20 Y CB 1.603 39.889 38.460 -0.290 0.000 1.320 20 Y HN 0.602 nan 8.280 nan 0.000 0.446 21 S N 4.877 120.009 115.700 -0.946 0.000 2.579 21 S HA 0.580 4.842 4.470 -0.346 0.000 0.272 21 S C -2.910 171.102 174.600 -0.980 0.000 1.141 21 S CA -1.496 56.092 58.200 -1.019 0.000 0.843 21 S CB 2.514 65.496 63.200 -0.364 0.000 1.122 21 S HN 0.330 nan 8.310 nan 0.000 0.468 22 P HA -0.050 nan 4.420 nan 0.000 0.216 22 P C 0.891 178.129 177.300 -0.104 0.000 1.150 22 P CA 1.395 64.382 63.100 -0.188 0.000 0.837 22 P CB 0.009 31.696 31.700 -0.022 0.000 0.786 23 E N -1.593 118.550 120.200 -0.095 0.000 2.072 23 E HA -0.186 3.956 4.350 -0.346 0.000 0.191 23 E C 2.051 178.653 176.600 0.003 0.000 0.985 23 E CA 0.989 57.370 56.400 -0.031 0.000 0.801 23 E CB -1.156 28.533 29.700 -0.018 0.000 0.750 23 E HN 0.386 nan 8.360 nan 0.000 0.452 24 Y N 0.463 120.663 120.300 -0.168 0.000 2.114 24 Y HA -0.256 4.085 4.550 -0.347 0.000 0.284 24 Y C 2.125 177.967 175.900 -0.097 0.000 1.143 24 Y CA 1.047 59.067 58.100 -0.134 0.000 1.135 24 Y CB -0.076 38.279 38.460 -0.175 0.000 0.980 24 Y HN -0.136 nan 8.280 nan 0.000 0.499 25 V N -0.219 119.581 119.914 -0.190 0.000 2.392 25 V HA -0.330 3.582 4.120 -0.346 0.000 0.249 25 V C 2.317 178.330 176.094 -0.135 0.000 1.059 25 V CA 2.173 64.368 62.300 -0.175 0.000 1.051 25 V CB -0.711 31.135 31.823 0.039 0.000 0.658 25 V HN 0.436 nan 8.190 nan 0.000 0.455 26 S N -0.908 114.736 115.700 -0.092 0.000 2.383 26 S HA -0.184 4.079 4.470 -0.346 0.000 0.227 26 S C 1.882 176.365 174.600 -0.196 0.000 1.026 26 S CA 1.784 59.932 58.200 -0.086 0.000 0.981 26 S CB -0.318 62.859 63.200 -0.038 0.000 0.818 26 S HN 0.489 nan 8.310 nan 0.000 0.472 27 M N 0.791 120.253 119.600 -0.230 0.000 2.065 27 M HA -0.163 4.110 4.480 -0.346 0.000 0.259 27 M C 2.112 178.074 176.300 -0.563 0.000 1.069 27 M CA 1.520 56.567 55.300 -0.421 0.000 1.110 27 M CB -0.414 32.090 32.600 -0.160 0.000 1.328 27 M HN 0.355 nan 8.290 nan 0.000 0.405 28 C N 0.425 119.491 119.300 -0.390 0.000 2.419 28 C HA -0.124 4.128 4.460 -0.346 0.000 0.281 28 C C 1.972 176.828 174.990 -0.223 0.000 1.336 28 C CA 0.604 59.437 59.018 -0.308 0.000 1.770 28 C CB -1.319 26.215 27.740 -0.342 0.000 1.929 28 C HN 0.548 nan 8.230 nan 0.000 0.509 29 D N 0.874 121.152 120.400 -0.204 0.000 2.309 29 D HA -0.065 4.368 4.640 -0.346 0.000 0.212 29 D C 2.012 178.218 176.300 -0.156 0.000 0.968 29 D CA 1.049 54.971 54.000 -0.129 0.000 0.882 29 D CB -0.218 40.538 40.800 -0.073 0.000 0.918 29 D HN 0.423 nan 8.370 nan 0.000 0.503 30 S N -0.129 115.400 115.700 -0.286 0.000 2.575 30 S HA 0.070 4.332 4.470 -0.346 0.000 0.215 30 S C 0.562 175.064 174.600 -0.164 0.000 0.966 30 S CA -0.483 57.561 58.200 -0.259 0.000 0.911 30 S CB 0.489 63.402 63.200 -0.479 0.000 0.780 30 S HN 0.084 nan 8.310 nan 0.000 0.514 31 L N 2.227 123.349 121.223 -0.169 0.000 2.540 31 L HA 0.142 4.275 4.340 -0.346 0.000 0.276 31 L C 1.432 178.268 176.870 -0.057 0.000 1.212 31 L CA -0.052 54.735 54.840 -0.087 0.000 0.893 31 L CB -0.145 41.843 42.059 -0.118 0.000 1.138 31 L HN 0.189 nan 8.230 nan 0.000 0.491 32 A N 4.220 127.015 122.820 -0.041 0.000 1.969 32 A HA -0.125 3.987 4.320 -0.346 0.000 0.218 32 A C 1.908 179.424 177.584 -0.114 0.000 1.169 32 A CA 1.404 53.406 52.037 -0.059 0.000 0.635 32 A CB -0.233 18.741 19.000 -0.045 0.000 0.810 32 A HN 0.774 nan 8.150 nan 0.000 0.445 33 K N -0.796 119.500 120.400 -0.173 0.000 2.374 33 K HA 0.287 4.399 4.320 -0.346 0.000 0.196 33 K C 0.135 176.718 176.600 -0.030 0.000 1.023 33 K CA 0.423 56.559 56.287 -0.252 0.000 1.103 33 K CB 0.251 32.301 32.500 -0.750 0.000 0.848 33 K HN 0.716 nan 8.250 nan 0.000 0.528 34 I N -2.377 118.200 120.570 0.012 0.000 2.908 34 I HA 0.358 4.321 4.170 -0.346 0.000 0.319 34 I C -2.944 173.173 176.117 -0.001 0.000 1.471 34 I CA -2.387 58.944 61.300 0.051 0.000 0.809 34 I CB 0.853 38.930 38.000 0.129 0.000 2.186 34 I HN -0.302 nan 8.210 nan 0.000 0.607 35 P HA 0.171 nan 4.420 nan 0.000 0.268 35 P C -0.047 177.226 177.300 -0.045 0.000 1.204 35 P CA 0.287 63.367 63.100 -0.034 0.000 0.768 35 P CB 0.606 32.292 31.700 -0.024 0.000 0.842 36 K N 0.119 120.492 120.400 -0.044 0.000 3.529 36 K HA -0.288 3.824 4.320 -0.346 0.000 0.313 36 K C 1.443 177.960 176.600 -0.139 0.000 1.316 36 K CA 1.057 57.305 56.287 -0.065 0.000 0.988 36 K CB -1.373 31.089 32.500 -0.064 0.000 1.252 36 K HN 0.376 nan 8.250 nan 0.000 0.438 37 R N 1.201 121.648 120.500 -0.089 0.000 2.075 37 R HA -0.044 4.089 4.340 -0.346 0.000 0.232 37 R C 2.352 178.641 176.300 -0.019 0.000 1.126 37 R CA 1.573 57.620 56.100 -0.090 0.000 0.963 37 R CB -0.160 30.118 30.300 -0.036 0.000 0.858 37 R HN 0.386 nan 8.270 nan 0.000 0.435 38 A N -0.237 122.604 122.820 0.036 0.000 1.933 38 A HA -0.112 4.000 4.320 -0.346 0.000 0.218 38 A C 2.161 179.832 177.584 0.144 0.000 1.175 38 A CA 1.761 53.860 52.037 0.104 0.000 0.628 38 A CB -0.400 18.611 19.000 0.018 0.000 0.814 38 A HN 0.353 nan 8.150 nan 0.000 0.444 39 S N -0.795 114.957 115.700 0.087 0.000 2.387 39 S HA -0.066 4.196 4.470 -0.346 0.000 0.226 39 S C 2.005 176.666 174.600 0.103 0.000 1.026 39 S CA 1.495 59.812 58.200 0.194 0.000 0.972 39 S CB -0.330 63.027 63.200 0.263 0.000 0.814 39 S HN 0.585 nan 8.310 nan 0.000 0.477 40 M N 0.377 119.818 119.600 -0.266 0.000 2.132 40 M HA -0.074 4.198 4.480 -0.346 0.000 0.263 40 M C 2.081 178.405 176.300 0.040 0.000 1.065 40 M CA 1.136 56.225 55.300 -0.352 0.000 1.122 40 M CB -0.504 31.799 32.600 -0.495 0.000 1.365 40 M HN 0.154 nan 8.290 nan 0.000 0.411 41 V N -0.453 119.507 119.914 0.076 0.000 2.261 41 V HA -0.302 3.610 4.120 -0.346 0.000 0.246 41 V C 2.328 178.552 176.094 0.217 0.000 1.047 41 V CA 2.427 64.817 62.300 0.149 0.000 1.015 41 V CB -0.982 30.997 31.823 0.260 0.000 0.642 41 V HN 0.492 nan 8.190 nan 0.000 0.446 42 H N -0.170 119.035 119.070 0.225 0.000 2.387 42 H HA -0.124 4.224 4.556 -0.347 0.000 0.299 42 H C 2.503 177.905 175.328 0.125 0.000 1.090 42 H CA 1.951 58.142 56.048 0.240 0.000 1.332 42 H CB -0.224 29.701 29.762 0.272 0.000 1.386 42 H HN 0.347 nan 8.280 nan 0.000 0.516 43 S N -1.014 114.701 115.700 0.025 0.000 2.402 43 S HA -0.072 4.190 4.470 -0.346 0.000 0.229 43 S C 2.037 176.595 174.600 -0.070 0.000 1.021 43 S CA 0.928 59.152 58.200 0.040 0.000 0.974 43 S CB -0.384 63.111 63.200 0.492 0.000 0.800 43 S HN 0.389 nan 8.310 nan 0.000 0.484 44 L N 1.473 122.663 121.223 -0.055 0.000 2.072 44 L HA 0.210 4.343 4.340 -0.346 0.000 0.205 44 L C 1.991 178.821 176.870 -0.067 0.000 1.079 44 L CA 1.509 56.230 54.840 -0.198 0.000 0.752 44 L CB -0.615 41.401 42.059 -0.072 0.000 0.906 44 L HN 0.348 nan 8.230 nan 0.000 0.436 45 I N -0.439 120.097 120.570 -0.058 0.000 2.163 45 I HA -0.327 3.635 4.170 -0.346 0.000 0.243 45 I C 2.538 178.578 176.117 -0.128 0.000 1.085 45 I CA 1.749 63.014 61.300 -0.058 0.000 1.347 45 I CB -0.332 37.627 38.000 -0.069 0.000 1.044 45 I HN 0.433 nan 8.210 nan 0.000 0.408 46 E N 1.201 121.186 120.200 -0.358 0.000 2.077 46 E HA -0.258 3.884 4.350 -0.346 0.000 0.193 46 E C 2.259 178.746 176.600 -0.189 0.000 0.989 46 E CA 1.333 57.446 56.400 -0.479 0.000 0.800 46 E CB -0.056 29.191 29.700 -0.754 0.000 0.746 46 E HN 0.493 nan 8.360 nan 0.000 0.452 47 A N -0.040 122.660 122.820 -0.200 0.000 2.019 47 A HA -0.164 3.948 4.320 -0.346 0.000 0.219 47 A C 1.484 178.927 177.584 -0.235 0.000 1.164 47 A CA 1.107 53.011 52.037 -0.222 0.000 0.644 47 A CB -0.637 18.116 19.000 -0.412 0.000 0.805 47 A HN 0.432 nan 8.150 nan 0.000 0.449 48 Y N -1.316 118.913 120.300 -0.119 0.000 2.471 48 Y HA 0.347 4.691 4.550 -0.344 0.000 0.286 48 Y C 1.607 177.491 175.900 -0.027 0.000 1.188 48 Y CA 0.174 58.231 58.100 -0.072 0.000 1.286 48 Y CB -0.137 38.274 38.460 -0.081 0.000 1.072 48 Y HN 0.494 nan 8.280 nan 0.000 0.517 49 A N -0.469 122.427 122.820 0.126 0.000 2.847 49 A HA -0.263 3.849 4.320 -0.346 0.000 0.263 49 A C 1.281 178.920 177.584 0.092 0.000 1.391 49 A CA 1.290 53.411 52.037 0.140 0.000 0.866 49 A CB -2.110 16.915 19.000 0.041 0.000 1.057 49 A HN 0.540 nan 8.150 nan 0.000 0.673 50 L N -0.381 120.918 121.223 0.126 0.000 2.217 50 L HA -0.121 4.011 4.340 -0.346 0.000 0.211 50 L C 2.677 179.534 176.870 -0.021 0.000 1.107 50 L CA 1.228 56.079 54.840 0.019 0.000 0.783 50 L CB -0.814 41.234 42.059 -0.018 0.000 0.919 50 L HN 0.892 nan 8.230 nan 0.000 0.442 51 H N 0.611 119.577 119.070 -0.172 0.000 2.456 51 H HA -0.122 4.226 4.556 -0.347 0.000 0.296 51 H C 1.473 176.772 175.328 -0.049 0.000 1.079 51 H CA 0.871 56.824 56.048 -0.159 0.000 1.322 51 H CB -0.482 29.202 29.762 -0.130 0.000 1.388 51 H HN 0.323 nan 8.280 nan 0.000 0.538 52 K N 0.546 120.635 120.400 -0.519 0.000 2.442 52 K HA -0.054 4.058 4.320 -0.346 0.000 0.198 52 K C 1.344 177.856 176.600 -0.148 0.000 1.042 52 K CA 0.872 56.952 56.287 -0.346 0.000 0.958 52 K CB 0.146 32.446 32.500 -0.333 0.000 0.766 52 K HN 0.524 nan 8.250 nan 0.000 0.474 53 Q N -0.329 119.410 119.800 -0.103 0.000 2.219 53 Q HA 0.241 4.373 4.340 -0.346 0.000 0.209 53 Q C 0.132 176.115 176.000 -0.028 0.000 0.854 53 Q CA -0.033 55.737 55.803 -0.055 0.000 0.960 53 Q CB 0.583 29.293 28.738 -0.048 0.000 1.116 53 Q HN 0.199 nan 8.270 nan 0.000 0.500 54 M N -0.007 119.585 119.600 -0.014 0.000 2.690 54 M HA 0.420 4.693 4.480 -0.346 0.000 0.302 54 M C -0.538 175.805 176.300 0.072 0.000 1.234 54 M CA -0.860 54.460 55.300 0.034 0.000 0.853 54 M CB 2.429 35.059 32.600 0.049 0.000 1.748 54 M HN -0.147 nan 8.290 nan 0.000 0.469 55 R N 1.659 122.214 120.500 0.092 0.000 2.196 55 R HA 0.496 4.628 4.340 -0.346 0.000 0.340 55 R C -1.274 175.122 176.300 0.160 0.000 1.043 55 R CA -0.230 55.931 56.100 0.102 0.000 0.883 55 R CB 0.163 30.505 30.300 0.070 0.000 1.078 55 R HN 0.616 nan 8.270 nan 0.000 0.462 56 I N 5.084 125.770 120.570 0.194 0.000 2.471 56 I HA 0.117 4.079 4.170 -0.346 0.000 0.286 56 I C -0.408 175.803 176.117 0.156 0.000 1.079 56 I CA -0.377 61.077 61.300 0.257 0.000 1.398 56 I CB 1.423 39.623 38.000 0.333 0.000 1.403 56 I HN 0.293 nan 8.210 nan 0.000 0.530 57 V N 7.085 127.065 119.914 0.109 0.000 2.483 57 V HA 0.219 4.131 4.120 -0.346 0.000 0.297 57 V C 0.178 176.259 176.094 -0.022 0.000 1.027 57 V CA -1.013 61.307 62.300 0.034 0.000 0.855 57 V CB 1.640 33.468 31.823 0.009 0.000 0.995 57 V HN 0.648 nan 8.190 nan 0.000 0.424 58 K N 7.063 127.441 120.400 -0.036 0.000 2.451 58 K HA 0.201 4.313 4.320 -0.346 0.000 0.280 58 K C -2.214 174.297 176.600 -0.149 0.000 1.020 58 K CA -0.988 55.237 56.287 -0.103 0.000 1.008 58 K CB 0.830 33.285 32.500 -0.075 0.000 0.917 58 K HN 0.410 nan 8.250 nan 0.000 0.478 59 P HA 0.118 nan 4.420 nan 0.000 0.280 59 P C -1.243 175.936 177.300 -0.202 0.000 1.244 59 P CA -0.121 62.798 63.100 -0.301 0.000 0.784 59 P CB 0.859 32.185 31.700 -0.623 0.000 0.913 60 K N 1.573 121.890 120.400 -0.140 0.000 2.218 60 K HA 0.314 4.426 4.320 -0.346 0.000 0.276 60 K C -0.085 176.462 176.600 -0.088 0.000 1.022 60 K CA -0.887 55.346 56.287 -0.090 0.000 0.946 60 K CB 0.923 33.390 32.500 -0.055 0.000 1.000 60 K HN 0.238 nan 8.250 nan 0.000 0.468 61 V N 2.327 122.205 119.914 -0.060 0.000 2.715 61 V HA 0.076 3.988 4.120 -0.346 0.000 0.299 61 V C 0.464 176.539 176.094 -0.031 0.000 1.054 61 V CA -0.525 61.748 62.300 -0.046 0.000 1.077 61 V CB 1.041 32.848 31.823 -0.027 0.000 0.972 61 V HN 0.869 nan 8.190 nan 0.000 0.484 62 A N 4.309 127.111 122.820 -0.030 0.000 2.409 62 A HA 0.507 4.619 4.320 -0.346 0.000 0.262 62 A C 0.763 178.348 177.584 0.002 0.000 1.113 62 A CA 0.014 52.046 52.037 -0.007 0.000 0.790 62 A CB 0.072 19.074 19.000 0.004 0.000 1.046 62 A HN 1.161 nan 8.150 nan 0.000 0.496 63 S N 2.766 118.481 115.700 0.024 0.000 2.584 63 S HA 0.185 4.447 4.470 -0.346 0.000 0.270 63 S C 1.127 175.767 174.600 0.067 0.000 1.346 63 S CA 0.255 58.480 58.200 0.042 0.000 1.018 63 S CB 0.300 63.524 63.200 0.039 0.000 0.899 63 S HN 0.756 nan 8.310 nan 0.000 0.542 64 M N 1.088 120.742 119.600 0.090 0.000 2.106 64 M HA -0.134 4.138 4.480 -0.346 0.000 0.259 64 M C 2.089 178.449 176.300 0.099 0.000 1.068 64 M CA 2.086 57.457 55.300 0.118 0.000 1.100 64 M CB -1.033 31.630 32.600 0.106 0.000 1.351 64 M HN 0.975 nan 8.290 nan 0.000 0.404 65 E N -0.448 119.797 120.200 0.075 0.000 2.077 65 E HA -0.248 3.894 4.350 -0.346 0.000 0.193 65 E C 1.807 178.456 176.600 0.082 0.000 0.989 65 E CA 1.658 58.099 56.400 0.070 0.000 0.800 65 E CB -0.138 29.593 29.700 0.052 0.000 0.746 65 E HN 0.691 nan 8.360 nan 0.000 0.452 66 E N -0.109 120.139 120.200 0.081 0.000 2.072 66 E HA -0.160 3.982 4.350 -0.346 0.000 0.191 66 E C 2.193 178.871 176.600 0.130 0.000 0.985 66 E CA 1.326 57.780 56.400 0.090 0.000 0.801 66 E CB -0.035 29.708 29.700 0.071 0.000 0.750 66 E HN 0.351 nan 8.360 nan 0.000 0.452 67 M N 0.023 119.710 119.600 0.145 0.000 2.229 67 M HA -0.070 4.202 4.480 -0.346 0.000 0.264 67 M C 2.257 178.712 176.300 0.257 0.000 1.063 67 M CA 1.091 56.525 55.300 0.223 0.000 1.114 67 M CB -0.006 32.705 32.600 0.185 0.000 1.387 67 M HN 0.071 nan 8.290 nan 0.000 0.420 68 A N 0.298 123.226 122.820 0.179 0.000 2.206 68 A HA -0.046 4.066 4.320 -0.346 0.000 0.211 68 A C 2.090 179.745 177.584 0.119 0.000 1.158 68 A CA 1.398 53.524 52.037 0.147 0.000 0.761 68 A CB -1.013 18.051 19.000 0.106 0.000 0.801 68 A HN 0.589 nan 8.150 nan 0.000 0.473 69 T N -3.991 110.643 114.554 0.133 0.000 2.962 69 T HA -0.079 4.063 4.350 -0.346 0.000 0.270 69 T C 1.374 176.173 174.700 0.166 0.000 1.088 69 T CA 1.487 63.662 62.100 0.125 0.000 1.127 69 T CB -0.280 68.659 68.868 0.119 0.000 0.883 69 T HN 0.365 nan 8.240 nan 0.000 0.493 70 F N 1.154 121.088 119.950 -0.028 0.000 2.537 70 F HA 0.357 4.677 4.527 -0.344 0.000 0.275 70 F C 0.999 176.703 175.800 -0.159 0.000 0.947 70 F CA -0.830 57.073 58.000 -0.162 0.000 1.238 70 F CB 0.037 38.850 39.000 -0.311 0.000 1.071 70 F HN 0.076 nan 8.300 nan 0.000 0.749 71 H N 1.399 120.429 119.070 -0.067 0.000 2.629 71 H HA 0.234 4.582 4.556 -0.347 0.000 0.357 71 H C 0.324 175.631 175.328 -0.034 0.000 1.121 71 H CA 0.595 56.560 56.048 -0.138 0.000 1.406 71 H CB 0.782 30.631 29.762 0.145 0.000 1.456 71 H HN 0.128 nan 8.280 nan 0.000 0.579 72 T N -0.481 114.141 114.554 0.114 0.000 2.918 72 T HA -0.016 4.126 4.350 -0.346 0.000 0.302 72 T C 1.064 175.847 174.700 0.138 0.000 1.045 72 T CA -0.829 61.332 62.100 0.101 0.000 1.114 72 T CB 0.827 69.754 68.868 0.099 0.000 0.965 72 T HN 0.398 nan 8.240 nan 0.000 0.540 73 D N 1.882 122.333 120.400 0.084 0.000 2.149 73 D HA -0.124 4.308 4.640 -0.346 0.000 0.198 73 D C 2.298 178.612 176.300 0.024 0.000 0.990 73 D CA 1.677 55.708 54.000 0.052 0.000 0.839 73 D CB -0.545 40.274 40.800 0.032 0.000 0.948 73 D HN 0.796 nan 8.370 nan 0.000 0.460 74 A N 0.253 123.108 122.820 0.058 0.000 1.902 74 A HA -0.227 3.885 4.320 -0.346 0.000 0.217 74 A C 2.196 179.739 177.584 -0.069 0.000 1.181 74 A CA 1.351 53.418 52.037 0.050 0.000 0.623 74 A CB -0.985 18.111 19.000 0.159 0.000 0.818 74 A HN 0.336 nan 8.150 nan 0.000 0.443 75 Y N 0.585 120.811 120.300 -0.123 0.000 2.163 75 Y HA -0.130 4.213 4.550 -0.345 0.000 0.288 75 Y C 1.941 177.717 175.900 -0.205 0.000 1.136 75 Y CA 1.732 59.655 58.100 -0.296 0.000 1.147 75 Y CB -0.478 37.958 38.460 -0.040 0.000 0.987 75 Y HN 0.199 nan 8.280 nan 0.000 0.509 76 L N -0.020 121.058 121.223 -0.241 0.000 2.042 76 L HA -0.261 3.871 4.340 -0.346 0.000 0.210 76 L C 2.583 179.257 176.870 -0.326 0.000 1.076 76 L CA 1.352 56.060 54.840 -0.219 0.000 0.749 76 L CB -0.671 41.419 42.059 0.051 0.000 0.893 76 L HN 0.263 nan 8.230 nan 0.000 0.432 77 Q N -0.862 118.776 119.800 -0.269 0.000 2.079 77 Q HA -0.243 3.890 4.340 -0.346 0.000 0.200 77 Q C 2.102 177.883 176.000 -0.365 0.000 0.974 77 Q CA 1.765 57.390 55.803 -0.296 0.000 0.840 77 Q CB -0.492 28.145 28.738 -0.170 0.000 0.898 77 Q HN 0.601 nan 8.270 nan 0.000 0.430 78 H N 0.691 119.469 119.070 -0.487 0.000 2.326 78 H HA 0.009 4.357 4.556 -0.346 0.000 0.301 78 H C 2.069 177.097 175.328 -0.501 0.000 1.081 78 H CA 1.208 56.938 56.048 -0.530 0.000 1.334 78 H CB -0.196 29.099 29.762 -0.779 0.000 1.385 78 H HN 0.095 nan 8.280 nan 0.000 0.504 79 L N 0.324 121.223 121.223 -0.539 0.000 2.013 79 L HA -0.266 3.866 4.340 -0.346 0.000 0.212 79 L C 2.552 179.166 176.870 -0.428 0.000 1.073 79 L CA 2.173 56.762 54.840 -0.418 0.000 0.753 79 L CB -0.536 41.300 42.059 -0.372 0.000 0.890 79 L HN 0.532 nan 8.230 nan 0.000 0.432 80 Q N -0.116 119.242 119.800 -0.737 0.000 2.124 80 Q HA -0.296 3.836 4.340 -0.346 0.000 0.202 80 Q C 2.194 177.855 176.000 -0.566 0.000 0.977 80 Q CA 1.901 57.101 55.803 -1.006 0.000 0.850 80 Q CB 0.055 27.939 28.738 -1.424 0.000 0.901 80 Q HN 0.375 nan 8.270 nan 0.000 0.429 81 K N -0.256 119.838 120.400 -0.511 0.000 2.002 81 K HA -0.153 3.959 4.320 -0.346 0.000 0.209 81 K C 1.979 178.364 176.600 -0.359 0.000 1.048 81 K CA 1.762 57.808 56.287 -0.403 0.000 0.930 81 K CB -0.079 32.160 32.500 -0.435 0.000 0.714 81 K HN 0.285 nan 8.250 nan 0.000 0.438 82 V N -1.677 117.967 119.914 -0.449 0.000 2.809 82 V HA -0.086 3.826 4.120 -0.346 0.000 0.256 82 V C 2.066 178.033 176.094 -0.212 0.000 1.080 82 V CA 1.906 64.019 62.300 -0.312 0.000 1.102 82 V CB -0.265 31.360 31.823 -0.330 0.000 0.705 82 V HN 0.295 nan 8.190 nan 0.000 0.475 83 S N -0.379 115.176 115.700 -0.241 0.000 2.402 83 S HA -0.203 4.059 4.470 -0.346 0.000 0.229 83 S C 2.102 176.593 174.600 -0.180 0.000 1.021 83 S CA 1.439 59.514 58.200 -0.208 0.000 0.974 83 S CB -0.368 62.721 63.200 -0.185 0.000 0.800 83 S HN 0.694 nan 8.310 nan 0.000 0.484 84 Q N 0.892 120.586 119.800 -0.175 0.000 2.077 84 Q HA -0.056 4.077 4.340 -0.346 0.000 0.206 84 Q C 1.416 177.356 176.000 -0.100 0.000 0.989 84 Q CA 1.438 57.160 55.803 -0.135 0.000 0.853 84 Q CB -0.282 28.378 28.738 -0.129 0.000 0.907 84 Q HN 0.676 nan 8.270 nan 0.000 0.418 85 E N -1.679 118.467 120.200 -0.090 0.000 2.601 85 E HA 0.225 4.367 4.350 -0.346 0.000 0.219 85 E C 0.138 176.707 176.600 -0.052 0.000 0.964 85 E CA 0.325 56.689 56.400 -0.059 0.000 1.050 85 E CB 1.162 30.837 29.700 -0.043 0.000 1.068 85 E HN 0.385 nan 8.360 nan 0.000 0.496 86 G N 3.380 112.137 108.800 -0.072 0.000 2.298 86 G HA2 -0.244 3.508 3.960 -0.346 0.000 0.287 86 G HA3 -0.244 3.508 3.960 -0.346 0.000 0.287 86 G C -0.274 174.615 174.900 -0.019 0.000 1.075 86 G CA 0.452 45.520 45.100 -0.053 0.000 0.960 86 G HN 0.199 nan 8.290 nan 0.000 0.502 87 D N 0.048 120.435 120.400 -0.021 0.000 2.398 87 D HA 0.265 4.697 4.640 -0.346 0.000 0.250 87 D C 0.882 177.218 176.300 0.060 0.000 1.287 87 D CA -0.349 53.666 54.000 0.024 0.000 0.992 87 D CB 0.321 41.145 40.800 0.040 0.000 1.071 87 D HN 0.244 nan 8.370 nan 0.000 0.514 88 D N 2.133 122.573 120.400 0.065 0.000 2.370 88 D HA 0.037 4.469 4.640 -0.346 0.000 0.230 88 D C -0.321 176.044 176.300 0.108 0.000 1.143 88 D CA 0.075 54.131 54.000 0.092 0.000 0.834 88 D CB 0.335 41.182 40.800 0.079 0.000 0.944 88 D HN 0.269 nan 8.370 nan 0.000 0.504 89 D N -1.329 119.139 120.400 0.112 0.000 2.582 89 D HA 0.010 4.442 4.640 -0.346 0.000 0.246 89 D C -0.332 176.037 176.300 0.116 0.000 1.334 89 D CA -0.327 53.731 54.000 0.096 0.000 0.805 89 D CB -0.089 40.743 40.800 0.053 0.000 1.087 89 D HN 0.346 nan 8.370 nan 0.000 0.499 90 H N 2.434 121.559 119.070 0.093 0.000 2.767 90 H HA 0.091 4.440 4.556 -0.346 0.000 0.316 90 H C -1.117 174.294 175.328 0.138 0.000 1.059 90 H CA -1.002 55.119 56.048 0.122 0.000 1.461 90 H CB 1.472 31.336 29.762 0.170 0.000 1.475 90 H HN -0.181 nan 8.280 nan 0.000 0.531 91 P HA -0.178 nan 4.420 nan 0.000 0.216 91 P C 0.571 177.978 177.300 0.178 0.000 1.150 91 P CA 1.131 64.274 63.100 0.072 0.000 0.837 91 P CB 0.434 32.116 31.700 -0.031 0.000 0.786 92 D N -0.713 119.922 120.400 0.391 0.000 2.310 92 D HA -0.055 4.377 4.640 -0.346 0.000 0.212 92 D C 2.059 178.411 176.300 0.088 0.000 0.965 92 D CA 0.710 54.839 54.000 0.215 0.000 0.879 92 D CB -0.546 40.420 40.800 0.276 0.000 0.921 92 D HN 0.106 nan 8.370 nan 0.000 0.510 93 S N 0.391 116.253 115.700 0.271 0.000 2.383 93 S HA -0.130 4.132 4.470 -0.346 0.000 0.229 93 S C 2.066 176.767 174.600 0.169 0.000 1.030 93 S CA 0.501 58.874 58.200 0.288 0.000 1.002 93 S CB -0.132 63.297 63.200 0.381 0.000 0.829 93 S HN 0.278 nan 8.310 nan 0.000 0.467 94 I N 1.581 122.213 120.570 0.104 0.000 2.151 94 I HA -0.260 3.702 4.170 -0.346 0.000 0.243 94 I C 2.350 178.463 176.117 -0.007 0.000 1.080 94 I CA 1.505 62.838 61.300 0.055 0.000 1.339 94 I CB -0.450 37.568 38.000 0.030 0.000 1.039 94 I HN 0.321 nan 8.210 nan 0.000 0.409 95 E N -0.512 119.624 120.200 -0.108 0.000 2.204 95 E HA -0.188 3.955 4.350 -0.346 0.000 0.194 95 E C 1.271 177.695 176.600 -0.293 0.000 0.989 95 E CA 1.004 57.259 56.400 -0.243 0.000 0.824 95 E CB -0.047 29.418 29.700 -0.393 0.000 0.756 95 E HN 0.537 nan 8.360 nan 0.000 0.477 96 Y N -0.398 119.883 120.300 -0.031 0.000 2.468 96 Y HA 0.258 4.600 4.550 -0.347 0.000 0.268 96 Y C 1.542 177.493 175.900 0.085 0.000 1.177 96 Y CA 0.269 58.393 58.100 0.039 0.000 1.265 96 Y CB 0.708 39.216 38.460 0.080 0.000 1.103 96 Y HN 0.087 nan 8.280 nan 0.000 0.522 97 G N -0.216 108.676 108.800 0.153 0.000 2.159 97 G HA2 -0.249 3.503 3.960 -0.346 0.000 0.256 97 G HA3 -0.249 3.503 3.960 -0.346 0.000 0.256 97 G C -0.270 174.709 174.900 0.131 0.000 0.977 97 G CA -0.221 44.944 45.100 0.108 0.000 0.652 97 G HN 0.071 nan 8.290 nan 0.000 0.531 98 L N 0.581 121.925 121.223 0.202 0.000 2.326 98 L HA 0.808 4.940 4.340 -0.346 0.000 0.278 98 L C 1.105 178.079 176.870 0.173 0.000 1.092 98 L CA 0.814 55.781 54.840 0.211 0.000 0.810 98 L CB 0.640 42.881 42.059 0.304 0.000 1.153 98 L HN 0.899 nan 8.230 nan 0.000 0.439 99 G N 1.689 110.584 108.800 0.159 0.000 2.564 99 G HA2 -0.078 3.674 3.960 -0.346 0.000 0.139 99 G HA3 -0.078 3.674 3.960 -0.346 0.000 0.139 99 G C 0.040 175.047 174.900 0.178 0.000 1.147 99 G CA 0.043 45.240 45.100 0.161 0.000 1.031 99 G HN 0.340 nan 8.290 nan 0.000 0.482 100 Y N 1.447 121.780 120.300 0.055 0.000 2.070 100 Y HA -0.041 4.301 4.550 -0.347 0.000 0.280 100 Y C 2.587 178.523 175.900 0.060 0.000 1.148 100 Y CA 2.916 61.042 58.100 0.045 0.000 1.125 100 Y CB -0.290 38.186 38.460 0.027 0.000 0.975 100 Y HN 0.360 nan 8.280 nan 0.000 0.492 101 D N -0.906 119.464 120.400 -0.049 0.000 2.117 101 D HA -0.119 4.313 4.640 -0.346 0.000 0.197 101 D C 0.448 176.772 176.300 0.040 0.000 0.987 101 D CA 1.448 55.432 54.000 -0.027 0.000 0.829 101 D CB -0.343 40.441 40.800 -0.027 0.000 0.961 101 D HN 0.237 nan 8.370 nan 0.000 0.460 102 C N 2.987 122.290 119.300 0.005 0.000 3.075 102 C HA 0.311 4.563 4.460 -0.346 0.000 0.262 102 C C -2.271 172.828 174.990 0.182 0.000 1.371 102 C CA -1.576 57.410 59.018 -0.053 0.000 1.594 102 C CB 0.116 27.657 27.740 -0.331 0.000 1.849 102 C HN 0.151 nan 8.230 nan 0.000 0.475 103 P HA 0.135 nan 4.420 nan 0.000 0.269 103 P C -0.217 177.232 177.300 0.248 0.000 1.215 103 P CA 0.520 63.735 63.100 0.192 0.000 0.780 103 P CB 0.817 32.582 31.700 0.108 0.000 0.898 104 A N 1.737 124.654 122.820 0.161 0.000 3.015 104 A HA 0.315 4.428 4.320 -0.346 0.000 0.293 104 A C 0.805 178.391 177.584 0.004 0.000 1.572 104 A CA -0.213 51.876 52.037 0.086 0.000 1.274 104 A CB -1.223 17.820 19.000 0.072 0.000 1.156 104 A HN 0.538 nan 8.150 nan 0.000 0.562 105 T N 1.451 115.983 114.554 -0.037 0.000 2.884 105 T HA 0.278 4.420 4.350 -0.346 0.000 0.298 105 T C 0.398 175.017 174.700 -0.134 0.000 0.998 105 T CA -0.575 61.494 62.100 -0.053 0.000 1.124 105 T CB 0.294 69.157 68.868 -0.008 0.000 0.931 105 T HN 0.691 nan 8.240 nan 0.000 0.531 106 E N 2.840 122.981 120.200 -0.097 0.000 2.708 106 E HA 0.100 4.243 4.350 -0.346 0.000 0.260 106 E C 1.217 177.656 176.600 -0.269 0.000 0.937 106 E CA 0.710 57.029 56.400 -0.136 0.000 0.953 106 E CB -0.542 29.120 29.700 -0.063 0.000 0.915 106 E HN 1.300 nan 8.360 nan 0.000 0.487 107 G N 2.839 111.411 108.800 -0.381 0.000 2.179 107 G HA2 -0.357 3.395 3.960 -0.346 0.000 0.260 107 G HA3 -0.357 3.395 3.960 -0.346 0.000 0.260 107 G C 0.584 174.741 174.900 -1.239 0.000 0.977 107 G CA 0.252 44.918 45.100 -0.723 0.000 0.641 107 G HN 0.594 nan 8.290 nan 0.000 0.533 108 I N -0.019 120.058 120.570 -0.823 0.000 2.394 108 I HA 0.138 4.101 4.170 -0.346 0.000 0.251 108 I C 2.134 177.950 176.117 -0.501 0.000 1.136 108 I CA 1.694 62.545 61.300 -0.748 0.000 1.425 108 I CB -0.360 37.253 38.000 -0.646 0.000 1.079 108 I HN 0.309 nan 8.210 nan 0.000 0.425 109 F N 1.391 121.063 119.950 -0.462 0.000 2.134 109 F HA -0.241 4.079 4.527 -0.346 0.000 0.299 109 F C 2.246 177.909 175.800 -0.229 0.000 1.097 109 F CA 2.010 59.824 58.000 -0.310 0.000 1.264 109 F CB -0.453 38.382 39.000 -0.275 0.000 1.001 109 F HN 0.157 nan 8.300 nan 0.000 0.479 110 D N -0.611 119.664 120.400 -0.208 0.000 2.117 110 D HA -0.212 4.220 4.640 -0.346 0.000 0.197 110 D C 2.192 178.463 176.300 -0.048 0.000 0.987 110 D CA 1.486 55.401 54.000 -0.142 0.000 0.829 110 D CB -0.577 40.187 40.800 -0.060 0.000 0.961 110 D HN 0.331 nan 8.370 nan 0.000 0.460 111 Y N 1.257 121.466 120.300 -0.152 0.000 2.224 111 Y HA -0.012 4.330 4.550 -0.347 0.000 0.289 111 Y C 2.561 178.373 175.900 -0.147 0.000 1.146 111 Y CA 0.134 58.150 58.100 -0.140 0.000 1.182 111 Y CB -1.214 37.134 38.460 -0.186 0.000 0.983 111 Y HN -0.077 nan 8.280 nan 0.000 0.524 112 A N -0.066 122.695 122.820 -0.099 0.000 1.930 112 A HA 0.108 4.220 4.320 -0.346 0.000 0.215 112 A C 2.477 179.983 177.584 -0.130 0.000 1.176 112 A CA 1.290 53.262 52.037 -0.109 0.000 0.632 112 A CB -0.972 17.941 19.000 -0.146 0.000 0.819 112 A HN 0.336 nan 8.150 nan 0.000 0.445 113 A N 0.026 122.666 122.820 -0.300 0.000 1.930 113 A HA 0.209 4.322 4.320 -0.346 0.000 0.217 113 A C 2.441 179.980 177.584 -0.075 0.000 1.175 113 A CA 1.824 53.708 52.037 -0.255 0.000 0.627 113 A CB -0.854 17.896 19.000 -0.416 0.000 0.815 113 A HN 0.937 nan 8.150 nan 0.000 0.443 114 A N 0.028 122.845 122.820 -0.005 0.000 1.877 114 A HA -0.079 4.033 4.320 -0.346 0.000 0.216 114 A C 2.119 179.793 177.584 0.151 0.000 1.186 114 A CA 1.558 53.646 52.037 0.084 0.000 0.620 114 A CB -0.550 18.575 19.000 0.208 0.000 0.822 114 A HN 0.487 nan 8.150 nan 0.000 0.443 115 I N -0.542 120.171 120.570 0.237 0.000 2.286 115 I HA -0.145 3.818 4.170 -0.346 0.000 0.245 115 I C 2.700 178.935 176.117 0.196 0.000 1.104 115 I CA 0.948 62.442 61.300 0.324 0.000 1.397 115 I CB -0.603 37.601 38.000 0.340 0.000 1.072 115 I HN 0.405 nan 8.210 nan 0.000 0.417 116 G N 0.660 109.543 108.800 0.138 0.000 2.446 116 G HA2 -0.217 3.535 3.960 -0.346 0.000 0.217 116 G HA3 -0.217 3.535 3.960 -0.346 0.000 0.217 116 G C 1.728 176.666 174.900 0.064 0.000 1.168 116 G CA 0.864 46.037 45.100 0.122 0.000 0.771 116 G HN 0.487 nan 8.290 nan 0.000 0.551 117 G N 1.047 109.856 108.800 0.015 0.000 2.442 117 G HA2 0.025 3.777 3.960 -0.346 0.000 0.219 117 G HA3 0.025 3.777 3.960 -0.346 0.000 0.219 117 G C 2.033 176.881 174.900 -0.085 0.000 1.141 117 G CA 1.576 46.656 45.100 -0.034 0.000 0.763 117 G HN 0.674 nan 8.290 nan 0.000 0.554 118 A N 0.198 122.934 122.820 -0.139 0.000 1.898 118 A HA 0.004 4.117 4.320 -0.346 0.000 0.216 118 A C 2.526 180.053 177.584 -0.095 0.000 1.181 118 A CA 2.387 54.283 52.037 -0.236 0.000 0.620 118 A CB -0.871 17.875 19.000 -0.424 0.000 0.819 118 A HN 0.283 nan 8.150 nan 0.000 0.442 119 T N 0.189 114.740 114.554 -0.006 0.000 2.867 119 T HA -0.034 4.108 4.350 -0.346 0.000 0.268 119 T C 1.747 176.455 174.700 0.013 0.000 1.057 119 T CA 1.367 63.477 62.100 0.016 0.000 1.136 119 T CB -0.368 68.540 68.868 0.067 0.000 0.874 119 T HN 0.412 nan 8.240 nan 0.000 0.466 120 I N 1.104 121.684 120.570 0.017 0.000 2.252 120 I HA -0.168 3.794 4.170 -0.346 0.000 0.245 120 I C 2.684 178.802 176.117 0.002 0.000 1.102 120 I CA 1.067 62.380 61.300 0.021 0.000 1.385 120 I CB -0.528 37.488 38.000 0.027 0.000 1.064 120 I HN 0.225 nan 8.210 nan 0.000 0.414 121 T N 0.717 115.254 114.554 -0.029 0.000 2.708 121 T HA -0.163 3.979 4.350 -0.346 0.000 0.266 121 T C 2.106 176.789 174.700 -0.028 0.000 1.037 121 T CA 1.443 63.520 62.100 -0.040 0.000 1.146 121 T CB -0.381 68.438 68.868 -0.082 0.000 0.865 121 T HN 0.467 nan 8.240 nan 0.000 0.435 122 A N 1.661 124.456 122.820 -0.041 0.000 1.892 122 A HA -0.018 4.095 4.320 -0.346 0.000 0.218 122 A C 2.653 180.237 177.584 -0.001 0.000 1.188 122 A CA 2.187 54.204 52.037 -0.034 0.000 0.631 122 A CB -1.241 17.725 19.000 -0.057 0.000 0.822 122 A HN 0.531 nan 8.150 nan 0.000 0.447 123 A N -1.369 121.461 122.820 0.016 0.000 1.902 123 A HA -0.193 3.919 4.320 -0.346 0.000 0.217 123 A C 2.148 179.775 177.584 0.072 0.000 1.181 123 A CA 2.161 54.230 52.037 0.053 0.000 0.623 123 A CB -0.507 18.529 19.000 0.061 0.000 0.818 123 A HN 0.545 nan 8.150 nan 0.000 0.443 124 Q N -0.335 119.492 119.800 0.045 0.000 2.084 124 Q HA -0.150 3.982 4.340 -0.346 0.000 0.202 124 Q C 1.998 178.022 176.000 0.040 0.000 0.978 124 Q CA 2.148 57.974 55.803 0.039 0.000 0.844 124 Q CB -1.006 27.743 28.738 0.019 0.000 0.898 124 Q HN 0.658 nan 8.270 nan 0.000 0.426 125 C N -0.330 118.989 119.300 0.031 0.000 2.413 125 C HA -0.128 4.125 4.460 -0.346 0.000 0.276 125 C C 2.366 177.392 174.990 0.060 0.000 1.248 125 C CA 0.442 59.480 59.018 0.034 0.000 1.742 125 C CB -1.169 26.582 27.740 0.019 0.000 2.017 125 C HN 0.475 nan 8.230 nan 0.000 0.481 126 L N 0.459 121.732 121.223 0.083 0.000 2.027 126 L HA -0.052 4.080 4.340 -0.346 0.000 0.206 126 L C 2.283 179.291 176.870 0.229 0.000 1.074 126 L CA 1.671 56.596 54.840 0.143 0.000 0.745 126 L CB -1.184 40.959 42.059 0.140 0.000 0.898 126 L HN 0.334 nan 8.230 nan 0.000 0.433 127 I N -0.345 120.340 120.570 0.192 0.000 2.286 127 I HA -0.281 3.682 4.170 -0.346 0.000 0.248 127 I C 1.491 177.620 176.117 0.021 0.000 1.115 127 I CA 1.132 62.485 61.300 0.088 0.000 1.392 127 I CB -0.235 37.784 38.000 0.031 0.000 1.065 127 I HN 0.234 nan 8.210 nan 0.000 0.418 128 D N 0.628 121.051 120.400 0.038 0.000 2.363 128 D HA 0.040 4.473 4.640 -0.346 0.000 0.226 128 D C 1.609 177.927 176.300 0.030 0.000 1.020 128 D CA 0.932 54.944 54.000 0.019 0.000 0.892 128 D CB 0.100 40.911 40.800 0.017 0.000 0.900 128 D HN 0.426 nan 8.370 nan 0.000 0.531 129 G N 1.278 110.113 108.800 0.059 0.000 2.153 129 G HA2 -0.402 3.350 3.960 -0.346 0.000 0.252 129 G HA3 -0.402 3.350 3.960 -0.346 0.000 0.252 129 G C 0.962 175.890 174.900 0.046 0.000 0.994 129 G CA 0.796 45.933 45.100 0.061 0.000 0.698 129 G HN 0.408 nan 8.290 nan 0.000 0.521 130 M N -0.200 119.425 119.600 0.042 0.000 2.213 130 M HA 0.106 4.379 4.480 -0.346 0.000 0.263 130 M C 1.450 177.770 176.300 0.034 0.000 1.062 130 M CA 2.237 57.557 55.300 0.033 0.000 1.105 130 M CB -0.120 32.498 32.600 0.030 0.000 1.385 130 M HN 1.003 nan 8.290 nan 0.000 0.417 131 C N -2.313 117.011 119.300 0.039 0.000 3.318 131 C HA 0.524 4.776 4.460 -0.346 0.000 0.322 131 C C 0.598 175.608 174.990 0.034 0.000 1.398 131 C CA -1.137 57.899 59.018 0.030 0.000 1.339 131 C CB 1.546 29.300 27.740 0.022 0.000 1.668 131 C HN 0.245 nan 8.230 nan 0.000 0.462 132 K N 0.113 120.525 120.400 0.020 0.000 2.352 132 K HA 0.318 4.430 4.320 -0.346 0.000 0.194 132 K C -0.132 176.460 176.600 -0.013 0.000 1.038 132 K CA 0.656 56.950 56.287 0.011 0.000 1.023 132 K CB 0.671 33.177 32.500 0.010 0.000 0.840 132 K HN 0.641 nan 8.250 nan 0.000 0.519 133 V N 0.960 120.864 119.914 -0.017 0.000 2.577 133 V HA 0.560 4.472 4.120 -0.346 0.000 0.303 133 V C -0.963 175.105 176.094 -0.043 0.000 1.042 133 V CA -1.183 61.092 62.300 -0.042 0.000 0.872 133 V CB 1.704 33.498 31.823 -0.048 0.000 0.998 133 V HN 0.090 nan 8.190 nan 0.000 0.423 134 A N 5.811 128.588 122.820 -0.071 0.000 2.393 134 A HA 0.950 5.062 4.320 -0.346 0.000 0.306 134 A C -1.061 176.427 177.584 -0.159 0.000 1.050 134 A CA -0.497 51.494 52.037 -0.077 0.000 0.724 134 A CB 1.213 20.184 19.000 -0.049 0.000 1.248 134 A HN 0.765 nan 8.150 nan 0.000 0.424 135 I N 2.157 122.612 120.570 -0.192 0.000 2.436 135 I HA 0.359 4.322 4.170 -0.346 0.000 0.289 135 I C -0.068 175.834 176.117 -0.360 0.000 1.010 135 I CA -0.291 60.768 61.300 -0.401 0.000 1.098 135 I CB 2.018 39.742 38.000 -0.461 0.000 1.266 135 I HN 0.802 nan 8.210 nan 0.000 0.434 136 N N 5.588 124.052 118.700 -0.394 0.000 2.716 136 N HA 0.206 4.738 4.740 -0.346 0.000 0.253 136 N C 0.241 175.648 175.510 -0.171 0.000 1.170 136 N CA -0.505 52.429 53.050 -0.193 0.000 0.807 136 N CB 0.673 39.122 38.487 -0.063 0.000 1.183 136 N HN 0.673 nan 8.380 nan 0.000 0.524 137 W N 1.351 122.583 121.300 -0.113 0.000 2.421 137 W HA -0.038 4.411 4.660 -0.352 0.000 0.270 137 W C 1.852 178.224 176.519 -0.246 0.000 1.233 137 W CA 0.023 57.164 57.345 -0.340 0.000 1.226 137 W CB 0.461 29.841 29.460 -0.133 0.000 1.121 137 W HN 0.430 nan 8.180 nan 0.000 0.579 138 S N -0.457 115.383 115.700 0.233 0.000 2.593 138 S HA 0.150 4.412 4.470 -0.346 0.000 0.217 138 S C 1.057 175.903 174.600 0.410 0.000 0.966 138 S CA 0.305 58.677 58.200 0.287 0.000 0.914 138 S CB -0.263 63.001 63.200 0.107 0.000 0.776 138 S HN 0.228 nan 8.310 nan 0.000 0.523 139 G N -0.268 108.651 108.800 0.198 0.000 2.606 139 G HA2 0.503 4.255 3.960 -0.346 0.000 0.262 139 G HA3 0.503 4.255 3.960 -0.346 0.000 0.262 139 G C 0.582 175.286 174.900 -0.325 0.000 1.394 139 G CA -0.123 45.065 45.100 0.148 0.000 1.044 139 G HN 0.644 nan 8.290 nan 0.000 0.553 140 G N -2.335 106.308 108.800 -0.262 0.000 2.164 140 G HA2 -0.192 3.561 3.960 -0.346 0.000 0.212 140 G HA3 -0.192 3.561 3.960 -0.346 0.000 0.212 140 G C -0.036 174.563 174.900 -0.502 0.000 1.031 140 G CA 0.100 44.980 45.100 -0.366 0.000 0.730 140 G HN 0.550 nan 8.290 nan 0.000 0.501 141 W N 1.566 122.951 121.300 0.142 0.000 1.664 141 W HA 0.489 4.945 4.660 -0.340 0.000 0.428 141 W C 1.605 178.264 176.519 0.233 0.000 0.726 141 W CA -0.188 57.278 57.345 0.202 0.000 1.774 141 W CB -0.694 28.910 29.460 0.240 0.000 1.801 141 W HN 0.615 nan 8.180 nan 0.000 0.243 142 H N -2.178 116.918 119.070 0.043 0.000 2.547 142 H HA -0.029 4.316 4.556 -0.351 0.000 0.272 142 H C 1.200 176.525 175.328 -0.005 0.000 0.989 142 H CA 0.662 56.700 56.048 -0.016 0.000 1.214 142 H CB 0.218 29.968 29.762 -0.020 0.000 1.389 142 H HN 0.324 nan 8.280 nan 0.000 0.577 143 H N 1.124 120.307 119.070 0.189 0.000 2.544 143 H HA 0.349 4.696 4.556 -0.348 0.000 0.269 143 H C 1.062 176.468 175.328 0.130 0.000 0.970 143 H CA 0.392 56.471 56.048 0.052 0.000 1.219 143 H CB -0.035 29.799 29.762 0.120 0.000 1.421 143 H HN 0.483 nan 8.280 nan 0.000 0.555 144 A N 2.356 125.375 122.820 0.333 0.000 2.511 144 A HA 0.189 4.301 4.320 -0.346 0.000 0.242 144 A C 0.610 178.401 177.584 0.345 0.000 1.069 144 A CA -0.057 52.172 52.037 0.321 0.000 0.763 144 A CB 0.542 19.792 19.000 0.417 0.000 1.001 144 A HN 0.052 nan 8.150 nan 0.000 0.498 145 K N 1.186 121.711 120.400 0.208 0.000 2.210 145 K HA 0.202 4.314 4.320 -0.346 0.000 0.236 145 K C 1.267 177.819 176.600 -0.080 0.000 1.016 145 K CA -0.411 55.952 56.287 0.126 0.000 0.913 145 K CB 1.153 33.655 32.500 0.003 0.000 1.141 145 K HN 0.806 nan 8.250 nan 0.000 0.462 146 K N 0.207 120.318 120.400 -0.481 0.000 2.152 146 K HA -0.176 3.936 4.320 -0.346 0.000 0.206 146 K C 0.311 176.747 176.600 -0.273 0.000 1.048 146 K CA 2.143 57.894 56.287 -0.894 0.000 0.933 146 K CB -0.023 31.958 32.500 -0.865 0.000 0.721 146 K HN 0.537 nan 8.250 nan 0.000 0.447 147 D N -0.284 119.965 120.400 -0.252 0.000 2.599 147 D HA 0.169 4.601 4.640 -0.346 0.000 0.249 147 D C -0.833 175.243 176.300 -0.373 0.000 1.313 147 D CA -0.378 53.510 54.000 -0.188 0.000 0.815 147 D CB 0.321 41.126 40.800 0.007 0.000 1.077 147 D HN 0.360 nan 8.370 nan 0.000 0.492 148 E N 0.207 120.018 120.200 -0.648 0.000 2.343 148 E HA 0.544 4.687 4.350 -0.346 0.000 0.286 148 E C -1.294 175.105 176.600 -0.335 0.000 0.915 148 E CA -0.740 55.423 56.400 -0.396 0.000 0.784 148 E CB 2.132 31.754 29.700 -0.130 0.000 1.251 148 E HN 0.164 nan 8.360 nan 0.000 0.407 149 A N 2.462 125.201 122.820 -0.135 0.000 2.386 149 A HA 0.583 4.695 4.320 -0.346 0.000 0.248 149 A C -0.220 177.362 177.584 -0.004 0.000 1.082 149 A CA 0.092 52.132 52.037 0.004 0.000 0.789 149 A CB 1.120 20.140 19.000 0.034 0.000 1.025 149 A HN 0.349 nan 8.150 nan 0.000 0.490 150 S N -0.065 115.644 115.700 0.015 0.000 2.548 150 S HA 0.519 4.782 4.470 -0.346 0.000 0.278 150 S C 0.077 174.723 174.600 0.077 0.000 1.150 150 S CA 0.679 58.924 58.200 0.075 0.000 0.907 150 S CB 0.679 63.966 63.200 0.146 0.000 1.108 150 S HN 2.689 nan 8.310 nan 0.000 0.459 151 G N 3.262 111.963 108.800 -0.164 0.000 2.295 151 G HA2 -0.252 3.500 3.960 -0.346 0.000 0.287 151 G HA3 -0.252 3.500 3.960 -0.346 0.000 0.287 151 G C 0.503 175.192 174.900 -0.351 0.000 1.055 151 G CA 0.465 45.200 45.100 -0.609 0.000 0.922 151 G HN 1.636 nan 8.290 nan 0.000 0.503 152 F N -4.618 115.285 119.950 -0.077 0.000 2.656 152 F HA -0.302 4.018 4.527 -0.345 0.000 0.381 152 F C 1.156 176.930 175.800 -0.042 0.000 0.603 152 F CA 0.073 58.052 58.000 -0.036 0.000 1.335 152 F CB -2.085 37.025 39.000 0.183 0.000 1.836 152 F HN 0.523 nan 8.300 nan 0.000 0.290 153 C N 0.736 120.132 119.300 0.161 0.000 2.303 153 C HA 0.482 4.734 4.460 -0.346 0.000 0.326 153 C C 1.154 176.152 174.990 0.015 0.000 1.285 153 C CA -0.365 58.803 59.018 0.249 0.000 1.675 153 C CB 0.232 28.260 27.740 0.479 0.000 2.289 153 C HN 0.324 nan 8.230 nan 0.000 0.512 154 Y N 1.239 121.635 120.300 0.160 0.000 2.522 154 Y HA 0.447 4.789 4.550 -0.346 0.000 0.277 154 Y C 0.474 176.491 175.900 0.194 0.000 1.104 154 Y CA -0.011 58.199 58.100 0.182 0.000 1.260 154 Y CB 0.183 38.689 38.460 0.076 0.000 1.151 154 Y HN 0.474 nan 8.280 nan 0.000 0.539 155 L N 0.320 121.747 121.223 0.340 0.000 2.455 155 L HA 0.390 4.523 4.340 -0.346 0.000 0.264 155 L C -0.874 176.304 176.870 0.513 0.000 0.968 155 L CA -0.604 54.425 54.840 0.316 0.000 0.827 155 L CB 1.603 43.775 42.059 0.187 0.000 1.317 155 L HN -0.101 nan 8.230 nan 0.000 0.407 156 N N 3.059 122.204 118.700 0.741 0.000 2.807 156 N HA 0.024 4.556 4.740 -0.346 0.000 0.259 156 N C 0.513 176.193 175.510 0.284 0.000 1.149 156 N CA 0.107 53.421 53.050 0.440 0.000 1.042 156 N CB 0.457 39.106 38.487 0.271 0.000 1.367 156 N HN 0.765 nan 8.380 nan 0.000 0.516 157 D N 1.624 122.204 120.400 0.300 0.000 2.178 157 D HA -0.174 4.258 4.640 -0.346 0.000 0.201 157 D C 1.300 177.677 176.300 0.129 0.000 0.980 157 D CA 0.596 54.728 54.000 0.221 0.000 0.842 157 D CB 0.028 40.987 40.800 0.264 0.000 0.948 157 D HN 0.356 nan 8.370 nan 0.000 0.472 158 A N 1.320 124.202 122.820 0.103 0.000 1.877 158 A HA -0.099 4.014 4.320 -0.346 0.000 0.216 158 A C 2.705 180.270 177.584 -0.033 0.000 1.186 158 A CA 1.717 53.773 52.037 0.032 0.000 0.620 158 A CB -0.973 18.028 19.000 0.002 0.000 0.822 158 A HN 0.191 nan 8.150 nan 0.000 0.443 159 V N 0.247 120.096 119.914 -0.109 0.000 2.287 159 V HA -0.286 3.626 4.120 -0.346 0.000 0.248 159 V C 2.586 178.663 176.094 -0.029 0.000 1.053 159 V CA 2.075 64.279 62.300 -0.160 0.000 1.027 159 V CB -0.777 30.579 31.823 -0.777 0.000 0.646 159 V HN 0.573 nan 8.190 nan 0.000 0.447 160 L N 0.150 121.374 121.223 0.001 0.000 2.046 160 L HA -0.085 4.047 4.340 -0.346 0.000 0.208 160 L C 2.636 179.553 176.870 0.079 0.000 1.077 160 L CA 1.728 56.612 54.840 0.074 0.000 0.747 160 L CB -1.162 40.971 42.059 0.122 0.000 0.896 160 L HN 0.481 nan 8.230 nan 0.000 0.432 161 G N 0.254 109.095 108.800 0.068 0.000 2.402 161 G HA2 -0.192 3.560 3.960 -0.346 0.000 0.216 161 G HA3 -0.192 3.560 3.960 -0.346 0.000 0.216 161 G C 1.597 176.536 174.900 0.065 0.000 1.162 161 G CA 0.500 45.638 45.100 0.063 0.000 0.777 161 G HN 0.264 nan 8.290 nan 0.000 0.539 162 I N 0.329 120.932 120.570 0.055 0.000 2.226 162 I HA -0.128 3.834 4.170 -0.346 0.000 0.245 162 I C 2.659 178.816 176.117 0.066 0.000 1.100 162 I CA 0.680 61.990 61.300 0.016 0.000 1.374 162 I CB -0.141 37.789 38.000 -0.117 0.000 1.057 162 I HN 0.126 nan 8.210 nan 0.000 0.413 163 L N -0.034 121.274 121.223 0.143 0.000 2.093 163 L HA -0.186 3.946 4.340 -0.346 0.000 0.208 163 L C 2.720 179.656 176.870 0.109 0.000 1.085 163 L CA 0.892 55.826 54.840 0.157 0.000 0.755 163 L CB -0.490 41.666 42.059 0.161 0.000 0.904 163 L HN 0.175 nan 8.230 nan 0.000 0.435 164 R N 0.890 121.447 120.500 0.095 0.000 2.081 164 R HA -0.121 4.011 4.340 -0.346 0.000 0.235 164 R C 2.084 178.443 176.300 0.099 0.000 1.131 164 R CA 1.630 57.780 56.100 0.083 0.000 0.960 164 R CB -0.780 29.563 30.300 0.073 0.000 0.856 164 R HN 0.263 nan 8.270 nan 0.000 0.436 165 L N 0.116 121.416 121.223 0.130 0.000 2.201 165 L HA -0.065 4.067 4.340 -0.346 0.000 0.212 165 L C 2.330 179.328 176.870 0.214 0.000 1.105 165 L CA 0.909 55.886 54.840 0.229 0.000 0.775 165 L CB -0.340 41.850 42.059 0.219 0.000 0.913 165 L HN 0.111 nan 8.230 nan 0.000 0.440 166 R N 0.239 120.817 120.500 0.129 0.000 2.285 166 R HA -0.064 4.069 4.340 -0.346 0.000 0.213 166 R C 2.141 178.473 176.300 0.053 0.000 1.068 166 R CA 0.595 56.753 56.100 0.097 0.000 1.004 166 R CB -0.270 30.080 30.300 0.083 0.000 0.873 166 R HN 0.436 nan 8.270 nan 0.000 0.467 167 R N 0.112 120.633 120.500 0.035 0.000 2.120 167 R HA -0.153 3.979 4.340 -0.346 0.000 0.234 167 R C 2.032 178.286 176.300 -0.077 0.000 1.123 167 R CA 1.514 57.608 56.100 -0.010 0.000 0.975 167 R CB 0.022 30.318 30.300 -0.007 0.000 0.866 167 R HN 0.111 nan 8.270 nan 0.000 0.446 168 K N -0.697 119.612 120.400 -0.152 0.000 2.344 168 K HA 0.106 4.218 4.320 -0.346 0.000 0.200 168 K C -0.251 176.086 176.600 -0.438 0.000 1.132 168 K CA 0.080 56.139 56.287 -0.381 0.000 0.935 168 K CB 0.469 32.570 32.500 -0.666 0.000 1.089 168 K HN -0.143 nan 8.250 nan 0.000 0.496 169 F N 1.731 121.678 119.950 -0.006 0.000 2.408 169 F HA 0.238 4.559 4.527 -0.343 0.000 0.344 169 F C 1.245 177.029 175.800 -0.027 0.000 1.112 169 F CA -0.782 57.209 58.000 -0.015 0.000 1.096 169 F CB 1.810 40.807 39.000 -0.005 0.000 1.129 169 F HN 0.064 nan 8.300 nan 0.000 0.486 170 E N 2.025 122.303 120.200 0.130 0.000 2.072 170 E HA 0.006 4.148 4.350 -0.346 0.000 0.190 170 E C 0.015 176.617 176.600 0.003 0.000 0.982 170 E CA 1.237 57.654 56.400 0.029 0.000 0.803 170 E CB 0.324 30.012 29.700 -0.020 0.000 0.755 170 E HN 0.507 nan 8.360 nan 0.000 0.453 171 R N 0.150 120.636 120.500 -0.024 0.000 2.532 171 R HA 0.383 4.516 4.340 -0.346 0.000 0.297 171 R C -1.082 175.262 176.300 0.073 0.000 0.984 171 R CA -0.685 55.368 56.100 -0.077 0.000 0.884 171 R CB 1.635 31.601 30.300 -0.557 0.000 1.182 171 R HN 0.061 nan 8.270 nan 0.000 0.442 172 I N 4.284 124.980 120.570 0.210 0.000 2.378 172 I HA 0.278 4.240 4.170 -0.346 0.000 0.291 172 I C -0.468 175.822 176.117 0.289 0.000 0.992 172 I CA -1.006 60.392 61.300 0.162 0.000 1.154 172 I CB 1.376 39.380 38.000 0.006 0.000 1.315 172 I HN 0.442 nan 8.210 nan 0.000 0.448 173 L N 8.066 129.448 121.223 0.265 0.000 2.275 173 L HA 0.393 4.525 4.340 -0.346 0.000 0.288 173 L C -1.146 175.824 176.870 0.166 0.000 1.046 173 L CA -0.249 54.700 54.840 0.181 0.000 0.805 173 L CB 0.956 43.153 42.059 0.230 0.000 1.193 173 L HN 0.458 nan 8.230 nan 0.000 0.426 174 Y N 5.220 125.517 120.300 -0.004 0.000 2.331 174 Y HA 0.668 5.015 4.550 -0.337 0.000 0.338 174 Y C -1.136 174.804 175.900 0.068 0.000 0.976 174 Y CA -0.754 57.358 58.100 0.021 0.000 1.137 174 Y CB 1.376 39.831 38.460 -0.009 0.000 1.172 174 Y HN 0.392 nan 8.280 nan 0.000 0.478 175 V N 6.419 126.108 119.914 -0.375 0.000 2.448 175 V HA 0.298 4.210 4.120 -0.346 0.000 0.295 175 V C -0.964 174.838 176.094 -0.487 0.000 1.025 175 V CA -0.821 61.319 62.300 -0.267 0.000 0.859 175 V CB 1.613 33.417 31.823 -0.032 0.000 0.988 175 V HN 0.733 nan 8.190 nan 0.000 0.431 176 D N 4.454 124.674 120.400 -0.299 0.000 2.462 176 D HA 0.396 4.828 4.640 -0.346 0.000 0.245 176 D C 0.197 176.560 176.300 0.105 0.000 1.122 176 D CA -0.284 53.616 54.000 -0.167 0.000 0.864 176 D CB 1.799 42.604 40.800 0.007 0.000 1.098 176 D HN 0.447 nan 8.370 nan 0.000 0.541 177 L N 2.147 123.447 121.223 0.129 0.000 2.728 177 L HA 0.179 4.311 4.340 -0.346 0.000 0.238 177 L C 1.150 178.189 176.870 0.283 0.000 1.143 177 L CA -0.335 54.668 54.840 0.272 0.000 0.937 177 L CB 0.161 42.380 42.059 0.268 0.000 1.225 177 L HN 0.349 nan 8.230 nan 0.000 0.507 178 D N 1.059 121.591 120.400 0.220 0.000 2.478 178 D HA -0.105 4.327 4.640 -0.346 0.000 0.234 178 D C 1.155 177.632 176.300 0.296 0.000 1.154 178 D CA 0.026 54.165 54.000 0.231 0.000 0.874 178 D CB 1.587 42.489 40.800 0.170 0.000 1.198 178 D HN -0.024 nan 8.370 nan 0.000 0.455 179 L N 4.154 125.477 121.223 0.167 0.000 2.081 179 L HA -0.182 3.951 4.340 -0.346 0.000 0.212 179 L C 0.406 177.315 176.870 0.065 0.000 1.080 179 L CA 1.888 56.655 54.840 -0.122 0.000 0.754 179 L CB -0.540 41.330 42.059 -0.316 0.000 0.893 179 L HN 0.448 nan 8.230 nan 0.000 0.433 180 H N -1.582 117.761 119.070 0.455 0.000 2.483 180 H HA 0.244 4.595 4.556 -0.342 0.000 0.338 180 H C -0.177 175.412 175.328 0.435 0.000 1.152 180 H CA -0.475 55.884 56.048 0.518 0.000 1.264 180 H CB 0.384 30.506 29.762 0.600 0.000 1.510 180 H HN 0.147 nan 8.280 nan 0.000 0.530 181 H N 1.604 120.777 119.070 0.173 0.000 3.004 181 H HA 0.013 4.358 4.556 -0.352 0.000 0.316 181 H C 0.400 175.712 175.328 -0.027 0.000 1.014 181 H CA -0.250 55.634 56.048 -0.274 0.000 1.454 181 H CB 0.486 29.872 29.762 -0.627 0.000 1.472 181 H HN 0.957 nan 8.280 nan 0.000 0.571 182 G N 4.958 113.588 108.800 -0.284 0.000 3.102 182 G HA2 -0.105 3.647 3.960 -0.346 0.000 0.264 182 G HA3 -0.105 3.647 3.960 -0.346 0.000 0.264 182 G C 0.893 175.492 174.900 -0.501 0.000 0.788 182 G CA -0.082 44.862 45.100 -0.260 0.000 2.029 182 G HN 0.818 nan 8.290 nan 0.000 0.608 183 D N 1.159 121.209 120.400 -0.583 0.000 2.149 183 D HA -0.093 4.339 4.640 -0.346 0.000 0.201 183 D C 2.179 178.403 176.300 -0.128 0.000 0.972 183 D CA 1.032 54.784 54.000 -0.412 0.000 0.835 183 D CB -0.680 40.029 40.800 -0.152 0.000 0.966 183 D HN 0.286 nan 8.370 nan 0.000 0.476 184 G N 0.865 109.631 108.800 -0.058 0.000 2.402 184 G HA2 -0.170 3.582 3.960 -0.346 0.000 0.216 184 G HA3 -0.170 3.582 3.960 -0.346 0.000 0.216 184 G C 1.846 176.709 174.900 -0.063 0.000 1.162 184 G CA 1.219 46.331 45.100 0.021 0.000 0.777 184 G HN 0.297 nan 8.290 nan 0.000 0.539 185 V N 0.657 120.499 119.914 -0.120 0.000 2.307 185 V HA -0.141 3.771 4.120 -0.346 0.000 0.245 185 V C 2.535 178.613 176.094 -0.026 0.000 1.045 185 V CA 2.142 64.330 62.300 -0.186 0.000 1.024 185 V CB -0.433 31.100 31.823 -0.484 0.000 0.651 185 V HN 0.558 nan 8.190 nan 0.000 0.449 186 E N 0.384 120.583 120.200 -0.002 0.000 2.038 186 E HA -0.302 3.841 4.350 -0.346 0.000 0.195 186 E C 1.855 178.484 176.600 0.048 0.000 1.000 186 E CA 1.939 58.381 56.400 0.070 0.000 0.803 186 E CB -0.110 29.637 29.700 0.078 0.000 0.750 186 E HN 0.607 nan 8.360 nan 0.000 0.448 187 D N 0.111 120.519 120.400 0.014 0.000 2.144 187 D HA -0.121 4.311 4.640 -0.346 0.000 0.199 187 D C 1.811 178.120 176.300 0.015 0.000 0.984 187 D CA 1.320 55.336 54.000 0.025 0.000 0.834 187 D CB -0.429 40.401 40.800 0.050 0.000 0.955 187 D HN 0.320 nan 8.370 nan 0.000 0.465 188 A N -0.107 122.654 122.820 -0.097 0.000 1.940 188 A HA -0.152 3.960 4.320 -0.346 0.000 0.219 188 A C 1.521 178.796 177.584 -0.516 0.000 1.176 188 A CA 1.109 52.940 52.037 -0.342 0.000 0.631 188 A CB -0.700 17.750 19.000 -0.917 0.000 0.814 188 A HN 0.274 nan 8.150 nan 0.000 0.446 189 F N -0.163 119.792 119.950 0.007 0.000 2.668 189 F HA 0.103 4.422 4.527 -0.347 0.000 0.301 189 F C 2.071 177.886 175.800 0.024 0.000 1.106 189 F CA 0.350 58.364 58.000 0.023 0.000 1.289 189 F CB 0.301 39.289 39.000 -0.019 0.000 1.006 189 F HN 0.225 nan 8.300 nan 0.000 0.535 190 S N -0.511 115.236 115.700 0.079 0.000 2.423 190 S HA -0.167 4.096 4.470 -0.346 0.000 0.231 190 S C 1.366 175.822 174.600 -0.240 0.000 1.014 190 S CA 0.975 59.108 58.200 -0.112 0.000 0.965 190 S CB -0.710 62.327 63.200 -0.272 0.000 0.785 190 S HN 0.337 nan 8.310 nan 0.000 0.495 191 F N 1.957 121.943 119.950 0.062 0.000 2.765 191 F HA 0.367 4.688 4.527 -0.342 0.000 0.302 191 F C 1.304 177.123 175.800 0.031 0.000 1.111 191 F CA -0.010 58.012 58.000 0.038 0.000 1.359 191 F CB 0.076 39.089 39.000 0.022 0.000 1.097 191 F HN 0.166 nan 8.300 nan 0.000 0.577 192 T N -1.283 113.376 114.554 0.176 0.000 2.908 192 T HA 0.332 4.475 4.350 -0.346 0.000 0.290 192 T C 0.894 175.549 174.700 -0.075 0.000 1.034 192 T CA -0.298 61.854 62.100 0.087 0.000 1.010 192 T CB 1.402 70.370 68.868 0.167 0.000 1.068 192 T HN 0.033 nan 8.240 nan 0.000 0.481 193 S N 2.488 118.032 115.700 -0.260 0.000 2.540 193 S HA 0.239 4.501 4.470 -0.346 0.000 0.218 193 S C 1.261 175.739 174.600 -0.203 0.000 0.977 193 S CA -0.445 57.314 58.200 -0.735 0.000 0.918 193 S CB 0.028 62.676 63.200 -0.919 0.000 0.806 193 S HN 0.576 nan 8.310 nan 0.000 0.496 194 K N 1.151 121.545 120.400 -0.010 0.000 2.361 194 K HA 0.317 4.429 4.320 -0.346 0.000 0.196 194 K C -0.085 176.630 176.600 0.192 0.000 1.039 194 K CA 0.288 56.634 56.287 0.098 0.000 1.001 194 K CB 0.409 32.940 32.500 0.052 0.000 0.795 194 K HN 0.316 nan 8.250 nan 0.000 0.495 195 V N 2.319 122.287 119.914 0.090 0.000 2.483 195 V HA 0.338 4.250 4.120 -0.346 0.000 0.297 195 V C -0.546 175.499 176.094 -0.083 0.000 1.027 195 V CA -0.709 61.549 62.300 -0.070 0.000 0.855 195 V CB 1.803 33.260 31.823 -0.610 0.000 0.995 195 V HN 0.112 nan 8.190 nan 0.000 0.424 196 M N 5.509 124.912 119.600 -0.328 0.000 2.180 196 M HA 0.559 4.831 4.480 -0.346 0.000 0.350 196 M C 0.064 176.271 176.300 -0.155 0.000 1.125 196 M CA -0.114 54.927 55.300 -0.432 0.000 1.031 196 M CB 1.444 33.344 32.600 -1.166 0.000 1.623 196 M HN 0.801 nan 8.290 nan 0.000 0.451 197 T N 2.395 116.954 114.554 0.008 0.000 2.829 197 T HA 0.678 4.820 4.350 -0.346 0.000 0.282 197 T C -0.618 174.162 174.700 0.133 0.000 0.990 197 T CA -0.787 61.413 62.100 0.167 0.000 1.028 197 T CB 1.279 70.296 68.868 0.248 0.000 0.951 197 T HN 0.478 nan 8.240 nan 0.000 0.460 198 V N 2.763 122.763 119.914 0.144 0.000 2.482 198 V HA 0.670 4.582 4.120 -0.346 0.000 0.295 198 V C -0.162 176.018 176.094 0.144 0.000 1.026 198 V CA -0.763 61.604 62.300 0.112 0.000 0.856 198 V CB 1.565 33.428 31.823 0.067 0.000 1.001 198 V HN 1.086 nan 8.190 nan 0.000 0.424 199 S N 5.408 121.248 115.700 0.234 0.000 2.561 199 S HA 0.805 5.068 4.470 -0.346 0.000 0.303 199 S C -1.155 173.640 174.600 0.324 0.000 1.110 199 S CA -0.458 57.955 58.200 0.354 0.000 1.034 199 S CB 1.077 64.599 63.200 0.537 0.000 1.010 199 S HN 0.461 nan 8.310 nan 0.000 0.482 200 L N 7.210 128.588 121.223 0.259 0.000 2.295 200 L HA 0.676 4.808 4.340 -0.346 0.000 0.285 200 L C 0.248 177.328 176.870 0.351 0.000 1.035 200 L CA -0.006 54.906 54.840 0.118 0.000 0.806 200 L CB 1.186 43.255 42.059 0.016 0.000 1.214 200 L HN 0.812 nan 8.230 nan 0.000 0.426 201 H N 1.127 120.424 119.070 0.377 0.000 2.987 201 H HA 0.282 4.648 4.556 -0.316 0.000 0.316 201 H C -1.277 174.306 175.328 0.426 0.000 1.380 201 H CA -1.126 55.164 56.048 0.404 0.000 1.160 201 H CB 1.226 31.221 29.762 0.389 0.000 1.865 201 H HN 0.415 nan 8.280 nan 0.000 0.521 202 K N 1.192 121.798 120.400 0.344 0.000 2.412 202 K HA 0.244 4.357 4.320 -0.346 0.000 0.281 202 K C -1.440 175.398 176.600 0.396 0.000 1.027 202 K CA -0.194 56.198 56.287 0.175 0.000 0.989 202 K CB 0.340 32.537 32.500 -0.505 0.000 0.935 202 K HN 0.441 nan 8.250 nan 0.000 0.475 203 F N 3.398 123.447 119.950 0.165 0.000 2.612 203 F HA 0.314 4.634 4.527 -0.344 0.000 0.332 203 F C -1.181 174.672 175.800 0.089 0.000 1.167 203 F CA -0.259 57.857 58.000 0.193 0.000 0.970 203 F CB 1.659 40.763 39.000 0.173 0.000 1.234 203 F HN 0.426 nan 8.300 nan 0.000 0.453 204 S N 6.800 122.322 115.700 -0.296 0.000 2.562 204 S HA 0.534 4.797 4.470 -0.346 0.000 0.274 204 S C -2.982 171.474 174.600 -0.240 0.000 1.160 204 S CA -1.204 56.868 58.200 -0.214 0.000 0.933 204 S CB 1.540 64.689 63.200 -0.085 0.000 1.100 204 S HN 0.373 nan 8.310 nan 0.000 0.468 205 P HA 0.293 nan 4.420 nan 0.000 0.262 205 P C 0.909 178.176 177.300 -0.055 0.000 1.182 205 P CA 1.412 64.409 63.100 -0.171 0.000 0.761 205 P CB 0.394 32.026 31.700 -0.113 0.000 0.795 206 G N 2.094 110.874 108.800 -0.033 0.000 2.213 206 G HA2 -0.258 3.495 3.960 -0.346 0.000 0.236 206 G HA3 -0.258 3.495 3.960 -0.346 0.000 0.236 206 G C -0.128 174.828 174.900 0.094 0.000 0.991 206 G CA -0.524 44.592 45.100 0.027 0.000 0.629 206 G HN 0.518 nan 8.290 nan 0.000 0.517 207 F N 1.927 121.848 119.950 -0.049 0.000 2.410 207 F HA 0.718 5.039 4.527 -0.343 0.000 0.349 207 F C 0.447 176.286 175.800 0.066 0.000 1.117 207 F CA -1.965 56.051 58.000 0.026 0.000 1.104 207 F CB 0.508 39.512 39.000 0.005 0.000 1.122 207 F HN 0.128 nan 8.300 nan 0.000 0.483 208 F N 8.900 128.443 119.950 -0.679 0.000 2.602 208 F HA 0.218 4.537 4.527 -0.348 0.000 0.367 208 F C -1.477 174.191 175.800 -0.220 0.000 1.126 208 F CA -1.298 56.436 58.000 -0.443 0.000 1.321 208 F CB 0.777 39.449 39.000 -0.546 0.000 1.094 208 F HN 0.391 nan 8.300 nan 0.000 0.594 209 P HA 0.216 nan 4.420 nan 0.000 0.268 209 P C 0.496 177.486 177.300 -0.518 0.000 1.329 209 P CA 0.910 63.203 63.100 -1.345 0.000 0.899 209 P CB 0.545 31.270 31.700 -1.626 0.000 1.378 210 G N -0.122 108.530 108.800 -0.247 0.000 2.157 210 G HA2 -0.189 3.563 3.960 -0.346 0.000 0.239 210 G HA3 -0.189 3.563 3.960 -0.346 0.000 0.239 210 G C 0.250 175.131 174.900 -0.032 0.000 0.982 210 G CA 0.366 45.370 45.100 -0.160 0.000 0.650 210 G HN 0.587 nan 8.290 nan 0.000 0.527 211 T N -3.028 111.547 114.554 0.035 0.000 2.883 211 T HA 0.769 4.911 4.350 -0.346 0.000 0.284 211 T C 1.153 175.752 174.700 -0.168 0.000 1.041 211 T CA 0.227 62.360 62.100 0.055 0.000 1.007 211 T CB 1.875 70.755 68.868 0.020 0.000 1.220 211 T HN 2.042 nan 8.240 nan 0.000 0.552 212 G N 0.618 109.109 108.800 -0.514 0.000 2.255 212 G HA2 -0.124 3.628 3.960 -0.346 0.000 0.239 212 G HA3 -0.124 3.628 3.960 -0.346 0.000 0.239 212 G C -0.353 174.277 174.900 -0.450 0.000 1.083 212 G CA -0.075 44.553 45.100 -0.786 0.000 0.826 212 G HN 0.994 nan 8.290 nan 0.000 0.493 213 D N -0.902 119.049 120.400 -0.749 0.000 2.360 213 D HA 0.341 4.773 4.640 -0.346 0.000 0.242 213 D C 1.618 177.631 176.300 -0.477 0.000 1.184 213 D CA 0.095 53.469 54.000 -1.043 0.000 0.930 213 D CB 1.554 41.855 40.800 -0.831 0.000 1.161 213 D HN 0.205 nan 8.370 nan 0.000 0.447 214 V N 1.890 121.545 119.914 -0.432 0.000 2.720 214 V HA -0.205 3.708 4.120 -0.346 0.000 0.256 214 V C 2.011 178.017 176.094 -0.146 0.000 1.082 214 V CA 2.570 64.711 62.300 -0.264 0.000 1.101 214 V CB -0.472 31.151 31.823 -0.333 0.000 0.693 214 V HN 0.655 nan 8.190 nan 0.000 0.479 215 S N -1.017 114.552 115.700 -0.220 0.000 2.515 215 S HA -0.032 4.231 4.470 -0.346 0.000 0.231 215 S C 0.548 175.157 174.600 0.016 0.000 0.987 215 S CA 0.297 58.479 58.200 -0.030 0.000 0.936 215 S CB -0.373 62.775 63.200 -0.086 0.000 0.766 215 S HN 0.631 nan 8.310 nan 0.000 0.528 216 D N 2.382 122.756 120.400 -0.044 0.000 2.365 216 D HA 0.295 4.727 4.640 -0.346 0.000 0.237 216 D C 0.801 177.109 176.300 0.013 0.000 1.190 216 D CA -0.040 53.942 54.000 -0.029 0.000 0.867 216 D CB 1.614 42.377 40.800 -0.061 0.000 1.050 216 D HN 0.298 nan 8.370 nan 0.000 0.491 217 V N -0.059 119.852 119.914 -0.005 0.000 3.346 217 V HA 0.562 4.474 4.120 -0.346 0.000 0.309 217 V C 0.765 176.826 176.094 -0.055 0.000 1.457 217 V CA 0.312 62.611 62.300 -0.001 0.000 1.069 217 V CB -0.046 31.778 31.823 0.002 0.000 0.944 217 V HN 0.656 nan 8.190 nan 0.000 0.449 218 G N 0.904 109.654 108.800 -0.084 0.000 2.655 218 G HA2 0.083 3.835 3.960 -0.346 0.000 0.680 218 G HA3 0.083 3.835 3.960 -0.346 0.000 0.680 218 G C -1.365 173.397 174.900 -0.230 0.000 1.302 218 G CA -0.328 44.687 45.100 -0.141 0.000 0.872 218 G HN 0.458 nan 8.290 nan 0.000 0.540 219 L N 0.938 121.948 121.223 -0.355 0.000 2.371 219 L HA 0.794 4.926 4.340 -0.346 0.000 0.262 219 L C 1.661 178.421 176.870 -0.182 0.000 1.006 219 L CA 0.971 55.598 54.840 -0.356 0.000 0.818 219 L CB 0.449 42.140 42.059 -0.614 0.000 1.354 219 L HN 2.596 nan 8.230 nan 0.000 0.415 220 G N 2.614 111.410 108.800 -0.008 0.000 2.660 220 G HA2 -0.423 3.329 3.960 -0.346 0.000 0.321 220 G HA3 -0.423 3.329 3.960 -0.346 0.000 0.321 220 G C 0.964 175.903 174.900 0.065 0.000 1.246 220 G CA 0.928 46.086 45.100 0.096 0.000 1.000 220 G HN 0.636 nan 8.290 nan 0.000 0.550 221 K N 1.268 121.731 120.400 0.105 0.000 2.280 221 K HA 0.155 4.268 4.320 -0.346 0.000 0.202 221 K C 2.442 179.063 176.600 0.035 0.000 1.047 221 K CA 1.351 57.678 56.287 0.067 0.000 0.942 221 K CB -0.408 32.126 32.500 0.057 0.000 0.739 221 K HN 0.612 nan 8.250 nan 0.000 0.457 222 G N 0.411 109.236 108.800 0.043 0.000 3.042 222 G HA2 -0.080 3.673 3.960 -0.346 0.000 0.212 222 G HA3 -0.080 3.673 3.960 -0.346 0.000 0.212 222 G C 0.023 175.011 174.900 0.148 0.000 1.166 222 G CA -0.489 44.645 45.100 0.057 0.000 0.767 222 G HN 0.129 nan 8.290 nan 0.000 0.546 223 R N -0.158 120.359 120.500 0.029 0.000 2.504 223 R HA 0.054 4.187 4.340 -0.346 0.000 0.291 223 R C 0.024 176.264 176.300 -0.100 0.000 0.974 223 R CA 0.386 56.362 56.100 -0.206 0.000 1.077 223 R CB -0.357 29.705 30.300 -0.398 0.000 0.926 223 R HN 0.496 nan 8.270 nan 0.000 0.407 224 Y N 0.728 121.063 120.300 0.058 0.000 4.936 224 Y HA -0.343 3.997 4.550 -0.350 0.000 0.260 224 Y C -0.114 175.659 175.900 -0.212 0.000 0.928 224 Y CA 0.696 58.757 58.100 -0.066 0.000 1.869 224 Y CB -1.951 36.446 38.460 -0.105 0.000 1.344 224 Y HN 0.674 nan 8.280 nan 0.000 0.521 225 Y N -0.106 120.234 120.300 0.065 0.000 2.524 225 Y HA 0.453 4.798 4.550 -0.342 0.000 0.266 225 Y C 0.555 176.433 175.900 -0.036 0.000 1.180 225 Y CA 0.118 58.212 58.100 -0.010 0.000 1.244 225 Y CB 0.968 39.431 38.460 0.004 0.000 1.125 225 Y HN -0.063 nan 8.280 nan 0.000 0.524 226 S N 0.383 116.138 115.700 0.091 0.000 2.519 226 S HA 0.635 4.898 4.470 -0.346 0.000 0.309 226 S C -0.722 173.922 174.600 0.074 0.000 1.100 226 S CA -0.684 57.566 58.200 0.083 0.000 1.059 226 S CB 1.901 65.152 63.200 0.084 0.000 1.008 226 S HN -0.135 nan 8.310 nan 0.000 0.478 227 V N 4.297 124.260 119.914 0.081 0.000 2.487 227 V HA 0.510 4.422 4.120 -0.346 0.000 0.298 227 V C -0.519 175.645 176.094 0.117 0.000 1.028 227 V CA -0.836 61.509 62.300 0.074 0.000 0.860 227 V CB 1.654 33.499 31.823 0.036 0.000 0.991 227 V HN 0.778 nan 8.190 nan 0.000 0.427 228 N N 2.915 121.670 118.700 0.091 0.000 2.354 228 N HA 0.541 5.074 4.740 -0.346 0.000 0.287 228 N C -1.100 174.375 175.510 -0.058 0.000 1.016 228 N CA -0.316 52.795 53.050 0.102 0.000 0.871 228 N CB 2.634 41.177 38.487 0.093 0.000 1.299 228 N HN 0.400 nan 8.380 nan 0.000 0.482 229 V N 3.712 123.528 119.914 -0.164 0.000 2.266 229 V HA 0.303 4.215 4.120 -0.346 0.000 0.271 229 V C -2.187 173.656 176.094 -0.418 0.000 1.032 229 V CA -1.583 60.570 62.300 -0.245 0.000 0.806 229 V CB 1.105 32.815 31.823 -0.189 0.000 1.052 229 V HN 0.476 nan 8.190 nan 0.000 0.449 230 P HA 0.430 nan 4.420 nan 0.000 0.282 230 P C -0.600 176.649 177.300 -0.085 0.000 1.262 230 P CA 0.140 63.102 63.100 -0.230 0.000 0.773 230 P CB 1.440 32.994 31.700 -0.243 0.000 0.879 231 I N 2.683 123.276 120.570 0.038 0.000 2.689 231 I HA 0.294 4.256 4.170 -0.346 0.000 0.299 231 I C 0.467 176.676 176.117 0.154 0.000 1.059 231 I CA -1.047 60.279 61.300 0.042 0.000 1.055 231 I CB 2.307 40.288 38.000 -0.032 0.000 1.243 231 I HN 0.175 nan 8.210 nan 0.000 0.425 232 Q N 2.261 122.100 119.800 0.066 0.000 2.169 232 Q HA 0.324 4.456 4.340 -0.346 0.000 0.234 232 Q C -1.061 175.010 176.000 0.117 0.000 0.980 232 Q CA -0.786 55.066 55.803 0.082 0.000 0.941 232 Q CB 0.849 29.603 28.738 0.027 0.000 1.199 232 Q HN 0.385 nan 8.270 nan 0.000 0.496 233 D N -0.160 120.296 120.400 0.093 0.000 2.472 233 D HA 0.254 4.687 4.640 -0.346 0.000 0.237 233 D C 0.899 177.239 176.300 0.066 0.000 1.141 233 D CA 1.688 55.759 54.000 0.117 0.000 0.875 233 D CB 0.409 41.234 40.800 0.042 0.000 1.192 233 D HN 0.732 nan 8.370 nan 0.000 0.450 234 G N 1.710 110.563 108.800 0.088 0.000 2.159 234 G HA2 -0.264 3.488 3.960 -0.346 0.000 0.227 234 G HA3 -0.264 3.488 3.960 -0.346 0.000 0.227 234 G C 0.504 175.383 174.900 -0.034 0.000 0.986 234 G CA -0.173 44.943 45.100 0.027 0.000 0.651 234 G HN 0.564 nan 8.290 nan 0.000 0.523 235 I N 0.991 121.486 120.570 -0.125 0.000 2.692 235 I HA 0.387 4.349 4.170 -0.346 0.000 0.284 235 I C 0.618 176.666 176.117 -0.116 0.000 1.159 235 I CA 0.097 61.286 61.300 -0.183 0.000 1.423 235 I CB 0.503 38.277 38.000 -0.377 0.000 1.380 235 I HN 0.325 nan 8.210 nan 0.000 0.580 236 Q N 4.553 124.314 119.800 -0.065 0.000 2.418 236 Q HA 0.202 4.334 4.340 -0.346 0.000 0.276 236 Q C 0.211 176.202 176.000 -0.015 0.000 1.081 236 Q CA -0.917 54.859 55.803 -0.045 0.000 0.864 236 Q CB 1.379 30.098 28.738 -0.032 0.000 1.384 236 Q HN 0.594 nan 8.270 nan 0.000 0.467 237 D N 1.128 121.512 120.400 -0.026 0.000 2.133 237 D HA -0.258 4.175 4.640 -0.346 0.000 0.192 237 D C 1.476 177.827 176.300 0.084 0.000 1.001 237 D CA 1.763 55.764 54.000 0.001 0.000 0.844 237 D CB 0.143 40.922 40.800 -0.035 0.000 0.944 237 D HN 0.642 nan 8.370 nan 0.000 0.447 238 E N 0.733 120.966 120.200 0.056 0.000 2.028 238 E HA -0.197 3.946 4.350 -0.346 0.000 0.191 238 E C 2.047 178.702 176.600 0.092 0.000 0.988 238 E CA 1.049 57.497 56.400 0.080 0.000 0.799 238 E CB 0.048 29.771 29.700 0.039 0.000 0.755 238 E HN 0.090 nan 8.360 nan 0.000 0.447 239 K N -0.597 119.831 120.400 0.047 0.000 2.057 239 K HA -0.212 3.900 4.320 -0.346 0.000 0.206 239 K C 2.193 178.799 176.600 0.010 0.000 1.050 239 K CA 1.356 57.647 56.287 0.007 0.000 0.935 239 K CB -0.330 32.154 32.500 -0.025 0.000 0.715 239 K HN 0.192 nan 8.250 nan 0.000 0.439 240 Y N 0.183 120.437 120.300 -0.076 0.000 2.145 240 Y HA -0.310 4.169 4.550 -0.118 0.000 0.286 240 Y C 2.067 177.948 175.900 -0.032 0.000 1.145 240 Y CA 2.051 60.099 58.100 -0.085 0.000 1.148 240 Y CB -0.473 37.936 38.460 -0.085 0.000 0.981 240 Y HN 0.211 nan 8.280 nan 0.000 0.507 241 Y N 0.608 120.994 120.300 0.144 0.000 2.242 241 Y HA -0.276 4.090 4.550 -0.306 0.000 0.291 241 Y C 2.439 178.293 175.900 -0.076 0.000 1.137 241 Y CA 1.949 60.075 58.100 0.043 0.000 1.181 241 Y CB -0.291 38.188 38.460 0.031 0.000 0.989 241 Y HN 0.223 nan 8.280 nan 0.000 0.527 242 Q N 0.262 119.946 119.800 -0.194 0.000 2.030 242 Q HA -0.222 3.911 4.340 -0.346 0.000 0.204 242 Q C 2.272 178.079 176.000 -0.322 0.000 0.986 242 Q CA 2.363 58.003 55.803 -0.272 0.000 0.843 242 Q CB -0.260 28.408 28.738 -0.116 0.000 0.904 242 Q HN 0.573 nan 8.270 nan 0.000 0.420 243 I N -0.018 120.390 120.570 -0.270 0.000 2.127 243 I HA -0.374 3.588 4.170 -0.346 0.000 0.241 243 I C 2.722 178.640 176.117 -0.332 0.000 1.075 243 I CA 0.931 62.059 61.300 -0.287 0.000 1.334 243 I CB -0.409 37.399 38.000 -0.321 0.000 1.040 243 I HN 0.397 nan 8.210 nan 0.000 0.405 244 C N 0.725 119.790 119.300 -0.393 0.000 2.432 244 C HA -0.174 4.078 4.460 -0.346 0.000 0.277 244 C C 2.872 177.632 174.990 -0.384 0.000 1.249 244 C CA 1.321 60.141 59.018 -0.330 0.000 1.725 244 C CB -0.961 26.652 27.740 -0.212 0.000 2.028 244 C HN 0.516 nan 8.230 nan 0.000 0.477 245 E N -0.198 119.599 120.200 -0.671 0.000 2.106 245 E HA -0.180 3.962 4.350 -0.346 0.000 0.192 245 E C 2.297 178.603 176.600 -0.489 0.000 0.984 245 E CA 1.309 57.187 56.400 -0.870 0.000 0.806 245 E CB -0.240 28.720 29.700 -1.234 0.000 0.750 245 E HN 0.674 nan 8.360 nan 0.000 0.458 246 S N -0.377 115.111 115.700 -0.354 0.000 2.356 246 S HA -0.117 4.146 4.470 -0.346 0.000 0.223 246 S C 2.056 176.587 174.600 -0.116 0.000 1.032 246 S CA 1.326 59.408 58.200 -0.197 0.000 1.005 246 S CB -0.157 62.938 63.200 -0.175 0.000 0.867 246 S HN 0.178 nan 8.310 nan 0.000 0.449 247 V N 2.134 121.975 119.914 -0.121 0.000 2.307 247 V HA -0.076 3.836 4.120 -0.346 0.000 0.245 247 V C 2.477 178.590 176.094 0.031 0.000 1.045 247 V CA 1.727 63.996 62.300 -0.052 0.000 1.024 247 V CB -0.689 31.093 31.823 -0.067 0.000 0.651 247 V HN 0.479 nan 8.190 nan 0.000 0.449 248 L N -0.069 121.189 121.223 0.058 0.000 2.131 248 L HA -0.226 3.907 4.340 -0.346 0.000 0.210 248 L C 2.567 179.700 176.870 0.438 0.000 1.092 248 L CA 1.905 56.921 54.840 0.292 0.000 0.759 248 L CB -0.627 41.651 42.059 0.364 0.000 0.903 248 L HN 0.370 nan 8.230 nan 0.000 0.435 249 K N 0.181 120.754 120.400 0.288 0.000 2.032 249 K HA -0.202 3.911 4.320 -0.346 0.000 0.209 249 K C 2.038 178.783 176.600 0.242 0.000 1.048 249 K CA 1.413 57.904 56.287 0.340 0.000 0.927 249 K CB 0.105 32.716 32.500 0.185 0.000 0.712 249 K HN 0.201 nan 8.250 nan 0.000 0.441 250 E N 0.310 120.588 120.200 0.129 0.000 2.072 250 E HA -0.132 4.011 4.350 -0.346 0.000 0.191 250 E C 2.182 178.821 176.600 0.064 0.000 0.985 250 E CA 1.019 57.459 56.400 0.066 0.000 0.801 250 E CB -0.223 29.483 29.700 0.009 0.000 0.750 250 E HN 0.164 nan 8.360 nan 0.000 0.452 251 V N 1.012 120.982 119.914 0.093 0.000 2.343 251 V HA -0.268 3.644 4.120 -0.346 0.000 0.247 251 V C 2.245 178.387 176.094 0.080 0.000 1.051 251 V CA 1.851 64.195 62.300 0.075 0.000 1.036 251 V CB -0.635 31.246 31.823 0.096 0.000 0.654 251 V HN 0.241 nan 8.190 nan 0.000 0.451 252 Y N 1.072 121.351 120.300 -0.034 0.000 2.181 252 Y HA -0.252 4.088 4.550 -0.350 0.000 0.288 252 Y C 2.680 178.489 175.900 -0.152 0.000 1.146 252 Y CA 1.937 59.889 58.100 -0.245 0.000 1.164 252 Y CB -0.207 37.989 38.460 -0.440 0.000 0.982 252 Y HN 0.343 nan 8.280 nan 0.000 0.515 253 Q N -0.168 119.618 119.800 -0.023 0.000 2.050 253 Q HA -0.162 3.970 4.340 -0.346 0.000 0.202 253 Q C 2.532 178.458 176.000 -0.123 0.000 0.980 253 Q CA 1.424 57.178 55.803 -0.082 0.000 0.840 253 Q CB -0.484 28.265 28.738 0.019 0.000 0.898 253 Q HN 0.577 nan 8.270 nan 0.000 0.424 254 A N 0.468 123.251 122.820 -0.062 0.000 1.898 254 A HA -0.134 3.978 4.320 -0.346 0.000 0.216 254 A C 1.755 179.341 177.584 0.005 0.000 1.181 254 A CA 1.127 53.140 52.037 -0.041 0.000 0.620 254 A CB -0.415 18.559 19.000 -0.042 0.000 0.819 254 A HN 0.397 nan 8.150 nan 0.000 0.442 255 F N -0.594 119.254 119.950 -0.170 0.000 2.505 255 F HA 0.212 4.534 4.527 -0.342 0.000 0.289 255 F C 0.590 176.279 175.800 -0.185 0.000 1.101 255 F CA 0.496 58.426 58.000 -0.117 0.000 1.446 255 F CB 0.094 39.049 39.000 -0.074 0.000 1.123 255 F HN 0.335 nan 8.300 nan 0.000 0.564 256 N N 1.034 119.491 118.700 -0.405 0.000 2.708 256 N HA -0.136 4.396 4.740 -0.346 0.000 0.255 256 N C -2.766 172.416 175.510 -0.547 0.000 1.046 256 N CA 0.471 53.176 53.050 -0.575 0.000 0.715 256 N CB -1.004 37.231 38.487 -0.420 0.000 0.895 256 N HN 0.138 nan 8.380 nan 0.000 0.545 257 P HA 0.028 nan 4.420 nan 0.000 0.269 257 P C 0.309 177.502 177.300 -0.178 0.000 1.209 257 P CA 0.030 62.994 63.100 -0.225 0.000 0.776 257 P CB 0.755 32.473 31.700 0.029 0.000 0.876 258 K N 0.490 120.821 120.400 -0.116 0.000 2.352 258 K HA 0.327 4.439 4.320 -0.346 0.000 0.194 258 K C 0.796 177.267 176.600 -0.215 0.000 1.038 258 K CA 0.332 56.591 56.287 -0.047 0.000 1.023 258 K CB 0.581 33.143 32.500 0.103 0.000 0.840 258 K HN 0.589 nan 8.250 nan 0.000 0.519 259 A N 0.475 123.152 122.820 -0.239 0.000 2.587 259 A HA 0.648 4.761 4.320 -0.346 0.000 0.293 259 A C -1.228 176.303 177.584 -0.089 0.000 1.087 259 A CA -0.608 51.197 52.037 -0.387 0.000 0.692 259 A CB 1.794 20.350 19.000 -0.740 0.000 1.291 259 A HN -0.131 nan 8.150 nan 0.000 0.407 260 V N 0.594 120.480 119.914 -0.046 0.000 2.656 260 V HA 0.599 4.511 4.120 -0.346 0.000 0.307 260 V C -0.679 175.438 176.094 0.039 0.000 1.051 260 V CA -0.606 61.739 62.300 0.075 0.000 0.893 260 V CB 1.711 33.644 31.823 0.183 0.000 0.999 260 V HN 0.717 nan 8.190 nan 0.000 0.426 261 V N 5.422 125.388 119.914 0.087 0.000 2.448 261 V HA 0.543 4.455 4.120 -0.346 0.000 0.295 261 V C -0.725 175.391 176.094 0.038 0.000 1.025 261 V CA -0.536 61.823 62.300 0.099 0.000 0.859 261 V CB 1.678 33.630 31.823 0.215 0.000 0.988 261 V HN 0.649 nan 8.190 nan 0.000 0.431 262 L N 4.835 126.040 121.223 -0.030 0.000 2.372 262 L HA 0.533 4.665 4.340 -0.346 0.000 0.273 262 L C -0.433 176.374 176.870 -0.105 0.000 0.989 262 L CA 0.075 54.858 54.840 -0.096 0.000 0.841 262 L CB 1.626 43.656 42.059 -0.048 0.000 1.225 262 L HN 0.653 nan 8.230 nan 0.000 0.414 263 Q N 5.269 124.970 119.800 -0.166 0.000 2.303 263 Q HA 0.395 4.528 4.340 -0.346 0.000 0.257 263 Q C -1.065 174.911 176.000 -0.040 0.000 0.941 263 Q CA -0.231 55.503 55.803 -0.115 0.000 0.931 263 Q CB 1.395 30.060 28.738 -0.122 0.000 1.215 263 Q HN 0.844 nan 8.270 nan 0.000 0.437 264 L N 3.482 124.718 121.223 0.022 0.000 3.096 264 L HA 0.348 4.480 4.340 -0.346 0.000 0.272 264 L C 0.808 177.861 176.870 0.305 0.000 1.311 264 L CA -0.675 54.266 54.840 0.168 0.000 0.943 264 L CB 0.955 43.167 42.059 0.255 0.000 1.348 264 L HN 0.644 nan 8.230 nan 0.000 0.562 265 G N 0.190 109.098 108.800 0.181 0.000 2.225 265 G HA2 0.174 3.927 3.960 -0.346 0.000 0.245 265 G HA3 0.174 3.927 3.960 -0.346 0.000 0.245 265 G C 0.879 175.909 174.900 0.216 0.000 1.249 265 G CA 0.360 45.597 45.100 0.228 0.000 0.919 265 G HN 0.511 nan 8.290 nan 0.000 0.486 266 A N 2.158 125.050 122.820 0.120 0.000 2.302 266 A HA 0.171 4.284 4.320 -0.346 0.000 0.219 266 A C 1.637 179.157 177.584 -0.108 0.000 1.243 266 A CA 0.816 52.790 52.037 -0.105 0.000 0.856 266 A CB 0.011 18.704 19.000 -0.512 0.000 0.893 266 A HN 0.651 nan 8.150 nan 0.000 0.491 267 D N -0.383 120.010 120.400 -0.012 0.000 2.378 267 D HA -0.114 4.318 4.640 -0.346 0.000 0.227 267 D C 1.323 177.659 176.300 0.061 0.000 1.012 267 D CA 1.290 55.342 54.000 0.087 0.000 0.905 267 D CB -1.026 39.975 40.800 0.335 0.000 0.895 267 D HN 0.395 nan 8.370 nan 0.000 0.532 268 T N -2.346 112.232 114.554 0.041 0.000 3.081 268 T HA 0.105 4.247 4.350 -0.346 0.000 0.255 268 T C 0.982 175.728 174.700 0.076 0.000 1.113 268 T CA -0.310 61.842 62.100 0.087 0.000 1.082 268 T CB -0.008 68.962 68.868 0.169 0.000 0.939 268 T HN 0.005 nan 8.240 nan 0.000 0.506 269 I N 2.595 123.165 120.570 0.001 0.000 2.395 269 I HA 0.464 4.426 4.170 -0.346 0.000 0.289 269 I C 1.092 177.195 176.117 -0.023 0.000 1.023 269 I CA -1.422 59.853 61.300 -0.042 0.000 1.350 269 I CB 0.146 38.082 38.000 -0.106 0.000 1.409 269 I HN 0.265 nan 8.210 nan 0.000 0.507 270 A N 4.593 127.397 122.820 -0.025 0.000 2.603 270 A HA 0.330 4.442 4.320 -0.346 0.000 0.235 270 A C 1.343 178.907 177.584 -0.033 0.000 1.035 270 A CA 0.921 52.946 52.037 -0.020 0.000 0.755 270 A CB -0.430 18.550 19.000 -0.034 0.000 0.954 270 A HN 1.425 nan 8.150 nan 0.000 0.511 271 G N 1.109 109.899 108.800 -0.018 0.000 2.213 271 G HA2 -0.212 3.541 3.960 -0.346 0.000 0.236 271 G HA3 -0.212 3.541 3.960 -0.346 0.000 0.236 271 G C 0.170 175.063 174.900 -0.012 0.000 0.991 271 G CA 0.359 45.442 45.100 -0.028 0.000 0.629 271 G HN 1.062 nan 8.290 nan 0.000 0.517 272 D N 1.752 122.158 120.400 0.010 0.000 2.425 272 D HA 0.227 4.660 4.640 -0.346 0.000 0.247 272 D C -0.118 176.233 176.300 0.084 0.000 1.147 272 D CA -0.700 53.336 54.000 0.059 0.000 0.879 272 D CB 1.531 42.388 40.800 0.095 0.000 1.179 272 D HN 0.168 nan 8.370 nan 0.000 0.456 273 P HA -0.156 nan 4.420 nan 0.000 0.219 273 P C 1.640 179.001 177.300 0.101 0.000 1.146 273 P CA 0.981 64.133 63.100 0.087 0.000 0.808 273 P CB 0.183 31.935 31.700 0.088 0.000 0.779 274 M N -1.252 118.437 119.600 0.148 0.000 2.296 274 M HA -0.058 4.214 4.480 -0.346 0.000 0.265 274 M C 1.008 177.381 176.300 0.123 0.000 1.064 274 M CA 0.754 56.150 55.300 0.161 0.000 1.109 274 M CB -0.925 31.819 32.600 0.241 0.000 1.396 274 M HN -0.059 nan 8.290 nan 0.000 0.430 275 C N 1.294 120.650 119.300 0.094 0.000 3.690 275 C HA -0.192 4.060 4.460 -0.346 0.000 0.295 275 C C 1.191 176.215 174.990 0.057 0.000 1.283 275 C CA 0.501 59.558 59.018 0.066 0.000 2.212 275 C CB -1.834 25.938 27.740 0.055 0.000 1.407 275 C HN 0.709 nan 8.230 nan 0.000 0.595 276 S N -0.172 115.560 115.700 0.053 0.000 3.414 276 S HA 0.446 4.708 4.470 -0.346 0.000 0.193 276 S C 0.492 175.215 174.600 0.204 0.000 0.825 276 S CA 0.068 58.285 58.200 0.027 0.000 0.837 276 S CB -0.072 63.026 63.200 -0.170 0.000 0.940 276 S HN 0.624 nan 8.310 nan 0.000 0.639 277 F N 2.151 122.086 119.950 -0.024 0.000 2.426 277 F HA 0.322 4.657 4.527 -0.320 0.000 0.309 277 F C 1.073 176.860 175.800 -0.022 0.000 1.246 277 F CA -0.333 57.660 58.000 -0.013 0.000 1.229 277 F CB 0.343 39.344 39.000 0.002 0.000 1.255 277 F HN 0.216 nan 8.300 nan 0.000 0.558 278 N N 1.121 119.909 118.700 0.147 0.000 2.598 278 N HA 0.129 4.662 4.740 -0.346 0.000 0.295 278 N C -0.962 174.542 175.510 -0.010 0.000 1.729 278 N CA -0.102 52.975 53.050 0.044 0.000 0.877 278 N CB 0.156 38.655 38.487 0.020 0.000 1.405 278 N HN 0.316 nan 8.380 nan 0.000 0.491 279 M N 0.255 119.844 119.600 -0.018 0.000 2.283 279 M HA 0.346 4.619 4.480 -0.346 0.000 0.314 279 M C 0.950 177.190 176.300 -0.100 0.000 1.153 279 M CA -0.155 55.087 55.300 -0.096 0.000 1.084 279 M CB 0.808 33.307 32.600 -0.169 0.000 1.468 279 M HN 0.296 nan 8.290 nan 0.000 0.474 280 T N -2.433 112.042 114.554 -0.132 0.000 2.930 280 T HA 0.527 4.669 4.350 -0.346 0.000 0.290 280 T C -2.380 172.205 174.700 -0.192 0.000 1.052 280 T CA -1.769 60.235 62.100 -0.160 0.000 1.017 280 T CB 1.822 70.588 68.868 -0.171 0.000 1.137 280 T HN 0.284 nan 8.240 nan 0.000 0.511 281 P HA -0.042 nan 4.420 nan 0.000 0.219 281 P C 1.604 178.721 177.300 -0.305 0.000 1.146 281 P CA 0.436 63.380 63.100 -0.260 0.000 0.808 281 P CB -0.092 31.382 31.700 -0.376 0.000 0.779 282 V N -0.325 119.334 119.914 -0.425 0.000 2.427 282 V HA -0.144 3.768 4.120 -0.346 0.000 0.248 282 V C 2.548 178.592 176.094 -0.084 0.000 1.051 282 V CA 2.435 64.581 62.300 -0.256 0.000 1.048 282 V CB -1.786 29.892 31.823 -0.243 0.000 0.666 282 V HN 0.177 nan 8.190 nan 0.000 0.456 283 G N 0.179 108.916 108.800 -0.104 0.000 2.402 283 G HA2 -0.164 3.589 3.960 -0.346 0.000 0.216 283 G HA3 -0.164 3.589 3.960 -0.346 0.000 0.216 283 G C 1.460 176.353 174.900 -0.012 0.000 1.162 283 G CA 0.676 45.738 45.100 -0.062 0.000 0.777 283 G HN 0.369 nan 8.290 nan 0.000 0.539 284 I N 2.019 122.567 120.570 -0.037 0.000 2.286 284 I HA -0.072 3.890 4.170 -0.346 0.000 0.248 284 I C 3.006 179.189 176.117 0.111 0.000 1.115 284 I CA 1.240 62.562 61.300 0.037 0.000 1.392 284 I CB -1.551 36.468 38.000 0.032 0.000 1.065 284 I HN 0.227 nan 8.210 nan 0.000 0.418 285 G N 0.791 109.674 108.800 0.139 0.000 2.432 285 G HA2 -0.241 3.511 3.960 -0.346 0.000 0.219 285 G HA3 -0.241 3.511 3.960 -0.346 0.000 0.219 285 G C 1.842 176.777 174.900 0.058 0.000 1.135 285 G CA 0.408 45.612 45.100 0.173 0.000 0.767 285 G HN 0.352 nan 8.290 nan 0.000 0.550 286 K N -0.455 119.930 120.400 -0.024 0.000 2.097 286 K HA -0.031 4.081 4.320 -0.346 0.000 0.205 286 K C 2.624 179.221 176.600 -0.005 0.000 1.050 286 K CA 0.990 57.156 56.287 -0.202 0.000 0.938 286 K CB -0.265 31.863 32.500 -0.620 0.000 0.718 286 K HN 0.336 nan 8.250 nan 0.000 0.442 287 C N 0.761 120.170 119.300 0.182 0.000 2.432 287 C HA -0.111 4.142 4.460 -0.346 0.000 0.277 287 C C 2.510 177.580 174.990 0.132 0.000 1.249 287 C CA 0.260 59.438 59.018 0.267 0.000 1.725 287 C CB -0.779 27.130 27.740 0.281 0.000 2.028 287 C HN 0.466 nan 8.230 nan 0.000 0.477 288 L N 1.602 122.877 121.223 0.086 0.000 2.012 288 L HA -0.134 3.999 4.340 -0.346 0.000 0.210 288 L C 2.422 179.267 176.870 -0.041 0.000 1.073 288 L CA 1.923 56.778 54.840 0.025 0.000 0.748 288 L CB -0.832 41.262 42.059 0.058 0.000 0.891 288 L HN 0.258 nan 8.230 nan 0.000 0.431 289 K N -1.641 118.744 120.400 -0.025 0.000 2.063 289 K HA -0.257 3.855 4.320 -0.346 0.000 0.208 289 K C 2.183 178.713 176.600 -0.117 0.000 1.048 289 K CA 2.022 58.269 56.287 -0.067 0.000 0.928 289 K CB -0.501 31.968 32.500 -0.051 0.000 0.713 289 K HN 0.386 nan 8.250 nan 0.000 0.442 290 Y N 1.421 121.608 120.300 -0.188 0.000 2.181 290 Y HA -0.187 4.177 4.550 -0.310 0.000 0.288 290 Y C 1.869 177.313 175.900 -0.761 0.000 1.146 290 Y CA 1.374 59.291 58.100 -0.304 0.000 1.164 290 Y CB -0.041 38.353 38.460 -0.110 0.000 0.982 290 Y HN -0.027 nan 8.280 nan 0.000 0.515 291 I N -0.614 119.565 120.570 -0.652 0.000 2.252 291 I HA -0.312 3.651 4.170 -0.346 0.000 0.245 291 I C 2.111 177.833 176.117 -0.660 0.000 1.102 291 I CA 1.121 61.788 61.300 -1.055 0.000 1.385 291 I CB -0.365 37.353 38.000 -0.469 0.000 1.064 291 I HN 0.214 nan 8.210 nan 0.000 0.414 292 L N 0.528 121.533 121.223 -0.363 0.000 2.141 292 L HA -0.216 3.916 4.340 -0.346 0.000 0.209 292 L C 2.553 179.303 176.870 -0.201 0.000 1.094 292 L CA 1.060 55.778 54.840 -0.204 0.000 0.763 292 L CB -0.610 41.368 42.059 -0.135 0.000 0.908 292 L HN 0.379 nan 8.230 nan 0.000 0.437 293 Q N -1.133 118.478 119.800 -0.315 0.000 2.436 293 Q HA -0.173 3.960 4.340 -0.346 0.000 0.209 293 Q C 1.598 177.508 176.000 -0.149 0.000 0.965 293 Q CA 0.968 56.627 55.803 -0.240 0.000 0.910 293 Q CB -0.638 27.939 28.738 -0.269 0.000 0.980 293 Q HN 0.365 nan 8.270 nan 0.000 0.491 294 W N 1.338 122.477 121.300 -0.267 0.000 2.421 294 W HA -0.009 4.436 4.660 -0.358 0.000 0.270 294 W C 0.248 176.710 176.519 -0.095 0.000 1.233 294 W CA 1.143 58.344 57.345 -0.241 0.000 1.226 294 W CB -0.707 28.617 29.460 -0.226 0.000 1.121 294 W HN 0.432 nan 8.180 nan 0.000 0.579 295 Q N -0.917 118.950 119.800 0.111 0.000 2.475 295 Q HA -0.215 3.918 4.340 -0.346 0.000 0.280 295 Q C -0.289 175.762 176.000 0.085 0.000 1.234 295 Q CA 0.325 56.167 55.803 0.066 0.000 0.873 295 Q CB -2.128 26.638 28.738 0.046 0.000 1.256 295 Q HN 0.223 nan 8.270 nan 0.000 0.475 296 L N -0.323 120.968 121.223 0.112 0.000 2.375 296 L HA 0.684 4.816 4.340 -0.346 0.000 0.268 296 L C 0.805 177.656 176.870 -0.032 0.000 1.058 296 L CA -0.617 54.251 54.840 0.047 0.000 0.803 296 L CB 0.914 43.025 42.059 0.087 0.000 1.212 296 L HN 0.203 nan 8.230 nan 0.000 0.451 297 A N 1.294 124.023 122.820 -0.151 0.000 2.561 297 A HA 0.282 4.394 4.320 -0.346 0.000 0.251 297 A C 0.007 177.490 177.584 -0.168 0.000 1.062 297 A CA 0.468 52.386 52.037 -0.199 0.000 0.761 297 A CB -0.565 18.160 19.000 -0.457 0.000 0.986 297 A HN 0.652 nan 8.150 nan 0.000 0.510 298 T N 3.881 118.383 114.554 -0.086 0.000 2.881 298 T HA 0.441 4.583 4.350 -0.346 0.000 0.291 298 T C -0.838 173.820 174.700 -0.071 0.000 0.990 298 T CA -0.345 61.719 62.100 -0.060 0.000 0.976 298 T CB 1.009 69.855 68.868 -0.037 0.000 0.970 298 T HN 0.584 nan 8.240 nan 0.000 0.438 299 L N 5.696 126.880 121.223 -0.064 0.000 2.265 299 L HA 0.574 4.706 4.340 -0.346 0.000 0.289 299 L C -0.979 175.823 176.870 -0.114 0.000 1.033 299 L CA -0.854 53.940 54.840 -0.077 0.000 0.814 299 L CB 0.200 42.239 42.059 -0.034 0.000 1.203 299 L HN 0.527 nan 8.230 nan 0.000 0.423 300 I N 6.831 127.274 120.570 -0.213 0.000 2.321 300 I HA 0.365 4.327 4.170 -0.346 0.000 0.291 300 I C -0.187 175.673 176.117 -0.428 0.000 0.998 300 I CA -0.361 60.736 61.300 -0.337 0.000 1.227 300 I CB 1.276 38.966 38.000 -0.517 0.000 1.368 300 I HN 0.553 nan 8.210 nan 0.000 0.466 301 L N 4.688 125.723 121.223 -0.314 0.000 2.341 301 L HA 0.702 4.834 4.340 -0.346 0.000 0.267 301 L C 0.933 177.645 176.870 -0.263 0.000 1.009 301 L CA -0.595 54.081 54.840 -0.273 0.000 0.819 301 L CB 2.039 44.011 42.059 -0.145 0.000 1.323 301 L HN 0.639 nan 8.230 nan 0.000 0.425 302 G N -0.410 108.179 108.800 -0.351 0.000 3.086 302 G HA2 0.705 4.457 3.960 -0.346 0.000 0.159 302 G HA3 0.705 4.457 3.960 -0.346 0.000 0.159 302 G C 0.104 174.813 174.900 -0.319 0.000 1.654 302 G CA 0.265 44.994 45.100 -0.619 0.000 1.078 302 G HN 0.963 nan 8.290 nan 0.000 0.558 303 G N -2.001 106.661 108.800 -0.229 0.000 2.480 303 G HA2 0.511 4.263 3.960 -0.346 0.000 0.109 303 G HA3 0.511 4.263 3.960 -0.346 0.000 0.109 303 G C 0.436 175.176 174.900 -0.268 0.000 1.172 303 G CA 0.311 45.107 45.100 -0.506 0.000 1.091 303 G HN 1.387 nan 8.290 nan 0.000 0.464 304 G N -0.783 107.952 108.800 -0.108 0.000 2.732 304 G HA2 0.632 4.385 3.960 -0.346 0.000 0.244 304 G HA3 0.632 4.385 3.960 -0.346 0.000 0.244 304 G C 0.651 175.342 174.900 -0.349 0.000 1.226 304 G CA 0.911 45.952 45.100 -0.097 0.000 0.860 304 G HN 2.209 nan 8.290 nan 0.000 0.583 305 G N -1.490 106.719 108.800 -0.985 0.000 2.362 305 G HA2 0.230 3.982 3.960 -0.346 0.000 0.189 305 G HA3 0.230 3.982 3.960 -0.346 0.000 0.189 305 G C -0.366 173.966 174.900 -0.947 0.000 1.374 305 G CA -0.606 44.039 45.100 -0.758 0.000 1.140 305 G HN 0.557 nan 8.290 nan 0.000 0.611 306 F N 0.901 120.845 119.950 -0.009 0.000 2.682 306 F HA 0.366 4.684 4.527 -0.349 0.000 0.308 306 F C 1.124 176.891 175.800 -0.055 0.000 1.093 306 F CA -0.667 57.330 58.000 -0.005 0.000 1.244 306 F CB 0.935 39.971 39.000 0.060 0.000 1.052 306 F HN 0.410 nan 8.300 nan 0.000 0.573 307 N N 2.124 120.805 118.700 -0.031 0.000 2.527 307 N HA 0.196 4.729 4.740 -0.346 0.000 0.236 307 N C 0.872 176.269 175.510 -0.190 0.000 0.999 307 N CA 0.062 53.057 53.050 -0.091 0.000 0.935 307 N CB 0.835 39.267 38.487 -0.091 0.000 1.132 307 N HN 0.252 nan 8.380 nan 0.000 0.511 308 L N 2.338 123.448 121.223 -0.188 0.000 2.046 308 L HA -0.129 4.003 4.340 -0.346 0.000 0.208 308 L C 2.259 178.954 176.870 -0.292 0.000 1.077 308 L CA 1.393 56.088 54.840 -0.241 0.000 0.747 308 L CB -0.523 41.413 42.059 -0.205 0.000 0.896 308 L HN 0.510 nan 8.230 nan 0.000 0.432 309 A N 0.317 122.937 122.820 -0.333 0.000 1.898 309 A HA -0.181 3.931 4.320 -0.346 0.000 0.216 309 A C 2.039 179.490 177.584 -0.221 0.000 1.181 309 A CA 1.752 53.519 52.037 -0.450 0.000 0.620 309 A CB -0.523 18.019 19.000 -0.762 0.000 0.819 309 A HN 0.384 nan 8.150 nan 0.000 0.442 310 N N -0.229 118.336 118.700 -0.225 0.000 2.166 310 N HA -0.088 4.445 4.740 -0.346 0.000 0.186 310 N C 1.690 177.018 175.510 -0.303 0.000 1.019 310 N CA 1.811 54.744 53.050 -0.195 0.000 0.856 310 N CB -0.701 37.678 38.487 -0.181 0.000 0.993 310 N HN 0.474 nan 8.380 nan 0.000 0.426 311 T N 0.471 114.770 114.554 -0.426 0.000 2.708 311 T HA -0.067 4.075 4.350 -0.346 0.000 0.266 311 T C 1.910 176.151 174.700 -0.766 0.000 1.037 311 T CA 1.381 63.018 62.100 -0.772 0.000 1.146 311 T CB -0.379 67.969 68.868 -0.867 0.000 0.865 311 T HN 0.331 nan 8.240 nan 0.000 0.435 312 A N 1.723 124.304 122.820 -0.399 0.000 1.902 312 A HA -0.134 3.979 4.320 -0.346 0.000 0.217 312 A C 2.366 179.888 177.584 -0.102 0.000 1.181 312 A CA 1.512 53.447 52.037 -0.171 0.000 0.623 312 A CB -0.505 18.519 19.000 0.040 0.000 0.818 312 A HN 0.417 nan 8.150 nan 0.000 0.443 313 R N -1.241 119.234 120.500 -0.042 0.000 2.083 313 R HA -0.177 3.955 4.340 -0.346 0.000 0.237 313 R C 2.411 178.653 176.300 -0.097 0.000 1.137 313 R CA 1.526 57.611 56.100 -0.025 0.000 0.951 313 R CB -1.024 29.274 30.300 -0.002 0.000 0.851 313 R HN 0.660 nan 8.270 nan 0.000 0.434 314 C N -0.098 119.079 119.300 -0.205 0.000 2.413 314 C HA -0.136 4.116 4.460 -0.346 0.000 0.277 314 C C 2.222 177.176 174.990 -0.060 0.000 1.228 314 C CA 0.575 59.488 59.018 -0.174 0.000 1.731 314 C CB -0.985 26.562 27.740 -0.322 0.000 2.042 314 C HN 0.626 nan 8.230 nan 0.000 0.468 315 W N 0.530 121.584 121.300 -0.410 0.000 2.584 315 W HA 0.117 4.565 4.660 -0.353 0.000 0.264 315 W C 2.577 178.794 176.519 -0.503 0.000 1.264 315 W CA 1.100 57.929 57.345 -0.860 0.000 1.306 315 W CB -1.699 26.823 29.460 -1.562 0.000 1.110 315 W HN 0.329 nan 8.180 nan 0.000 0.606 316 T N -0.167 114.333 114.554 -0.089 0.000 2.770 316 T HA -0.246 3.897 4.350 -0.346 0.000 0.263 316 T C 1.532 176.185 174.700 -0.080 0.000 1.039 316 T CA 1.589 63.648 62.100 -0.069 0.000 1.142 316 T CB -0.772 68.036 68.868 -0.101 0.000 0.868 316 T HN 0.129 nan 8.240 nan 0.000 0.435 317 Y N 1.844 122.043 120.300 -0.169 0.000 2.128 317 Y HA -0.126 4.214 4.550 -0.349 0.000 0.284 317 Y C 1.978 177.850 175.900 -0.048 0.000 1.154 317 Y CA 1.284 59.296 58.100 -0.147 0.000 1.149 317 Y CB -0.503 37.880 38.460 -0.128 0.000 0.976 317 Y HN 0.120 nan 8.280 nan 0.000 0.505 318 L N -0.843 120.428 121.223 0.080 0.000 2.141 318 L HA -0.210 3.923 4.340 -0.346 0.000 0.209 318 L C 2.316 179.264 176.870 0.131 0.000 1.094 318 L CA 1.651 56.559 54.840 0.112 0.000 0.763 318 L CB -0.893 41.356 42.059 0.317 0.000 0.908 318 L HN 0.245 nan 8.230 nan 0.000 0.437 319 T N -0.201 114.485 114.554 0.219 0.000 2.708 319 T HA -0.142 4.001 4.350 -0.346 0.000 0.266 319 T C 1.905 176.600 174.700 -0.009 0.000 1.037 319 T CA 1.369 63.591 62.100 0.204 0.000 1.146 319 T CB -0.625 68.400 68.868 0.261 0.000 0.865 319 T HN 0.557 nan 8.240 nan 0.000 0.435 320 G N 1.518 110.241 108.800 -0.127 0.000 2.513 320 G HA2 -0.251 3.501 3.960 -0.346 0.000 0.219 320 G HA3 -0.251 3.501 3.960 -0.346 0.000 0.219 320 G C 1.830 176.583 174.900 -0.244 0.000 1.160 320 G CA 1.433 46.399 45.100 -0.223 0.000 0.767 320 G HN 0.547 nan 8.290 nan 0.000 0.571 321 V N -0.050 119.669 119.914 -0.324 0.000 2.515 321 V HA -0.020 3.893 4.120 -0.346 0.000 0.250 321 V C 2.603 178.621 176.094 -0.126 0.000 1.058 321 V CA 1.676 63.826 62.300 -0.250 0.000 1.064 321 V CB -0.357 31.304 31.823 -0.270 0.000 0.675 321 V HN 0.409 nan 8.190 nan 0.000 0.461 322 I N -0.013 120.511 120.570 -0.076 0.000 2.264 322 I HA -0.209 3.753 4.170 -0.346 0.000 0.248 322 I C 2.345 178.429 176.117 -0.054 0.000 1.111 322 I CA 1.881 63.153 61.300 -0.048 0.000 1.382 322 I CB -0.168 37.823 38.000 -0.015 0.000 1.060 322 I HN 0.309 nan 8.210 nan 0.000 0.418 323 L N 0.114 121.299 121.223 -0.063 0.000 2.558 323 L HA 0.144 4.276 4.340 -0.346 0.000 0.225 323 L C 1.551 178.383 176.870 -0.064 0.000 1.128 323 L CA 0.503 55.309 54.840 -0.057 0.000 0.868 323 L CB -0.357 41.668 42.059 -0.056 0.000 1.006 323 L HN 0.475 nan 8.230 nan 0.000 0.454 324 G N 0.359 109.110 108.800 -0.082 0.000 2.179 324 G HA2 -0.248 3.504 3.960 -0.346 0.000 0.257 324 G HA3 -0.248 3.504 3.960 -0.346 0.000 0.257 324 G C 0.042 174.895 174.900 -0.079 0.000 1.010 324 G CA 0.151 45.204 45.100 -0.078 0.000 0.736 324 G HN 0.184 nan 8.290 nan 0.000 0.513 325 K N 0.437 120.779 120.400 -0.097 0.000 2.123 325 K HA 0.695 4.807 4.320 -0.346 0.000 0.259 325 K C 0.354 176.887 176.600 -0.113 0.000 0.960 325 K CA -0.251 55.984 56.287 -0.086 0.000 0.872 325 K CB 1.543 33.999 32.500 -0.074 0.000 1.079 325 K HN 0.361 nan 8.250 nan 0.000 0.440 326 T N 1.423 115.934 114.554 -0.071 0.000 2.795 326 T HA 0.550 4.693 4.350 -0.346 0.000 0.282 326 T C -0.006 174.674 174.700 -0.035 0.000 0.980 326 T CA -0.781 61.283 62.100 -0.059 0.000 1.012 326 T CB 0.203 69.061 68.868 -0.016 0.000 0.936 326 T HN 0.356 nan 8.240 nan 0.000 0.457 327 L N 3.421 124.614 121.223 -0.051 0.000 2.360 327 L HA 0.491 4.623 4.340 -0.346 0.000 0.271 327 L C 1.066 177.991 176.870 0.090 0.000 1.057 327 L CA -1.117 53.706 54.840 -0.028 0.000 0.803 327 L CB 1.469 43.332 42.059 -0.326 0.000 1.207 327 L HN 0.724 nan 8.230 nan 0.000 0.445 328 S N 0.297 116.138 115.700 0.234 0.000 2.549 328 S HA -0.053 4.209 4.470 -0.346 0.000 0.286 328 S C 1.279 176.014 174.600 0.225 0.000 1.314 328 S CA 0.093 58.415 58.200 0.204 0.000 1.062 328 S CB 0.948 64.254 63.200 0.177 0.000 0.865 328 S HN 0.711 nan 8.310 nan 0.000 0.498 329 S N 2.531 118.313 115.700 0.137 0.000 2.423 329 S HA -0.082 4.181 4.470 -0.346 0.000 0.231 329 S C 0.754 175.438 174.600 0.139 0.000 1.014 329 S CA 0.747 59.017 58.200 0.118 0.000 0.965 329 S CB -0.410 62.834 63.200 0.074 0.000 0.785 329 S HN 0.851 nan 8.310 nan 0.000 0.495 330 E N 1.670 121.950 120.200 0.133 0.000 2.257 330 E HA 0.079 4.221 4.350 -0.346 0.000 0.278 330 E C -0.426 176.245 176.600 0.117 0.000 1.049 330 E CA -0.415 56.060 56.400 0.125 0.000 0.876 330 E CB 0.323 30.077 29.700 0.089 0.000 1.035 330 E HN 0.306 nan 8.360 nan 0.000 0.419 331 I N 7.649 128.300 120.570 0.135 0.000 2.587 331 I HA 0.032 3.994 4.170 -0.346 0.000 0.284 331 I C -1.829 174.336 176.117 0.079 0.000 1.134 331 I CA -1.569 59.759 61.300 0.047 0.000 1.410 331 I CB 0.062 38.058 38.000 -0.008 0.000 1.392 331 I HN 0.384 nan 8.210 nan 0.000 0.545 332 P HA 0.041 nan 4.420 nan 0.000 0.271 332 P C -0.391 176.988 177.300 0.131 0.000 1.218 332 P CA -0.344 62.676 63.100 -0.133 0.000 0.780 332 P CB 0.597 32.065 31.700 -0.386 0.000 0.901 333 D N 1.926 122.272 120.400 -0.090 0.000 2.493 333 D HA 0.035 4.467 4.640 -0.346 0.000 0.240 333 D C 0.237 176.589 176.300 0.087 0.000 1.142 333 D CA 1.183 55.046 54.000 -0.229 0.000 0.872 333 D CB 0.136 40.672 40.800 -0.441 0.000 1.173 333 D HN 0.517 nan 8.370 nan 0.000 0.467 334 H N 0.629 119.688 119.070 -0.019 0.000 2.863 334 H HA 0.154 4.502 4.556 -0.346 0.000 0.274 334 H C 0.563 175.911 175.328 0.034 0.000 1.457 334 H CA -0.599 55.452 56.048 0.005 0.000 1.151 334 H CB 0.244 30.024 29.762 0.031 0.000 1.844 334 H HN 0.429 nan 8.280 nan 0.000 0.562 335 E N 0.199 120.305 120.200 -0.157 0.000 2.114 335 E HA -0.165 3.978 4.350 -0.346 0.000 0.199 335 E C 0.034 176.272 176.600 -0.605 0.000 1.008 335 E CA 2.037 58.192 56.400 -0.408 0.000 0.810 335 E CB -0.108 29.277 29.700 -0.524 0.000 0.739 335 E HN 0.363 nan 8.360 nan 0.000 0.456 336 F N -0.518 119.249 119.950 -0.306 0.000 2.750 336 F HA 0.208 4.528 4.527 -0.345 0.000 0.297 336 F C 0.885 176.658 175.800 -0.046 0.000 1.138 336 F CA -0.559 57.387 58.000 -0.090 0.000 1.346 336 F CB -0.111 38.988 39.000 0.165 0.000 0.965 336 F HN 0.027 nan 8.300 nan 0.000 0.514 337 F N 1.621 121.380 119.950 -0.318 0.000 2.120 337 F HA -0.321 3.999 4.527 -0.345 0.000 0.300 337 F C 2.683 178.692 175.800 0.348 0.000 1.095 337 F CA 2.248 60.255 58.000 0.012 0.000 1.249 337 F CB -0.245 38.707 39.000 -0.080 0.000 0.995 337 F HN 0.141 nan 8.300 nan 0.000 0.480 338 T N -1.769 112.950 114.554 0.276 0.000 2.915 338 T HA -0.055 4.087 4.350 -0.346 0.000 0.269 338 T C 1.990 176.748 174.700 0.096 0.000 1.071 338 T CA 0.742 62.977 62.100 0.225 0.000 1.132 338 T CB -0.878 68.098 68.868 0.181 0.000 0.878 338 T HN 0.293 nan 8.240 nan 0.000 0.479 339 A N 0.222 123.073 122.820 0.051 0.000 2.125 339 A HA 0.097 4.210 4.320 -0.346 0.000 0.219 339 A C 1.646 178.970 177.584 -0.434 0.000 1.156 339 A CA 0.661 52.584 52.037 -0.189 0.000 0.671 339 A CB -0.940 17.909 19.000 -0.252 0.000 0.794 339 A HN 0.689 nan 8.150 nan 0.000 0.459 340 Y N -0.143 120.066 120.300 -0.151 0.000 2.466 340 Y HA 0.286 4.627 4.550 -0.347 0.000 0.272 340 Y C 1.794 177.302 175.900 -0.655 0.000 1.169 340 Y CA -0.402 57.538 58.100 -0.265 0.000 1.285 340 Y CB -0.222 38.150 38.460 -0.147 0.000 1.078 340 Y HN 0.291 nan 8.280 nan 0.000 0.523 341 G N 1.269 109.617 108.800 -0.753 0.000 2.634 341 G HA2 0.161 3.913 3.960 -0.346 0.000 0.255 341 G HA3 0.161 3.913 3.960 -0.346 0.000 0.255 341 G C -1.382 173.194 174.900 -0.540 0.000 1.205 341 G CA -0.844 43.558 45.100 -1.162 0.000 0.884 341 G HN 0.056 nan 8.290 nan 0.000 0.549 342 P HA 0.063 nan 4.420 nan 0.000 0.251 342 P C 0.402 177.467 177.300 -0.392 0.000 1.223 342 P CA 0.810 63.681 63.100 -0.381 0.000 0.796 342 P CB 0.368 31.984 31.700 -0.140 0.000 1.068 343 D N -1.802 118.359 120.400 -0.398 0.000 2.262 343 D HA -0.150 4.282 4.640 -0.346 0.000 0.212 343 D C 0.033 176.307 176.300 -0.043 0.000 0.964 343 D CA -0.034 53.876 54.000 -0.151 0.000 0.875 343 D CB -1.049 39.692 40.800 -0.098 0.000 0.996 343 D HN -0.080 nan 8.370 nan 0.000 0.497 344 Y N -0.447 119.832 120.300 -0.034 0.000 3.589 344 Y HA -0.206 4.136 4.550 -0.346 0.000 0.218 344 Y C -0.125 175.778 175.900 0.005 0.000 1.234 344 Y CA 0.372 58.430 58.100 -0.070 0.000 1.576 344 Y CB -2.272 36.111 38.460 -0.129 0.000 1.487 344 Y HN 0.256 nan 8.280 nan 0.000 0.616 345 V N -3.172 116.801 119.914 0.098 0.000 3.001 345 V HA 0.656 4.568 4.120 -0.346 0.000 0.314 345 V C 0.539 176.677 176.094 0.073 0.000 1.099 345 V CA -1.009 61.346 62.300 0.091 0.000 0.989 345 V CB 1.978 33.839 31.823 0.064 0.000 1.040 345 V HN 0.028 nan 8.190 nan 0.000 0.434 346 L N 0.764 122.033 121.223 0.076 0.000 2.240 346 L HA 0.349 4.481 4.340 -0.346 0.000 0.211 346 L C 1.169 178.026 176.870 -0.021 0.000 1.106 346 L CA 1.378 56.247 54.840 0.049 0.000 0.793 346 L CB -0.636 41.459 42.059 0.060 0.000 0.927 346 L HN 0.919 nan 8.230 nan 0.000 0.446 347 E N -0.121 120.060 120.200 -0.032 0.000 2.383 347 E HA 0.344 4.486 4.350 -0.346 0.000 0.264 347 E C -0.587 175.965 176.600 -0.080 0.000 1.050 347 E CA 0.369 56.719 56.400 -0.084 0.000 0.896 347 E CB 0.812 30.474 29.700 -0.064 0.000 0.982 347 E HN 0.161 nan 8.360 nan 0.000 0.424 348 I N 1.659 122.162 120.570 -0.111 0.000 2.465 348 I HA 0.220 4.182 4.170 -0.346 0.000 0.291 348 I C -0.413 175.651 176.117 -0.089 0.000 1.014 348 I CA -0.654 60.587 61.300 -0.097 0.000 1.093 348 I CB 2.103 40.034 38.000 -0.116 0.000 1.267 348 I HN 0.311 nan 8.210 nan 0.000 0.431 349 T N 6.888 121.401 114.554 -0.069 0.000 2.806 349 T HA 0.353 4.496 4.350 -0.346 0.000 0.290 349 T C -2.329 172.339 174.700 -0.052 0.000 0.966 349 T CA -1.092 60.974 62.100 -0.057 0.000 1.060 349 T CB 0.950 69.791 68.868 -0.045 0.000 0.927 349 T HN 0.292 nan 8.240 nan 0.000 0.485 350 P HA 0.244 nan 4.420 nan 0.000 0.271 350 P C -0.283 177.001 177.300 -0.027 0.000 1.218 350 P CA -0.403 62.675 63.100 -0.038 0.000 0.780 350 P CB 0.408 32.085 31.700 -0.037 0.000 0.901 351 S N 0.670 116.359 115.700 -0.019 0.000 2.579 351 S HA 0.071 4.334 4.470 -0.346 0.000 0.275 351 S C 0.199 174.793 174.600 -0.010 0.000 1.345 351 S CA -0.320 57.873 58.200 -0.012 0.000 1.031 351 S CB -0.050 63.148 63.200 -0.003 0.000 0.892 351 S HN 0.448 nan 8.310 nan 0.000 0.529 352 C N 3.933 123.228 119.300 -0.008 0.000 2.484 352 C HA 0.423 4.675 4.460 -0.346 0.000 0.494 352 C C 0.787 175.775 174.990 -0.003 0.000 1.052 352 C CA -0.697 58.316 59.018 -0.007 0.000 1.307 352 C CB -2.178 25.557 27.740 -0.008 0.000 1.464 352 C HN 0.781 nan 8.230 nan 0.000 0.564 353 R N 0.251 120.750 120.500 -0.001 0.000 2.774 353 R HA 0.735 4.867 4.340 -0.346 0.000 0.272 353 R C -3.324 172.976 176.300 0.001 0.000 1.000 353 R CA -1.476 54.625 56.100 0.002 0.000 0.906 353 R CB 0.090 30.394 30.300 0.008 0.000 1.227 353 R HN -0.006 nan 8.270 nan 0.000 0.468 354 P HA 0.028 nan 4.420 nan 0.000 0.268 354 P C -1.074 176.225 177.300 -0.002 0.000 1.205 354 P CA -0.079 63.020 63.100 -0.001 0.000 0.771 354 P CB 0.471 32.171 31.700 0.001 0.000 0.858 355 D N 2.377 122.771 120.400 -0.009 0.000 2.339 355 D HA 0.019 4.451 4.640 -0.346 0.000 0.256 355 D C 0.581 176.872 176.300 -0.014 0.000 1.214 355 D CA -0.147 53.843 54.000 -0.017 0.000 0.877 355 D CB 0.535 41.320 40.800 -0.026 0.000 1.111 355 D HN 0.073 nan 8.370 nan 0.000 0.478 356 R N 3.009 123.502 120.500 -0.011 0.000 2.320 356 R HA 0.126 4.259 4.340 -0.346 0.000 0.211 356 R C -0.225 176.068 176.300 -0.012 0.000 0.931 356 R CA -0.126 55.971 56.100 -0.006 0.000 1.071 356 R CB -0.334 29.968 30.300 0.003 0.000 1.025 356 R HN 0.407 nan 8.270 nan 0.000 0.495 357 N N 2.196 120.879 118.700 -0.028 0.000 2.426 357 N HA 0.065 4.597 4.740 -0.346 0.000 0.257 357 N C -0.378 175.116 175.510 -0.027 0.000 1.002 357 N CA -0.094 52.934 53.050 -0.037 0.000 0.942 357 N CB 1.620 40.066 38.487 -0.069 0.000 1.112 357 N HN -0.107 nan 8.380 nan 0.000 0.499 358 E N 2.481 122.672 120.200 -0.015 0.000 2.259 358 E HA 0.163 4.305 4.350 -0.346 0.000 0.281 358 E C -1.363 175.240 176.600 0.004 0.000 1.027 358 E CA -1.828 54.574 56.400 0.004 0.000 0.838 358 E CB 1.368 31.082 29.700 0.023 0.000 1.066 358 E HN 0.299 nan 8.360 nan 0.000 0.401 359 P HA -0.209 nan 4.420 nan 0.000 0.216 359 P C 1.333 178.661 177.300 0.047 0.000 1.154 359 P CA 1.383 64.492 63.100 0.016 0.000 0.865 359 P CB 0.071 31.785 31.700 0.023 0.000 0.789 360 H N -0.652 118.402 119.070 -0.027 0.000 2.321 360 H HA -0.155 4.196 4.556 -0.341 0.000 0.300 360 H C 2.292 177.603 175.328 -0.028 0.000 1.087 360 H CA 1.589 57.623 56.048 -0.024 0.000 1.319 360 H CB 0.118 29.870 29.762 -0.018 0.000 1.379 360 H HN -0.203 nan 8.280 nan 0.000 0.501 361 R N 0.908 121.324 120.500 -0.141 0.000 2.083 361 R HA -0.110 4.022 4.340 -0.346 0.000 0.237 361 R C 2.397 178.594 176.300 -0.171 0.000 1.137 361 R CA 1.343 57.322 56.100 -0.201 0.000 0.951 361 R CB -0.752 29.490 30.300 -0.097 0.000 0.851 361 R HN 0.338 nan 8.270 nan 0.000 0.434 362 I N 0.941 121.441 120.570 -0.116 0.000 2.194 362 I HA -0.250 3.712 4.170 -0.346 0.000 0.246 362 I C 2.169 178.221 176.117 -0.108 0.000 1.093 362 I CA 1.465 62.699 61.300 -0.110 0.000 1.355 362 I CB -1.251 36.693 38.000 -0.093 0.000 1.046 362 I HN 0.310 nan 8.210 nan 0.000 0.413 363 Q N 1.002 120.743 119.800 -0.098 0.000 2.079 363 Q HA -0.185 3.948 4.340 -0.346 0.000 0.200 363 Q C 2.224 178.166 176.000 -0.096 0.000 0.974 363 Q CA 1.623 57.383 55.803 -0.072 0.000 0.840 363 Q CB -0.229 28.503 28.738 -0.010 0.000 0.898 363 Q HN 0.519 nan 8.270 nan 0.000 0.430 364 Q N -0.451 119.236 119.800 -0.188 0.000 2.096 364 Q HA -0.159 3.973 4.340 -0.346 0.000 0.204 364 Q C 2.111 178.065 176.000 -0.076 0.000 0.982 364 Q CA 1.588 57.296 55.803 -0.158 0.000 0.850 364 Q CB -0.180 28.398 28.738 -0.266 0.000 0.901 364 Q HN 0.446 nan 8.270 nan 0.000 0.422 365 I N 0.308 120.812 120.570 -0.109 0.000 2.202 365 I HA -0.276 3.686 4.170 -0.346 0.000 0.242 365 I C 2.114 178.218 176.117 -0.022 0.000 1.091 365 I CA 1.018 62.265 61.300 -0.089 0.000 1.368 365 I CB -0.143 37.779 38.000 -0.131 0.000 1.058 365 I HN 0.188 nan 8.210 nan 0.000 0.410 366 L N 0.310 121.504 121.223 -0.048 0.000 2.093 366 L HA -0.181 3.952 4.340 -0.346 0.000 0.208 366 L C 2.235 179.097 176.870 -0.014 0.000 1.085 366 L CA 1.071 55.886 54.840 -0.043 0.000 0.755 366 L CB -0.676 41.342 42.059 -0.069 0.000 0.904 366 L HN 0.289 nan 8.230 nan 0.000 0.435 367 N N -0.597 118.101 118.700 -0.003 0.000 2.142 367 N HA -0.225 4.308 4.740 -0.346 0.000 0.186 367 N C 1.730 177.256 175.510 0.027 0.000 1.023 367 N CA 1.166 54.218 53.050 0.003 0.000 0.852 367 N CB -0.429 38.062 38.487 0.006 0.000 0.998 367 N HN 0.281 nan 8.380 nan 0.000 0.424 368 Y N 1.386 121.649 120.300 -0.062 0.000 2.165 368 Y HA -0.102 4.235 4.550 -0.355 0.000 0.286 368 Y C 2.146 178.021 175.900 -0.042 0.000 1.155 368 Y CA 1.407 59.480 58.100 -0.046 0.000 1.164 368 Y CB -0.242 38.187 38.460 -0.051 0.000 0.978 368 Y HN -0.003 nan 8.280 nan 0.000 0.513 369 I N -0.213 120.426 120.570 0.115 0.000 2.252 369 I HA -0.314 3.648 4.170 -0.346 0.000 0.245 369 I C 2.293 178.375 176.117 -0.057 0.000 1.102 369 I CA 1.465 62.786 61.300 0.035 0.000 1.385 369 I CB -0.355 37.661 38.000 0.026 0.000 1.064 369 I HN 0.118 nan 8.210 nan 0.000 0.414 370 K N 0.699 121.059 120.400 -0.066 0.000 2.063 370 K HA -0.153 3.959 4.320 -0.346 0.000 0.208 370 K C 2.154 178.653 176.600 -0.169 0.000 1.048 370 K CA 1.589 57.816 56.287 -0.100 0.000 0.928 370 K CB -0.539 31.914 32.500 -0.078 0.000 0.713 370 K HN 0.451 nan 8.250 nan 0.000 0.442 371 G N 0.876 109.559 108.800 -0.195 0.000 2.418 371 G HA2 -0.273 3.479 3.960 -0.346 0.000 0.217 371 G HA3 -0.273 3.479 3.960 -0.346 0.000 0.217 371 G C 1.091 175.758 174.900 -0.388 0.000 1.158 371 G CA 1.077 46.006 45.100 -0.285 0.000 0.771 371 G HN 0.345 nan 8.290 nan 0.000 0.545 372 N N 0.023 118.550 118.700 -0.288 0.000 2.120 372 N HA -0.013 4.519 4.740 -0.346 0.000 0.188 372 N C 2.078 177.407 175.510 -0.301 0.000 1.024 372 N CA 0.573 53.499 53.050 -0.206 0.000 0.852 372 N CB -0.161 38.338 38.487 0.020 0.000 1.003 372 N HN 0.230 nan 8.380 nan 0.000 0.424 373 L N 0.951 122.029 121.223 -0.243 0.000 2.376 373 L HA -0.042 4.090 4.340 -0.346 0.000 0.219 373 L C 2.028 178.729 176.870 -0.281 0.000 1.133 373 L CA 0.673 55.378 54.840 -0.224 0.000 0.816 373 L CB -0.156 41.817 42.059 -0.143 0.000 0.933 373 L HN 0.139 nan 8.230 nan 0.000 0.449 374 K N -0.334 119.825 120.400 -0.401 0.000 2.147 374 K HA -0.183 3.929 4.320 -0.346 0.000 0.205 374 K C 1.855 178.185 176.600 -0.450 0.000 1.049 374 K CA 1.396 57.429 56.287 -0.422 0.000 0.936 374 K CB -0.155 32.051 32.500 -0.491 0.000 0.722 374 K HN 0.490 nan 8.250 nan 0.000 0.446 375 H N -0.500 118.347 119.070 -0.371 0.000 2.462 375 H HA 0.002 4.350 4.556 -0.347 0.000 0.292 375 H C 0.299 175.527 175.328 -0.166 0.000 1.049 375 H CA 0.032 55.870 56.048 -0.351 0.000 1.334 375 H CB 0.218 29.500 29.762 -0.799 0.000 1.404 375 H HN -0.155 nan 8.280 nan 0.000 0.544 376 V N 2.747 122.590 119.914 -0.117 0.000 2.400 376 V HA -0.012 3.900 4.120 -0.346 0.000 0.263 376 V C 0.381 176.489 176.094 0.022 0.000 1.026 376 V CA 0.163 62.407 62.300 -0.094 0.000 1.077 376 V CB 0.159 31.810 31.823 -0.287 0.000 1.054 376 V HN 0.097 nan 8.190 nan 0.000 0.477 377 V N 0.000 119.985 119.914 0.118 0.000 2.409 377 V HA 0.000 3.912 4.120 -0.346 0.000 0.244 377 V CA 0.000 62.346 62.300 0.076 0.000 1.235 377 V CB 0.000 31.865 31.823 0.071 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556