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 2z25_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATVNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.570 174.600 -0.049 0.000 1.055 4 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 4 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 5 Q N 1.575 121.332 119.800 -0.071 0.000 2.337 5 Q HA 0.478 4.818 4.340 -0.000 0.000 0.270 5 Q C -0.945 175.116 176.000 0.102 0.000 1.002 5 Q CA -0.153 55.660 55.803 0.018 0.000 0.888 5 Q CB 0.697 29.463 28.738 0.047 0.000 1.222 5 Q HN 0.662 nan 8.270 nan 0.000 0.400 6 V N 5.627 125.634 119.914 0.154 0.000 2.513 6 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 6 V C -0.247 175.979 176.094 0.220 0.000 1.035 6 V CA -0.732 61.686 62.300 0.196 0.000 0.889 6 V CB 1.687 33.574 31.823 0.106 0.000 0.988 6 V HN 0.720 nan 8.190 nan 0.000 0.440 7 L N 4.837 126.202 121.223 0.237 0.000 2.345 7 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 7 L C -0.260 176.672 176.870 0.102 0.000 0.999 7 L CA -0.436 54.463 54.840 0.099 0.000 0.849 7 L CB 1.233 43.203 42.059 -0.148 0.000 1.220 7 L HN 0.661 nan 8.230 nan 0.000 0.422 8 K N 6.023 126.479 120.400 0.094 0.000 2.185 8 K HA 0.665 4.985 4.320 -0.000 0.000 0.269 8 K C -0.912 175.783 176.600 0.157 0.000 0.987 8 K CA -0.520 55.834 56.287 0.111 0.000 0.865 8 K CB 1.305 33.835 32.500 0.049 0.000 1.090 8 K HN 0.629 nan 8.250 nan 0.000 0.450 9 I N -0.346 120.345 120.570 0.202 0.000 2.865 9 I HA 0.501 4.671 4.170 -0.000 0.000 0.302 9 I C -0.643 175.583 176.117 0.181 0.000 1.140 9 I CA -1.423 59.980 61.300 0.172 0.000 1.021 9 I CB 1.935 39.954 38.000 0.032 0.000 1.233 9 I HN 0.458 nan 8.210 nan 0.000 0.427 10 R N 2.239 122.745 120.500 0.010 0.000 2.698 10 R HA 0.136 4.476 4.340 -0.000 0.000 0.266 10 R C 0.167 176.331 176.300 -0.226 0.000 1.026 10 R CA -0.306 55.577 56.100 -0.362 0.000 1.102 10 R CB 0.305 30.392 30.300 -0.354 0.000 0.978 10 R HN 0.574 nan 8.270 nan 0.000 0.436 11 R N 3.912 124.255 120.500 -0.262 0.000 2.504 11 R HA -0.013 4.327 4.340 -0.000 0.000 0.291 11 R C -1.948 174.266 176.300 -0.143 0.000 0.974 11 R CA -0.813 55.183 56.100 -0.174 0.000 1.077 11 R CB 0.336 30.542 30.300 -0.157 0.000 0.926 11 R HN 0.393 nan 8.270 nan 0.000 0.407 12 P HA 0.174 nan 4.420 nan 0.000 0.279 12 P C -1.182 176.162 177.300 0.074 0.000 1.282 12 P CA -0.219 62.852 63.100 -0.048 0.000 0.788 12 P CB 1.008 32.673 31.700 -0.059 0.000 1.139 13 D N -0.830 119.624 120.400 0.089 0.000 2.547 13 D HA 0.238 4.877 4.640 -0.000 0.000 0.231 13 D C -1.139 174.937 176.300 -0.373 0.000 1.099 13 D CA 0.012 53.909 54.000 -0.171 0.000 0.901 13 D CB 1.842 42.255 40.800 -0.645 0.000 1.478 13 D HN 0.301 nan 8.370 nan 0.000 0.471 14 D N 0.491 120.486 120.400 -0.675 0.000 2.441 14 D HA 0.185 4.825 4.640 -0.000 0.000 0.231 14 D C -0.290 175.655 176.300 -0.592 0.000 1.073 14 D CA -0.566 53.058 54.000 -0.627 0.000 0.850 14 D CB 0.397 40.729 40.800 -0.779 0.000 1.062 14 D HN 0.356 nan 8.370 nan 0.000 0.524 15 W N 2.090 123.370 121.300 -0.033 0.000 3.405 15 W HA 0.158 4.818 4.660 -0.000 0.000 0.300 15 W C 0.557 177.151 176.519 0.125 0.000 1.286 15 W CA -0.359 57.005 57.345 0.032 0.000 1.762 15 W CB -0.078 29.499 29.460 0.196 0.000 1.087 15 W HN 0.501 nan 8.180 nan 0.000 0.703 16 H N 0.101 119.212 119.070 0.069 0.000 3.287 16 H HA 0.373 4.929 4.556 -0.000 0.000 0.329 16 H C -1.752 173.565 175.328 -0.018 0.000 1.130 16 H CA -0.876 55.198 56.048 0.043 0.000 1.593 16 H CB 0.512 30.334 29.762 0.099 0.000 1.916 16 H HN -0.117 nan 8.280 nan 0.000 0.503 17 L N 4.770 126.018 121.223 0.042 0.000 2.431 17 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 17 L C -1.539 175.248 176.870 -0.139 0.000 0.978 17 L CA -0.463 54.395 54.840 0.030 0.000 0.822 17 L CB 1.707 43.762 42.059 -0.008 0.000 1.310 17 L HN 0.690 nan 8.230 nan 0.000 0.409 18 H N 6.731 125.927 119.070 0.210 0.000 2.541 18 H HA 0.390 4.946 4.556 -0.000 0.000 0.316 18 H C 0.199 175.628 175.328 0.169 0.000 1.043 18 H CA -0.308 55.856 56.048 0.194 0.000 1.232 18 H CB 2.035 31.905 29.762 0.180 0.000 1.406 18 H HN 0.654 nan 8.280 nan 0.000 0.469 19 L N 2.298 123.678 121.223 0.262 0.000 2.616 19 L HA 0.058 4.398 4.340 -0.000 0.000 0.229 19 L C 0.667 177.676 176.870 0.231 0.000 1.110 19 L CA 0.013 54.987 54.840 0.223 0.000 0.884 19 L CB 0.162 42.328 42.059 0.179 0.000 1.115 19 L HN 0.525 nan 8.230 nan 0.000 0.481 20 R N 0.397 121.049 120.500 0.253 0.000 3.923 20 R HA -0.214 4.126 4.340 -0.000 0.000 0.435 20 R C -0.413 176.010 176.300 0.205 0.000 0.241 20 R CA 1.212 57.408 56.100 0.159 0.000 1.381 20 R CB -1.276 29.059 30.300 0.058 0.000 1.052 20 R HN 0.189 nan 8.270 nan 0.000 0.540 21 D N -1.564 118.907 120.400 0.118 0.000 2.677 21 D HA 0.567 5.207 4.640 -0.000 0.000 0.298 21 D C 0.685 177.038 176.300 0.089 0.000 1.250 21 D CA 1.104 55.182 54.000 0.131 0.000 0.888 21 D CB 1.224 42.037 40.800 0.021 0.000 1.397 21 D HN 0.760 nan 8.370 nan 0.000 0.461 22 G N 0.921 109.774 108.800 0.088 0.000 2.596 22 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.295 22 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.295 22 G C 0.726 175.660 174.900 0.057 0.000 1.240 22 G CA 0.862 45.999 45.100 0.062 0.000 0.985 22 G HN 0.569 nan 8.290 nan 0.000 0.555 23 D N -0.239 120.186 120.400 0.042 0.000 2.144 23 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 23 D C 2.452 178.772 176.300 0.033 0.000 0.984 23 D CA 1.849 55.871 54.000 0.036 0.000 0.834 23 D CB -0.257 40.562 40.800 0.031 0.000 0.955 23 D HN 0.410 nan 8.370 nan 0.000 0.465 24 M N 0.520 120.135 119.600 0.025 0.000 2.086 24 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 24 M C 1.986 178.300 176.300 0.023 0.000 1.067 24 M CA 1.232 56.533 55.300 0.001 0.000 1.116 24 M CB -0.381 32.207 32.600 -0.021 0.000 1.348 24 M HN 0.105 nan 8.290 nan 0.000 0.407 25 L N -0.005 121.255 121.223 0.062 0.000 2.013 25 L HA -0.318 4.022 4.340 -0.000 0.000 0.212 25 L C 2.088 179.003 176.870 0.076 0.000 1.073 25 L CA 1.953 56.849 54.840 0.094 0.000 0.753 25 L CB -0.491 41.655 42.059 0.146 0.000 0.890 25 L HN 0.359 nan 8.230 nan 0.000 0.432 26 K N -0.838 119.599 120.400 0.062 0.000 2.103 26 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 26 K C 1.893 178.528 176.600 0.058 0.000 1.048 26 K CA 2.027 58.344 56.287 0.049 0.000 0.930 26 K CB -0.318 32.206 32.500 0.040 0.000 0.716 26 K HN 0.440 nan 8.250 nan 0.000 0.444 27 T N 0.735 115.330 114.554 0.068 0.000 2.812 27 T HA -0.088 4.262 4.350 -0.000 0.000 0.264 27 T C 2.007 176.836 174.700 0.215 0.000 1.042 27 T CA 1.515 63.682 62.100 0.111 0.000 1.140 27 T CB -0.057 68.852 68.868 0.068 0.000 0.870 27 T HN 0.213 nan 8.240 nan 0.000 0.445 28 V N -0.786 119.231 119.914 0.172 0.000 2.992 28 V HA 0.142 4.262 4.120 -0.000 0.000 0.250 28 V C 2.318 178.605 176.094 0.323 0.000 1.090 28 V CA 0.386 62.876 62.300 0.316 0.000 1.101 28 V CB -0.907 30.992 31.823 0.127 0.000 0.743 28 V HN 0.233 nan 8.190 nan 0.000 0.468 29 V N 1.277 121.277 119.914 0.144 0.000 2.332 29 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 29 V C 0.399 176.478 176.094 -0.025 0.000 1.055 29 V CA 3.018 65.331 62.300 0.022 0.000 1.038 29 V CB -1.556 30.261 31.823 -0.010 0.000 0.651 29 V HN 0.509 nan 8.190 nan 0.000 0.450 30 P HA -0.147 nan 4.420 nan 0.000 0.219 30 P C 1.182 178.416 177.300 -0.110 0.000 1.146 30 P CA 1.390 64.450 63.100 -0.067 0.000 0.808 30 P CB -0.124 31.478 31.700 -0.163 0.000 0.779 31 Y N -1.110 119.246 120.300 0.094 0.000 2.352 31 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 31 Y C 2.379 178.323 175.900 0.073 0.000 1.136 31 Y CA 1.415 59.572 58.100 0.096 0.000 1.227 31 Y CB -1.215 37.335 38.460 0.151 0.000 0.991 31 Y HN -0.038 nan 8.280 nan 0.000 0.545 32 T N -1.232 113.399 114.554 0.129 0.000 2.866 32 T HA -0.129 4.221 4.350 -0.000 0.000 0.250 32 T C 2.149 176.777 174.700 -0.119 0.000 1.033 32 T CA 1.424 63.549 62.100 0.042 0.000 1.145 32 T CB -0.433 68.323 68.868 -0.185 0.000 0.866 32 T HN 0.452 nan 8.240 nan 0.000 0.434 33 S N 2.504 117.984 115.700 -0.366 0.000 2.423 33 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 33 S C 1.946 176.416 174.600 -0.216 0.000 1.014 33 S CA 1.252 59.250 58.200 -0.337 0.000 0.965 33 S CB -0.550 62.551 63.200 -0.164 0.000 0.785 33 S HN 0.800 nan 8.310 nan 0.000 0.495 34 E N 0.881 120.885 120.200 -0.327 0.000 2.268 34 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 34 E C 1.614 178.000 176.600 -0.356 0.000 0.995 34 E CA 1.095 57.107 56.400 -0.647 0.000 0.836 34 E CB -0.364 29.105 29.700 -0.385 0.000 0.763 34 E HN 0.662 nan 8.360 nan 0.000 0.491 35 I N -1.131 119.297 120.570 -0.237 0.000 3.673 35 I HA 0.083 4.253 4.170 -0.000 0.000 0.281 35 I C 0.130 176.017 176.117 -0.384 0.000 1.182 35 I CA -0.214 60.881 61.300 -0.342 0.000 1.391 35 I CB 0.472 38.165 38.000 -0.512 0.000 1.383 35 I HN -0.067 nan 8.210 nan 0.000 0.456 36 Y N 0.537 120.814 120.300 -0.038 0.000 2.323 36 Y HA 0.449 4.999 4.550 -0.000 0.000 0.331 36 Y C 1.353 177.306 175.900 0.087 0.000 1.092 36 Y CA -0.399 57.699 58.100 -0.004 0.000 1.150 36 Y CB 1.254 39.713 38.460 -0.002 0.000 1.200 36 Y HN -0.076 nan 8.280 nan 0.000 0.472 37 G N 2.560 111.436 108.800 0.128 0.000 2.408 37 G HA2 0.025 3.985 3.960 -0.000 0.000 0.215 37 G HA3 0.025 3.985 3.960 -0.000 0.000 0.215 37 G C 0.334 175.209 174.900 -0.040 0.000 1.156 37 G CA 0.186 45.312 45.100 0.045 0.000 0.793 37 G HN 0.511 nan 8.290 nan 0.000 0.535 38 R N -1.319 119.103 120.500 -0.130 0.000 2.774 38 R HA 0.696 5.036 4.340 -0.000 0.000 0.272 38 R C -1.427 174.661 176.300 -0.354 0.000 1.000 38 R CA -0.501 55.363 56.100 -0.393 0.000 0.906 38 R CB 2.271 32.283 30.300 -0.479 0.000 1.227 38 R HN 0.200 nan 8.270 nan 0.000 0.468 39 A N 1.939 124.535 122.820 -0.375 0.000 2.486 39 A HA 0.502 4.822 4.320 -0.000 0.000 0.300 39 A C -0.993 176.405 177.584 -0.311 0.000 1.048 39 A CA -0.724 51.120 52.037 -0.320 0.000 0.696 39 A CB 1.196 20.214 19.000 0.031 0.000 1.278 39 A HN 0.504 nan 8.150 nan 0.000 0.405 40 I N 2.800 123.187 120.570 -0.304 0.000 2.421 40 I HA 0.121 4.290 4.170 -0.000 0.000 0.291 40 I C -0.122 175.940 176.117 -0.092 0.000 1.089 40 I CA 0.228 61.449 61.300 -0.132 0.000 1.354 40 I CB 0.512 38.506 38.000 -0.010 0.000 1.413 40 I HN 0.282 nan 8.210 nan 0.000 0.513 41 V N 7.789 127.674 119.914 -0.047 0.000 2.348 41 V HA 0.243 4.363 4.120 -0.000 0.000 0.270 41 V C 0.748 176.861 176.094 0.032 0.000 1.037 41 V CA -0.678 61.620 62.300 -0.004 0.000 0.872 41 V CB 1.163 32.987 31.823 0.002 0.000 1.002 41 V HN 0.569 nan 8.190 nan 0.000 0.464 42 M N 7.812 127.374 119.600 -0.062 0.000 2.226 42 M HA 0.282 4.762 4.480 -0.000 0.000 0.324 42 M C -1.507 174.910 176.300 0.195 0.000 1.112 42 M CA -2.202 53.071 55.300 -0.045 0.000 1.176 42 M CB 0.587 32.991 32.600 -0.325 0.000 1.430 42 M HN 0.326 nan 8.290 nan 0.000 0.462 43 P HA 0.093 nan 4.420 nan 0.000 0.272 43 P C -0.314 177.206 177.300 0.368 0.000 1.408 43 P CA 0.106 63.389 63.100 0.305 0.000 0.996 43 P CB -0.280 31.589 31.700 0.282 0.000 1.481 44 N N 1.290 120.224 118.700 0.390 0.000 3.091 44 N HA 0.048 4.788 4.740 -0.000 0.000 0.301 44 N C 0.075 175.673 175.510 0.147 0.000 1.325 44 N CA -0.072 53.179 53.050 0.335 0.000 1.143 44 N CB -0.814 37.786 38.487 0.188 0.000 1.450 44 N HN 0.165 nan 8.380 nan 0.000 0.542 45 L N -0.263 120.991 121.223 0.050 0.000 2.479 45 L HA 0.483 4.823 4.340 -0.000 0.000 0.248 45 L C 0.607 177.444 176.870 -0.054 0.000 1.205 45 L CA -0.966 53.842 54.840 -0.054 0.000 0.817 45 L CB 0.365 42.304 42.059 -0.201 0.000 1.162 45 L HN 0.268 nan 8.230 nan 0.000 0.486 46 A N 1.474 124.265 122.820 -0.048 0.000 2.360 46 A HA 0.618 4.938 4.320 -0.000 0.000 0.309 46 A C -2.070 175.500 177.584 -0.025 0.000 1.311 46 A CA -1.069 50.958 52.037 -0.017 0.000 0.805 46 A CB -0.243 18.765 19.000 0.013 0.000 1.144 46 A HN 0.536 nan 8.150 nan 0.000 0.486 47 P HA 0.483 nan 4.420 nan 0.000 0.276 47 P C -2.904 174.281 177.300 -0.192 0.000 1.252 47 P CA -1.323 61.703 63.100 -0.123 0.000 0.802 47 P CB 0.342 31.960 31.700 -0.136 0.000 1.035 48 P HA 0.010 nan 4.420 nan 0.000 0.272 48 P C -0.331 176.896 177.300 -0.122 0.000 1.230 48 P CA -0.100 62.852 63.100 -0.247 0.000 0.788 48 P CB 0.414 31.747 31.700 -0.612 0.000 0.949 49 V N 2.615 122.542 119.914 0.020 0.000 2.387 49 V HA 0.109 4.229 4.120 -0.000 0.000 0.260 49 V C 1.480 177.652 176.094 0.129 0.000 1.054 49 V CA 0.821 63.180 62.300 0.099 0.000 0.967 49 V CB -0.367 31.572 31.823 0.193 0.000 1.036 49 V HN 0.823 nan 8.190 nan 0.000 0.481 50 T N -0.487 114.124 114.554 0.095 0.000 3.111 50 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 50 T C 0.384 175.185 174.700 0.168 0.000 0.983 50 T CA 0.303 62.451 62.100 0.081 0.000 0.900 50 T CB 0.300 69.166 68.868 -0.003 0.000 1.132 50 T HN 0.681 nan 8.240 nan 0.000 0.531 51 T N -1.788 112.929 114.554 0.271 0.000 2.896 51 T HA 0.607 4.957 4.350 -0.000 0.000 0.297 51 T C 1.063 175.957 174.700 0.323 0.000 1.108 51 T CA -0.497 61.771 62.100 0.281 0.000 1.004 51 T CB 1.698 70.646 68.868 0.134 0.000 1.159 51 T HN -0.193 nan 8.240 nan 0.000 0.499 52 V N 0.983 120.980 119.914 0.138 0.000 2.343 52 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 52 V C 2.781 178.832 176.094 -0.071 0.000 1.051 52 V CA 2.361 64.565 62.300 -0.160 0.000 1.036 52 V CB -0.895 30.823 31.823 -0.174 0.000 0.654 52 V HN 1.082 nan 8.190 nan 0.000 0.451 53 E N 0.403 120.604 120.200 0.002 0.000 2.085 53 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 53 E C 2.225 178.850 176.600 0.042 0.000 0.994 53 E CA 1.457 57.864 56.400 0.012 0.000 0.801 53 E CB -0.239 29.474 29.700 0.021 0.000 0.743 53 E HN 0.561 nan 8.360 nan 0.000 0.453 54 A N 1.136 124.000 122.820 0.074 0.000 1.902 54 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 54 A C 2.392 180.068 177.584 0.155 0.000 1.181 54 A CA 1.817 53.913 52.037 0.098 0.000 0.623 54 A CB -0.758 18.297 19.000 0.093 0.000 0.818 54 A HN 0.427 nan 8.150 nan 0.000 0.443 55 A N -0.609 122.315 122.820 0.174 0.000 1.898 55 A HA 0.027 4.346 4.320 -0.000 0.000 0.216 55 A C 2.226 179.873 177.584 0.106 0.000 1.181 55 A CA 1.692 53.854 52.037 0.208 0.000 0.620 55 A CB -0.921 18.190 19.000 0.184 0.000 0.819 55 A HN 0.370 nan 8.150 nan 0.000 0.442 56 V N -0.115 119.810 119.914 0.019 0.000 2.287 56 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 56 V C 3.051 179.168 176.094 0.039 0.000 1.053 56 V CA 2.075 64.373 62.300 -0.004 0.000 1.027 56 V CB -1.175 30.628 31.823 -0.034 0.000 0.646 56 V HN 0.616 nan 8.190 nan 0.000 0.447 57 A N -1.240 121.624 122.820 0.072 0.000 1.930 57 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 57 A C 2.188 179.866 177.584 0.156 0.000 1.175 57 A CA 1.780 53.871 52.037 0.089 0.000 0.627 57 A CB -0.702 18.347 19.000 0.081 0.000 0.815 57 A HN 0.593 nan 8.150 nan 0.000 0.443 58 Y N 0.646 120.969 120.300 0.039 0.000 2.145 58 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 58 Y C 2.439 178.370 175.900 0.052 0.000 1.145 58 Y CA 1.788 59.920 58.100 0.054 0.000 1.148 58 Y CB -0.684 37.821 38.460 0.075 0.000 0.981 58 Y HN 0.364 nan 8.280 nan 0.000 0.507 59 R N -0.133 120.352 120.500 -0.025 0.000 2.103 59 R HA -0.280 4.060 4.340 -0.000 0.000 0.242 59 R C 2.331 178.591 176.300 -0.067 0.000 1.142 59 R CA 2.101 58.132 56.100 -0.116 0.000 0.960 59 R CB -0.328 29.930 30.300 -0.070 0.000 0.858 59 R HN 0.334 nan 8.270 nan 0.000 0.439 60 Q N 0.449 120.243 119.800 -0.010 0.000 2.119 60 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 60 Q C 1.925 177.936 176.000 0.019 0.000 0.972 60 Q CA 1.668 57.473 55.803 0.003 0.000 0.847 60 Q CB 0.001 28.747 28.738 0.014 0.000 0.903 60 Q HN 0.318 nan 8.270 nan 0.000 0.433 61 R N -0.389 120.140 120.500 0.050 0.000 2.096 61 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 61 R C 2.294 178.618 176.300 0.040 0.000 1.127 61 R CA 1.554 57.698 56.100 0.073 0.000 0.968 61 R CB -0.449 29.946 30.300 0.159 0.000 0.861 61 R HN 0.351 nan 8.270 nan 0.000 0.440 62 I N 0.866 121.420 120.570 -0.027 0.000 2.179 62 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 62 I C 2.272 178.413 176.117 0.039 0.000 1.088 62 I CA 1.346 62.631 61.300 -0.026 0.000 1.357 62 I CB -0.294 37.634 38.000 -0.120 0.000 1.051 62 I HN 0.120 nan 8.210 nan 0.000 0.409 63 L N 0.253 121.490 121.223 0.024 0.000 2.083 63 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 63 L C 2.130 179.019 176.870 0.030 0.000 1.083 63 L CA 1.165 56.029 54.840 0.040 0.000 0.752 63 L CB -0.778 41.285 42.059 0.007 0.000 0.899 63 L HN 0.275 nan 8.230 nan 0.000 0.433 64 D N 0.416 120.828 120.400 0.021 0.000 2.149 64 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 64 D C 2.016 178.323 176.300 0.011 0.000 0.990 64 D CA 1.597 55.606 54.000 0.016 0.000 0.839 64 D CB 0.033 40.846 40.800 0.022 0.000 0.948 64 D HN 0.356 nan 8.370 nan 0.000 0.460 65 A N 0.175 123.007 122.820 0.019 0.000 2.275 65 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 65 A C 0.848 178.425 177.584 -0.012 0.000 1.201 65 A CA -0.142 51.901 52.037 0.009 0.000 0.843 65 A CB 0.304 19.320 19.000 0.027 0.000 0.873 65 A HN 0.018 nan 8.150 nan 0.000 0.492 66 V N 2.563 122.478 119.914 0.001 0.000 2.470 66 V HA 0.157 4.277 4.120 -0.000 0.000 0.276 66 V C -2.171 173.848 176.094 -0.126 0.000 1.040 66 V CA -1.309 60.979 62.300 -0.020 0.000 1.008 66 V CB 0.505 32.384 31.823 0.093 0.000 0.990 66 V HN 0.277 nan 8.190 nan 0.000 0.477 67 P HA 0.148 nan 4.420 nan 0.000 0.266 67 P C -0.127 176.944 177.300 -0.382 0.000 1.195 67 P CA -0.058 62.791 63.100 -0.418 0.000 0.768 67 P CB 0.415 31.694 31.700 -0.703 0.000 0.838 68 A N 2.844 125.540 122.820 -0.207 0.000 2.580 68 A HA 0.356 4.675 4.320 -0.000 0.000 0.244 68 A C 1.605 179.142 177.584 -0.079 0.000 1.045 68 A CA 0.971 52.944 52.037 -0.106 0.000 0.761 68 A CB -1.432 17.530 19.000 -0.064 0.000 0.962 68 A HN 0.909 nan 8.150 nan 0.000 0.512 69 G N 1.734 110.535 108.800 0.001 0.000 2.258 69 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.233 69 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.233 69 G C 0.200 175.211 174.900 0.184 0.000 1.006 69 G CA 0.405 45.552 45.100 0.077 0.000 0.620 69 G HN 1.095 nan 8.290 nan 0.000 0.511 70 H N 1.198 120.278 119.070 0.017 0.000 2.722 70 H HA 0.354 4.910 4.556 -0.000 0.000 0.328 70 H C -0.722 174.643 175.328 0.062 0.000 1.067 70 H CA -0.162 55.906 56.048 0.032 0.000 1.447 70 H CB 1.230 31.008 29.762 0.027 0.000 1.469 70 H HN 0.101 nan 8.280 nan 0.000 0.544 71 D N 4.429 124.928 120.400 0.165 0.000 2.500 71 D HA 0.076 4.716 4.640 -0.000 0.000 0.219 71 D C -1.276 175.117 176.300 0.154 0.000 1.137 71 D CA -0.282 53.784 54.000 0.109 0.000 0.946 71 D CB -0.509 40.316 40.800 0.042 0.000 1.022 71 D HN 0.249 nan 8.370 nan 0.000 0.518 72 F N 1.734 121.690 119.950 0.009 0.000 2.529 72 F HA 0.465 4.992 4.527 -0.000 0.000 0.320 72 F C -0.958 174.819 175.800 -0.038 0.000 1.118 72 F CA -0.571 57.422 58.000 -0.011 0.000 0.915 72 F CB 2.064 41.079 39.000 0.026 0.000 1.161 72 F HN -0.115 nan 8.300 nan 0.000 0.445 73 T N 7.630 121.615 114.554 -0.948 0.000 2.833 73 T HA 0.385 4.735 4.350 -0.000 0.000 0.297 73 T C -2.885 171.158 174.700 -1.095 0.000 1.015 73 T CA -1.318 60.316 62.100 -0.776 0.000 0.963 73 T CB 1.472 70.091 68.868 -0.414 0.000 0.955 73 T HN 0.312 nan 8.240 nan 0.000 0.449 74 P HA 0.312 nan 4.420 nan 0.000 0.281 74 P C -0.831 176.285 177.300 -0.307 0.000 1.252 74 P CA -0.486 62.306 63.100 -0.513 0.000 0.778 74 P CB 0.796 32.352 31.700 -0.240 0.000 0.895 75 L N 4.318 125.394 121.223 -0.245 0.000 2.262 75 L HA 0.363 4.702 4.340 -0.000 0.000 0.288 75 L C 0.797 177.654 176.870 -0.022 0.000 1.035 75 L CA -0.674 54.088 54.840 -0.129 0.000 0.820 75 L CB 0.653 42.621 42.059 -0.152 0.000 1.204 75 L HN 0.195 nan 8.230 nan 0.000 0.424 76 M N 2.357 121.988 119.600 0.052 0.000 2.291 76 M HA 0.444 4.924 4.480 -0.000 0.000 0.324 76 M C 0.360 176.824 176.300 0.273 0.000 1.148 76 M CA -0.314 55.081 55.300 0.159 0.000 1.104 76 M CB 1.199 33.911 32.600 0.188 0.000 1.483 76 M HN 0.570 nan 8.290 nan 0.000 0.467 77 T N -2.001 112.724 114.554 0.286 0.000 2.906 77 T HA 0.534 4.884 4.350 -0.000 0.000 0.295 77 T C -0.782 173.945 174.700 0.044 0.000 1.061 77 T CA -0.876 61.327 62.100 0.172 0.000 1.000 77 T CB 1.879 70.787 68.868 0.067 0.000 1.103 77 T HN 0.771 nan 8.240 nan 0.000 0.486 78 C N 2.948 121.998 119.300 -0.415 0.000 2.319 78 C HA 0.558 5.018 4.460 -0.000 0.000 0.335 78 C C -0.117 174.774 174.990 -0.164 0.000 1.274 78 C CA -0.880 57.773 59.018 -0.608 0.000 1.806 78 C CB -0.961 25.977 27.740 -1.337 0.000 2.329 78 C HN 0.949 nan 8.230 nan 0.000 0.524 79 Y N 6.320 126.561 120.300 -0.100 0.000 2.480 79 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 79 Y C 0.271 176.157 175.900 -0.023 0.000 1.031 79 Y CA -0.181 57.930 58.100 0.019 0.000 1.295 79 Y CB 0.408 38.901 38.460 0.055 0.000 1.162 79 Y HN 0.592 nan 8.280 nan 0.000 0.523 80 L N 6.656 127.997 121.223 0.195 0.000 2.367 80 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 80 L C 0.356 177.391 176.870 0.275 0.000 1.129 80 L CA -0.043 54.887 54.840 0.149 0.000 0.839 80 L CB 0.591 42.679 42.059 0.049 0.000 1.133 80 L HN 0.708 nan 8.230 nan 0.000 0.453 81 T N -2.645 112.003 114.554 0.158 0.000 2.841 81 T HA 0.265 4.615 4.350 -0.000 0.000 0.296 81 T C 0.300 175.046 174.700 0.076 0.000 1.166 81 T CA -0.813 61.362 62.100 0.124 0.000 1.007 81 T CB 1.860 70.763 68.868 0.058 0.000 1.253 81 T HN 0.393 nan 8.240 nan 0.000 0.511 82 D N 0.899 121.339 120.400 0.067 0.000 2.144 82 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 82 D C 2.235 178.557 176.300 0.037 0.000 0.984 82 D CA 2.023 56.053 54.000 0.049 0.000 0.834 82 D CB -0.159 40.669 40.800 0.046 0.000 0.955 82 D HN 0.677 nan 8.370 nan 0.000 0.465 83 S N -0.353 115.367 115.700 0.034 0.000 2.527 83 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 83 S C 0.841 175.458 174.600 0.027 0.000 0.985 83 S CA -0.465 57.751 58.200 0.027 0.000 0.921 83 S CB -0.238 62.975 63.200 0.022 0.000 0.772 83 S HN 0.139 nan 8.310 nan 0.000 0.529 84 L N 3.674 124.915 121.223 0.031 0.000 2.559 84 L HA 0.258 4.598 4.340 -0.000 0.000 0.274 84 L C -0.139 176.752 176.870 0.035 0.000 1.205 84 L CA 0.293 55.153 54.840 0.034 0.000 0.907 84 L CB -0.013 42.066 42.059 0.032 0.000 1.153 84 L HN 0.110 nan 8.230 nan 0.000 0.490 85 D N 7.204 127.630 120.400 0.043 0.000 2.343 85 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 85 D C -1.781 174.549 176.300 0.049 0.000 1.187 85 D CA -1.919 52.107 54.000 0.043 0.000 0.875 85 D CB 1.626 42.454 40.800 0.047 0.000 1.136 85 D HN 0.403 nan 8.370 nan 0.000 0.469 86 P HA -0.113 nan 4.420 nan 0.000 0.219 86 P C 0.809 178.142 177.300 0.057 0.000 1.146 86 P CA 0.757 63.880 63.100 0.037 0.000 0.808 86 P CB 0.323 32.036 31.700 0.022 0.000 0.779 87 N N -0.334 118.400 118.700 0.057 0.000 2.244 87 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 87 N C 1.742 177.307 175.510 0.093 0.000 1.016 87 N CA 1.054 54.144 53.050 0.066 0.000 0.866 87 N CB -0.586 37.931 38.487 0.051 0.000 0.980 87 N HN 0.250 nan 8.380 nan 0.000 0.430 88 E N 0.822 121.085 120.200 0.104 0.000 2.047 88 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 88 E C 1.856 178.604 176.600 0.247 0.000 0.987 88 E CA 0.523 57.012 56.400 0.149 0.000 0.799 88 E CB -0.361 29.423 29.700 0.140 0.000 0.752 88 E HN 0.138 nan 8.360 nan 0.000 0.449 89 L N 1.306 122.661 121.223 0.221 0.000 2.012 89 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 89 L C 2.317 179.371 176.870 0.307 0.000 1.073 89 L CA 2.373 57.373 54.840 0.267 0.000 0.748 89 L CB -0.710 41.396 42.059 0.079 0.000 0.891 89 L HN 0.323 nan 8.230 nan 0.000 0.431 90 E N -0.722 119.595 120.200 0.195 0.000 2.077 90 E HA -0.308 4.042 4.350 -0.000 0.000 0.193 90 E C 2.435 179.171 176.600 0.227 0.000 0.989 90 E CA 1.269 57.792 56.400 0.205 0.000 0.800 90 E CB -0.158 29.619 29.700 0.128 0.000 0.746 90 E HN 0.446 nan 8.360 nan 0.000 0.452 91 R N -0.303 120.295 120.500 0.164 0.000 2.083 91 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 91 R C 2.394 178.743 176.300 0.081 0.000 1.137 91 R CA 1.732 57.894 56.100 0.103 0.000 0.951 91 R CB -0.598 29.743 30.300 0.069 0.000 0.851 91 R HN 0.269 nan 8.270 nan 0.000 0.434 92 G N -0.027 108.844 108.800 0.118 0.000 2.418 92 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 92 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 92 G C 1.232 176.179 174.900 0.078 0.000 1.158 92 G CA 0.615 45.653 45.100 -0.102 0.000 0.771 92 G HN 0.386 nan 8.290 nan 0.000 0.545 93 F N 2.287 122.335 119.950 0.164 0.000 2.102 93 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 93 F C 2.410 178.241 175.800 0.052 0.000 1.105 93 F CA 1.637 59.718 58.000 0.135 0.000 1.239 93 F CB -0.271 38.812 39.000 0.139 0.000 0.991 93 F HN 0.052 nan 8.300 nan 0.000 0.474 94 N N 0.707 119.428 118.700 0.035 0.000 2.149 94 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 94 N C 1.495 176.928 175.510 -0.129 0.000 1.019 94 N CA 1.631 54.630 53.050 -0.086 0.000 0.857 94 N CB -0.489 38.011 38.487 0.022 0.000 0.997 94 N HN 0.522 nan 8.380 nan 0.000 0.426 95 E N -0.561 119.581 120.200 -0.096 0.000 2.502 95 E HA 0.132 4.482 4.350 -0.000 0.000 0.194 95 E C 0.750 177.270 176.600 -0.133 0.000 1.062 95 E CA 0.218 56.554 56.400 -0.106 0.000 0.867 95 E CB 0.064 29.705 29.700 -0.098 0.000 0.888 95 E HN 0.396 nan 8.360 nan 0.000 0.510 96 G N 0.733 109.435 108.800 -0.164 0.000 2.159 96 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 96 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 96 G C 0.999 175.832 174.900 -0.113 0.000 0.977 96 G CA 0.458 45.467 45.100 -0.152 0.000 0.652 96 G HN 0.244 nan 8.290 nan 0.000 0.531 97 V N -0.349 119.475 119.914 -0.151 0.000 2.273 97 V HA 0.232 4.352 4.120 -0.000 0.000 0.242 97 V C 1.450 177.479 176.094 -0.109 0.000 1.035 97 V CA 1.503 63.672 62.300 -0.217 0.000 1.013 97 V CB -0.345 31.223 31.823 -0.426 0.000 0.652 97 V HN 0.338 nan 8.190 nan 0.000 0.452 98 F N 0.485 120.493 119.950 0.097 0.000 2.404 98 F HA 0.236 4.763 4.527 -0.000 0.000 0.358 98 F C 1.489 177.422 175.800 0.221 0.000 1.120 98 F CA -0.443 57.650 58.000 0.154 0.000 1.144 98 F CB 1.195 40.307 39.000 0.187 0.000 1.133 98 F HN -0.113 nan 8.300 nan 0.000 0.495 99 T N 2.264 117.044 114.554 0.377 0.000 2.942 99 T HA 0.186 4.536 4.350 -0.000 0.000 0.265 99 T C 0.619 175.583 174.700 0.439 0.000 1.062 99 T CA 0.982 63.299 62.100 0.361 0.000 1.139 99 T CB 0.111 69.126 68.868 0.246 0.000 0.883 99 T HN 0.658 nan 8.240 nan 0.000 0.468 100 A N -0.330 122.693 122.820 0.338 0.000 2.581 100 A HA 0.861 5.181 4.320 -0.000 0.000 0.290 100 A C -1.296 176.324 177.584 0.060 0.000 1.119 100 A CA -0.435 51.728 52.037 0.210 0.000 0.670 100 A CB 0.731 19.896 19.000 0.275 0.000 1.280 100 A HN 0.343 nan 8.150 nan 0.000 0.425 104 Y N 4.310 124.522 120.300 -0.146 0.000 2.326 104 Y HA 0.616 5.166 4.550 -0.000 0.000 0.324 104 Y C -1.715 174.170 175.900 -0.025 0.000 1.291 104 Y CA -1.673 56.355 58.100 -0.121 0.000 1.348 104 Y CB 0.472 38.823 38.460 -0.182 0.000 1.294 104 Y HN 0.467 nan 8.280 nan 0.000 0.525 105 P HA -0.000 nan 4.420 nan 0.000 0.264 105 P C -1.001 176.391 177.300 0.155 0.000 1.183 105 P CA 0.087 63.260 63.100 0.122 0.000 0.763 105 P CB 0.340 32.075 31.700 0.058 0.000 0.807 106 A N 3.220 126.142 122.820 0.170 0.000 2.425 106 A HA 0.298 4.618 4.320 -0.000 0.000 0.242 106 A C 0.389 178.061 177.584 0.147 0.000 1.077 106 A CA 0.313 52.442 52.037 0.155 0.000 0.781 106 A CB -0.169 18.920 19.000 0.148 0.000 1.020 106 A HN 0.636 nan 8.150 nan 0.000 0.494 107 N N 0.238 119.012 118.700 0.123 0.000 2.578 107 N HA 0.326 5.065 4.740 -0.000 0.000 0.282 107 N C 0.251 175.805 175.510 0.072 0.000 1.119 107 N CA 0.206 53.318 53.050 0.103 0.000 0.948 107 N CB 1.800 40.339 38.487 0.086 0.000 1.546 107 N HN 0.605 nan 8.380 nan 0.000 0.525 108 A N 1.925 124.777 122.820 0.053 0.000 2.070 108 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 108 A C 1.605 179.202 177.584 0.021 0.000 1.159 108 A CA 2.275 54.329 52.037 0.029 0.000 0.656 108 A CB -0.470 18.532 19.000 0.004 0.000 0.800 108 A HN 0.752 nan 8.150 nan 0.000 0.453 109 T N -3.681 110.886 114.554 0.021 0.000 3.086 109 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 109 T C 0.503 175.208 174.700 0.008 0.000 1.074 109 T CA 0.284 62.390 62.100 0.009 0.000 0.988 109 T CB -0.514 68.356 68.868 0.002 0.000 0.988 109 T HN 0.099 nan 8.240 nan 0.000 0.530 110 V N 2.968 122.896 119.914 0.024 0.000 2.843 110 V HA 0.207 4.327 4.120 -0.000 0.000 0.305 110 V C 0.481 176.588 176.094 0.022 0.000 1.065 110 V CA -0.763 61.551 62.300 0.024 0.000 1.116 110 V CB 0.645 32.503 31.823 0.059 0.000 0.968 110 V HN 0.540 nan 8.190 nan 0.000 0.487 111 N N 3.266 121.969 118.700 0.006 0.000 2.492 111 N HA -0.030 4.710 4.740 -0.000 0.000 0.262 111 N C 1.383 176.931 175.510 0.062 0.000 1.202 111 N CA 0.810 53.873 53.050 0.022 0.000 0.926 111 N CB 1.413 39.899 38.487 -0.003 0.000 1.078 111 N HN 0.908 nan 8.380 nan 0.000 0.454 112 S N 1.272 117.002 115.700 0.050 0.000 2.465 112 S HA -0.167 4.303 4.470 -0.000 0.000 0.241 112 S C 1.700 176.327 174.600 0.045 0.000 1.000 112 S CA 1.405 59.634 58.200 0.048 0.000 0.964 112 S CB -0.300 62.921 63.200 0.035 0.000 0.763 112 S HN 0.625 nan 8.310 nan 0.000 0.512 113 S N -0.188 115.553 115.700 0.068 0.000 2.527 113 S HA 0.112 4.582 4.470 -0.000 0.000 0.222 113 S C 1.152 175.686 174.600 -0.110 0.000 0.985 113 S CA 0.427 58.643 58.200 0.025 0.000 0.921 113 S CB -0.481 62.776 63.200 0.095 0.000 0.772 113 S HN 0.718 nan 8.310 nan 0.000 0.529 114 H N 0.184 119.178 119.070 -0.126 0.000 3.170 114 H HA 0.556 5.112 4.556 -0.000 0.000 0.264 114 H C 0.870 176.061 175.328 -0.229 0.000 1.113 114 H CA 0.286 56.190 56.048 -0.240 0.000 1.194 114 H CB 1.325 30.981 29.762 -0.176 0.000 1.553 114 H HN 0.542 nan 8.280 nan 0.000 0.538 115 G N -0.743 108.086 108.800 0.048 0.000 2.428 115 G HA2 0.373 4.333 3.960 -0.000 0.000 0.304 115 G HA3 0.373 4.333 3.960 -0.000 0.000 0.304 115 G C -1.767 173.225 174.900 0.153 0.000 1.303 115 G CA -0.574 44.631 45.100 0.175 0.000 0.825 115 G HN -0.027 nan 8.290 nan 0.000 0.484 116 V N 1.068 121.087 119.914 0.175 0.000 2.435 116 V HA 0.449 4.569 4.120 -0.000 0.000 0.290 116 V C 1.525 177.684 176.094 0.108 0.000 1.030 116 V CA 0.388 62.765 62.300 0.130 0.000 0.881 116 V CB 1.202 33.106 31.823 0.136 0.000 0.983 116 V HN 1.162 nan 8.190 nan 0.000 0.445 117 T N 0.300 114.903 114.554 0.081 0.000 2.937 117 T HA 0.078 4.428 4.350 -0.000 0.000 0.260 117 T C 0.686 175.429 174.700 0.072 0.000 1.051 117 T CA 0.738 62.879 62.100 0.069 0.000 1.141 117 T CB 0.110 69.006 68.868 0.047 0.000 0.879 117 T HN 0.852 nan 8.240 nan 0.000 0.459 118 S N -0.796 114.943 115.700 0.066 0.000 2.547 118 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 118 S C 0.530 175.160 174.600 0.050 0.000 1.150 118 S CA -0.569 57.668 58.200 0.062 0.000 0.850 118 S CB 1.693 64.920 63.200 0.045 0.000 1.118 118 S HN -0.087 nan 8.310 nan 0.000 0.461 119 V N 1.335 121.274 119.914 0.041 0.000 2.407 119 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 119 V C 2.362 178.460 176.094 0.008 0.000 1.055 119 V CA 2.496 64.809 62.300 0.022 0.000 1.049 119 V CB -1.042 30.777 31.823 -0.005 0.000 0.662 119 V HN 1.070 nan 8.190 nan 0.000 0.455 120 D N 0.354 120.756 120.400 0.003 0.000 2.182 120 D HA -0.170 4.469 4.640 -0.000 0.000 0.201 120 D C 2.038 178.342 176.300 0.006 0.000 0.986 120 D CA 1.393 55.392 54.000 -0.001 0.000 0.847 120 D CB -0.095 40.704 40.800 -0.002 0.000 0.942 120 D HN 0.425 nan 8.370 nan 0.000 0.467 121 A N 0.059 122.888 122.820 0.016 0.000 2.119 121 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 121 A C 1.853 179.449 177.584 0.020 0.000 1.153 121 A CA 0.901 52.949 52.037 0.019 0.000 0.692 121 A CB -0.655 18.360 19.000 0.026 0.000 0.799 121 A HN 0.522 nan 8.150 nan 0.000 0.458 122 I N -5.440 115.142 120.570 0.020 0.000 3.816 122 I HA 0.259 4.429 4.170 -0.000 0.000 0.334 122 I C 1.147 177.267 176.117 0.006 0.000 1.551 122 I CA -0.289 61.022 61.300 0.018 0.000 1.153 122 I CB 0.328 38.344 38.000 0.028 0.000 1.197 122 I HN -0.107 nan 8.210 nan 0.000 0.439 123 M N 1.382 120.983 119.600 0.002 0.000 2.159 123 M HA 0.027 4.507 4.480 -0.000 0.000 0.263 123 M C -0.351 175.945 176.300 -0.007 0.000 1.063 123 M CA 1.635 56.932 55.300 -0.006 0.000 1.110 123 M CB -2.095 30.500 32.600 -0.008 0.000 1.374 123 M HN 0.211 nan 8.290 nan 0.000 0.411 124 P HA -0.134 nan 4.420 nan 0.000 0.215 124 P C 2.002 179.298 177.300 -0.005 0.000 1.157 124 P CA 1.137 64.237 63.100 -0.002 0.000 0.874 124 P CB -0.120 31.583 31.700 0.005 0.000 0.790 125 V N -0.742 119.170 119.914 -0.004 0.000 2.358 125 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 125 V C 2.205 178.282 176.094 -0.029 0.000 1.047 125 V CA 1.546 63.839 62.300 -0.011 0.000 1.035 125 V CB -1.054 30.766 31.823 -0.005 0.000 0.658 125 V HN -0.024 nan 8.190 nan 0.000 0.452 126 L N -0.342 120.864 121.223 -0.027 0.000 2.046 126 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 126 L C 2.556 179.399 176.870 -0.044 0.000 1.077 126 L CA 2.070 56.887 54.840 -0.039 0.000 0.747 126 L CB -0.745 41.297 42.059 -0.030 0.000 0.896 126 L HN 0.376 nan 8.230 nan 0.000 0.432 127 E N -0.131 120.050 120.200 -0.032 0.000 2.085 127 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 127 E C 2.240 178.818 176.600 -0.038 0.000 0.994 127 E CA 1.175 57.556 56.400 -0.031 0.000 0.801 127 E CB -0.072 29.616 29.700 -0.020 0.000 0.743 127 E HN 0.210 nan 8.360 nan 0.000 0.453 128 R N 0.899 121.377 120.500 -0.036 0.000 2.081 128 R HA -0.083 4.256 4.340 -0.000 0.000 0.235 128 R C 2.097 178.350 176.300 -0.079 0.000 1.131 128 R CA 1.556 57.633 56.100 -0.039 0.000 0.960 128 R CB -0.267 30.020 30.300 -0.022 0.000 0.856 128 R HN 0.155 nan 8.270 nan 0.000 0.436 129 M N 0.001 119.536 119.600 -0.107 0.000 2.080 129 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 129 M C 2.257 178.456 176.300 -0.167 0.000 1.068 129 M CA 2.138 57.328 55.300 -0.183 0.000 1.109 129 M CB -0.486 32.015 32.600 -0.165 0.000 1.342 129 M HN 0.301 nan 8.290 nan 0.000 0.405 130 E N 1.021 121.157 120.200 -0.107 0.000 2.058 130 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 130 E C 2.001 178.556 176.600 -0.074 0.000 0.997 130 E CA 1.708 58.058 56.400 -0.084 0.000 0.801 130 E CB -0.042 29.624 29.700 -0.056 0.000 0.746 130 E HN 0.392 nan 8.360 nan 0.000 0.450 131 K N 0.668 121.033 120.400 -0.059 0.000 2.044 131 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 131 K C 2.273 178.854 176.600 -0.031 0.000 1.049 131 K CA 2.103 58.368 56.287 -0.037 0.000 0.927 131 K CB -0.346 32.141 32.500 -0.022 0.000 0.713 131 K HN 0.413 nan 8.250 nan 0.000 0.443 132 I N -3.790 116.746 120.570 -0.057 0.000 3.728 132 I HA 0.281 4.451 4.170 -0.000 0.000 0.307 132 I C 0.732 176.834 176.117 -0.024 0.000 1.276 132 I CA 0.563 61.858 61.300 -0.008 0.000 1.285 132 I CB 0.263 38.272 38.000 0.016 0.000 1.038 132 I HN 0.322 nan 8.210 nan 0.000 0.445 133 G N 2.591 111.315 108.800 -0.127 0.000 2.149 133 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.235 133 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.235 133 G C 0.040 174.793 174.900 -0.244 0.000 1.018 133 G CA 0.369 45.399 45.100 -0.116 0.000 0.728 133 G HN 0.565 nan 8.290 nan 0.000 0.508 134 M N 1.565 120.832 119.600 -0.556 0.000 2.146 134 M HA 0.496 4.976 4.480 -0.000 0.000 0.357 134 M C -2.017 174.099 176.300 -0.307 0.000 1.261 134 M CA -2.148 52.710 55.300 -0.737 0.000 1.106 134 M CB 1.183 33.125 32.600 -1.097 0.000 1.612 134 M HN 0.008 nan 8.290 nan 0.000 0.470 135 P HA 0.162 nan 4.420 nan 0.000 0.275 135 P C -1.319 175.938 177.300 -0.072 0.000 1.227 135 P CA -0.439 62.587 63.100 -0.124 0.000 0.781 135 P CB 0.696 32.283 31.700 -0.187 0.000 0.906 136 L N 4.281 125.473 121.223 -0.052 0.000 2.275 136 L HA 0.365 4.705 4.340 -0.000 0.000 0.288 136 L C -0.845 176.008 176.870 -0.027 0.000 1.046 136 L CA -0.316 54.495 54.840 -0.048 0.000 0.805 136 L CB 0.287 42.317 42.059 -0.049 0.000 1.193 136 L HN 0.195 nan 8.230 nan 0.000 0.426 137 L N 6.132 127.324 121.223 -0.051 0.000 2.282 137 L HA 0.601 4.941 4.340 -0.000 0.000 0.288 137 L C -0.766 176.019 176.870 -0.142 0.000 1.033 137 L CA -0.903 53.897 54.840 -0.067 0.000 0.807 137 L CB 1.664 43.687 42.059 -0.059 0.000 1.209 137 L HN 0.304 nan 8.230 nan 0.000 0.423 138 V N 1.797 121.627 119.914 -0.139 0.000 2.444 138 V HA 0.172 4.292 4.120 -0.000 0.000 0.294 138 V C -0.325 175.634 176.094 -0.225 0.000 1.022 138 V CA -0.584 61.606 62.300 -0.184 0.000 0.850 138 V CB 1.534 33.257 31.823 -0.166 0.000 0.992 138 V HN 0.687 nan 8.190 nan 0.000 0.426 139 H N 3.821 122.683 119.070 -0.347 0.000 3.109 139 H HA 0.434 4.990 4.556 -0.000 0.000 0.266 139 H C 0.839 175.898 175.328 -0.449 0.000 1.334 139 H CA -0.134 55.781 56.048 -0.222 0.000 1.456 139 H CB 0.540 30.255 29.762 -0.078 0.000 1.587 139 H HN 0.788 nan 8.280 nan 0.000 0.500 140 G N 5.174 113.640 108.800 -0.556 0.000 2.915 140 G HA2 0.149 4.109 3.960 -0.000 0.000 0.298 140 G HA3 0.149 4.109 3.960 -0.000 0.000 0.298 140 G C -0.593 173.809 174.900 -0.829 0.000 0.837 140 G CA -0.453 43.675 45.100 -1.620 0.000 1.752 140 G HN 0.694 nan 8.290 nan 0.000 0.526 141 E N 0.463 120.383 120.200 -0.467 0.000 2.340 141 E HA 0.388 4.738 4.350 -0.000 0.000 0.273 141 E C -1.084 175.606 176.600 0.151 0.000 0.891 141 E CA -0.857 55.540 56.400 -0.005 0.000 0.757 141 E CB 3.018 32.785 29.700 0.112 0.000 1.231 141 E HN 0.106 nan 8.360 nan 0.000 0.439 142 V N 1.719 121.716 119.914 0.137 0.000 2.394 142 V HA 0.190 4.309 4.120 -0.000 0.000 0.282 142 V C 0.809 176.855 176.094 -0.080 0.000 1.031 142 V CA -0.344 61.944 62.300 -0.019 0.000 0.881 142 V CB 1.177 32.878 31.823 -0.204 0.000 0.982 142 V HN 0.911 nan 8.190 nan 0.000 0.451 143 T N -0.040 114.490 114.554 -0.040 0.000 3.243 143 T HA 0.297 4.647 4.350 -0.000 0.000 0.264 143 T C 0.321 175.099 174.700 0.129 0.000 1.000 143 T CA -0.305 61.819 62.100 0.040 0.000 0.901 143 T CB -0.813 68.090 68.868 0.059 0.000 1.083 143 T HN 0.704 nan 8.240 nan 0.000 0.559 144 H N 0.410 119.510 119.070 0.049 0.000 2.897 144 H HA 0.410 4.966 4.556 -0.000 0.000 0.347 144 H C 1.623 176.970 175.328 0.032 0.000 1.068 144 H CA -0.452 55.618 56.048 0.037 0.000 1.426 144 H CB 0.998 30.781 29.762 0.036 0.000 1.410 144 H HN 0.357 nan 8.280 nan 0.000 0.597 145 A N 2.600 125.511 122.820 0.152 0.000 2.019 145 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 145 A C 1.674 179.307 177.584 0.081 0.000 1.164 145 A CA 1.599 53.688 52.037 0.087 0.000 0.644 145 A CB -0.227 18.805 19.000 0.054 0.000 0.805 145 A HN 0.882 nan 8.150 nan 0.000 0.449 146 D N -0.670 119.789 120.400 0.098 0.000 2.328 146 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 146 D C 0.180 176.531 176.300 0.085 0.000 1.072 146 D CA -0.113 53.935 54.000 0.080 0.000 0.850 146 D CB -0.391 40.450 40.800 0.069 0.000 0.922 146 D HN 0.431 nan 8.370 nan 0.000 0.516 147 I N 1.363 121.987 120.570 0.092 0.000 2.321 147 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 147 I C 0.563 176.718 176.117 0.063 0.000 0.998 147 I CA -0.895 60.447 61.300 0.069 0.000 1.227 147 I CB 1.357 39.382 38.000 0.042 0.000 1.368 147 I HN -0.105 nan 8.210 nan 0.000 0.466 148 D N 5.798 126.244 120.400 0.076 0.000 2.488 148 D HA -0.058 4.581 4.640 -0.000 0.000 0.238 148 D C 1.170 177.515 176.300 0.075 0.000 1.138 148 D CA 0.301 54.361 54.000 0.100 0.000 0.873 148 D CB 1.221 42.106 40.800 0.142 0.000 1.183 148 D HN 0.615 nan 8.370 nan 0.000 0.458 149 I N 3.338 123.923 120.570 0.024 0.000 2.335 149 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 149 I C 1.387 177.373 176.117 -0.219 0.000 1.129 149 I CA 1.162 62.381 61.300 -0.135 0.000 1.402 149 I CB -0.016 37.824 38.000 -0.266 0.000 1.069 149 I HN 0.377 nan 8.210 nan 0.000 0.424 150 F N 0.584 120.547 119.950 0.022 0.000 2.558 150 F HA -0.100 4.426 4.527 -0.000 0.000 0.298 150 F C 1.783 177.571 175.800 -0.021 0.000 1.119 150 F CA 0.613 58.612 58.000 -0.001 0.000 1.451 150 F CB -0.313 38.695 39.000 0.013 0.000 1.091 150 F HN 0.116 nan 8.300 nan 0.000 0.563 151 D N -0.466 120.017 120.400 0.139 0.000 2.349 151 D HA 0.031 4.671 4.640 -0.000 0.000 0.215 151 D C 2.062 178.388 176.300 0.044 0.000 1.016 151 D CA 0.322 54.372 54.000 0.083 0.000 0.870 151 D CB -0.120 40.730 40.800 0.084 0.000 0.917 151 D HN 0.240 nan 8.370 nan 0.000 0.524 152 R N 0.554 121.067 120.500 0.021 0.000 2.115 152 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 152 R C 2.028 178.361 176.300 0.056 0.000 1.111 152 R CA 0.832 56.946 56.100 0.022 0.000 0.976 152 R CB 0.054 30.356 30.300 0.003 0.000 0.870 152 R HN 0.253 nan 8.270 nan 0.000 0.445 153 E N 0.875 121.095 120.200 0.033 0.000 2.028 153 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 153 E C 1.962 178.643 176.600 0.135 0.000 0.988 153 E CA 1.149 57.593 56.400 0.075 0.000 0.799 153 E CB -0.047 29.643 29.700 -0.017 0.000 0.755 153 E HN 0.321 nan 8.360 nan 0.000 0.447 154 A N 1.442 124.302 122.820 0.066 0.000 1.908 154 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 154 A C 2.175 179.793 177.584 0.056 0.000 1.181 154 A CA 1.360 53.434 52.037 0.061 0.000 0.627 154 A CB -0.494 18.531 19.000 0.042 0.000 0.818 154 A HN 0.146 nan 8.150 nan 0.000 0.445 155 R N -1.584 118.949 120.500 0.056 0.000 2.096 155 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 155 R C 1.903 178.215 176.300 0.020 0.000 1.127 155 R CA 1.362 57.477 56.100 0.025 0.000 0.968 155 R CB -1.141 29.165 30.300 0.009 0.000 0.861 155 R HN 0.662 nan 8.270 nan 0.000 0.440 156 F N 1.530 121.436 119.950 -0.074 0.000 2.134 156 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 156 F C 2.158 177.855 175.800 -0.171 0.000 1.097 156 F CA 1.210 59.145 58.000 -0.107 0.000 1.264 156 F CB -0.177 38.776 39.000 -0.078 0.000 1.001 156 F HN -0.146 nan 8.300 nan 0.000 0.479 157 I N 0.427 120.996 120.570 -0.002 0.000 2.163 157 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 157 I C 2.579 178.514 176.117 -0.303 0.000 1.085 157 I CA 2.112 63.258 61.300 -0.256 0.000 1.347 157 I CB -0.708 37.155 38.000 -0.228 0.000 1.044 157 I HN 0.325 nan 8.210 nan 0.000 0.408 158 E N 0.702 120.796 120.200 -0.177 0.000 2.076 158 E HA -0.150 4.199 4.350 -0.000 0.000 0.190 158 E C 2.138 178.643 176.600 -0.157 0.000 0.979 158 E CA 1.504 57.827 56.400 -0.129 0.000 0.807 158 E CB 0.098 29.760 29.700 -0.063 0.000 0.761 158 E HN 0.349 nan 8.360 nan 0.000 0.454 159 S N -0.444 115.138 115.700 -0.196 0.000 2.439 159 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 159 S C 1.690 176.117 174.600 -0.288 0.000 1.029 159 S CA 0.766 58.852 58.200 -0.190 0.000 0.946 159 S CB 0.723 63.831 63.200 -0.153 0.000 0.797 159 S HN 0.175 nan 8.310 nan 0.000 0.504 160 V N -0.130 119.471 119.914 -0.522 0.000 3.161 160 V HA 0.209 4.329 4.120 -0.000 0.000 0.221 160 V C 1.820 177.548 176.094 -0.610 0.000 1.296 160 V CA 0.502 62.400 62.300 -0.671 0.000 1.306 160 V CB -0.489 30.612 31.823 -1.203 0.000 1.171 160 V HN 0.293 nan 8.190 nan 0.000 0.513 161 M N 1.215 120.351 119.600 -0.774 0.000 2.065 161 M HA -0.159 4.321 4.480 -0.000 0.000 0.259 161 M C 1.984 178.165 176.300 -0.199 0.000 1.069 161 M CA 2.390 57.429 55.300 -0.434 0.000 1.110 161 M CB -0.451 31.879 32.600 -0.451 0.000 1.328 161 M HN 0.368 nan 8.290 nan 0.000 0.405 162 E N -0.469 119.624 120.200 -0.178 0.000 2.051 162 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 162 E C -0.749 175.834 176.600 -0.028 0.000 0.991 162 E CA 1.751 58.154 56.400 0.005 0.000 0.799 162 E CB -1.524 28.201 29.700 0.040 0.000 0.748 162 E HN 0.337 nan 8.360 nan 0.000 0.449 163 P HA -0.133 nan 4.420 nan 0.000 0.215 163 P C 1.509 178.770 177.300 -0.065 0.000 1.153 163 P CA 0.956 64.014 63.100 -0.070 0.000 0.853 163 P CB -0.103 31.540 31.700 -0.094 0.000 0.788 164 L N -0.088 121.078 121.223 -0.095 0.000 2.017 164 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 164 L C 2.231 179.079 176.870 -0.037 0.000 1.073 164 L CA 1.902 56.698 54.840 -0.073 0.000 0.745 164 L CB -0.867 41.133 42.059 -0.098 0.000 0.894 164 L HN -0.197 nan 8.230 nan 0.000 0.432 165 R N -1.111 119.379 120.500 -0.017 0.000 2.148 165 R HA -0.078 4.261 4.340 -0.000 0.000 0.223 165 R C 2.194 178.498 176.300 0.007 0.000 1.088 165 R CA 1.210 57.317 56.100 0.011 0.000 0.985 165 R CB -0.271 30.062 30.300 0.054 0.000 0.880 165 R HN 0.573 nan 8.270 nan 0.000 0.451 166 Q N -0.047 119.755 119.800 0.003 0.000 2.172 166 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 166 Q C 2.133 178.127 176.000 -0.009 0.000 0.964 166 Q CA 0.841 56.643 55.803 -0.001 0.000 0.855 166 Q CB 0.048 28.786 28.738 -0.000 0.000 0.918 166 Q HN 0.201 nan 8.270 nan 0.000 0.444 167 R N 0.402 120.892 120.500 -0.017 0.000 2.075 167 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 167 R C 0.241 176.531 176.300 -0.018 0.000 1.114 167 R CA 0.715 56.804 56.100 -0.019 0.000 0.972 167 R CB 0.261 30.546 30.300 -0.025 0.000 0.869 167 R HN 0.171 nan 8.270 nan 0.000 0.437 168 L N 1.718 122.930 121.223 -0.019 0.000 2.387 168 L HA 0.208 4.548 4.340 -0.000 0.000 0.259 168 L C 1.080 177.940 176.870 -0.017 0.000 1.050 168 L CA -0.353 54.474 54.840 -0.020 0.000 0.922 168 L CB 1.701 43.745 42.059 -0.026 0.000 1.280 168 L HN 0.159 nan 8.230 nan 0.000 0.449 169 T N -2.668 111.877 114.554 -0.015 0.000 3.072 169 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 169 T C 1.429 176.120 174.700 -0.015 0.000 1.127 169 T CA 0.923 63.017 62.100 -0.011 0.000 1.107 169 T CB 0.259 69.120 68.868 -0.010 0.000 0.910 169 T HN 0.506 nan 8.240 nan 0.000 0.513 170 A N 0.215 123.021 122.820 -0.023 0.000 2.308 170 A HA 0.559 4.879 4.320 -0.000 0.000 0.217 170 A C 0.738 178.296 177.584 -0.042 0.000 1.216 170 A CA -0.496 51.522 52.037 -0.032 0.000 0.864 170 A CB -0.243 18.736 19.000 -0.035 0.000 0.902 170 A HN 0.490 nan 8.150 nan 0.000 0.499 171 L N 1.120 122.322 121.223 -0.035 0.000 2.410 171 L HA 0.217 4.557 4.340 -0.000 0.000 0.273 171 L C -0.054 176.802 176.870 -0.023 0.000 1.152 171 L CA 0.366 55.181 54.840 -0.041 0.000 0.855 171 L CB 0.380 42.419 42.059 -0.034 0.000 1.129 171 L HN 0.148 nan 8.230 nan 0.000 0.463 172 K N 4.370 124.744 120.400 -0.045 0.000 2.201 172 K HA 0.599 4.919 4.320 -0.000 0.000 0.278 172 K C -1.273 175.375 176.600 0.080 0.000 1.027 172 K CA -0.633 55.654 56.287 0.001 0.000 0.909 172 K CB 1.638 34.032 32.500 -0.177 0.000 1.062 172 K HN 0.414 nan 8.250 nan 0.000 0.465 173 V N 3.110 123.149 119.914 0.208 0.000 2.686 173 V HA 0.226 4.346 4.120 -0.000 0.000 0.306 173 V C -0.670 175.483 176.094 0.099 0.000 1.065 173 V CA -1.039 61.333 62.300 0.120 0.000 0.894 173 V CB 2.066 33.927 31.823 0.063 0.000 1.004 173 V HN 0.446 nan 8.190 nan 0.000 0.424 174 V N 4.737 124.668 119.914 0.029 0.000 2.350 174 V HA 0.368 4.488 4.120 -0.000 0.000 0.276 174 V C -0.186 175.914 176.094 0.009 0.000 1.028 174 V CA -0.335 61.923 62.300 -0.071 0.000 0.860 174 V CB 1.349 33.155 31.823 -0.029 0.000 0.990 174 V HN 0.793 nan 8.190 nan 0.000 0.453 175 F N 4.792 124.653 119.950 -0.148 0.000 2.494 175 F HA 0.250 4.777 4.527 -0.000 0.000 0.351 175 F C 1.019 176.686 175.800 -0.222 0.000 1.205 175 F CA -0.675 57.242 58.000 -0.140 0.000 1.125 175 F CB 0.332 39.294 39.000 -0.064 0.000 1.268 175 F HN 0.549 nan 8.300 nan 0.000 0.593 176 E N 4.186 124.394 120.200 0.012 0.000 2.404 176 E HA -0.047 4.303 4.350 -0.000 0.000 0.261 176 E C 0.183 176.507 176.600 -0.460 0.000 1.074 176 E CA -0.086 56.147 56.400 -0.279 0.000 0.917 176 E CB 0.229 29.677 29.700 -0.419 0.000 0.965 176 E HN 0.713 nan 8.360 nan 0.000 0.433 177 H N -1.171 117.806 119.070 -0.155 0.000 2.284 177 H HA -0.220 4.335 4.556 -0.000 0.000 0.322 177 H C 0.111 175.191 175.328 -0.413 0.000 0.973 177 H CA 0.456 56.341 56.048 -0.271 0.000 1.076 177 H CB -2.588 26.989 29.762 -0.310 0.000 1.596 177 H HN 0.452 nan 8.280 nan 0.000 0.361 178 I N -1.847 118.542 120.570 -0.302 0.000 2.754 178 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 178 I C 1.059 176.926 176.117 -0.417 0.000 1.166 178 I CA 0.367 61.373 61.300 -0.490 0.000 1.417 178 I CB 1.292 38.908 38.000 -0.641 0.000 1.382 178 I HN 0.551 nan 8.210 nan 0.000 0.588 179 T N -0.173 114.133 114.554 -0.413 0.000 3.087 179 T HA 0.215 4.565 4.350 -0.000 0.000 0.283 179 T C 0.456 175.044 174.700 -0.186 0.000 0.956 179 T CA 0.329 62.219 62.100 -0.350 0.000 0.894 179 T CB -0.339 68.255 68.868 -0.457 0.000 1.160 179 T HN 0.920 nan 8.240 nan 0.000 0.532 180 T N -1.150 113.289 114.554 -0.192 0.000 2.906 180 T HA 0.518 4.868 4.350 -0.000 0.000 0.295 180 T C 0.738 175.485 174.700 0.079 0.000 1.061 180 T CA -0.860 61.173 62.100 -0.112 0.000 1.000 180 T CB 2.824 71.543 68.868 -0.248 0.000 1.103 180 T HN 0.017 nan 8.240 nan 0.000 0.486 181 K N 0.733 121.357 120.400 0.374 0.000 2.097 181 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 181 K C 1.068 177.722 176.600 0.091 0.000 1.049 181 K CA 2.160 58.542 56.287 0.157 0.000 0.933 181 K CB -0.445 32.110 32.500 0.092 0.000 0.717 181 K HN 0.705 nan 8.250 nan 0.000 0.442 182 D N 0.386 120.858 120.400 0.120 0.000 2.116 182 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 182 D C 1.812 178.160 176.300 0.080 0.000 0.998 182 D CA 1.826 55.879 54.000 0.089 0.000 0.836 182 D CB -0.113 40.734 40.800 0.078 0.000 0.951 182 D HN 0.386 nan 8.370 nan 0.000 0.449 183 A N 0.607 123.423 122.820 -0.006 0.000 1.929 183 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 183 A C 2.236 179.776 177.584 -0.073 0.000 1.176 183 A CA 1.589 53.577 52.037 -0.082 0.000 0.628 183 A CB -0.836 17.839 19.000 -0.543 0.000 0.816 183 A HN 0.224 nan 8.150 nan 0.000 0.444 184 A N 0.419 123.176 122.820 -0.105 0.000 1.883 184 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 184 A C 1.770 179.283 177.584 -0.118 0.000 1.186 184 A CA 2.011 53.973 52.037 -0.125 0.000 0.624 184 A CB -0.636 18.299 19.000 -0.108 0.000 0.822 184 A HN 0.450 nan 8.150 nan 0.000 0.444 185 D N -1.730 118.643 120.400 -0.045 0.000 2.097 185 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 185 D C 1.712 178.009 176.300 -0.005 0.000 0.989 185 D CA 1.572 55.549 54.000 -0.039 0.000 0.827 185 D CB -0.553 40.253 40.800 0.010 0.000 0.966 185 D HN 0.580 nan 8.370 nan 0.000 0.456 186 Y N 1.469 121.753 120.300 -0.027 0.000 2.128 186 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 186 Y C 2.261 178.169 175.900 0.013 0.000 1.154 186 Y CA 1.305 59.421 58.100 0.027 0.000 1.149 186 Y CB -0.324 38.210 38.460 0.123 0.000 0.976 186 Y HN -0.192 nan 8.280 nan 0.000 0.505 187 V N 0.667 120.614 119.914 0.055 0.000 2.379 187 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 187 V C 2.505 178.469 176.094 -0.217 0.000 1.044 187 V CA 2.081 64.366 62.300 -0.025 0.000 1.036 187 V CB -0.697 31.142 31.823 0.027 0.000 0.664 187 V HN 0.337 nan 8.190 nan 0.000 0.453 188 R N 0.168 120.392 120.500 -0.459 0.000 2.117 188 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 188 R C 1.384 177.510 176.300 -0.290 0.000 1.143 188 R CA 2.004 57.672 56.100 -0.719 0.000 0.968 188 R CB -0.181 29.779 30.300 -0.567 0.000 0.863 188 R HN 0.476 nan 8.270 nan 0.000 0.444 189 D N -0.592 119.687 120.400 -0.201 0.000 2.349 189 D HA 0.113 4.753 4.640 -0.000 0.000 0.214 189 D C 0.478 176.691 176.300 -0.146 0.000 1.063 189 D CA 0.334 54.252 54.000 -0.137 0.000 0.847 189 D CB 0.533 41.259 40.800 -0.124 0.000 0.933 189 D HN 0.329 nan 8.370 nan 0.000 0.513 190 G N 0.603 109.308 108.800 -0.158 0.000 2.563 190 G HA2 0.282 4.242 3.960 -0.000 0.000 0.283 190 G HA3 0.282 4.242 3.960 -0.000 0.000 0.283 190 G C 0.467 175.360 174.900 -0.012 0.000 1.309 190 G CA -0.438 44.576 45.100 -0.143 0.000 1.022 190 G HN 0.181 nan 8.290 nan 0.000 0.501 191 N N -2.032 116.669 118.700 0.002 0.000 2.643 191 N HA 0.226 4.966 4.740 -0.000 0.000 0.305 191 N C 0.635 176.193 175.510 0.080 0.000 1.283 191 N CA -0.590 52.481 53.050 0.035 0.000 0.946 191 N CB 0.451 38.946 38.487 0.013 0.000 1.149 191 N HN 0.364 nan 8.380 nan 0.000 0.600 192 E N -0.716 119.526 120.200 0.069 0.000 2.409 192 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 192 E C 0.794 177.495 176.600 0.168 0.000 1.024 192 E CA 0.932 57.389 56.400 0.095 0.000 0.861 192 E CB -0.311 29.409 29.700 0.033 0.000 0.788 192 E HN 0.493 nan 8.360 nan 0.000 0.521 193 R N 0.053 120.637 120.500 0.140 0.000 2.317 193 R HA 0.235 4.574 4.340 -0.000 0.000 0.208 193 R C -0.255 176.240 176.300 0.326 0.000 0.914 193 R CA -0.166 56.037 56.100 0.173 0.000 1.060 193 R CB 0.183 30.515 30.300 0.053 0.000 1.015 193 R HN 0.063 nan 8.270 nan 0.000 0.498 194 L N 0.229 121.614 121.223 0.270 0.000 2.356 194 L HA 0.666 5.006 4.340 -0.000 0.000 0.277 194 L C -1.026 175.824 176.870 -0.033 0.000 0.996 194 L CA -0.610 54.313 54.840 0.139 0.000 0.822 194 L CB 1.706 43.819 42.059 0.091 0.000 1.256 194 L HN 0.002 nan 8.230 nan 0.000 0.413 195 A N 3.562 126.181 122.820 -0.336 0.000 2.504 195 A HA 1.065 5.385 4.320 -0.000 0.000 0.285 195 A C -1.430 175.924 177.584 -0.384 0.000 1.261 195 A CA -0.129 51.579 52.037 -0.548 0.000 0.741 195 A CB 1.536 19.737 19.000 -1.332 0.000 1.327 195 A HN 1.381 nan 8.150 nan 0.000 0.441 196 A N -0.585 121.907 122.820 -0.548 0.000 2.594 196 A HA 0.828 5.147 4.320 -0.000 0.000 0.295 196 A C -0.347 176.849 177.584 -0.647 0.000 1.071 196 A CA 0.180 51.971 52.037 -0.409 0.000 0.685 196 A CB 1.021 19.893 19.000 -0.214 0.000 1.285 196 A HN 1.996 nan 8.150 nan 0.000 0.405 197 T N -0.820 113.507 114.554 -0.379 0.000 2.918 197 T HA 0.821 5.171 4.350 -0.000 0.000 0.286 197 T C -0.422 174.250 174.700 -0.046 0.000 1.026 197 T CA -0.545 61.417 62.100 -0.229 0.000 1.031 197 T CB 1.013 69.865 68.868 -0.027 0.000 1.046 197 T HN 0.565 nan 8.240 nan 0.000 0.479 198 I N 2.170 122.827 120.570 0.144 0.000 2.533 198 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 198 I C 0.704 177.076 176.117 0.425 0.000 1.056 198 I CA -1.031 60.411 61.300 0.237 0.000 1.057 198 I CB 2.591 40.745 38.000 0.257 0.000 1.240 198 I HN 0.956 nan 8.210 nan 0.000 0.423 199 T N 2.187 116.934 114.554 0.322 0.000 2.849 199 T HA 0.305 4.655 4.350 -0.000 0.000 0.284 199 T C -1.638 173.138 174.700 0.127 0.000 1.004 199 T CA -1.461 60.796 62.100 0.261 0.000 1.021 199 T CB 1.349 70.315 68.868 0.163 0.000 1.013 199 T HN 0.406 nan 8.240 nan 0.000 0.527 200 P HA -0.148 nan 4.420 nan 0.000 0.219 200 P C 1.658 178.812 177.300 -0.242 0.000 1.150 200 P CA 1.079 63.883 63.100 -0.493 0.000 0.814 200 P CB 0.040 31.303 31.700 -0.729 0.000 0.787 201 Q N 0.397 120.005 119.800 -0.319 0.000 2.119 201 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 201 Q C 1.657 177.618 176.000 -0.066 0.000 0.972 201 Q CA 1.705 57.462 55.803 -0.076 0.000 0.847 201 Q CB -1.663 26.987 28.738 -0.147 0.000 0.903 201 Q HN 0.407 nan 8.270 nan 0.000 0.433 202 H N 0.343 119.422 119.070 0.016 0.000 2.524 202 H HA 0.156 4.712 4.556 -0.000 0.000 0.282 202 H C 1.945 177.281 175.328 0.013 0.000 1.016 202 H CA 0.894 56.962 56.048 0.033 0.000 1.270 202 H CB 0.233 29.997 29.762 0.003 0.000 1.394 202 H HN 0.115 nan 8.280 nan 0.000 0.568 203 L N -0.712 120.551 121.223 0.066 0.000 2.162 203 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 203 L C 1.952 178.754 176.870 -0.113 0.000 1.086 203 L CA 0.802 55.634 54.840 -0.013 0.000 0.778 203 L CB -0.075 41.978 42.059 -0.010 0.000 0.928 203 L HN 0.329 nan 8.230 nan 0.000 0.446 204 M N -1.571 117.883 119.600 -0.244 0.000 2.388 204 M HA 0.092 4.571 4.480 -0.000 0.000 0.265 204 M C -0.109 175.742 176.300 -0.749 0.000 1.088 204 M CA 1.105 56.057 55.300 -0.581 0.000 1.134 204 M CB 0.428 32.457 32.600 -0.952 0.000 1.384 204 M HN -0.018 nan 8.290 nan 0.000 0.447 205 F N -0.435 119.458 119.950 -0.095 0.000 2.620 205 F HA 0.336 4.863 4.527 -0.000 0.000 0.320 205 F C -0.104 175.768 175.800 0.120 0.000 1.069 205 F CA -1.339 56.559 58.000 -0.168 0.000 0.953 205 F CB 1.422 40.320 39.000 -0.171 0.000 1.322 205 F HN 0.031 nan 8.300 nan 0.000 0.479 206 N N -0.955 118.108 118.700 0.605 0.000 3.038 206 N HA 0.363 5.103 4.740 -0.000 0.000 0.307 206 N C 0.270 175.988 175.510 0.346 0.000 1.441 206 N CA -1.082 52.201 53.050 0.387 0.000 0.772 206 N CB 0.820 39.476 38.487 0.283 0.000 1.651 206 N HN 0.565 nan 8.380 nan 0.000 0.593 207 R N -0.633 120.012 120.500 0.242 0.000 2.159 207 R HA -0.067 4.272 4.340 -0.000 0.000 0.237 207 R C 0.307 176.676 176.300 0.115 0.000 1.131 207 R CA 1.303 57.525 56.100 0.204 0.000 0.982 207 R CB -0.800 29.637 30.300 0.228 0.000 0.868 207 R HN 0.435 nan 8.270 nan 0.000 0.453 208 N N 1.156 119.881 118.700 0.042 0.000 2.149 208 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 208 N C 1.310 176.751 175.510 -0.115 0.000 1.019 208 N CA 1.532 54.536 53.050 -0.075 0.000 0.857 208 N CB -0.411 37.974 38.487 -0.169 0.000 0.997 208 N HN 0.534 nan 8.380 nan 0.000 0.426 209 H N -0.833 118.257 119.070 0.033 0.000 2.457 209 H HA 0.066 4.622 4.556 -0.000 0.000 0.294 209 H C 1.890 177.154 175.328 -0.105 0.000 1.064 209 H CA 1.005 57.019 56.048 -0.057 0.000 1.330 209 H CB 0.026 29.707 29.762 -0.134 0.000 1.395 209 H HN 0.191 nan 8.280 nan 0.000 0.541 210 M N -0.231 119.407 119.600 0.063 0.000 2.447 210 M HA 0.054 4.534 4.480 -0.000 0.000 0.264 210 M C 0.445 176.764 176.300 0.031 0.000 1.095 210 M CA 1.258 56.583 55.300 0.042 0.000 1.125 210 M CB 0.537 33.197 32.600 0.100 0.000 1.389 210 M HN 0.261 nan 8.290 nan 0.000 0.459 211 L N -1.388 119.849 121.223 0.024 0.000 3.076 211 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 211 L C -0.104 176.761 176.870 -0.008 0.000 1.152 211 L CA -0.448 54.401 54.840 0.015 0.000 0.996 211 L CB 1.236 43.317 42.059 0.037 0.000 1.453 211 L HN -0.188 nan 8.230 nan 0.000 0.571 212 V N 1.377 121.275 119.914 -0.026 0.000 2.461 212 V HA 0.504 4.624 4.120 -0.000 0.000 0.275 212 V C 1.209 177.286 176.094 -0.029 0.000 1.047 212 V CA 0.565 62.844 62.300 -0.035 0.000 0.955 212 V CB 0.636 32.423 31.823 -0.060 0.000 0.988 212 V HN 0.534 nan 8.190 nan 0.000 0.471 213 G N 3.386 112.173 108.800 -0.021 0.000 2.157 213 G HA2 0.158 4.118 3.960 -0.000 0.000 0.248 213 G HA3 0.158 4.118 3.960 -0.000 0.000 0.248 213 G C 0.560 175.452 174.900 -0.013 0.000 0.979 213 G CA -0.133 44.958 45.100 -0.016 0.000 0.650 213 G HN 2.112 nan 8.290 nan 0.000 0.529 214 G N -2.629 106.162 108.800 -0.014 0.000 2.333 214 G HA2 0.474 4.434 3.960 -0.000 0.000 0.330 214 G HA3 0.474 4.434 3.960 -0.000 0.000 0.330 214 G C -0.828 174.063 174.900 -0.015 0.000 1.465 214 G CA 0.220 45.312 45.100 -0.013 0.000 0.996 214 G HN 1.658 nan 8.290 nan 0.000 0.655 215 V N 0.970 120.872 119.914 -0.021 0.000 2.407 215 V HA 0.752 4.872 4.120 -0.000 0.000 0.278 215 V C 0.286 176.361 176.094 -0.031 0.000 1.037 215 V CA -0.702 61.582 62.300 -0.027 0.000 0.900 215 V CB 0.831 32.627 31.823 -0.045 0.000 0.983 215 V HN 0.666 nan 8.190 nan 0.000 0.459 216 R N 8.008 128.497 120.500 -0.019 0.000 2.332 216 R HA 0.346 4.686 4.340 -0.000 0.000 0.306 216 R C -1.921 174.370 176.300 -0.016 0.000 1.117 216 R CA -1.668 54.425 56.100 -0.013 0.000 1.108 216 R CB 1.213 31.507 30.300 -0.010 0.000 1.126 216 R HN 0.596 nan 8.270 nan 0.000 0.548 217 P HA -0.169 nan 4.420 nan 0.000 0.222 217 P C 0.479 177.717 177.300 -0.104 0.000 1.147 217 P CA 1.177 64.197 63.100 -0.132 0.000 0.790 217 P CB 0.226 31.765 31.700 -0.269 0.000 0.780 218 H N -0.807 118.308 119.070 0.074 0.000 2.559 218 H HA 0.144 4.700 4.556 -0.000 0.000 0.273 218 H C 1.789 177.183 175.328 0.110 0.000 1.000 218 H CA 0.654 56.762 56.048 0.100 0.000 1.195 218 H CB -0.135 29.677 29.762 0.083 0.000 1.368 218 H HN 0.241 nan 8.280 nan 0.000 0.592 219 L N -0.199 121.113 121.223 0.149 0.000 2.640 219 L HA 0.036 4.376 4.340 -0.000 0.000 0.230 219 L C 0.271 177.201 176.870 0.100 0.000 1.123 219 L CA -0.232 54.666 54.840 0.095 0.000 0.900 219 L CB 0.088 42.136 42.059 -0.018 0.000 1.146 219 L HN 0.088 nan 8.230 nan 0.000 0.484 220 Y N 2.262 122.556 120.300 -0.010 0.000 2.436 220 Y HA 0.304 4.854 4.550 -0.000 0.000 0.336 220 Y C 0.164 176.053 175.900 -0.019 0.000 1.049 220 Y CA -1.256 56.828 58.100 -0.028 0.000 1.294 220 Y CB 0.327 38.752 38.460 -0.058 0.000 1.179 220 Y HN 0.211 nan 8.280 nan 0.000 0.520 221 C N 5.582 124.540 119.300 -0.571 0.000 3.311 221 C HA 0.751 5.211 4.460 -0.000 0.000 0.325 221 C C -1.497 173.222 174.990 -0.452 0.000 1.352 221 C CA -1.660 57.094 59.018 -0.440 0.000 1.308 221 C CB 0.750 28.377 27.740 -0.188 0.000 1.619 221 C HN 0.829 nan 8.230 nan 0.000 0.469 222 L N 1.450 122.496 121.223 -0.295 0.000 2.334 222 L HA 0.628 4.967 4.340 -0.000 0.000 0.276 222 L C -2.322 174.365 176.870 -0.305 0.000 1.014 222 L CA -1.756 52.965 54.840 -0.199 0.000 0.815 222 L CB 1.823 43.850 42.059 -0.053 0.000 1.268 222 L HN 0.468 nan 8.230 nan 0.000 0.428 223 P HA 0.114 nan 4.420 nan 0.000 0.271 223 P C -0.251 176.981 177.300 -0.113 0.000 1.218 223 P CA -0.351 62.599 63.100 -0.250 0.000 0.780 223 P CB 0.680 32.185 31.700 -0.325 0.000 0.901 224 I N 2.458 122.942 120.570 -0.143 0.000 2.815 224 I HA -0.072 4.097 4.170 -0.000 0.000 0.291 224 I C 0.200 176.369 176.117 0.086 0.000 1.209 224 I CA 0.153 61.387 61.300 -0.110 0.000 1.431 224 I CB 0.054 37.858 38.000 -0.326 0.000 1.351 224 I HN 0.179 nan 8.210 nan 0.000 0.585 225 L N 7.804 129.127 121.223 0.167 0.000 2.559 225 L HA -0.021 4.319 4.340 -0.000 0.000 0.282 225 L C 0.437 177.514 176.870 0.345 0.000 1.232 225 L CA 0.426 55.423 54.840 0.261 0.000 0.885 225 L CB -0.256 41.928 42.059 0.208 0.000 1.131 225 L HN 0.577 nan 8.230 nan 0.000 0.498 226 K N 3.085 123.670 120.400 0.309 0.000 2.288 226 K HA 0.448 4.768 4.320 -0.000 0.000 0.234 226 K C -0.292 176.469 176.600 0.269 0.000 1.037 226 K CA -0.913 55.559 56.287 0.308 0.000 0.914 226 K CB 0.858 33.429 32.500 0.118 0.000 1.197 226 K HN 0.507 nan 8.250 nan 0.000 0.471 227 R N -0.013 120.647 120.500 0.266 0.000 2.774 227 R HA 0.049 4.389 4.340 -0.000 0.000 0.269 227 R C 0.865 177.261 176.300 0.160 0.000 1.068 227 R CA -0.020 56.176 56.100 0.160 0.000 1.180 227 R CB 0.013 30.357 30.300 0.073 0.000 1.077 227 R HN 0.566 nan 8.270 nan 0.000 0.513 228 N N 1.079 119.827 118.700 0.081 0.000 2.149 228 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 228 N C 1.708 177.229 175.510 0.018 0.000 1.019 228 N CA 1.966 55.058 53.050 0.070 0.000 0.857 228 N CB -0.333 38.181 38.487 0.046 0.000 0.997 228 N HN 0.753 nan 8.380 nan 0.000 0.426 229 I N -2.346 118.182 120.570 -0.070 0.000 2.335 229 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 229 I C 1.633 177.635 176.117 -0.192 0.000 1.129 229 I CA 1.464 62.665 61.300 -0.164 0.000 1.402 229 I CB -0.599 37.243 38.000 -0.264 0.000 1.069 229 I HN 0.187 nan 8.210 nan 0.000 0.424 230 H N 0.927 120.009 119.070 0.020 0.000 2.333 230 H HA -0.126 4.429 4.556 -0.000 0.000 0.302 230 H C 2.212 177.550 175.328 0.016 0.000 1.075 230 H CA 1.911 57.968 56.048 0.015 0.000 1.348 230 H CB -0.408 29.375 29.762 0.035 0.000 1.393 230 H HN 0.567 nan 8.280 nan 0.000 0.509 231 Q N 0.686 120.582 119.800 0.161 0.000 2.077 231 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 231 Q C 1.984 178.008 176.000 0.040 0.000 0.989 231 Q CA 1.423 57.291 55.803 0.108 0.000 0.853 231 Q CB 0.243 29.056 28.738 0.125 0.000 0.907 231 Q HN 0.345 nan 8.270 nan 0.000 0.418 232 Q N -0.324 119.487 119.800 0.018 0.000 2.167 232 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 232 Q C 1.938 177.918 176.000 -0.033 0.000 0.970 232 Q CA 1.364 57.158 55.803 -0.016 0.000 0.855 232 Q CB -0.410 28.314 28.738 -0.023 0.000 0.911 232 Q HN 0.496 nan 8.270 nan 0.000 0.438 233 A N 0.767 123.570 122.820 -0.027 0.000 1.898 233 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 233 A C 2.252 179.806 177.584 -0.049 0.000 1.181 233 A CA 0.982 52.996 52.037 -0.039 0.000 0.620 233 A CB -0.655 18.331 19.000 -0.023 0.000 0.819 233 A HN 0.315 nan 8.150 nan 0.000 0.442 234 L N -1.094 120.110 121.223 -0.031 0.000 2.046 234 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 234 L C 2.861 179.680 176.870 -0.085 0.000 1.077 234 L CA 1.618 56.430 54.840 -0.047 0.000 0.747 234 L CB -0.526 41.526 42.059 -0.012 0.000 0.896 234 L HN 0.336 nan 8.230 nan 0.000 0.432 235 R N 0.084 120.530 120.500 -0.090 0.000 2.081 235 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 235 R C 2.220 178.423 176.300 -0.162 0.000 1.131 235 R CA 1.460 57.470 56.100 -0.150 0.000 0.960 235 R CB -0.289 29.940 30.300 -0.117 0.000 0.856 235 R HN 0.442 nan 8.270 nan 0.000 0.436 236 E N 0.578 120.714 120.200 -0.107 0.000 2.077 236 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 236 E C 1.936 178.480 176.600 -0.094 0.000 0.989 236 E CA 0.933 57.279 56.400 -0.090 0.000 0.800 236 E CB -0.115 29.545 29.700 -0.067 0.000 0.746 236 E HN 0.100 nan 8.360 nan 0.000 0.452 237 L N 1.077 122.241 121.223 -0.099 0.000 1.989 237 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 237 L C 2.480 179.327 176.870 -0.039 0.000 1.071 237 L CA 1.667 56.454 54.840 -0.088 0.000 0.749 237 L CB -0.589 41.406 42.059 -0.108 0.000 0.890 237 L HN 0.140 nan 8.230 nan 0.000 0.431 238 V N -2.476 117.370 119.914 -0.112 0.000 2.427 238 V HA -0.076 4.043 4.120 -0.000 0.000 0.248 238 V C 2.446 178.441 176.094 -0.164 0.000 1.051 238 V CA 1.393 63.602 62.300 -0.152 0.000 1.048 238 V CB -1.835 29.692 31.823 -0.494 0.000 0.666 238 V HN 0.427 nan 8.190 nan 0.000 0.456 239 A N 1.551 124.229 122.820 -0.236 0.000 2.067 239 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 239 A C 2.490 180.090 177.584 0.027 0.000 1.158 239 A CA 1.891 53.866 52.037 -0.102 0.000 0.661 239 A CB -0.856 18.071 19.000 -0.121 0.000 0.801 239 A HN 0.958 nan 8.150 nan 0.000 0.452 240 S N -1.732 113.950 115.700 -0.031 0.000 2.481 240 S HA 0.282 4.752 4.470 -0.000 0.000 0.231 240 S C 1.582 176.040 174.600 -0.236 0.000 0.996 240 S CA 1.230 59.403 58.200 -0.046 0.000 0.942 240 S CB -0.474 62.721 63.200 -0.008 0.000 0.768 240 S HN 1.883 nan 8.310 nan 0.000 0.520 241 G N 0.491 109.051 108.800 -0.401 0.000 2.176 241 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 241 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 241 G C -0.088 174.726 174.900 -0.143 0.000 0.979 241 G CA -0.045 44.637 45.100 -0.696 0.000 0.641 241 G HN 0.681 nan 8.290 nan 0.000 0.530 242 F N 2.702 122.579 119.950 -0.121 0.000 2.612 242 F HA 0.295 4.822 4.527 -0.000 0.000 0.389 242 F C 1.251 177.059 175.800 0.013 0.000 1.055 242 F CA 0.225 58.199 58.000 -0.043 0.000 1.232 242 F CB 0.612 39.590 39.000 -0.035 0.000 1.044 242 F HN 0.209 nan 8.300 nan 0.000 0.560 243 N N 4.877 123.186 118.700 -0.651 0.000 2.270 243 N HA 0.025 4.765 4.740 -0.000 0.000 0.198 243 N C 0.304 175.568 175.510 -0.411 0.000 1.117 243 N CA 0.243 53.069 53.050 -0.373 0.000 0.845 243 N CB -0.149 38.216 38.487 -0.204 0.000 0.980 243 N HN 0.716 nan 8.380 nan 0.000 0.486 244 R N 0.052 120.039 120.500 -0.855 0.000 2.633 244 R HA 0.293 4.633 4.340 -0.000 0.000 0.348 244 R C -0.790 175.388 176.300 -0.202 0.000 1.100 244 R CA -0.194 55.661 56.100 -0.408 0.000 1.068 244 R CB 0.897 30.979 30.300 -0.365 0.000 1.351 244 R HN 0.042 nan 8.270 nan 0.000 0.575 245 V N 1.429 121.313 119.914 -0.051 0.000 2.628 245 V HA 0.683 4.802 4.120 -0.000 0.000 0.306 245 V C -1.332 174.758 176.094 -0.006 0.000 1.045 245 V CA -0.712 61.556 62.300 -0.054 0.000 0.905 245 V CB 1.361 33.340 31.823 0.260 0.000 0.997 245 V HN 0.244 nan 8.190 nan 0.000 0.436 246 F N 3.438 123.302 119.950 -0.143 0.000 2.711 246 F HA 0.572 5.099 4.527 -0.000 0.000 0.313 246 F C -0.922 174.354 175.800 -0.875 0.000 1.141 246 F CA -1.422 56.186 58.000 -0.654 0.000 0.941 246 F CB 1.447 40.167 39.000 -0.467 0.000 1.349 246 F HN 0.486 nan 8.300 nan 0.000 0.464 247 L N 1.857 122.494 121.223 -0.976 0.000 2.562 247 L HA 0.557 4.897 4.340 -0.000 0.000 0.271 247 L C -0.029 176.899 176.870 0.096 0.000 1.167 247 L CA 0.436 54.912 54.840 -0.606 0.000 0.917 247 L CB -0.057 41.706 42.059 -0.494 0.000 1.187 247 L HN 0.969 nan 8.230 nan 0.000 0.482 248 G N 1.876 110.784 108.800 0.181 0.000 2.753 248 G HA2 0.296 4.256 3.960 -0.000 0.000 0.282 248 G HA3 0.296 4.256 3.960 -0.000 0.000 0.282 248 G C 0.576 175.619 174.900 0.238 0.000 1.512 248 G CA 0.244 45.491 45.100 0.245 0.000 1.076 248 G HN 0.711 nan 8.290 nan 0.000 0.545 249 T N -0.346 114.318 114.554 0.183 0.000 2.867 249 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 249 T C 1.204 175.946 174.700 0.070 0.000 1.057 249 T CA 1.201 63.387 62.100 0.144 0.000 1.136 249 T CB -0.185 68.714 68.868 0.051 0.000 0.874 249 T HN 0.612 nan 8.240 nan 0.000 0.466 250 D N 1.100 121.549 120.400 0.082 0.000 2.737 250 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 250 D C -0.146 176.283 176.300 0.216 0.000 1.155 250 D CA 0.706 54.786 54.000 0.133 0.000 0.667 250 D CB -1.744 39.027 40.800 -0.049 0.000 1.060 250 D HN 0.588 nan 8.370 nan 0.000 0.427 251 S N -0.400 115.411 115.700 0.186 0.000 2.546 251 S HA 0.425 4.895 4.470 -0.000 0.000 0.290 251 S C 0.176 174.969 174.600 0.323 0.000 1.262 251 S CA 0.432 58.747 58.200 0.192 0.000 1.083 251 S CB 0.360 63.648 63.200 0.146 0.000 0.859 251 S HN 0.633 nan 8.310 nan 0.000 0.495 252 A N 7.271 130.249 122.820 0.264 0.000 3.127 252 A HA 0.510 4.830 4.320 -0.000 0.000 0.319 252 A C -2.855 174.748 177.584 0.032 0.000 1.104 252 A CA -1.265 50.856 52.037 0.139 0.000 0.802 252 A CB 0.849 19.887 19.000 0.063 0.000 1.193 252 A HN 0.646 nan 8.150 nan 0.000 0.479 253 P HA 0.319 nan 4.420 nan 0.000 0.276 253 P C -0.962 176.084 177.300 -0.424 0.000 1.230 253 P CA 0.503 63.502 63.100 -0.168 0.000 0.776 253 P CB 0.714 32.158 31.700 -0.426 0.000 0.888 254 H N 0.587 119.643 119.070 -0.023 0.000 2.679 254 H HA 0.412 4.968 4.556 -0.000 0.000 0.360 254 H C 0.042 175.340 175.328 -0.051 0.000 1.105 254 H CA -0.752 55.271 56.048 -0.042 0.000 1.196 254 H CB 2.329 32.076 29.762 -0.024 0.000 1.636 254 H HN 0.503 nan 8.280 nan 0.000 0.531 255 A N 2.103 124.933 122.820 0.017 0.000 2.547 255 A HA -0.039 4.281 4.320 -0.000 0.000 0.233 255 A C 1.804 179.395 177.584 0.010 0.000 1.067 255 A CA 0.218 52.255 52.037 -0.000 0.000 0.763 255 A CB 0.195 19.191 19.000 -0.006 0.000 1.007 255 A HN 0.950 nan 8.150 nan 0.000 0.506 256 R N 0.590 121.148 120.500 0.096 0.000 2.103 256 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 256 R C 1.975 178.336 176.300 0.101 0.000 1.142 256 R CA 2.214 58.407 56.100 0.155 0.000 0.960 256 R CB -0.469 29.927 30.300 0.160 0.000 0.858 256 R HN 1.044 nan 8.270 nan 0.000 0.439 257 H N -0.921 118.188 119.070 0.064 0.000 2.491 257 H HA 0.017 4.573 4.556 -0.000 0.000 0.290 257 H C 1.057 176.398 175.328 0.021 0.000 1.050 257 H CA 0.683 56.753 56.048 0.036 0.000 1.309 257 H CB 0.009 29.788 29.762 0.028 0.000 1.392 257 H HN 0.117 nan 8.280 nan 0.000 0.554 258 R N 0.661 120.877 120.500 -0.473 0.000 2.246 258 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 258 R C 1.884 178.079 176.300 -0.175 0.000 0.984 258 R CA 0.077 55.984 56.100 -0.321 0.000 1.015 258 R CB 0.199 30.303 30.300 -0.326 0.000 0.930 258 R HN 0.282 nan 8.270 nan 0.000 0.475 259 K N 0.921 121.252 120.400 -0.116 0.000 2.099 259 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 259 K C 0.449 176.940 176.600 -0.182 0.000 1.047 259 K CA 0.726 56.926 56.287 -0.145 0.000 0.963 259 K CB 0.303 32.727 32.500 -0.128 0.000 0.759 259 K HN 0.222 nan 8.250 nan 0.000 0.451 260 E N 2.175 122.311 120.200 -0.107 0.000 2.280 260 E HA 0.074 4.424 4.350 -0.000 0.000 0.279 260 E C -0.345 176.233 176.600 -0.036 0.000 1.325 260 E CA -0.332 56.023 56.400 -0.074 0.000 1.486 260 E CB 0.415 30.117 29.700 0.003 0.000 1.466 260 E HN 0.144 nan 8.360 nan 0.000 0.473 261 S N -1.012 114.650 115.700 -0.064 0.000 2.811 261 S HA 0.256 4.726 4.470 -0.000 0.000 0.311 261 S C 1.136 175.698 174.600 -0.062 0.000 1.152 261 S CA -0.390 57.785 58.200 -0.041 0.000 0.864 261 S CB 1.329 64.509 63.200 -0.033 0.000 1.226 261 S HN 0.161 nan 8.310 nan 0.000 0.541 262 S N -1.142 114.530 115.700 -0.047 0.000 2.474 262 S HA 0.028 4.498 4.470 -0.000 0.000 0.235 262 S C 0.743 175.295 174.600 -0.080 0.000 0.997 262 S CA 0.433 58.600 58.200 -0.056 0.000 0.949 262 S CB -0.925 62.252 63.200 -0.037 0.000 0.766 262 S HN 1.030 nan 8.310 nan 0.000 0.517 263 C N 2.409 121.657 119.300 -0.088 0.000 3.233 263 C HA 0.681 5.141 4.460 -0.000 0.000 0.299 263 C C 0.712 175.623 174.990 -0.132 0.000 1.060 263 C CA -0.763 58.187 59.018 -0.112 0.000 1.382 263 C CB -0.491 27.202 27.740 -0.078 0.000 1.828 263 C HN 0.578 nan 8.230 nan 0.000 0.530 264 G N 3.350 112.038 108.800 -0.186 0.000 2.365 264 G HA2 0.379 4.339 3.960 -0.000 0.000 0.249 264 G HA3 0.379 4.339 3.960 -0.000 0.000 0.249 264 G C 0.386 175.213 174.900 -0.121 0.000 1.288 264 G CA 0.038 45.031 45.100 -0.179 0.000 0.887 264 G HN 0.949 nan 8.290 nan 0.000 0.524 265 C N 1.564 120.756 119.300 -0.181 0.000 2.662 265 C HA 0.480 4.940 4.460 -0.000 0.000 0.420 265 C C 1.354 176.258 174.990 -0.145 0.000 1.314 265 C CA -0.316 58.519 59.018 -0.305 0.000 1.963 265 C CB -0.180 27.039 27.740 -0.869 0.000 2.686 265 C HN 0.912 nan 8.230 nan 0.000 0.609 266 A N 2.685 125.455 122.820 -0.084 0.000 2.409 266 A HA 0.654 4.974 4.320 -0.000 0.000 0.267 266 A C 0.534 178.094 177.584 -0.041 0.000 1.127 266 A CA 0.532 52.462 52.037 -0.177 0.000 0.795 266 A CB -0.300 18.488 19.000 -0.354 0.000 1.061 266 A HN 1.913 nan 8.150 nan 0.000 0.502 267 G N 0.253 109.066 108.800 0.021 0.000 2.312 267 G HA2 0.352 4.311 3.960 -0.000 0.000 0.322 267 G HA3 0.352 4.311 3.960 -0.000 0.000 0.322 267 G C -0.949 174.068 174.900 0.195 0.000 1.645 267 G CA -0.476 44.710 45.100 0.143 0.000 0.919 267 G HN 1.130 nan 8.290 nan 0.000 0.699 268 C N 1.671 121.052 119.300 0.134 0.000 2.303 268 C HA 0.597 5.057 4.460 -0.000 0.000 0.326 268 C C 0.308 175.419 174.990 0.201 0.000 1.285 268 C CA -0.611 58.505 59.018 0.164 0.000 1.675 268 C CB 0.474 28.227 27.740 0.022 0.000 2.289 268 C HN 0.679 nan 8.230 nan 0.000 0.512 269 F N 5.503 125.513 119.950 0.101 0.000 2.567 269 F HA 0.259 4.786 4.527 -0.000 0.000 0.352 269 F C 0.993 176.833 175.800 0.066 0.000 1.229 269 F CA -0.804 57.228 58.000 0.054 0.000 1.228 269 F CB -0.173 38.843 39.000 0.027 0.000 1.568 269 F HN 0.723 nan 8.300 nan 0.000 0.634 270 N N 2.821 121.376 118.700 -0.242 0.000 2.205 270 N HA 0.118 4.858 4.740 -0.000 0.000 0.201 270 N C 1.446 176.789 175.510 -0.277 0.000 1.128 270 N CA 0.537 53.430 53.050 -0.262 0.000 0.867 270 N CB -0.368 37.828 38.487 -0.485 0.000 0.996 270 N HN 0.335 nan 8.380 nan 0.000 0.503 271 A N 1.687 124.267 122.820 -0.399 0.000 1.917 271 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 271 A C -0.133 177.394 177.584 -0.094 0.000 1.182 271 A CA 1.431 53.367 52.037 -0.167 0.000 0.633 271 A CB -1.541 17.431 19.000 -0.046 0.000 0.819 271 A HN 0.322 nan 8.150 nan 0.000 0.448 272 P HA -0.069 nan 4.420 nan 0.000 0.220 272 P C 1.129 178.448 177.300 0.031 0.000 1.148 272 P CA 1.982 65.019 63.100 -0.105 0.000 0.803 272 P CB -0.044 31.442 31.700 -0.357 0.000 0.782 273 T N -5.994 108.580 114.554 0.035 0.000 3.043 273 T HA 0.491 4.841 4.350 -0.000 0.000 0.272 273 T C 1.576 176.388 174.700 0.187 0.000 0.990 273 T CA 0.296 62.474 62.100 0.131 0.000 0.897 273 T CB -0.340 68.617 68.868 0.147 0.000 1.111 273 T HN -0.076 nan 8.240 nan 0.000 0.529 274 A N 1.930 124.840 122.820 0.150 0.000 1.877 274 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 274 A C 2.136 179.861 177.584 0.235 0.000 1.186 274 A CA 1.443 53.536 52.037 0.093 0.000 0.620 274 A CB -0.865 18.197 19.000 0.103 0.000 0.822 274 A HN 0.429 nan 8.150 nan 0.000 0.443 275 L N 0.063 121.516 121.223 0.383 0.000 2.017 275 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 275 L C 2.445 179.551 176.870 0.394 0.000 1.073 275 L CA 2.332 57.459 54.840 0.478 0.000 0.745 275 L CB -0.939 41.297 42.059 0.296 0.000 0.894 275 L HN 0.320 nan 8.230 nan 0.000 0.432 276 G N -1.950 107.008 108.800 0.265 0.000 2.432 276 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 276 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 276 G C 1.579 176.597 174.900 0.197 0.000 1.135 276 G CA 0.864 46.102 45.100 0.230 0.000 0.767 276 G HN 0.475 nan 8.290 nan 0.000 0.550 277 S N -0.077 115.729 115.700 0.175 0.000 2.368 277 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 277 S C 2.010 176.679 174.600 0.116 0.000 1.029 277 S CA 0.932 59.197 58.200 0.108 0.000 0.988 277 S CB -0.456 62.811 63.200 0.111 0.000 0.838 277 S HN 0.551 nan 8.310 nan 0.000 0.462 278 Y N 1.768 122.220 120.300 0.253 0.000 2.165 278 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 278 Y C 2.762 178.821 175.900 0.266 0.000 1.155 278 Y CA 0.732 59.050 58.100 0.363 0.000 1.164 278 Y CB -0.525 38.284 38.460 0.581 0.000 0.978 278 Y HN 0.283 nan 8.280 nan 0.000 0.513 279 A N -0.109 122.741 122.820 0.050 0.000 1.883 279 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 279 A C 2.240 179.569 177.584 -0.425 0.000 1.186 279 A CA 2.417 53.958 52.037 -0.827 0.000 0.624 279 A CB -1.332 16.899 19.000 -1.282 0.000 0.822 279 A HN 0.426 nan 8.150 nan 0.000 0.444 280 T N -0.271 114.241 114.554 -0.071 0.000 2.684 280 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 280 T C 1.891 176.629 174.700 0.063 0.000 1.036 280 T CA 1.748 63.923 62.100 0.126 0.000 1.148 280 T CB -0.545 68.421 68.868 0.164 0.000 0.863 280 T HN 0.174 nan 8.240 nan 0.000 0.436 281 V N 0.635 120.582 119.914 0.055 0.000 2.295 281 V HA -0.141 3.978 4.120 -0.000 0.000 0.246 281 V C 2.138 178.209 176.094 -0.039 0.000 1.049 281 V CA 1.709 64.003 62.300 -0.010 0.000 1.024 281 V CB -0.812 30.989 31.823 -0.036 0.000 0.648 281 V HN 0.386 nan 8.190 nan 0.000 0.447 282 F N 0.442 120.353 119.950 -0.064 0.000 2.161 282 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 282 F C 2.524 178.282 175.800 -0.070 0.000 1.089 282 F CA 2.063 60.028 58.000 -0.059 0.000 1.282 282 F CB -0.385 38.591 39.000 -0.040 0.000 1.010 282 F HN 0.202 nan 8.300 nan 0.000 0.485 283 E N 0.437 120.677 120.200 0.068 0.000 2.051 283 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 283 E C 1.997 178.637 176.600 0.067 0.000 0.991 283 E CA 1.544 57.986 56.400 0.070 0.000 0.799 283 E CB -0.123 29.665 29.700 0.146 0.000 0.748 283 E HN 0.483 nan 8.360 nan 0.000 0.449 284 E N -0.474 119.754 120.200 0.047 0.000 2.153 284 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 284 E C 1.585 178.186 176.600 0.001 0.000 0.988 284 E CA 0.829 57.242 56.400 0.022 0.000 0.811 284 E CB 0.058 29.759 29.700 0.002 0.000 0.746 284 E HN 0.323 nan 8.360 nan 0.000 0.466 285 M N 0.621 120.209 119.600 -0.020 0.000 2.563 285 M HA 0.043 4.522 4.480 -0.000 0.000 0.231 285 M C -0.133 176.174 176.300 0.012 0.000 1.136 285 M CA 0.241 55.520 55.300 -0.033 0.000 1.026 285 M CB -0.438 32.093 32.600 -0.114 0.000 1.597 285 M HN -0.012 nan 8.290 nan 0.000 0.495 286 N N 1.051 119.773 118.700 0.037 0.000 2.727 286 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 286 N C 0.134 175.689 175.510 0.074 0.000 1.048 286 N CA 0.956 54.037 53.050 0.051 0.000 0.714 286 N CB -1.292 37.218 38.487 0.039 0.000 0.959 286 N HN 0.529 nan 8.380 nan 0.000 0.544 287 A N -0.595 122.296 122.820 0.118 0.000 2.610 287 A HA 0.374 4.694 4.320 -0.000 0.000 0.290 287 A C 1.450 179.204 177.584 0.283 0.000 1.001 287 A CA -0.442 51.719 52.037 0.206 0.000 1.004 287 A CB 0.223 19.379 19.000 0.260 0.000 1.220 287 A HN 0.220 nan 8.150 nan 0.000 0.507 288 L N 0.163 121.472 121.223 0.144 0.000 2.265 288 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 288 L C 2.972 179.866 176.870 0.040 0.000 1.117 288 L CA 1.440 56.327 54.840 0.080 0.000 0.782 288 L CB -0.099 41.941 42.059 -0.030 0.000 0.914 288 L HN 0.755 nan 8.230 nan 0.000 0.441 289 Q N -0.551 119.213 119.800 -0.061 0.000 2.364 289 Q HA -0.231 4.109 4.340 -0.000 0.000 0.209 289 Q C 1.015 176.899 176.000 -0.192 0.000 0.977 289 Q CA 1.534 57.234 55.803 -0.172 0.000 0.885 289 Q CB -0.434 28.129 28.738 -0.293 0.000 0.941 289 Q HN 0.592 nan 8.270 nan 0.000 0.464 290 H N -1.138 118.034 119.070 0.170 0.000 2.586 290 H HA 0.126 4.682 4.556 -0.000 0.000 0.273 290 H C 1.158 176.489 175.328 0.006 0.000 0.997 290 H CA -0.130 56.023 56.048 0.176 0.000 1.177 290 H CB -0.116 29.838 29.762 0.320 0.000 1.471 290 H HN 0.237 nan 8.280 nan 0.000 0.538 291 F N 2.450 122.212 119.950 -0.313 0.000 2.084 291 F HA -0.127 4.400 4.527 -0.000 0.000 0.296 291 F C 2.447 178.023 175.800 -0.373 0.000 1.111 291 F CA 1.699 59.167 58.000 -0.885 0.000 1.224 291 F CB 0.009 38.572 39.000 -0.727 0.000 0.991 291 F HN 0.078 nan 8.300 nan 0.000 0.471 292 E N 0.253 120.276 120.200 -0.295 0.000 2.070 292 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 292 E C 2.257 178.732 176.600 -0.207 0.000 1.004 292 E CA 1.313 57.540 56.400 -0.289 0.000 0.805 292 E CB -0.410 29.244 29.700 -0.077 0.000 0.744 292 E HN 0.483 nan 8.360 nan 0.000 0.451 293 A N 0.518 123.294 122.820 -0.073 0.000 1.902 293 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 293 A C 2.023 179.606 177.584 -0.001 0.000 1.181 293 A CA 1.379 53.410 52.037 -0.009 0.000 0.623 293 A CB -0.949 18.096 19.000 0.076 0.000 0.818 293 A HN 0.529 nan 8.150 nan 0.000 0.443 294 F N 0.598 120.461 119.950 -0.145 0.000 2.095 294 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 294 F C 2.350 178.059 175.800 -0.150 0.000 1.104 294 F CA 1.991 59.931 58.000 -0.099 0.000 1.232 294 F CB -0.526 38.412 39.000 -0.103 0.000 0.987 294 F HN 0.302 nan 8.300 nan 0.000 0.475 295 C N -0.783 118.333 119.300 -0.307 0.000 2.464 295 C HA 0.058 4.518 4.460 -0.000 0.000 0.278 295 C C 2.323 177.222 174.990 -0.152 0.000 1.375 295 C CA 1.261 60.083 59.018 -0.327 0.000 1.761 295 C CB -0.934 26.511 27.740 -0.491 0.000 1.944 295 C HN 0.559 nan 8.230 nan 0.000 0.509 296 S N -1.491 114.125 115.700 -0.140 0.000 2.744 296 S HA 0.179 4.649 4.470 -0.000 0.000 0.265 296 S C 0.996 175.559 174.600 -0.062 0.000 1.065 296 S CA 0.052 58.204 58.200 -0.079 0.000 1.191 296 S CB 0.565 63.687 63.200 -0.131 0.000 1.150 296 S HN 0.349 nan 8.310 nan 0.000 0.646 297 V N 1.468 121.332 119.914 -0.084 0.000 3.103 297 V HA 0.123 4.243 4.120 -0.000 0.000 0.229 297 V C 1.545 177.554 176.094 -0.142 0.000 1.304 297 V CA 0.368 62.615 62.300 -0.088 0.000 1.298 297 V CB -0.412 31.377 31.823 -0.057 0.000 1.093 297 V HN 0.224 nan 8.190 nan 0.000 0.489 298 N N 1.953 120.568 118.700 -0.142 0.000 2.069 298 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 298 N C 1.844 177.056 175.510 -0.496 0.000 1.031 298 N CA 1.902 54.861 53.050 -0.151 0.000 0.852 298 N CB -0.738 37.772 38.487 0.039 0.000 1.018 298 N HN 0.499 nan 8.380 nan 0.000 0.423 299 G N 1.847 110.034 108.800 -1.021 0.000 2.453 299 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 299 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 299 G C -0.744 173.357 174.900 -1.332 0.000 1.201 299 G CA 0.652 44.404 45.100 -2.246 0.000 0.784 299 G HN 0.323 nan 8.290 nan 0.000 0.545 300 P HA -0.180 nan 4.420 nan 0.000 0.216 300 P C 1.850 179.021 177.300 -0.216 0.000 1.157 300 P CA 1.784 64.711 63.100 -0.288 0.000 0.880 300 P CB -0.103 31.550 31.700 -0.078 0.000 0.791 301 Q N -1.705 117.972 119.800 -0.205 0.000 2.050 301 Q HA -0.207 4.132 4.340 -0.000 0.000 0.202 301 Q C 2.032 177.965 176.000 -0.111 0.000 0.980 301 Q CA 1.426 57.154 55.803 -0.125 0.000 0.840 301 Q CB -0.659 28.024 28.738 -0.092 0.000 0.898 301 Q HN 0.119 nan 8.270 nan 0.000 0.424 302 F N -0.176 119.600 119.950 -0.289 0.000 2.134 302 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 302 F C 1.354 177.004 175.800 -0.251 0.000 1.097 302 F CA 1.374 59.227 58.000 -0.244 0.000 1.264 302 F CB -0.207 38.663 39.000 -0.216 0.000 1.001 302 F HN 0.126 nan 8.300 nan 0.000 0.479 303 Y N 0.343 120.459 120.300 -0.306 0.000 2.583 303 Y HA 0.198 4.748 4.550 -0.000 0.000 0.293 303 Y C 1.839 177.630 175.900 -0.182 0.000 1.157 303 Y CA 0.612 58.565 58.100 -0.245 0.000 1.315 303 Y CB -0.487 37.831 38.460 -0.236 0.000 1.021 303 Y HN 0.188 nan 8.280 nan 0.000 0.536 304 G N 0.811 109.572 108.800 -0.065 0.000 2.198 304 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 304 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 304 G C -0.329 174.563 174.900 -0.014 0.000 1.042 304 G CA 0.134 45.201 45.100 -0.055 0.000 0.791 304 G HN 0.274 nan 8.290 nan 0.000 0.502 305 L N 0.170 121.391 121.223 -0.004 0.000 2.333 305 L HA 0.605 4.945 4.340 -0.000 0.000 0.269 305 L C -1.694 175.170 176.870 -0.011 0.000 1.010 305 L CA -2.652 52.195 54.840 0.011 0.000 0.818 305 L CB 1.867 43.968 42.059 0.069 0.000 1.306 305 L HN -0.086 nan 8.230 nan 0.000 0.430 306 P HA 0.072 nan 4.420 nan 0.000 0.269 306 P C -0.563 176.721 177.300 -0.026 0.000 1.215 306 P CA -0.242 62.842 63.100 -0.028 0.000 0.780 306 P CB 0.679 32.359 31.700 -0.034 0.000 0.898 307 V N 3.111 123.000 119.914 -0.042 0.000 2.686 307 V HA 0.056 4.176 4.120 -0.000 0.000 0.295 307 V C 1.015 177.059 176.094 -0.083 0.000 1.055 307 V CA -0.411 61.856 62.300 -0.055 0.000 1.050 307 V CB -0.038 31.745 31.823 -0.066 0.000 0.984 307 V HN 0.535 nan 8.190 nan 0.000 0.482 308 N N 3.414 122.050 118.700 -0.106 0.000 2.441 308 N HA 0.040 4.780 4.740 -0.000 0.000 0.251 308 N C 0.353 175.725 175.510 -0.229 0.000 1.242 308 N CA -0.045 52.916 53.050 -0.149 0.000 0.898 308 N CB 0.789 39.182 38.487 -0.156 0.000 1.100 308 N HN 0.852 nan 8.380 nan 0.000 0.443 309 D N -2.343 117.931 120.400 -0.211 0.000 2.398 309 D HA -0.009 4.631 4.640 -0.000 0.000 0.210 309 D C 0.358 176.486 176.300 -0.286 0.000 1.094 309 D CA -0.165 53.699 54.000 -0.227 0.000 0.839 309 D CB -0.190 40.555 40.800 -0.092 0.000 0.963 309 D HN 0.452 nan 8.370 nan 0.000 0.506 310 T N -2.641 111.723 114.554 -0.316 0.000 2.948 310 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 310 T C -0.423 173.982 174.700 -0.492 0.000 1.019 310 T CA -0.804 61.162 62.100 -0.223 0.000 1.013 310 T CB 1.237 70.064 68.868 -0.070 0.000 1.117 310 T HN -0.087 nan 8.240 nan 0.000 0.533 311 F N 0.204 120.140 119.950 -0.024 0.000 2.563 311 F HA 0.705 5.232 4.527 -0.000 0.000 0.316 311 F C 0.092 175.875 175.800 -0.028 0.000 1.076 311 F CA -1.347 56.639 58.000 -0.024 0.000 0.921 311 F CB 1.892 40.885 39.000 -0.013 0.000 1.209 311 F HN 0.765 nan 8.300 nan 0.000 0.462 312 I N -1.533 119.122 120.570 0.141 0.000 3.002 312 I HA 0.741 4.911 4.170 -0.000 0.000 0.310 312 I C -1.421 174.761 176.117 0.108 0.000 1.087 312 I CA -0.854 60.494 61.300 0.080 0.000 1.017 312 I CB 2.590 40.586 38.000 -0.007 0.000 1.226 312 I HN 0.524 nan 8.210 nan 0.000 0.443 313 E N 3.215 123.467 120.200 0.087 0.000 2.210 313 E HA 0.594 4.944 4.350 -0.000 0.000 0.266 313 E C -1.591 175.082 176.600 0.122 0.000 0.883 313 E CA -0.768 55.695 56.400 0.105 0.000 0.761 313 E CB 2.922 32.675 29.700 0.089 0.000 1.156 313 E HN 0.415 nan 8.360 nan 0.000 0.412 314 L N 2.063 123.385 121.223 0.166 0.000 2.322 314 L HA 0.483 4.823 4.340 -0.000 0.000 0.279 314 L C -0.635 176.460 176.870 0.375 0.000 1.036 314 L CA -0.834 54.158 54.840 0.254 0.000 0.807 314 L CB 1.511 43.712 42.059 0.237 0.000 1.226 314 L HN 0.265 nan 8.230 nan 0.000 0.433 315 V N 2.018 122.133 119.914 0.336 0.000 2.555 315 V HA 0.423 4.542 4.120 -0.000 0.000 0.302 315 V C 0.164 176.248 176.094 -0.017 0.000 1.038 315 V CA -0.805 61.605 62.300 0.184 0.000 0.887 315 V CB 1.747 33.611 31.823 0.069 0.000 0.991 315 V HN 0.649 nan 8.190 nan 0.000 0.434 316 R N 2.719 122.949 120.500 -0.451 0.000 3.701 316 R HA 0.502 4.842 4.340 -0.000 0.000 0.210 316 R C -0.026 175.994 176.300 -0.467 0.000 1.598 316 R CA 0.272 55.779 56.100 -0.988 0.000 1.427 316 R CB -0.226 29.241 30.300 -1.388 0.000 1.339 316 R HN 0.953 nan 8.270 nan 0.000 0.720 317 E N 2.063 122.091 120.200 -0.286 0.000 2.256 317 E HA 0.213 4.563 4.350 -0.000 0.000 0.268 317 E C -1.110 175.413 176.600 -0.129 0.000 0.877 317 E CA -0.797 55.502 56.400 -0.169 0.000 0.757 317 E CB 1.163 30.806 29.700 -0.095 0.000 1.183 317 E HN 0.581 nan 8.360 nan 0.000 0.418 318 E N 1.150 121.283 120.200 -0.111 0.000 2.384 318 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 318 E C -0.354 176.221 176.600 -0.041 0.000 1.012 318 E CA 0.268 56.621 56.400 -0.077 0.000 0.901 318 E CB 0.762 30.421 29.700 -0.069 0.000 0.967 318 E HN 0.512 nan 8.360 nan 0.000 0.435 319 Q N 1.725 121.511 119.800 -0.023 0.000 2.379 319 Q HA 0.222 4.561 4.340 -0.000 0.000 0.278 319 Q C -1.009 174.991 176.000 0.000 0.000 1.068 319 Q CA -0.831 54.970 55.803 -0.004 0.000 0.816 319 Q CB 2.379 31.125 28.738 0.013 0.000 1.387 319 Q HN 0.387 nan 8.270 nan 0.000 0.413 320 Q N 1.435 121.238 119.800 0.004 0.000 2.256 320 Q HA 0.310 4.650 4.340 -0.000 0.000 0.254 320 Q C -0.551 175.456 176.000 0.011 0.000 0.916 320 Q CA -0.271 55.534 55.803 0.003 0.000 0.932 320 Q CB 1.820 30.560 28.738 0.003 0.000 1.207 320 Q HN 0.409 nan 8.270 nan 0.000 0.426 321 V N 2.160 122.075 119.914 0.002 0.000 2.686 321 V HA 0.159 4.279 4.120 -0.000 0.000 0.295 321 V C 0.572 176.671 176.094 0.007 0.000 1.055 321 V CA -0.466 61.837 62.300 0.004 0.000 1.050 321 V CB 0.973 32.783 31.823 -0.021 0.000 0.984 321 V HN 0.885 nan 8.190 nan 0.000 0.482 322 A N 3.919 126.754 122.820 0.024 0.000 2.555 322 A HA 0.125 4.444 4.320 -0.000 0.000 0.233 322 A C 1.255 178.845 177.584 0.010 0.000 1.060 322 A CA -0.079 51.975 52.037 0.030 0.000 0.759 322 A CB 0.067 19.101 19.000 0.057 0.000 0.995 322 A HN 0.911 nan 8.150 nan 0.000 0.506 323 E N 0.212 120.418 120.200 0.011 0.000 2.152 323 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 323 E C 0.556 177.153 176.600 -0.005 0.000 0.983 323 E CA 1.445 57.842 56.400 -0.004 0.000 0.818 323 E CB -0.101 29.601 29.700 0.003 0.000 0.758 323 E HN 0.819 nan 8.360 nan 0.000 0.467 324 S N -0.860 114.851 115.700 0.019 0.000 2.611 324 S HA 0.608 5.078 4.470 -0.000 0.000 0.268 324 S C -0.731 173.904 174.600 0.058 0.000 1.156 324 S CA -0.932 57.286 58.200 0.030 0.000 0.817 324 S CB 1.346 64.562 63.200 0.028 0.000 1.122 324 S HN 0.024 nan 8.310 nan 0.000 0.466 325 I N 1.278 121.888 120.570 0.067 0.000 2.447 325 I HA 0.606 4.775 4.170 -0.000 0.000 0.287 325 I C 0.294 176.453 176.117 0.071 0.000 1.023 325 I CA -0.880 60.477 61.300 0.095 0.000 1.083 325 I CB 1.795 39.866 38.000 0.118 0.000 1.245 325 I HN 0.987 nan 8.210 nan 0.000 0.434 326 A N 7.445 130.312 122.820 0.079 0.000 2.477 326 A HA 0.597 4.916 4.320 -0.000 0.000 0.246 326 A C -0.336 177.280 177.584 0.053 0.000 1.078 326 A CA 0.183 52.256 52.037 0.060 0.000 0.770 326 A CB 0.266 19.301 19.000 0.058 0.000 1.011 326 A HN 0.692 nan 8.150 nan 0.000 0.494 327 L N 1.235 122.481 121.223 0.039 0.000 2.335 327 L HA 0.377 4.717 4.340 -0.000 0.000 0.268 327 L C 1.696 178.587 176.870 0.035 0.000 1.016 327 L CA -0.694 54.164 54.840 0.031 0.000 0.805 327 L CB 1.169 43.241 42.059 0.021 0.000 1.311 327 L HN 0.855 nan 8.230 nan 0.000 0.456 328 T N -1.098 113.475 114.554 0.032 0.000 2.684 328 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 328 T C -0.015 174.702 174.700 0.029 0.000 1.036 328 T CA 1.204 63.322 62.100 0.029 0.000 1.148 328 T CB -0.146 68.739 68.868 0.027 0.000 0.863 328 T HN 0.483 nan 8.240 nan 0.000 0.436 329 D N 0.875 121.296 120.400 0.034 0.000 2.498 329 D HA 0.451 5.091 4.640 -0.000 0.000 0.247 329 D C -0.213 176.121 176.300 0.057 0.000 1.070 329 D CA -0.291 53.730 54.000 0.034 0.000 0.842 329 D CB 1.746 42.564 40.800 0.029 0.000 1.361 329 D HN 0.037 nan 8.370 nan 0.000 0.484 330 D N -0.032 120.400 120.400 0.054 0.000 4.160 330 D HA -0.189 4.451 4.640 -0.000 0.000 0.291 330 D C -0.819 175.526 176.300 0.075 0.000 2.226 330 D CA 1.219 55.274 54.000 0.091 0.000 1.157 330 D CB -0.393 40.532 40.800 0.209 0.000 1.020 330 D HN 0.507 nan 8.370 nan 0.000 1.219 331 T N -1.762 112.842 114.554 0.084 0.000 2.883 331 T HA 0.674 5.024 4.350 -0.000 0.000 0.301 331 T C -0.427 174.299 174.700 0.043 0.000 1.158 331 T CA -0.961 61.172 62.100 0.056 0.000 1.007 331 T CB 1.012 69.914 68.868 0.056 0.000 1.186 331 T HN 0.437 nan 8.240 nan 0.000 0.499 332 L N 1.952 123.181 121.223 0.010 0.000 2.307 332 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 332 L C -0.684 176.210 176.870 0.040 0.000 1.023 332 L CA -1.271 53.560 54.840 -0.014 0.000 0.810 332 L CB 2.035 43.989 42.059 -0.173 0.000 1.231 332 L HN 0.577 nan 8.230 nan 0.000 0.423 333 V N 5.203 125.140 119.914 0.038 0.000 2.333 333 V HA 0.296 4.416 4.120 -0.000 0.000 0.274 333 V C -1.872 174.244 176.094 0.037 0.000 1.028 333 V CA -1.487 60.773 62.300 -0.066 0.000 0.851 333 V CB 1.038 32.622 31.823 -0.398 0.000 1.000 333 V HN 0.606 nan 8.190 nan 0.000 0.456 334 P HA 0.128 nan 4.420 nan 0.000 0.274 334 P C -0.303 177.036 177.300 0.064 0.000 1.237 334 P CA -0.529 62.635 63.100 0.107 0.000 0.793 334 P CB 0.707 32.399 31.700 -0.015 0.000 0.977 335 F N 3.689 123.596 119.950 -0.071 0.000 2.612 335 F HA -0.020 4.507 4.527 -0.000 0.000 0.389 335 F C 1.255 177.042 175.800 -0.021 0.000 1.055 335 F CA 0.496 58.478 58.000 -0.030 0.000 1.232 335 F CB -0.588 38.383 39.000 -0.048 0.000 1.044 335 F HN 0.287 nan 8.300 nan 0.000 0.560 336 L N 3.893 124.835 121.223 -0.469 0.000 4.140 336 L HA -0.247 4.093 4.340 -0.000 0.000 0.406 336 L C 0.687 177.456 176.870 -0.168 0.000 1.175 336 L CA 0.080 54.695 54.840 -0.376 0.000 0.939 336 L CB -2.374 39.422 42.059 -0.438 0.000 2.105 336 L HN 0.876 nan 8.230 nan 0.000 0.803 337 A N 0.472 123.217 122.820 -0.126 0.000 2.584 337 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 337 A C 1.709 179.254 177.584 -0.064 0.000 1.043 337 A CA 1.337 53.325 52.037 -0.082 0.000 0.756 337 A CB 0.050 18.991 19.000 -0.099 0.000 0.963 337 A HN 1.597 nan 8.150 nan 0.000 0.511 338 G N 1.266 110.042 108.800 -0.039 0.000 2.189 338 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.267 338 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.267 338 G C 0.147 175.030 174.900 -0.028 0.000 0.975 338 G CA 0.661 45.745 45.100 -0.027 0.000 0.644 338 G HN 0.865 nan 8.290 nan 0.000 0.537 339 E N 0.623 120.798 120.200 -0.042 0.000 2.318 339 E HA 0.446 4.796 4.350 -0.000 0.000 0.265 339 E C 0.088 176.671 176.600 -0.027 0.000 1.069 339 E CA -0.101 56.276 56.400 -0.038 0.000 0.893 339 E CB 0.785 30.450 29.700 -0.058 0.000 1.076 339 E HN 0.130 nan 8.360 nan 0.000 0.414 340 T N 1.410 115.950 114.554 -0.022 0.000 2.749 340 T HA 0.308 4.658 4.350 -0.000 0.000 0.295 340 T C 0.231 174.919 174.700 -0.021 0.000 0.936 340 T CA -0.583 61.505 62.100 -0.020 0.000 1.060 340 T CB 0.341 69.197 68.868 -0.021 0.000 0.904 340 T HN 0.299 nan 8.240 nan 0.000 0.500 341 V N 2.457 122.364 119.914 -0.013 0.000 2.732 341 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 341 V C 1.194 177.282 176.094 -0.011 0.000 1.053 341 V CA -1.076 61.225 62.300 0.002 0.000 0.957 341 V CB 1.816 33.656 31.823 0.029 0.000 1.018 341 V HN 0.796 nan 8.190 nan 0.000 0.452 342 R N 1.523 122.020 120.500 -0.004 0.000 2.112 342 R HA 0.208 4.548 4.340 -0.000 0.000 0.216 342 R C -0.229 175.908 176.300 -0.272 0.000 1.080 342 R CA 0.357 56.378 56.100 -0.133 0.000 0.996 342 R CB 0.231 30.472 30.300 -0.099 0.000 0.902 342 R HN 0.734 nan 8.270 nan 0.000 0.449 343 W N -0.028 121.266 121.300 -0.010 0.000 2.632 343 W HA 0.516 5.176 4.660 -0.000 0.000 0.328 343 W C -0.764 175.766 176.519 0.017 0.000 1.044 343 W CA -0.512 56.831 57.345 -0.005 0.000 1.225 343 W CB 2.241 31.689 29.460 -0.020 0.000 1.396 343 W HN -0.154 nan 8.180 nan 0.000 0.499 344 S N 0.615 116.476 115.700 0.268 0.000 2.618 344 S HA 0.547 5.017 4.470 -0.000 0.000 0.277 344 S C -0.930 173.775 174.600 0.174 0.000 1.138 344 S CA -0.857 57.452 58.200 0.182 0.000 0.844 344 S CB 1.574 64.836 63.200 0.104 0.000 1.127 344 S HN 0.139 nan 8.310 nan 0.000 0.474 345 V N 2.405 122.394 119.914 0.126 0.000 2.614 345 V HA 0.239 4.359 4.120 -0.000 0.000 0.291 345 V C 0.719 176.857 176.094 0.074 0.000 1.049 345 V CA -0.028 62.329 62.300 0.094 0.000 1.038 345 V CB 0.846 32.698 31.823 0.048 0.000 0.980 345 V HN 0.749 nan 8.190 nan 0.000 0.481 346 K N 0.000 120.443 120.400 0.071 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.320 56.287 0.054 0.000 0.838 346 K CB 0.000 32.535 32.500 0.059 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543