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 2we4_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKKMVVALGG NAILSNDASA HAQQQALVQT SAYLVHLIKQ GHRLIVSHGN DATA SEQUENCE GPQVGNLLLQ QQAADSEKNP AMPLDTCVAM TQGSIGYWLS NALNQELNKA DATA SEQUENCE GIKKQVATVL TQVVVDPADE AFKNPTKPIG PFLTEAEAKE AMQAGAIFKE DATA SEQUENCE DAGRGWRKVV PSPKPIDIHE AETINTLIKN DIITISCGGG GIPVVGQELK DATA SEQUENCE GVEAVIDKDF ASEKLAELVD ADALVILTGV DYVCINYGKP DEKQLTNVTV DATA SEQUENCE AELEEYKQAG HFAPGSMLPK IEAAIQFVES QPNKQAIITS LENLGSMSGD DATA SEQUENCE EIVGTVVTK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.974 174.900 0.123 0.000 0.946 2 G CA 0.000 45.140 45.100 0.066 0.000 0.502 3 K N 1.073 121.612 120.400 0.232 0.000 2.350 3 K HA 0.292 4.613 4.320 0.002 0.000 0.279 3 K C -0.315 176.339 176.600 0.091 0.000 1.027 3 K CA 0.147 56.519 56.287 0.141 0.000 0.969 3 K CB 0.899 33.449 32.500 0.083 0.000 0.954 3 K HN 0.203 nan 8.250 nan 0.000 0.474 4 K N 3.603 124.035 120.400 0.054 0.000 2.285 4 K HA 0.199 4.520 4.320 0.002 0.000 0.286 4 K C -0.325 176.276 176.600 0.002 0.000 1.072 4 K CA 0.122 56.429 56.287 0.034 0.000 0.913 4 K CB 0.657 33.181 32.500 0.039 0.000 1.067 4 K HN 0.348 nan 8.250 nan 0.000 0.479 5 M N 3.047 122.630 119.600 -0.028 0.000 2.243 5 M HA 0.272 4.753 4.480 0.002 0.000 0.324 5 M C -0.718 175.537 176.300 -0.076 0.000 1.031 5 M CA -1.051 54.205 55.300 -0.074 0.000 0.949 5 M CB 2.027 34.555 32.600 -0.120 0.000 1.615 5 M HN 0.131 nan 8.290 nan 0.000 0.430 6 V N 4.436 124.278 119.914 -0.120 0.000 2.407 6 V HA 0.439 4.560 4.120 0.002 0.000 0.278 6 V C -0.316 175.700 176.094 -0.131 0.000 1.037 6 V CA -0.606 61.618 62.300 -0.127 0.000 0.900 6 V CB 1.662 33.373 31.823 -0.186 0.000 0.983 6 V HN 0.623 nan 8.190 nan 0.000 0.459 7 V N 4.312 124.174 119.914 -0.087 0.000 2.487 7 V HA 0.716 4.837 4.120 0.002 0.000 0.298 7 V C 0.270 176.328 176.094 -0.060 0.000 1.028 7 V CA -0.685 61.569 62.300 -0.076 0.000 0.860 7 V CB 1.770 33.567 31.823 -0.043 0.000 0.991 7 V HN 0.924 nan 8.190 nan 0.000 0.427 8 A N 6.377 129.152 122.820 -0.074 0.000 2.253 8 A HA 0.756 5.077 4.320 0.002 0.000 0.316 8 A C -0.381 177.188 177.584 -0.024 0.000 1.327 8 A CA -0.425 51.578 52.037 -0.055 0.000 0.917 8 A CB 0.147 19.093 19.000 -0.091 0.000 1.162 8 A HN 0.833 nan 8.150 nan 0.000 0.535 9 L N 2.485 123.723 121.223 0.026 0.000 2.397 9 L HA 0.449 4.790 4.340 0.002 0.000 0.271 9 L C 1.129 178.029 176.870 0.050 0.000 1.148 9 L CA -0.368 54.498 54.840 0.044 0.000 0.825 9 L CB 0.980 43.087 42.059 0.080 0.000 1.117 9 L HN 0.754 nan 8.230 nan 0.000 0.456 10 G N 0.855 109.673 108.800 0.029 0.000 2.372 10 G HA2 0.372 4.333 3.960 0.002 0.000 0.283 10 G HA3 0.372 4.333 3.960 0.002 0.000 0.283 10 G C 0.880 175.811 174.900 0.051 0.000 1.177 10 G CA -0.038 45.079 45.100 0.029 0.000 0.842 10 G HN 0.857 nan 8.290 nan 0.000 0.503 11 G N 2.092 110.930 108.800 0.062 0.000 2.422 11 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 11 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 11 G C 1.533 176.468 174.900 0.059 0.000 1.146 11 G CA 0.986 46.130 45.100 0.075 0.000 0.769 11 G HN 0.689 nan 8.290 nan 0.000 0.547 12 N N 1.398 120.125 118.700 0.044 0.000 2.550 12 N HA 0.140 4.881 4.740 0.002 0.000 0.186 12 N C 1.876 177.409 175.510 0.039 0.000 1.110 12 N CA 1.032 54.111 53.050 0.047 0.000 0.912 12 N CB -0.199 38.317 38.487 0.049 0.000 0.968 12 N HN 0.307 nan 8.380 nan 0.000 0.448 13 A N 0.730 123.568 122.820 0.031 0.000 2.044 13 A HA 0.276 4.597 4.320 0.002 0.000 0.213 13 A C 2.236 179.831 177.584 0.019 0.000 1.169 13 A CA -0.049 52.000 52.037 0.019 0.000 0.724 13 A CB -0.183 18.824 19.000 0.012 0.000 0.840 13 A HN 0.188 nan 8.150 nan 0.000 0.463 14 I N -0.768 119.821 120.570 0.032 0.000 2.233 14 I HA -0.017 4.154 4.170 0.002 0.000 0.243 14 I C 0.951 177.078 176.117 0.016 0.000 1.093 14 I CA 0.908 62.225 61.300 0.029 0.000 1.380 14 I CB 0.131 38.173 38.000 0.071 0.000 1.067 14 I HN 0.209 nan 8.210 nan 0.000 0.413 15 L N 1.228 122.476 121.223 0.042 0.000 2.360 15 L HA 0.190 4.531 4.340 0.002 0.000 0.265 15 L C 1.311 178.204 176.870 0.039 0.000 1.066 15 L CA -0.250 54.613 54.840 0.037 0.000 0.929 15 L CB 0.559 42.660 42.059 0.070 0.000 1.306 15 L HN 0.139 nan 8.230 nan 0.000 0.434 16 S N 2.328 118.040 115.700 0.020 0.000 2.356 16 S HA -0.022 4.449 4.470 0.002 0.000 0.219 16 S C 1.129 175.749 174.600 0.034 0.000 1.036 16 S CA 0.728 58.944 58.200 0.025 0.000 0.965 16 S CB -0.017 63.187 63.200 0.007 0.000 0.864 16 S HN 0.799 nan 8.310 nan 0.000 0.471 17 N N 0.523 119.235 118.700 0.020 0.000 3.013 17 N HA 0.066 4.807 4.740 0.002 0.000 0.250 17 N C -0.602 174.923 175.510 0.024 0.000 0.997 17 N CA 0.018 53.083 53.050 0.025 0.000 1.052 17 N CB -0.677 37.816 38.487 0.011 0.000 1.663 17 N HN 0.253 nan 8.380 nan 0.000 0.641 18 D N 1.104 121.507 120.400 0.005 0.000 2.343 18 D HA 0.335 4.977 4.640 0.002 0.000 0.255 18 D C 0.275 176.573 176.300 -0.004 0.000 1.187 18 D CA -0.077 53.923 54.000 0.001 0.000 0.875 18 D CB 1.593 42.385 40.800 -0.014 0.000 1.136 18 D HN 0.423 nan 8.370 nan 0.000 0.469 19 A N 3.220 126.050 122.820 0.017 0.000 2.251 19 A HA 0.063 4.384 4.320 0.002 0.000 0.209 19 A C 1.024 178.617 177.584 0.015 0.000 1.187 19 A CA -0.032 52.022 52.037 0.029 0.000 0.823 19 A CB -0.243 18.790 19.000 0.055 0.000 0.846 19 A HN 0.538 nan 8.150 nan 0.000 0.486 20 S N -0.988 114.704 115.700 -0.013 0.000 2.585 20 S HA 0.498 4.969 4.470 0.002 0.000 0.273 20 S C 1.286 175.803 174.600 -0.137 0.000 1.339 20 S CA -0.095 58.091 58.200 -0.023 0.000 1.028 20 S CB 1.355 64.557 63.200 0.003 0.000 0.906 20 S HN 0.802 nan 8.310 nan 0.000 0.528 21 A N 1.359 124.098 122.820 -0.135 0.000 1.908 21 A HA -0.136 4.185 4.320 0.002 0.000 0.218 21 A C 2.061 179.307 177.584 -0.563 0.000 1.181 21 A CA 2.206 53.985 52.037 -0.430 0.000 0.627 21 A CB -1.728 17.227 19.000 -0.074 0.000 0.818 21 A HN 1.152 nan 8.150 nan 0.000 0.445 22 H N 0.132 119.008 119.070 -0.323 0.000 2.289 22 H HA -0.053 4.504 4.556 0.002 0.000 0.296 22 H C 2.134 177.290 175.328 -0.286 0.000 1.091 22 H CA 2.350 58.233 56.048 -0.276 0.000 1.274 22 H CB -0.374 29.296 29.762 -0.154 0.000 1.364 22 H HN 0.377 nan 8.280 nan 0.000 0.490 23 A N 0.355 122.961 122.820 -0.357 0.000 1.933 23 A HA -0.199 4.122 4.320 0.002 0.000 0.218 23 A C 2.316 179.677 177.584 -0.371 0.000 1.175 23 A CA 1.740 53.572 52.037 -0.342 0.000 0.628 23 A CB -0.500 18.415 19.000 -0.140 0.000 0.814 23 A HN 0.697 nan 8.150 nan 0.000 0.444 24 Q N -0.776 118.759 119.800 -0.441 0.000 2.123 24 Q HA -0.193 4.148 4.340 0.002 0.000 0.199 24 Q C 2.271 177.975 176.000 -0.494 0.000 0.966 24 Q CA 1.480 57.022 55.803 -0.435 0.000 0.845 24 Q CB -0.201 28.208 28.738 -0.548 0.000 0.907 24 Q HN 0.776 nan 8.270 nan 0.000 0.439 25 Q N 0.131 119.498 119.800 -0.722 0.000 2.084 25 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 25 Q C 2.228 178.002 176.000 -0.376 0.000 0.978 25 Q CA 0.968 56.429 55.803 -0.570 0.000 0.844 25 Q CB 0.038 28.403 28.738 -0.621 0.000 0.898 25 Q HN 0.292 nan 8.270 nan 0.000 0.426 26 Q N -0.013 119.524 119.800 -0.438 0.000 2.084 26 Q HA -0.118 4.223 4.340 0.002 0.000 0.202 26 Q C 2.131 178.002 176.000 -0.216 0.000 0.978 26 Q CA 1.510 57.116 55.803 -0.329 0.000 0.844 26 Q CB -0.357 28.143 28.738 -0.397 0.000 0.898 26 Q HN 0.400 nan 8.270 nan 0.000 0.426 27 A N 0.671 123.368 122.820 -0.205 0.000 1.940 27 A HA -0.154 4.168 4.320 0.002 0.000 0.219 27 A C 2.206 179.736 177.584 -0.089 0.000 1.176 27 A CA 1.160 53.123 52.037 -0.122 0.000 0.631 27 A CB -0.708 18.230 19.000 -0.103 0.000 0.814 27 A HN 0.345 nan 8.150 nan 0.000 0.446 28 L N -0.633 120.527 121.223 -0.105 0.000 2.217 28 L HA -0.114 4.227 4.340 0.002 0.000 0.211 28 L C 2.421 179.250 176.870 -0.070 0.000 1.107 28 L CA 0.472 55.275 54.840 -0.061 0.000 0.783 28 L CB -0.327 41.706 42.059 -0.043 0.000 0.919 28 L HN 0.250 nan 8.230 nan 0.000 0.442 29 V N -0.317 119.534 119.914 -0.106 0.000 2.261 29 V HA -0.322 3.799 4.120 0.002 0.000 0.246 29 V C 2.465 178.486 176.094 -0.120 0.000 1.047 29 V CA 1.997 64.234 62.300 -0.106 0.000 1.015 29 V CB -0.431 31.320 31.823 -0.120 0.000 0.642 29 V HN 0.455 nan 8.190 nan 0.000 0.446 30 Q N 0.242 119.965 119.800 -0.129 0.000 2.084 30 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 30 Q C 2.154 178.031 176.000 -0.204 0.000 0.978 30 Q CA 2.629 58.316 55.803 -0.194 0.000 0.844 30 Q CB -0.811 27.855 28.738 -0.120 0.000 0.898 30 Q HN 0.608 nan 8.270 nan 0.000 0.426 31 T N -0.144 114.393 114.554 -0.027 0.000 2.720 31 T HA -0.120 4.231 4.350 0.002 0.000 0.268 31 T C 1.900 176.633 174.700 0.054 0.000 1.037 31 T CA 1.491 63.652 62.100 0.102 0.000 1.144 31 T CB -0.413 68.501 68.868 0.075 0.000 0.864 31 T HN 0.298 nan 8.240 nan 0.000 0.444 32 S N 1.172 116.863 115.700 -0.015 0.000 2.419 32 S HA -0.012 4.459 4.470 0.002 0.000 0.233 32 S C 2.491 177.070 174.600 -0.035 0.000 1.016 32 S CA 0.800 58.994 58.200 -0.011 0.000 0.974 32 S CB -0.431 62.754 63.200 -0.025 0.000 0.786 32 S HN 0.591 nan 8.310 nan 0.000 0.492 33 A N 0.639 123.376 122.820 -0.138 0.000 1.902 33 A HA -0.076 4.245 4.320 0.002 0.000 0.217 33 A C 1.846 179.364 177.584 -0.110 0.000 1.181 33 A CA 1.305 53.231 52.037 -0.186 0.000 0.623 33 A CB -0.825 17.960 19.000 -0.358 0.000 0.818 33 A HN 0.519 nan 8.150 nan 0.000 0.443 34 Y N 0.107 120.416 120.300 0.016 0.000 2.200 34 Y HA -0.067 4.484 4.550 0.002 0.000 0.290 34 Y C 2.204 178.151 175.900 0.080 0.000 1.137 34 Y CA 1.001 59.119 58.100 0.030 0.000 1.163 34 Y CB -0.720 37.736 38.460 -0.007 0.000 0.988 34 Y HN 0.162 nan 8.280 nan 0.000 0.518 35 L N -1.195 120.150 121.223 0.203 0.000 2.046 35 L HA -0.199 4.142 4.340 0.002 0.000 0.208 35 L C 2.253 179.193 176.870 0.116 0.000 1.077 35 L CA 0.910 55.830 54.840 0.134 0.000 0.747 35 L CB -0.804 41.307 42.059 0.087 0.000 0.896 35 L HN 0.067 nan 8.230 nan 0.000 0.432 36 V N -0.678 119.292 119.914 0.094 0.000 2.490 36 V HA -0.304 3.817 4.120 0.002 0.000 0.250 36 V C 2.417 178.563 176.094 0.088 0.000 1.061 36 V CA 1.914 64.254 62.300 0.068 0.000 1.064 36 V CB -0.768 31.078 31.823 0.039 0.000 0.670 36 V HN 0.527 nan 8.190 nan 0.000 0.461 37 H N 0.131 119.233 119.070 0.052 0.000 2.387 37 H HA -0.130 4.427 4.556 0.002 0.000 0.299 37 H C 2.024 177.396 175.328 0.073 0.000 1.090 37 H CA 1.802 57.886 56.048 0.060 0.000 1.332 37 H CB -0.186 29.632 29.762 0.093 0.000 1.386 37 H HN 0.353 nan 8.280 nan 0.000 0.516 38 L N -0.229 121.053 121.223 0.098 0.000 2.079 38 L HA -0.172 4.169 4.340 0.002 0.000 0.210 38 L C 2.401 179.294 176.870 0.038 0.000 1.081 38 L CA 1.274 56.180 54.840 0.110 0.000 0.752 38 L CB -0.357 41.797 42.059 0.159 0.000 0.896 38 L HN 0.384 nan 8.230 nan 0.000 0.433 39 I N -0.363 120.215 120.570 0.013 0.000 2.252 39 I HA -0.272 3.899 4.170 0.002 0.000 0.245 39 I C 2.491 178.561 176.117 -0.078 0.000 1.102 39 I CA 1.239 62.532 61.300 -0.010 0.000 1.385 39 I CB -0.287 37.716 38.000 0.006 0.000 1.064 39 I HN 0.198 nan 8.210 nan 0.000 0.414 40 K N 0.445 120.776 120.400 -0.115 0.000 2.152 40 K HA -0.197 4.124 4.320 0.002 0.000 0.206 40 K C 1.793 178.271 176.600 -0.204 0.000 1.048 40 K CA 1.048 57.247 56.287 -0.147 0.000 0.933 40 K CB -0.100 32.303 32.500 -0.160 0.000 0.721 40 K HN 0.303 nan 8.250 nan 0.000 0.447 41 Q N -0.566 119.059 119.800 -0.291 0.000 2.482 41 Q HA 0.024 4.365 4.340 0.002 0.000 0.209 41 Q C 1.011 176.774 176.000 -0.394 0.000 0.961 41 Q CA 0.849 56.453 55.803 -0.331 0.000 0.945 41 Q CB 0.719 29.246 28.738 -0.351 0.000 1.012 41 Q HN 0.577 nan 8.270 nan 0.000 0.515 42 G N 0.706 109.344 108.800 -0.271 0.000 2.157 42 G HA2 -0.207 3.755 3.960 0.002 0.000 0.248 42 G HA3 -0.207 3.755 3.960 0.002 0.000 0.248 42 G C 0.022 174.807 174.900 -0.192 0.000 0.979 42 G CA -0.103 44.866 45.100 -0.217 0.000 0.650 42 G HN 0.383 nan 8.290 nan 0.000 0.529 43 H N 0.150 119.201 119.070 -0.031 0.000 2.505 43 H HA 0.536 5.093 4.556 0.002 0.000 0.355 43 H C 0.839 176.161 175.328 -0.011 0.000 1.179 43 H CA -0.182 55.856 56.048 -0.016 0.000 1.343 43 H CB 0.692 30.446 29.762 -0.013 0.000 1.501 43 H HN 0.293 nan 8.280 nan 0.000 0.569 44 R N 1.435 122.021 120.500 0.142 0.000 2.294 44 R HA 0.279 4.620 4.340 0.002 0.000 0.319 44 R C -0.573 175.760 176.300 0.054 0.000 0.984 44 R CA -0.973 55.170 56.100 0.071 0.000 0.861 44 R CB 1.336 31.667 30.300 0.052 0.000 1.104 44 R HN 0.182 nan 8.270 nan 0.000 0.451 45 L N 4.926 126.174 121.223 0.042 0.000 2.289 45 L HA 0.489 4.830 4.340 0.002 0.000 0.285 45 L C -0.935 175.944 176.870 0.014 0.000 1.049 45 L CA -0.135 54.721 54.840 0.026 0.000 0.804 45 L CB 1.046 43.126 42.059 0.035 0.000 1.195 45 L HN 0.568 nan 8.230 nan 0.000 0.428 46 I N 5.895 126.464 120.570 -0.001 0.000 2.468 46 I HA 0.409 4.580 4.170 0.002 0.000 0.285 46 I C -0.894 175.216 176.117 -0.013 0.000 1.039 46 I CA -0.670 60.625 61.300 -0.007 0.000 1.074 46 I CB 1.847 39.835 38.000 -0.020 0.000 1.228 46 I HN 0.244 nan 8.210 nan 0.000 0.436 47 V N 4.276 124.192 119.914 0.004 0.000 2.667 47 V HA 0.669 4.790 4.120 0.002 0.000 0.308 47 V C -0.048 176.053 176.094 0.013 0.000 1.048 47 V CA -0.435 61.873 62.300 0.014 0.000 0.928 47 V CB 1.911 33.760 31.823 0.043 0.000 1.004 47 V HN 0.774 nan 8.190 nan 0.000 0.444 48 S N 1.114 116.820 115.700 0.009 0.000 2.651 48 S HA 0.869 5.340 4.470 0.002 0.000 0.279 48 S C -1.426 173.194 174.600 0.033 0.000 1.148 48 S CA -0.519 57.659 58.200 -0.037 0.000 0.837 48 S CB 1.761 64.909 63.200 -0.087 0.000 1.138 48 S HN 1.239 nan 8.310 nan 0.000 0.478 49 H N -1.369 117.689 119.070 -0.020 0.000 3.042 49 H HA 0.718 5.275 4.556 0.002 0.000 0.346 49 H C -0.032 175.287 175.328 -0.015 0.000 1.294 49 H CA -0.559 55.480 56.048 -0.014 0.000 1.141 49 H CB 0.526 30.288 29.762 -0.000 0.000 1.872 49 H HN 0.791 nan 8.280 nan 0.000 0.541 50 G N -1.020 107.864 108.800 0.140 0.000 2.532 50 G HA2 0.395 4.357 3.960 0.002 0.000 0.291 50 G HA3 0.395 4.357 3.960 0.002 0.000 0.291 50 G C -0.229 174.774 174.900 0.173 0.000 1.349 50 G CA -0.634 44.514 45.100 0.080 0.000 1.038 50 G HN 1.156 nan 8.290 nan 0.000 0.518 51 N N -2.361 116.393 118.700 0.089 0.000 2.194 51 N HA 0.089 4.830 4.740 0.002 0.000 0.233 51 N C 1.405 176.938 175.510 0.037 0.000 1.392 51 N CA 0.408 53.509 53.050 0.086 0.000 0.790 51 N CB 0.109 38.647 38.487 0.085 0.000 1.291 51 N HN 0.622 nan 8.380 nan 0.000 0.518 52 G N 2.584 111.395 108.800 0.019 0.000 2.631 52 G HA2 -0.217 3.744 3.960 0.002 0.000 0.219 52 G HA3 -0.217 3.744 3.960 0.002 0.000 0.219 52 G C -0.717 174.172 174.900 -0.018 0.000 1.214 52 G CA 1.627 46.719 45.100 -0.013 0.000 0.785 52 G HN 0.303 nan 8.290 nan 0.000 0.596 53 P HA -0.064 nan 4.420 nan 0.000 0.215 53 P C 1.879 179.198 177.300 0.033 0.000 1.157 53 P CA 1.555 64.662 63.100 0.011 0.000 0.863 53 P CB -0.077 31.649 31.700 0.043 0.000 0.787 54 Q N -0.613 119.221 119.800 0.058 0.000 2.061 54 Q HA -0.119 4.222 4.340 0.002 0.000 0.204 54 Q C 2.249 178.272 176.000 0.039 0.000 0.984 54 Q CA 1.272 57.117 55.803 0.071 0.000 0.846 54 Q CB -1.690 27.097 28.738 0.081 0.000 0.902 54 Q HN 0.075 nan 8.270 nan 0.000 0.421 55 V N 0.196 120.121 119.914 0.019 0.000 2.515 55 V HA -0.108 4.013 4.120 0.002 0.000 0.250 55 V C 1.819 177.912 176.094 -0.001 0.000 1.058 55 V CA 2.010 64.314 62.300 0.005 0.000 1.064 55 V CB -0.683 31.138 31.823 -0.004 0.000 0.675 55 V HN 0.514 nan 8.190 nan 0.000 0.461 56 G N -0.290 108.503 108.800 -0.011 0.000 2.402 56 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 56 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 56 G C 1.394 176.299 174.900 0.008 0.000 1.162 56 G CA 0.796 45.883 45.100 -0.022 0.000 0.777 56 G HN 0.545 nan 8.290 nan 0.000 0.539 57 N N 0.247 118.962 118.700 0.024 0.000 2.142 57 N HA -0.069 4.672 4.740 0.002 0.000 0.186 57 N C 2.000 177.536 175.510 0.043 0.000 1.023 57 N CA 0.694 53.770 53.050 0.044 0.000 0.852 57 N CB -0.431 38.093 38.487 0.062 0.000 0.998 57 N HN 0.273 nan 8.380 nan 0.000 0.424 58 L N 0.487 121.732 121.223 0.037 0.000 2.093 58 L HA 0.005 4.346 4.340 0.002 0.000 0.208 58 L C 1.881 178.767 176.870 0.026 0.000 1.085 58 L CA 1.171 56.030 54.840 0.032 0.000 0.755 58 L CB -0.739 41.333 42.059 0.022 0.000 0.904 58 L HN 0.052 nan 8.230 nan 0.000 0.435 59 L N -0.843 120.392 121.223 0.021 0.000 2.083 59 L HA -0.174 4.167 4.340 0.002 0.000 0.209 59 L C 2.312 179.201 176.870 0.031 0.000 1.083 59 L CA 1.709 56.561 54.840 0.020 0.000 0.752 59 L CB -0.578 41.488 42.059 0.011 0.000 0.899 59 L HN 0.281 nan 8.230 nan 0.000 0.433 60 L N -1.497 119.749 121.223 0.038 0.000 2.201 60 L HA -0.213 4.128 4.340 0.002 0.000 0.212 60 L C 2.461 179.356 176.870 0.040 0.000 1.105 60 L CA 0.959 55.827 54.840 0.046 0.000 0.775 60 L CB -0.385 41.707 42.059 0.055 0.000 0.913 60 L HN 0.387 nan 8.230 nan 0.000 0.440 61 Q N -0.867 118.955 119.800 0.038 0.000 2.172 61 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 61 Q C 2.245 178.262 176.000 0.029 0.000 0.964 61 Q CA 0.818 56.642 55.803 0.035 0.000 0.855 61 Q CB 0.031 28.792 28.738 0.037 0.000 0.918 61 Q HN 0.451 nan 8.270 nan 0.000 0.444 62 Q N 0.741 120.557 119.800 0.026 0.000 2.084 62 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 62 Q C 1.929 177.942 176.000 0.023 0.000 0.978 62 Q CA 1.482 57.298 55.803 0.022 0.000 0.844 62 Q CB -0.276 28.474 28.738 0.019 0.000 0.898 62 Q HN 0.493 nan 8.270 nan 0.000 0.426 63 Q N 0.077 119.893 119.800 0.027 0.000 2.079 63 Q HA -0.074 4.267 4.340 0.002 0.000 0.200 63 Q C 1.914 177.929 176.000 0.025 0.000 0.974 63 Q CA 1.310 57.130 55.803 0.028 0.000 0.840 63 Q CB -0.074 28.686 28.738 0.036 0.000 0.898 63 Q HN 0.321 nan 8.270 nan 0.000 0.430 64 A N 0.380 123.216 122.820 0.027 0.000 1.978 64 A HA -0.037 4.284 4.320 0.002 0.000 0.220 64 A C 1.911 179.507 177.584 0.020 0.000 1.170 64 A CA 1.669 53.720 52.037 0.024 0.000 0.636 64 A CB -0.443 18.573 19.000 0.027 0.000 0.810 64 A HN 0.514 nan 8.150 nan 0.000 0.448 65 A N -0.927 121.904 122.820 0.019 0.000 2.508 65 A HA 0.368 4.689 4.320 0.002 0.000 0.257 65 A C 0.189 177.781 177.584 0.014 0.000 1.226 65 A CA 0.187 52.234 52.037 0.016 0.000 0.947 65 A CB -0.258 18.752 19.000 0.016 0.000 1.079 65 A HN 0.360 nan 8.150 nan 0.000 0.531 66 D N 1.886 122.295 120.400 0.015 0.000 2.520 66 D HA 0.323 4.965 4.640 0.002 0.000 0.243 66 D C 0.454 176.760 176.300 0.010 0.000 1.160 66 D CA 1.660 55.668 54.000 0.013 0.000 0.877 66 D CB 0.327 41.135 40.800 0.014 0.000 1.150 66 D HN 0.449 nan 8.370 nan 0.000 0.494 67 S N 1.525 117.231 115.700 0.009 0.000 2.636 67 S HA 0.198 4.669 4.470 0.002 0.000 0.268 67 S C 0.700 175.304 174.600 0.006 0.000 1.159 67 S CA -0.901 57.303 58.200 0.007 0.000 0.815 67 S CB 1.183 64.387 63.200 0.007 0.000 1.130 67 S HN 0.470 nan 8.310 nan 0.000 0.471 68 E N 1.082 121.285 120.200 0.005 0.000 2.110 68 E HA -0.183 4.168 4.350 0.002 0.000 0.193 68 E C 1.707 178.309 176.600 0.003 0.000 0.988 68 E CA 1.585 57.987 56.400 0.004 0.000 0.804 68 E CB -0.179 29.523 29.700 0.003 0.000 0.745 68 E HN 0.671 nan 8.360 nan 0.000 0.458 69 K N -0.732 119.670 120.400 0.004 0.000 2.296 69 K HA -0.029 4.292 4.320 0.002 0.000 0.200 69 K C 0.803 177.406 176.600 0.004 0.000 1.048 69 K CA 0.720 57.009 56.287 0.004 0.000 0.966 69 K CB 0.228 32.731 32.500 0.004 0.000 0.754 69 K HN -0.115 nan 8.250 nan 0.000 0.466 70 N N 1.492 120.195 118.700 0.006 0.000 2.726 70 N HA 0.298 5.039 4.740 0.002 0.000 0.253 70 N C -3.014 172.500 175.510 0.007 0.000 1.530 70 N CA -2.007 51.047 53.050 0.007 0.000 0.772 70 N CB 1.301 39.793 38.487 0.008 0.000 1.220 70 N HN -0.045 nan 8.380 nan 0.000 0.508 71 P HA 0.172 nan 4.420 nan 0.000 0.271 71 P C -0.536 176.769 177.300 0.008 0.000 1.218 71 P CA -0.322 62.782 63.100 0.007 0.000 0.780 71 P CB 0.626 32.329 31.700 0.005 0.000 0.901 72 A N 4.056 126.882 122.820 0.010 0.000 2.440 72 A HA 0.374 4.695 4.320 0.002 0.000 0.251 72 A C 0.364 177.954 177.584 0.009 0.000 1.089 72 A CA -0.140 51.904 52.037 0.012 0.000 0.779 72 A CB -0.414 18.595 19.000 0.015 0.000 1.022 72 A HN 0.414 nan 8.150 nan 0.000 0.492 73 M N 2.573 122.178 119.600 0.008 0.000 2.211 73 M HA 0.262 4.744 4.480 0.002 0.000 0.356 73 M C -2.168 174.136 176.300 0.007 0.000 1.216 73 M CA -2.152 53.151 55.300 0.006 0.000 1.134 73 M CB 0.134 32.736 32.600 0.003 0.000 1.564 73 M HN 0.348 nan 8.290 nan 0.000 0.463 74 P HA 0.001 nan 4.420 nan 0.000 0.271 74 P C 0.962 178.268 177.300 0.009 0.000 1.233 74 P CA -0.427 62.678 63.100 0.009 0.000 0.789 74 P CB 0.473 32.178 31.700 0.007 0.000 0.951 75 L N 2.285 123.516 121.223 0.013 0.000 2.043 75 L HA -0.209 4.132 4.340 0.002 0.000 0.212 75 L C 1.714 178.589 176.870 0.009 0.000 1.075 75 L CA 2.106 56.952 54.840 0.010 0.000 0.752 75 L CB -1.325 40.743 42.059 0.014 0.000 0.891 75 L HN 0.452 nan 8.230 nan 0.000 0.432 76 D N -2.752 117.656 120.400 0.013 0.000 2.117 76 D HA -0.203 4.438 4.640 0.002 0.000 0.197 76 D C 1.771 178.071 176.300 0.001 0.000 0.987 76 D CA 1.820 55.825 54.000 0.010 0.000 0.829 76 D CB -0.804 40.004 40.800 0.013 0.000 0.961 76 D HN 0.323 nan 8.370 nan 0.000 0.460 77 T N 0.081 114.635 114.554 -0.000 0.000 2.821 77 T HA -0.087 4.264 4.350 0.002 0.000 0.267 77 T C 2.165 176.862 174.700 -0.006 0.000 1.046 77 T CA 1.081 63.178 62.100 -0.005 0.000 1.139 77 T CB -0.456 68.409 68.868 -0.004 0.000 0.871 77 T HN 0.300 nan 8.240 nan 0.000 0.454 78 C N 0.865 120.164 119.300 -0.003 0.000 2.425 78 C HA 0.004 4.465 4.460 0.002 0.000 0.277 78 C C 2.802 177.788 174.990 -0.008 0.000 1.280 78 C CA 0.109 59.125 59.018 -0.004 0.000 1.744 78 C CB -1.120 26.620 27.740 -0.000 0.000 1.989 78 C HN 0.348 nan 8.230 nan 0.000 0.491 79 V N 1.343 121.253 119.914 -0.006 0.000 2.343 79 V HA -0.228 3.893 4.120 0.002 0.000 0.247 79 V C 2.704 178.792 176.094 -0.010 0.000 1.051 79 V CA 2.234 64.530 62.300 -0.008 0.000 1.036 79 V CB -1.179 30.639 31.823 -0.009 0.000 0.654 79 V HN 0.602 nan 8.190 nan 0.000 0.451 80 A N -0.645 122.168 122.820 -0.011 0.000 1.902 80 A HA -0.250 4.071 4.320 0.002 0.000 0.217 80 A C 2.229 179.801 177.584 -0.021 0.000 1.181 80 A CA 2.251 54.280 52.037 -0.013 0.000 0.623 80 A CB -0.479 18.514 19.000 -0.013 0.000 0.818 80 A HN 0.510 nan 8.150 nan 0.000 0.443 81 M N -0.113 119.472 119.600 -0.024 0.000 2.159 81 M HA -0.128 4.353 4.480 0.002 0.000 0.263 81 M C 2.332 178.594 176.300 -0.064 0.000 1.063 81 M CA 1.932 57.208 55.300 -0.039 0.000 1.110 81 M CB -0.674 31.908 32.600 -0.029 0.000 1.374 81 M HN 0.690 nan 8.290 nan 0.000 0.411 82 T N -1.992 112.533 114.554 -0.048 0.000 2.995 82 T HA -0.106 4.245 4.350 0.002 0.000 0.269 82 T C 1.630 176.306 174.700 -0.039 0.000 1.091 82 T CA 0.892 62.952 62.100 -0.068 0.000 1.128 82 T CB -0.299 68.559 68.868 -0.017 0.000 0.891 82 T HN 0.462 nan 8.240 nan 0.000 0.492 83 Q N 0.689 120.492 119.800 0.005 0.000 2.167 83 Q HA 0.062 4.404 4.340 0.002 0.000 0.202 83 Q C 2.654 178.651 176.000 -0.006 0.000 0.970 83 Q CA 1.273 57.111 55.803 0.058 0.000 0.855 83 Q CB -0.439 28.314 28.738 0.026 0.000 0.911 83 Q HN 0.734 nan 8.270 nan 0.000 0.438 84 G N 0.849 109.612 108.800 -0.061 0.000 2.394 84 G HA2 -0.251 3.710 3.960 0.002 0.000 0.214 84 G HA3 -0.251 3.710 3.960 0.002 0.000 0.214 84 G C 1.638 176.435 174.900 -0.172 0.000 1.176 84 G CA 1.020 46.069 45.100 -0.086 0.000 0.786 84 G HN 0.456 nan 8.290 nan 0.000 0.533 85 S N 0.976 116.491 115.700 -0.307 0.000 2.338 85 S HA -0.038 4.433 4.470 0.002 0.000 0.218 85 S C 2.357 176.249 174.600 -1.179 0.000 1.032 85 S CA 1.219 59.011 58.200 -0.680 0.000 0.999 85 S CB -0.528 62.248 63.200 -0.707 0.000 0.905 85 S HN 0.294 nan 8.310 nan 0.000 0.439 86 I N 2.479 122.533 120.570 -0.860 0.000 2.252 86 I HA -0.040 4.131 4.170 0.002 0.000 0.245 86 I C 2.932 178.790 176.117 -0.432 0.000 1.102 86 I CA 1.129 62.016 61.300 -0.688 0.000 1.385 86 I CB -1.110 36.525 38.000 -0.608 0.000 1.064 86 I HN 0.491 nan 8.210 nan 0.000 0.414 87 G N 0.359 109.011 108.800 -0.246 0.000 2.422 87 G HA2 -0.332 3.629 3.960 0.002 0.000 0.218 87 G HA3 -0.332 3.629 3.960 0.002 0.000 0.218 87 G C 1.617 176.522 174.900 0.009 0.000 1.146 87 G CA 0.790 45.862 45.100 -0.047 0.000 0.769 87 G HN 0.378 nan 8.290 nan 0.000 0.547 88 Y N 0.684 120.879 120.300 -0.175 0.000 2.133 88 Y HA -0.097 4.454 4.550 0.002 0.000 0.287 88 Y C 2.456 178.398 175.900 0.071 0.000 1.134 88 Y CA 1.053 59.108 58.100 -0.076 0.000 1.133 88 Y CB -0.635 37.751 38.460 -0.124 0.000 0.987 88 Y HN 0.268 nan 8.280 nan 0.000 0.502 89 W N 0.187 121.286 121.300 -0.335 0.000 2.335 89 W HA -0.197 4.465 4.660 0.003 0.000 0.311 89 W C 2.410 178.776 176.519 -0.254 0.000 1.213 89 W CA 1.287 58.371 57.345 -0.436 0.000 1.274 89 W CB -1.598 27.683 29.460 -0.299 0.000 1.148 89 W HN 0.253 nan 8.180 nan 0.000 0.498 90 L N 1.572 122.829 121.223 0.057 0.000 2.027 90 L HA -0.184 4.157 4.340 0.002 0.000 0.206 90 L C 2.671 179.553 176.870 0.021 0.000 1.074 90 L CA 2.893 57.742 54.840 0.016 0.000 0.745 90 L CB -1.344 40.702 42.059 -0.021 0.000 0.898 90 L HN -0.010 nan 8.230 nan 0.000 0.433 91 S N -1.030 114.693 115.700 0.039 0.000 2.382 91 S HA -0.213 4.259 4.470 0.002 0.000 0.228 91 S C 1.999 176.629 174.600 0.051 0.000 1.027 91 S CA 1.216 59.449 58.200 0.055 0.000 0.991 91 S CB -1.075 62.173 63.200 0.081 0.000 0.823 91 S HN 0.669 nan 8.310 nan 0.000 0.469 92 N N 2.309 121.035 118.700 0.043 0.000 2.188 92 N HA -0.033 4.708 4.740 0.002 0.000 0.184 92 N C 1.898 177.404 175.510 -0.007 0.000 1.018 92 N CA 1.403 54.470 53.050 0.028 0.000 0.858 92 N CB -0.497 37.970 38.487 -0.034 0.000 0.989 92 N HN 0.540 nan 8.380 nan 0.000 0.426 93 A N 1.456 124.259 122.820 -0.028 0.000 1.898 93 A HA -0.013 4.309 4.320 0.002 0.000 0.216 93 A C 2.485 180.058 177.584 -0.019 0.000 1.181 93 A CA 0.649 52.663 52.037 -0.038 0.000 0.620 93 A CB -0.654 18.315 19.000 -0.051 0.000 0.819 93 A HN 0.313 nan 8.150 nan 0.000 0.442 94 L N -0.434 120.789 121.223 -0.001 0.000 2.046 94 L HA -0.221 4.120 4.340 0.002 0.000 0.208 94 L C 2.528 179.404 176.870 0.009 0.000 1.077 94 L CA 1.733 56.577 54.840 0.008 0.000 0.747 94 L CB -0.535 41.536 42.059 0.021 0.000 0.896 94 L HN 0.570 nan 8.230 nan 0.000 0.432 95 N N -0.200 118.510 118.700 0.016 0.000 2.120 95 N HA -0.278 4.463 4.740 0.002 0.000 0.188 95 N C 1.897 177.412 175.510 0.009 0.000 1.024 95 N CA 1.452 54.513 53.050 0.018 0.000 0.852 95 N CB -0.034 38.471 38.487 0.030 0.000 1.003 95 N HN 0.289 nan 8.380 nan 0.000 0.424 96 Q N -0.254 119.547 119.800 0.001 0.000 2.079 96 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 96 Q C 1.269 177.261 176.000 -0.014 0.000 0.974 96 Q CA 1.157 56.955 55.803 -0.008 0.000 0.840 96 Q CB 0.020 28.747 28.738 -0.019 0.000 0.898 96 Q HN 0.371 nan 8.270 nan 0.000 0.430 97 E N 0.412 120.601 120.200 -0.019 0.000 2.152 97 E HA -0.094 4.257 4.350 0.002 0.000 0.192 97 E C 2.092 178.687 176.600 -0.009 0.000 0.983 97 E CA 0.538 56.925 56.400 -0.023 0.000 0.818 97 E CB -0.032 29.649 29.700 -0.032 0.000 0.758 97 E HN 0.433 nan 8.360 nan 0.000 0.467 98 L N 1.143 122.365 121.223 -0.001 0.000 2.093 98 L HA -0.155 4.186 4.340 0.002 0.000 0.208 98 L C 2.009 178.880 176.870 0.001 0.000 1.085 98 L CA 0.794 55.636 54.840 0.003 0.000 0.755 98 L CB -0.298 41.766 42.059 0.008 0.000 0.904 98 L HN 0.061 nan 8.230 nan 0.000 0.435 99 N N 0.172 118.873 118.700 0.001 0.000 2.171 99 N HA -0.192 4.549 4.740 0.002 0.000 0.184 99 N C 1.741 177.249 175.510 -0.003 0.000 1.021 99 N CA 1.042 54.092 53.050 0.000 0.000 0.854 99 N CB -0.131 38.358 38.487 0.002 0.000 0.994 99 N HN 0.276 nan 8.380 nan 0.000 0.426 100 K N 0.760 121.156 120.400 -0.007 0.000 2.280 100 K HA 0.036 4.357 4.320 0.002 0.000 0.202 100 K C 1.408 178.004 176.600 -0.007 0.000 1.047 100 K CA 1.002 57.283 56.287 -0.010 0.000 0.942 100 K CB 0.068 32.557 32.500 -0.019 0.000 0.739 100 K HN 0.097 nan 8.250 nan 0.000 0.457 101 A N -0.110 122.708 122.820 -0.004 0.000 2.238 101 A HA 0.241 4.562 4.320 0.002 0.000 0.210 101 A C 1.303 178.887 177.584 -0.000 0.000 1.179 101 A CA 0.635 52.672 52.037 0.001 0.000 0.827 101 A CB -0.109 18.894 19.000 0.005 0.000 0.856 101 A HN 0.468 nan 8.150 nan 0.000 0.488 102 G N -0.534 108.266 108.800 -0.001 0.000 2.153 102 G HA2 -0.238 3.723 3.960 0.002 0.000 0.252 102 G HA3 -0.238 3.723 3.960 0.002 0.000 0.252 102 G C 0.086 174.986 174.900 -0.001 0.000 0.994 102 G CA 0.468 45.567 45.100 -0.001 0.000 0.698 102 G HN 0.483 nan 8.290 nan 0.000 0.521 103 I N 0.450 121.020 120.570 -0.001 0.000 2.365 103 I HA 0.302 4.473 4.170 0.002 0.000 0.291 103 I C 0.168 176.286 176.117 0.002 0.000 1.004 103 I CA -0.643 60.656 61.300 -0.001 0.000 1.311 103 I CB 1.247 39.246 38.000 -0.002 0.000 1.401 103 I HN -0.207 nan 8.210 nan 0.000 0.491 104 K N 7.237 127.638 120.400 0.001 0.000 2.299 104 K HA 0.491 4.812 4.320 0.002 0.000 0.268 104 K C -0.842 175.761 176.600 0.005 0.000 1.075 104 K CA -0.308 55.981 56.287 0.004 0.000 0.936 104 K CB 0.921 33.423 32.500 0.003 0.000 1.228 104 K HN 0.534 nan 8.250 nan 0.000 0.454 105 K N 2.006 122.411 120.400 0.008 0.000 2.546 105 K HA 0.259 4.580 4.320 0.002 0.000 0.264 105 K C -0.664 175.944 176.600 0.014 0.000 0.937 105 K CA -0.740 55.553 56.287 0.010 0.000 0.833 105 K CB 2.553 35.060 32.500 0.010 0.000 1.378 105 K HN 0.349 nan 8.250 nan 0.000 0.432 106 Q N 1.036 120.845 119.800 0.015 0.000 2.259 106 Q HA 0.484 4.825 4.340 0.002 0.000 0.246 106 Q C -0.715 175.297 176.000 0.021 0.000 0.920 106 Q CA -0.778 55.035 55.803 0.018 0.000 0.895 106 Q CB 1.805 30.553 28.738 0.016 0.000 1.220 106 Q HN 0.184 nan 8.270 nan 0.000 0.439 107 V N 0.850 120.780 119.914 0.026 0.000 2.604 107 V HA 0.835 4.957 4.120 0.002 0.000 0.305 107 V C -0.902 175.212 176.094 0.034 0.000 1.043 107 V CA -0.691 61.627 62.300 0.031 0.000 0.888 107 V CB 1.716 33.560 31.823 0.035 0.000 0.995 107 V HN 0.843 nan 8.190 nan 0.000 0.429 108 A N 2.672 125.512 122.820 0.033 0.000 2.427 108 A HA 0.796 5.117 4.320 0.002 0.000 0.298 108 A C -0.456 177.150 177.584 0.037 0.000 1.036 108 A CA -0.508 51.548 52.037 0.033 0.000 0.701 108 A CB 1.845 20.860 19.000 0.024 0.000 1.250 108 A HN 0.653 nan 8.150 nan 0.000 0.412 109 T N 1.852 116.431 114.554 0.041 0.000 2.767 109 T HA 0.542 4.893 4.350 0.002 0.000 0.284 109 T C -0.414 174.305 174.700 0.032 0.000 0.973 109 T CA -0.237 61.891 62.100 0.046 0.000 0.996 109 T CB 1.054 69.957 68.868 0.059 0.000 0.927 109 T HN 0.517 nan 8.240 nan 0.000 0.456 110 V N 5.057 124.987 119.914 0.027 0.000 2.417 110 V HA 0.374 4.495 4.120 0.002 0.000 0.291 110 V C 0.262 176.367 176.094 0.018 0.000 1.024 110 V CA -1.017 61.295 62.300 0.020 0.000 0.861 110 V CB 1.487 33.319 31.823 0.015 0.000 0.985 110 V HN 0.774 nan 8.190 nan 0.000 0.436 111 L N 4.265 125.498 121.223 0.017 0.000 2.499 111 L HA 0.266 4.607 4.340 0.002 0.000 0.273 111 L C 0.354 177.235 176.870 0.019 0.000 1.195 111 L CA 0.625 55.473 54.840 0.013 0.000 0.882 111 L CB 0.409 42.474 42.059 0.011 0.000 1.133 111 L HN 0.666 nan 8.230 nan 0.000 0.483 112 T N 3.114 117.673 114.554 0.009 0.000 2.841 112 T HA 0.361 4.712 4.350 0.002 0.000 0.285 112 T C -0.498 174.213 174.700 0.019 0.000 0.991 112 T CA -0.720 61.391 62.100 0.018 0.000 0.966 112 T CB 1.654 70.519 68.868 -0.005 0.000 0.962 112 T HN 0.464 nan 8.240 nan 0.000 0.438 113 Q N 1.866 121.694 119.800 0.047 0.000 2.290 113 Q HA 0.624 4.965 4.340 0.002 0.000 0.259 113 Q C -0.896 175.135 176.000 0.052 0.000 0.941 113 Q CA -0.813 55.008 55.803 0.031 0.000 0.912 113 Q CB 2.033 30.770 28.738 -0.002 0.000 1.244 113 Q HN 0.385 nan 8.270 nan 0.000 0.441 114 V N 3.343 123.275 119.914 0.031 0.000 2.417 114 V HA 0.274 4.396 4.120 0.002 0.000 0.291 114 V C -0.047 176.071 176.094 0.040 0.000 1.024 114 V CA -0.817 61.505 62.300 0.037 0.000 0.861 114 V CB 1.698 33.533 31.823 0.020 0.000 0.985 114 V HN 0.539 nan 8.190 nan 0.000 0.436 115 V N 6.225 126.169 119.914 0.049 0.000 2.583 115 V HA 0.467 4.588 4.120 0.002 0.000 0.287 115 V C 0.229 176.354 176.094 0.052 0.000 1.051 115 V CA -0.094 62.234 62.300 0.047 0.000 1.010 115 V CB 1.341 33.194 31.823 0.050 0.000 0.988 115 V HN 0.771 nan 8.190 nan 0.000 0.478 116 V N 0.792 120.749 119.914 0.071 0.000 3.074 116 V HA 0.680 4.801 4.120 0.002 0.000 0.314 116 V C -0.709 175.452 176.094 0.112 0.000 1.117 116 V CA -0.954 61.403 62.300 0.095 0.000 1.014 116 V CB 2.220 34.127 31.823 0.140 0.000 1.057 116 V HN 0.701 nan 8.190 nan 0.000 0.438 117 D N 2.972 123.445 120.400 0.123 0.000 2.313 117 D HA 0.424 5.065 4.640 0.002 0.000 0.239 117 D C -1.445 174.961 176.300 0.177 0.000 1.142 117 D CA -2.130 51.932 54.000 0.104 0.000 0.847 117 D CB 2.069 42.911 40.800 0.069 0.000 1.082 117 D HN 0.482 nan 8.370 nan 0.000 0.480 118 P HA -0.098 nan 4.420 nan 0.000 0.223 118 P C 0.669 177.949 177.300 -0.034 0.000 1.144 118 P CA 0.514 63.524 63.100 -0.150 0.000 0.783 118 P CB 0.274 31.842 31.700 -0.221 0.000 0.771 119 A N -0.734 122.117 122.820 0.052 0.000 2.251 119 A HA 0.016 4.337 4.320 0.002 0.000 0.209 119 A C 1.048 178.703 177.584 0.119 0.000 1.187 119 A CA -0.100 51.974 52.037 0.061 0.000 0.823 119 A CB -0.830 18.187 19.000 0.029 0.000 0.846 119 A HN 0.067 nan 8.150 nan 0.000 0.486 120 D N 0.697 121.220 120.400 0.206 0.000 2.488 120 D HA -0.034 4.608 4.640 0.002 0.000 0.238 120 D C 0.606 176.991 176.300 0.141 0.000 1.138 120 D CA 0.307 54.394 54.000 0.145 0.000 0.873 120 D CB 0.607 41.476 40.800 0.115 0.000 1.183 120 D HN 0.446 nan 8.370 nan 0.000 0.458 121 E N 2.245 122.471 120.200 0.043 0.000 2.338 121 E HA -0.138 4.213 4.350 0.002 0.000 0.197 121 E C 1.716 178.315 176.600 -0.002 0.000 1.007 121 E CA 0.483 56.902 56.400 0.032 0.000 0.849 121 E CB 0.093 29.795 29.700 0.004 0.000 0.774 121 E HN 0.550 nan 8.360 nan 0.000 0.506 122 A N 1.013 123.780 122.820 -0.089 0.000 1.940 122 A HA -0.184 4.137 4.320 0.002 0.000 0.219 122 A C 1.697 179.169 177.584 -0.187 0.000 1.176 122 A CA 1.126 53.045 52.037 -0.196 0.000 0.631 122 A CB -0.743 18.044 19.000 -0.354 0.000 0.814 122 A HN 0.182 nan 8.150 nan 0.000 0.446 123 F N -0.232 119.705 119.950 -0.021 0.000 2.494 123 F HA -0.037 4.490 4.527 0.001 0.000 0.298 123 F C 2.160 177.954 175.800 -0.010 0.000 1.106 123 F CA 1.439 59.430 58.000 -0.016 0.000 1.452 123 F CB 0.007 38.998 39.000 -0.016 0.000 1.085 123 F HN 0.194 nan 8.300 nan 0.000 0.569 124 K N -1.084 119.394 120.400 0.130 0.000 2.370 124 K HA 0.066 4.387 4.320 0.002 0.000 0.194 124 K C 0.190 176.816 176.600 0.044 0.000 1.070 124 K CA 0.193 56.529 56.287 0.082 0.000 0.998 124 K CB 0.261 32.801 32.500 0.066 0.000 0.911 124 K HN -0.009 nan 8.250 nan 0.000 0.533 125 N N 1.481 120.191 118.700 0.016 0.000 2.716 125 N HA 0.201 4.942 4.740 0.002 0.000 0.253 125 N C -3.053 172.442 175.510 -0.026 0.000 1.170 125 N CA -2.071 50.980 53.050 0.001 0.000 0.807 125 N CB 1.169 39.654 38.487 -0.002 0.000 1.183 125 N HN -0.247 nan 8.380 nan 0.000 0.524 126 P HA 0.110 nan 4.420 nan 0.000 0.263 126 P C 0.207 177.482 177.300 -0.042 0.000 1.195 126 P CA 0.166 63.240 63.100 -0.043 0.000 0.762 126 P CB 0.933 32.619 31.700 -0.023 0.000 0.799 127 T N -0.471 114.046 114.554 -0.062 0.000 2.993 127 T HA 0.123 4.474 4.350 0.002 0.000 0.260 127 T C 0.445 175.111 174.700 -0.058 0.000 0.939 127 T CA -0.255 61.816 62.100 -0.049 0.000 0.886 127 T CB -0.042 68.802 68.868 -0.041 0.000 1.209 127 T HN 0.191 nan 8.240 nan 0.000 0.518 128 K N 4.315 124.671 120.400 -0.073 0.000 2.285 128 K HA 0.340 4.661 4.320 0.002 0.000 0.286 128 K C -2.655 173.886 176.600 -0.099 0.000 1.072 128 K CA -2.275 53.969 56.287 -0.073 0.000 0.913 128 K CB 0.781 33.239 32.500 -0.069 0.000 1.067 128 K HN 0.134 nan 8.250 nan 0.000 0.479 129 P HA 0.108 nan 4.420 nan 0.000 0.281 129 P C -0.602 176.597 177.300 -0.169 0.000 1.252 129 P CA -0.154 62.849 63.100 -0.161 0.000 0.778 129 P CB 0.541 32.148 31.700 -0.155 0.000 0.895 130 I N -1.240 119.208 120.570 -0.204 0.000 3.074 130 I HA 0.850 5.021 4.170 0.002 0.000 0.310 130 I C 0.232 176.235 176.117 -0.189 0.000 1.153 130 I CA -0.834 60.368 61.300 -0.163 0.000 0.993 130 I CB 1.950 39.880 38.000 -0.117 0.000 1.237 130 I HN 0.663 nan 8.210 nan 0.000 0.443 131 G N 2.829 111.553 108.800 -0.126 0.000 2.693 131 G HA2 -0.126 3.835 3.960 0.002 0.000 0.226 131 G HA3 -0.126 3.835 3.960 0.002 0.000 0.226 131 G C -2.923 171.899 174.900 -0.130 0.000 1.354 131 G CA -0.253 44.792 45.100 -0.091 0.000 0.873 131 G HN 0.775 nan 8.290 nan 0.000 0.562 132 P HA 0.571 nan 4.420 nan 0.000 0.276 132 P C -0.565 176.728 177.300 -0.011 0.000 1.244 132 P CA -0.427 62.679 63.100 0.010 0.000 0.801 132 P CB 0.548 32.308 31.700 0.100 0.000 1.006 133 F N 0.492 120.512 119.950 0.118 0.000 2.427 133 F HA 0.301 4.830 4.527 0.002 0.000 0.352 133 F C 0.900 176.809 175.800 0.181 0.000 1.100 133 F CA 0.097 58.189 58.000 0.154 0.000 1.191 133 F CB 0.435 39.499 39.000 0.107 0.000 1.128 133 F HN -0.005 nan 8.300 nan 0.000 0.533 134 L N 1.575 123.049 121.223 0.418 0.000 2.279 134 L HA 0.567 4.908 4.340 0.002 0.000 0.262 134 L C 0.181 177.239 176.870 0.313 0.000 1.019 134 L CA -1.152 53.864 54.840 0.293 0.000 0.823 134 L CB 2.227 44.413 42.059 0.211 0.000 1.358 134 L HN 0.594 nan 8.230 nan 0.000 0.432 135 T N -3.690 110.966 114.554 0.169 0.000 2.788 135 T HA 0.073 4.424 4.350 0.002 0.000 0.287 135 T C 0.818 175.502 174.700 -0.026 0.000 1.007 135 T CA -0.415 61.775 62.100 0.149 0.000 1.005 135 T CB 1.382 70.288 68.868 0.062 0.000 1.012 135 T HN 0.791 nan 8.240 nan 0.000 0.530 136 E N 0.451 120.570 120.200 -0.135 0.000 2.153 136 E HA -0.130 4.221 4.350 0.002 0.000 0.194 136 E C 2.243 178.559 176.600 -0.473 0.000 0.988 136 E CA 1.059 57.052 56.400 -0.677 0.000 0.811 136 E CB -0.578 28.851 29.700 -0.452 0.000 0.746 136 E HN 0.787 nan 8.360 nan 0.000 0.466 137 A N 1.152 123.827 122.820 -0.242 0.000 1.877 137 A HA -0.221 4.100 4.320 0.002 0.000 0.216 137 A C 1.936 179.392 177.584 -0.213 0.000 1.186 137 A CA 1.678 53.600 52.037 -0.193 0.000 0.620 137 A CB -0.500 18.436 19.000 -0.106 0.000 0.822 137 A HN 0.351 nan 8.150 nan 0.000 0.443 138 E N -0.205 119.885 120.200 -0.184 0.000 2.106 138 E HA -0.076 4.275 4.350 0.002 0.000 0.192 138 E C 2.284 178.676 176.600 -0.346 0.000 0.984 138 E CA 0.832 57.122 56.400 -0.183 0.000 0.806 138 E CB -0.292 29.355 29.700 -0.089 0.000 0.750 138 E HN 0.616 nan 8.360 nan 0.000 0.458 139 A N 1.830 124.358 122.820 -0.487 0.000 1.902 139 A HA -0.226 4.096 4.320 0.002 0.000 0.217 139 A C 1.966 179.117 177.584 -0.723 0.000 1.181 139 A CA 1.411 52.916 52.037 -0.888 0.000 0.623 139 A CB -0.279 18.241 19.000 -0.799 0.000 0.818 139 A HN 0.042 nan 8.150 nan 0.000 0.443 140 K N -0.367 119.736 120.400 -0.495 0.000 2.057 140 K HA -0.162 4.159 4.320 0.002 0.000 0.207 140 K C 1.922 178.369 176.600 -0.255 0.000 1.049 140 K CA 1.623 57.707 56.287 -0.338 0.000 0.931 140 K CB -0.179 32.161 32.500 -0.266 0.000 0.714 140 K HN 0.629 nan 8.250 nan 0.000 0.440 141 E N 0.240 120.295 120.200 -0.241 0.000 2.150 141 E HA -0.136 4.215 4.350 0.002 0.000 0.193 141 E C 1.832 178.334 176.600 -0.163 0.000 0.985 141 E CA 0.864 57.166 56.400 -0.164 0.000 0.814 141 E CB -0.005 29.617 29.700 -0.130 0.000 0.752 141 E HN 0.304 nan 8.360 nan 0.000 0.466 142 A N 0.473 123.131 122.820 -0.270 0.000 2.119 142 A HA -0.026 4.295 4.320 0.002 0.000 0.216 142 A C 1.894 179.420 177.584 -0.097 0.000 1.152 142 A CA 0.669 52.582 52.037 -0.207 0.000 0.708 142 A CB -0.186 18.571 19.000 -0.405 0.000 0.805 142 A HN 0.128 nan 8.150 nan 0.000 0.460 143 M N -0.808 118.699 119.600 -0.154 0.000 2.495 143 M HA 0.039 4.520 4.480 0.002 0.000 0.237 143 M C 1.409 177.700 176.300 -0.016 0.000 1.131 143 M CA 0.193 55.477 55.300 -0.028 0.000 1.032 143 M CB 0.243 32.813 32.600 -0.049 0.000 1.513 143 M HN 0.241 nan 8.290 nan 0.000 0.488 144 Q N 0.155 119.931 119.800 -0.039 0.000 2.437 144 Q HA 0.039 4.380 4.340 0.002 0.000 0.210 144 Q C 1.639 177.638 176.000 -0.002 0.000 0.972 144 Q CA 1.013 56.801 55.803 -0.025 0.000 0.903 144 Q CB 0.060 28.777 28.738 -0.036 0.000 0.967 144 Q HN 0.544 nan 8.270 nan 0.000 0.486 145 A N -1.437 121.391 122.820 0.014 0.000 2.390 145 A HA 0.474 4.795 4.320 0.002 0.000 0.232 145 A C 1.377 178.983 177.584 0.036 0.000 1.233 145 A CA 0.866 52.917 52.037 0.024 0.000 0.907 145 A CB 0.523 19.541 19.000 0.030 0.000 0.967 145 A HN 0.344 nan 8.150 nan 0.000 0.512 146 G N -1.494 107.333 108.800 0.045 0.000 2.380 146 G HA2 0.185 4.146 3.960 0.002 0.000 0.197 146 G HA3 0.185 4.146 3.960 0.002 0.000 0.197 146 G C 0.637 175.586 174.900 0.081 0.000 1.001 146 G CA 0.051 45.182 45.100 0.053 0.000 0.668 146 G HN 1.470 nan 8.290 nan 0.000 0.483 147 A N 0.278 123.166 122.820 0.114 0.000 2.492 147 A HA 0.576 4.897 4.320 0.002 0.000 0.236 147 A C 0.311 178.026 177.584 0.218 0.000 1.078 147 A CA 0.777 52.915 52.037 0.169 0.000 0.773 147 A CB 0.102 19.271 19.000 0.282 0.000 1.023 147 A HN 0.884 nan 8.150 nan 0.000 0.504 148 I N 0.527 121.213 120.570 0.194 0.000 2.436 148 I HA 0.424 4.596 4.170 0.002 0.000 0.289 148 I C -1.217 175.037 176.117 0.227 0.000 1.010 148 I CA -0.158 61.271 61.300 0.214 0.000 1.098 148 I CB 1.620 39.685 38.000 0.108 0.000 1.266 148 I HN 0.495 nan 8.210 nan 0.000 0.434 149 F N 4.820 124.841 119.950 0.119 0.000 2.522 149 F HA 0.585 5.113 4.527 0.002 0.000 0.324 149 F C 0.032 176.040 175.800 0.347 0.000 1.077 149 F CA -0.714 57.412 58.000 0.209 0.000 0.944 149 F CB 1.908 41.048 39.000 0.233 0.000 1.175 149 F HN 0.188 nan 8.300 nan 0.000 0.468 150 K N 1.074 121.727 120.400 0.423 0.000 2.426 150 K HA 0.314 4.635 4.320 0.002 0.000 0.251 150 K C -1.131 175.434 176.600 -0.059 0.000 0.941 150 K CA -1.012 55.408 56.287 0.223 0.000 0.808 150 K CB 2.907 35.442 32.500 0.057 0.000 1.265 150 K HN 0.640 nan 8.250 nan 0.000 0.432 151 E N 1.949 121.752 120.200 -0.662 0.000 2.301 151 E HA 0.081 4.432 4.350 0.002 0.000 0.275 151 E C -1.028 175.311 176.600 -0.434 0.000 1.030 151 E CA -0.445 55.326 56.400 -1.048 0.000 0.852 151 E CB 0.845 29.412 29.700 -1.887 0.000 1.060 151 E HN 0.378 nan 8.360 nan 0.000 0.401 152 D N 3.452 123.695 120.400 -0.263 0.000 2.464 152 D HA 0.215 4.856 4.640 0.002 0.000 0.243 152 D C -0.628 175.608 176.300 -0.108 0.000 1.104 152 D CA -0.297 53.663 54.000 -0.067 0.000 0.883 152 D CB 1.414 42.328 40.800 0.189 0.000 1.050 152 D HN 0.581 nan 8.370 nan 0.000 0.524 153 A N 1.191 123.936 122.820 -0.125 0.000 2.591 153 A HA 0.320 4.641 4.320 0.002 0.000 0.244 153 A C 1.585 179.124 177.584 -0.075 0.000 1.031 153 A CA 1.120 53.099 52.037 -0.097 0.000 0.767 153 A CB -0.176 18.784 19.000 -0.067 0.000 0.942 153 A HN 0.882 nan 8.150 nan 0.000 0.514 154 G N 2.380 111.142 108.800 -0.063 0.000 2.184 154 G HA2 -0.312 3.649 3.960 0.002 0.000 0.264 154 G HA3 -0.312 3.649 3.960 0.002 0.000 0.264 154 G C 0.953 175.786 174.900 -0.111 0.000 0.975 154 G CA 0.985 46.046 45.100 -0.064 0.000 0.642 154 G HN 0.892 nan 8.290 nan 0.000 0.536 155 R N -0.651 119.760 120.500 -0.148 0.000 2.383 155 R HA 0.494 4.835 4.340 0.002 0.000 0.205 155 R C 1.234 177.433 176.300 -0.168 0.000 0.875 155 R CA 0.804 56.707 56.100 -0.329 0.000 1.039 155 R CB 1.038 30.966 30.300 -0.620 0.000 1.267 155 R HN 1.413 nan 8.270 nan 0.000 0.635 156 G N 0.299 109.140 108.800 0.068 0.000 2.316 156 G HA2 -0.091 3.870 3.960 0.002 0.000 0.349 156 G HA3 -0.091 3.870 3.960 0.002 0.000 0.349 156 G C -1.935 173.152 174.900 0.313 0.000 1.274 156 G CA -0.979 44.302 45.100 0.302 0.000 1.018 156 G HN 0.061 nan 8.290 nan 0.000 0.486 157 W N 0.415 121.905 121.300 0.317 0.000 2.570 157 W HA 0.857 5.518 4.660 0.002 0.000 0.337 157 W C 0.722 177.418 176.519 0.296 0.000 1.067 157 W CA -0.599 56.926 57.345 0.300 0.000 1.229 157 W CB 1.562 31.197 29.460 0.291 0.000 1.355 157 W HN 0.577 nan 8.180 nan 0.000 0.555 158 R N 1.423 122.124 120.500 0.336 0.000 2.725 158 R HA 0.324 4.665 4.340 0.002 0.000 0.277 158 R C -0.626 175.348 176.300 -0.543 0.000 0.987 158 R CA -1.409 54.641 56.100 -0.084 0.000 0.901 158 R CB 2.566 32.665 30.300 -0.335 0.000 1.207 158 R HN 0.401 nan 8.270 nan 0.000 0.463 159 K N 1.985 121.692 120.400 -1.156 0.000 2.401 159 K HA 0.170 4.491 4.320 0.002 0.000 0.278 159 K C -0.325 175.963 176.600 -0.520 0.000 1.018 159 K CA -0.268 55.243 56.287 -1.295 0.000 0.981 159 K CB 0.618 32.541 32.500 -0.962 0.000 0.933 159 K HN 0.412 nan 8.250 nan 0.000 0.477 160 V N 2.145 121.858 119.914 -0.335 0.000 2.667 160 V HA 0.726 4.848 4.120 0.002 0.000 0.308 160 V C -0.266 175.752 176.094 -0.127 0.000 1.048 160 V CA -0.878 61.316 62.300 -0.176 0.000 0.928 160 V CB 1.242 33.007 31.823 -0.098 0.000 1.004 160 V HN 0.607 nan 8.190 nan 0.000 0.444 161 V N -0.030 119.821 119.914 -0.106 0.000 3.102 161 V HA 0.793 4.914 4.120 0.002 0.000 0.312 161 V C -2.955 173.079 176.094 -0.100 0.000 1.135 161 V CA -2.926 59.324 62.300 -0.083 0.000 1.022 161 V CB 1.745 33.522 31.823 -0.076 0.000 1.056 161 V HN 0.745 nan 8.190 nan 0.000 0.436 162 P HA 0.193 nan 4.420 nan 0.000 0.264 162 P C -0.342 176.795 177.300 -0.273 0.000 1.193 162 P CA 0.512 63.472 63.100 -0.234 0.000 0.763 162 P CB 0.759 32.267 31.700 -0.319 0.000 0.810 163 S N 3.918 119.454 115.700 -0.273 0.000 2.060 163 S HA 0.340 4.811 4.470 0.002 0.000 0.156 163 S C -2.321 172.119 174.600 -0.265 0.000 1.690 163 S CA -1.691 56.377 58.200 -0.219 0.000 1.238 163 S CB -0.237 62.887 63.200 -0.126 0.000 1.150 163 S HN 0.250 nan 8.310 nan 0.000 0.437 164 P HA 0.232 nan 4.420 nan 0.000 0.272 164 P C -0.673 176.509 177.300 -0.196 0.000 1.240 164 P CA -0.453 62.453 63.100 -0.323 0.000 0.791 164 P CB 0.602 32.046 31.700 -0.426 0.000 0.978 165 K N 1.193 121.491 120.400 -0.170 0.000 2.218 165 K HA 0.368 4.689 4.320 0.002 0.000 0.276 165 K C -2.244 174.320 176.600 -0.060 0.000 1.022 165 K CA -1.885 54.305 56.287 -0.161 0.000 0.946 165 K CB -0.337 32.044 32.500 -0.198 0.000 1.000 165 K HN 0.327 nan 8.250 nan 0.000 0.468 166 P HA 0.211 nan 4.420 nan 0.000 0.281 166 P C 0.504 177.819 177.300 0.025 0.000 1.252 166 P CA -0.177 62.935 63.100 0.019 0.000 0.778 166 P CB 0.366 32.093 31.700 0.044 0.000 0.895 167 I N -1.242 119.346 120.570 0.030 0.000 4.139 167 I HA 0.463 4.634 4.170 0.002 0.000 0.320 167 I C -0.065 176.075 176.117 0.038 0.000 1.290 167 I CA 0.415 61.734 61.300 0.032 0.000 1.253 167 I CB 0.479 38.497 38.000 0.030 0.000 1.122 167 I HN 0.088 nan 8.210 nan 0.000 0.421 168 D N 0.599 121.025 120.400 0.042 0.000 2.648 168 D HA 0.513 5.154 4.640 0.002 0.000 0.244 168 D C -1.473 174.858 176.300 0.051 0.000 1.244 168 D CA -0.390 53.637 54.000 0.045 0.000 0.772 168 D CB 2.637 43.467 40.800 0.050 0.000 1.379 168 D HN 0.127 nan 8.370 nan 0.000 0.428 169 I N 3.272 123.870 120.570 0.048 0.000 2.420 169 I HA 0.152 4.324 4.170 0.002 0.000 0.282 169 I C 1.492 177.646 176.117 0.061 0.000 1.019 169 I CA -0.677 60.653 61.300 0.051 0.000 1.130 169 I CB 1.669 39.684 38.000 0.025 0.000 1.262 169 I HN 0.527 nan 8.210 nan 0.000 0.454 170 H N 4.962 124.034 119.070 0.003 0.000 2.353 170 H HA -0.161 4.396 4.556 0.001 0.000 0.298 170 H C 0.650 175.980 175.328 0.002 0.000 1.103 170 H CA 1.903 57.953 56.048 0.003 0.000 1.293 170 H CB 0.617 30.380 29.762 0.002 0.000 1.372 170 H HN 0.590 nan 8.280 nan 0.000 0.501 171 E N 0.046 120.228 120.200 -0.030 0.000 2.368 171 E HA 0.159 4.510 4.350 0.002 0.000 0.188 171 E C 1.563 178.127 176.600 -0.060 0.000 1.061 171 E CA 0.373 56.730 56.400 -0.073 0.000 0.933 171 E CB 0.298 30.003 29.700 0.009 0.000 1.091 171 E HN 0.434 nan 8.360 nan 0.000 0.458 172 A N 1.228 124.012 122.820 -0.059 0.000 1.892 172 A HA -0.258 4.063 4.320 0.002 0.000 0.218 172 A C 1.805 179.367 177.584 -0.038 0.000 1.188 172 A CA 1.410 53.426 52.037 -0.035 0.000 0.631 172 A CB -0.187 18.799 19.000 -0.024 0.000 0.822 172 A HN 0.150 nan 8.150 nan 0.000 0.447 173 E N -0.237 119.928 120.200 -0.059 0.000 2.058 173 E HA -0.153 4.198 4.350 0.002 0.000 0.194 173 E C 2.098 178.676 176.600 -0.036 0.000 0.997 173 E CA 1.801 58.173 56.400 -0.047 0.000 0.801 173 E CB -1.293 28.369 29.700 -0.062 0.000 0.746 173 E HN 0.594 nan 8.360 nan 0.000 0.450 174 T N 1.961 116.489 114.554 -0.043 0.000 2.708 174 T HA -0.070 4.281 4.350 0.002 0.000 0.266 174 T C 2.178 176.869 174.700 -0.015 0.000 1.037 174 T CA 1.050 63.134 62.100 -0.026 0.000 1.146 174 T CB -0.277 68.576 68.868 -0.026 0.000 0.865 174 T HN 0.098 nan 8.240 nan 0.000 0.435 175 I N 1.465 122.026 120.570 -0.015 0.000 2.208 175 I HA -0.196 3.975 4.170 0.002 0.000 0.245 175 I C 2.619 178.734 176.117 -0.004 0.000 1.097 175 I CA 0.959 62.254 61.300 -0.007 0.000 1.363 175 I CB -0.393 37.603 38.000 -0.008 0.000 1.051 175 I HN 0.216 nan 8.210 nan 0.000 0.413 176 N N 0.353 119.049 118.700 -0.007 0.000 2.166 176 N HA -0.141 4.600 4.740 0.002 0.000 0.186 176 N C 1.852 177.362 175.510 -0.001 0.000 1.019 176 N CA 1.784 54.833 53.050 -0.002 0.000 0.856 176 N CB -0.155 38.331 38.487 -0.003 0.000 0.993 176 N HN 0.318 nan 8.380 nan 0.000 0.426 177 T N 1.894 116.445 114.554 -0.004 0.000 2.746 177 T HA -0.005 4.346 4.350 0.002 0.000 0.267 177 T C 2.135 176.836 174.700 0.001 0.000 1.039 177 T CA 0.580 62.678 62.100 -0.003 0.000 1.142 177 T CB -0.094 68.770 68.868 -0.006 0.000 0.866 177 T HN 0.156 nan 8.240 nan 0.000 0.444 178 L N 0.247 121.471 121.223 0.001 0.000 2.046 178 L HA -0.039 4.302 4.340 0.002 0.000 0.208 178 L C 2.412 179.287 176.870 0.007 0.000 1.077 178 L CA 1.188 56.031 54.840 0.005 0.000 0.747 178 L CB -0.570 41.493 42.059 0.006 0.000 0.896 178 L HN 0.274 nan 8.230 nan 0.000 0.432 179 I N -0.174 120.400 120.570 0.007 0.000 2.226 179 I HA -0.301 3.870 4.170 0.002 0.000 0.245 179 I C 2.458 178.580 176.117 0.010 0.000 1.100 179 I CA 1.394 62.700 61.300 0.009 0.000 1.374 179 I CB -0.314 37.692 38.000 0.009 0.000 1.057 179 I HN 0.203 nan 8.210 nan 0.000 0.413 180 K N 0.569 120.974 120.400 0.008 0.000 2.211 180 K HA -0.115 4.206 4.320 0.002 0.000 0.204 180 K C 1.093 177.698 176.600 0.007 0.000 1.047 180 K CA 0.985 57.276 56.287 0.008 0.000 0.935 180 K CB -0.254 32.250 32.500 0.005 0.000 0.728 180 K HN 0.405 nan 8.250 nan 0.000 0.452 181 N N 1.510 120.214 118.700 0.007 0.000 2.276 181 N HA -0.060 4.681 4.740 0.002 0.000 0.212 181 N C -0.645 174.870 175.510 0.008 0.000 1.127 181 N CA 0.277 53.331 53.050 0.006 0.000 0.834 181 N CB 0.432 38.922 38.487 0.006 0.000 1.014 181 N HN 0.109 nan 8.380 nan 0.000 0.491 182 D N 0.771 121.176 120.400 0.009 0.000 2.772 182 D HA -0.176 4.465 4.640 0.002 0.000 0.233 182 D C -0.708 175.599 176.300 0.012 0.000 1.143 182 D CA 0.562 54.568 54.000 0.011 0.000 0.700 182 D CB -1.335 39.471 40.800 0.009 0.000 1.076 182 D HN 0.372 nan 8.370 nan 0.000 0.430 183 I N 0.721 121.298 120.570 0.012 0.000 2.392 183 I HA 0.297 4.468 4.170 0.002 0.000 0.295 183 I C 1.026 177.153 176.117 0.016 0.000 0.985 183 I CA -1.048 60.261 61.300 0.014 0.000 1.221 183 I CB 1.306 39.314 38.000 0.013 0.000 1.366 183 I HN -0.018 nan 8.210 nan 0.000 0.467 184 I N 5.714 126.295 120.570 0.019 0.000 2.421 184 I HA 0.064 4.235 4.170 0.002 0.000 0.291 184 I C 0.653 176.784 176.117 0.023 0.000 1.089 184 I CA 0.038 61.351 61.300 0.022 0.000 1.354 184 I CB 0.353 38.368 38.000 0.025 0.000 1.413 184 I HN 0.612 nan 8.210 nan 0.000 0.513 185 T N 4.664 119.230 114.554 0.021 0.000 2.902 185 T HA 0.719 5.070 4.350 0.002 0.000 0.283 185 T C -0.368 174.349 174.700 0.028 0.000 1.009 185 T CA -0.710 61.403 62.100 0.021 0.000 1.051 185 T CB 1.790 70.665 68.868 0.013 0.000 0.999 185 T HN 0.318 nan 8.240 nan 0.000 0.474 186 I N 2.852 123.444 120.570 0.037 0.000 2.410 186 I HA 0.507 4.678 4.170 0.002 0.000 0.286 186 I C 0.142 176.281 176.117 0.037 0.000 1.009 186 I CA -0.482 60.853 61.300 0.058 0.000 1.111 186 I CB 1.774 39.831 38.000 0.095 0.000 1.262 186 I HN 1.018 nan 8.210 nan 0.000 0.443 187 S N 2.529 118.231 115.700 0.003 0.000 2.705 187 S HA 0.434 4.905 4.470 0.002 0.000 0.280 187 S C 0.099 174.647 174.600 -0.087 0.000 1.174 187 S CA -0.696 57.489 58.200 -0.026 0.000 0.823 187 S CB 1.755 64.945 63.200 -0.016 0.000 1.162 187 S HN 0.755 nan 8.310 nan 0.000 0.487 188 C N 0.544 119.794 119.300 -0.084 0.000 4.274 188 C HA -0.018 4.443 4.460 0.002 0.000 0.297 188 C C 1.238 176.088 174.990 -0.234 0.000 1.446 188 C CA 0.337 59.287 59.018 -0.114 0.000 2.016 188 C CB -2.598 25.087 27.740 -0.092 0.000 1.273 188 C HN 1.378 nan 8.230 nan 0.000 0.782 189 G N -0.325 108.297 108.800 -0.296 0.000 2.265 189 G HA2 0.461 4.422 3.960 0.002 0.000 0.240 189 G HA3 0.461 4.422 3.960 0.002 0.000 0.240 189 G C 1.101 175.778 174.900 -0.371 0.000 1.270 189 G CA 0.615 45.337 45.100 -0.630 0.000 0.901 189 G HN 2.210 nan 8.290 nan 0.000 0.507 190 G N 0.734 109.287 108.800 -0.411 0.000 2.225 190 G HA2 0.147 4.108 3.960 0.002 0.000 0.267 190 G HA3 0.147 4.108 3.960 0.002 0.000 0.267 190 G C 1.487 176.330 174.900 -0.095 0.000 1.024 190 G CA 1.080 46.114 45.100 -0.109 0.000 0.784 190 G HN 2.598 nan 8.290 nan 0.000 0.507 191 G N -2.134 106.588 108.800 -0.130 0.000 2.217 191 G HA2 0.437 4.398 3.960 0.002 0.000 0.246 191 G HA3 0.437 4.398 3.960 0.002 0.000 0.246 191 G C 1.552 176.417 174.900 -0.059 0.000 0.990 191 G CA 0.785 45.842 45.100 -0.073 0.000 0.627 191 G HN 2.986 nan 8.290 nan 0.000 0.522 192 G N -0.881 107.876 108.800 -0.071 0.000 2.697 192 G HA2 0.211 4.172 3.960 0.002 0.000 0.686 192 G HA3 0.211 4.172 3.960 0.002 0.000 0.686 192 G C -0.288 174.598 174.900 -0.023 0.000 1.179 192 G CA -0.292 44.782 45.100 -0.042 0.000 0.765 192 G HN 1.205 nan 8.290 nan 0.000 0.649 193 I N 2.813 123.375 120.570 -0.013 0.000 2.494 193 I HA 0.178 4.349 4.170 0.002 0.000 0.289 193 I C -1.755 174.366 176.117 0.006 0.000 1.106 193 I CA -1.440 59.857 61.300 -0.005 0.000 1.369 193 I CB 0.968 38.963 38.000 -0.007 0.000 1.410 193 I HN 0.154 nan 8.210 nan 0.000 0.523 194 P HA 0.069 nan 4.420 nan 0.000 0.270 194 P C -0.675 176.653 177.300 0.045 0.000 1.242 194 P CA 0.017 63.143 63.100 0.043 0.000 0.768 194 P CB 0.573 32.313 31.700 0.066 0.000 0.820 195 V N 2.304 122.240 119.914 0.038 0.000 3.040 195 V HA 0.861 4.982 4.120 0.002 0.000 0.312 195 V C -0.336 175.771 176.094 0.022 0.000 1.115 195 V CA -1.245 61.063 62.300 0.013 0.000 0.998 195 V CB 2.254 34.062 31.823 -0.025 0.000 1.042 195 V HN 0.340 nan 8.190 nan 0.000 0.433 196 V N -0.458 119.455 119.914 -0.003 0.000 2.962 196 V HA 1.090 5.211 4.120 0.002 0.000 0.313 196 V C 0.513 176.594 176.094 -0.022 0.000 1.099 196 V CA 0.029 62.324 62.300 -0.008 0.000 0.971 196 V CB 0.745 32.544 31.823 -0.040 0.000 1.028 196 V HN 2.803 nan 8.190 nan 0.000 0.430 197 G N 2.329 111.121 108.800 -0.014 0.000 2.796 197 G HA2 -0.154 3.807 3.960 0.002 0.000 0.226 197 G HA3 -0.154 3.807 3.960 0.002 0.000 0.226 197 G C 0.173 175.066 174.900 -0.011 0.000 1.381 197 G CA 0.467 45.558 45.100 -0.015 0.000 0.867 197 G HN 1.017 nan 8.290 nan 0.000 0.552 198 Q N -0.106 119.690 119.800 -0.008 0.000 2.311 198 Q HA 0.007 4.348 4.340 0.002 0.000 0.203 198 Q C 2.350 178.339 176.000 -0.020 0.000 0.954 198 Q CA 2.022 57.824 55.803 -0.002 0.000 0.885 198 Q CB -0.004 28.737 28.738 0.005 0.000 0.963 198 Q HN 0.801 nan 8.270 nan 0.000 0.471 199 E N 0.316 120.498 120.200 -0.029 0.000 2.481 199 E HA 0.071 4.422 4.350 0.002 0.000 0.195 199 E C 0.292 176.853 176.600 -0.065 0.000 1.047 199 E CA -0.100 56.275 56.400 -0.041 0.000 0.867 199 E CB -0.212 29.468 29.700 -0.034 0.000 0.858 199 E HN 0.127 nan 8.360 nan 0.000 0.513 200 L N 0.855 122.037 121.223 -0.069 0.000 3.601 200 L HA -0.264 4.077 4.340 0.002 0.000 0.469 200 L C 0.200 177.029 176.870 -0.067 0.000 1.294 200 L CA 0.224 55.011 54.840 -0.089 0.000 0.829 200 L CB -1.368 40.585 42.059 -0.178 0.000 1.628 200 L HN 0.236 nan 8.230 nan 0.000 0.868 201 K N 1.419 121.789 120.400 -0.049 0.000 2.379 201 K HA 0.381 4.702 4.320 0.002 0.000 0.284 201 K C 0.902 177.483 176.600 -0.032 0.000 1.044 201 K CA 0.382 56.643 56.287 -0.042 0.000 0.974 201 K CB 0.871 33.344 32.500 -0.045 0.000 0.962 201 K HN 0.271 nan 8.250 nan 0.000 0.474 202 G N 2.616 111.400 108.800 -0.026 0.000 2.441 202 G HA2 0.347 4.308 3.960 0.002 0.000 0.243 202 G HA3 0.347 4.308 3.960 0.002 0.000 0.243 202 G C -0.413 174.488 174.900 0.002 0.000 1.281 202 G CA -0.480 44.615 45.100 -0.008 0.000 0.854 202 G HN 0.541 nan 8.290 nan 0.000 0.560 203 V N -0.337 119.599 119.914 0.036 0.000 3.001 203 V HA 0.625 4.746 4.120 0.002 0.000 0.314 203 V C -0.255 175.906 176.094 0.111 0.000 1.099 203 V CA -1.378 60.962 62.300 0.068 0.000 0.989 203 V CB 2.223 34.110 31.823 0.107 0.000 1.040 203 V HN 0.712 nan 8.190 nan 0.000 0.434 204 E N 1.982 122.259 120.200 0.128 0.000 1.996 204 E HA 0.664 5.015 4.350 0.002 0.000 0.280 204 E C -0.084 176.595 176.600 0.133 0.000 1.092 204 E CA 0.098 56.561 56.400 0.104 0.000 0.862 204 E CB 1.207 30.951 29.700 0.074 0.000 1.066 204 E HN 1.119 nan 8.360 nan 0.000 0.396 205 A N 2.291 125.151 122.820 0.066 0.000 2.566 205 A HA 0.546 4.867 4.320 0.002 0.000 0.290 205 A C -1.491 176.072 177.584 -0.034 0.000 1.071 205 A CA -0.623 51.404 52.037 -0.016 0.000 0.658 205 A CB 1.576 20.526 19.000 -0.083 0.000 1.285 205 A HN 0.246 nan 8.150 nan 0.000 0.427 206 V N 1.615 121.487 119.914 -0.070 0.000 2.447 206 V HA 0.364 4.485 4.120 0.002 0.000 0.292 206 V C -0.390 175.665 176.094 -0.065 0.000 1.021 206 V CA -0.153 62.114 62.300 -0.054 0.000 0.850 206 V CB 1.271 33.065 31.823 -0.049 0.000 1.005 206 V HN 0.711 nan 8.190 nan 0.000 0.426 207 I N 3.259 123.800 120.570 -0.049 0.000 2.575 207 I HA 0.197 4.368 4.170 0.002 0.000 0.285 207 I C 0.537 176.651 176.117 -0.005 0.000 1.085 207 I CA -0.044 61.235 61.300 -0.036 0.000 1.403 207 I CB 0.660 38.647 38.000 -0.021 0.000 1.409 207 I HN 0.551 nan 8.210 nan 0.000 0.557 208 D N 5.475 125.900 120.400 0.041 0.000 2.371 208 D HA -0.015 4.626 4.640 0.002 0.000 0.256 208 D C 1.088 177.426 176.300 0.063 0.000 1.193 208 D CA -0.155 53.896 54.000 0.085 0.000 0.881 208 D CB 1.070 42.011 40.800 0.235 0.000 1.143 208 D HN 0.558 nan 8.370 nan 0.000 0.473 209 K N 3.147 123.546 120.400 -0.001 0.000 2.113 209 K HA -0.205 4.116 4.320 0.002 0.000 0.208 209 K C 0.854 177.411 176.600 -0.073 0.000 1.047 209 K CA 1.235 57.496 56.287 -0.043 0.000 0.928 209 K CB 0.042 32.511 32.500 -0.051 0.000 0.716 209 K HN 0.260 nan 8.250 nan 0.000 0.446 210 D N 0.223 120.553 120.400 -0.117 0.000 2.178 210 D HA -0.101 4.540 4.640 0.002 0.000 0.201 210 D C 1.715 177.823 176.300 -0.320 0.000 0.980 210 D CA 1.059 54.906 54.000 -0.254 0.000 0.842 210 D CB -0.168 40.414 40.800 -0.364 0.000 0.948 210 D HN 0.237 nan 8.370 nan 0.000 0.472 211 F N 1.132 121.047 119.950 -0.058 0.000 2.335 211 F HA 0.128 4.656 4.527 0.001 0.000 0.296 211 F C 2.439 178.209 175.800 -0.049 0.000 1.091 211 F CA 0.400 58.373 58.000 -0.046 0.000 1.399 211 F CB -0.484 38.494 39.000 -0.037 0.000 1.067 211 F HN -0.115 nan 8.300 nan 0.000 0.520 212 A N -0.692 122.187 122.820 0.098 0.000 1.898 212 A HA -0.143 4.178 4.320 0.002 0.000 0.216 212 A C 2.379 179.951 177.584 -0.020 0.000 1.181 212 A CA 2.025 54.080 52.037 0.031 0.000 0.620 212 A CB -1.032 17.964 19.000 -0.007 0.000 0.819 212 A HN 0.273 nan 8.150 nan 0.000 0.442 213 S N -0.577 115.082 115.700 -0.068 0.000 2.402 213 S HA -0.131 4.340 4.470 0.002 0.000 0.229 213 S C 1.998 176.507 174.600 -0.153 0.000 1.021 213 S CA 1.150 59.280 58.200 -0.117 0.000 0.974 213 S CB -0.229 62.882 63.200 -0.150 0.000 0.800 213 S HN 0.644 nan 8.310 nan 0.000 0.484 214 E N 1.820 121.939 120.200 -0.135 0.000 2.051 214 E HA -0.170 4.181 4.350 0.002 0.000 0.192 214 E C 1.999 178.590 176.600 -0.015 0.000 0.991 214 E CA 1.218 57.542 56.400 -0.127 0.000 0.799 214 E CB -0.166 29.510 29.700 -0.039 0.000 0.748 214 E HN 0.215 nan 8.360 nan 0.000 0.449 215 K N 0.637 121.058 120.400 0.035 0.000 2.097 215 K HA -0.108 4.214 4.320 0.002 0.000 0.205 215 K C 2.253 178.872 176.600 0.031 0.000 1.050 215 K CA 0.822 57.145 56.287 0.059 0.000 0.938 215 K CB -0.655 31.882 32.500 0.062 0.000 0.718 215 K HN 0.161 nan 8.250 nan 0.000 0.442 216 L N 0.330 121.546 121.223 -0.010 0.000 2.027 216 L HA 0.026 4.367 4.340 0.002 0.000 0.206 216 L C 2.097 178.954 176.870 -0.022 0.000 1.074 216 L CA 2.155 56.983 54.840 -0.020 0.000 0.745 216 L CB -1.107 40.924 42.059 -0.046 0.000 0.898 216 L HN 0.197 nan 8.230 nan 0.000 0.433 217 A N -0.755 122.013 122.820 -0.087 0.000 1.927 217 A HA -0.296 4.025 4.320 0.002 0.000 0.220 217 A C 2.195 179.859 177.584 0.133 0.000 1.185 217 A CA 2.218 54.182 52.037 -0.121 0.000 0.639 217 A CB -0.733 17.914 19.000 -0.589 0.000 0.820 217 A HN 0.656 nan 8.150 nan 0.000 0.451 218 E N -0.492 119.816 120.200 0.181 0.000 2.047 218 E HA -0.100 4.252 4.350 0.002 0.000 0.191 218 E C 1.911 178.581 176.600 0.115 0.000 0.987 218 E CA 1.143 57.672 56.400 0.215 0.000 0.799 218 E CB -0.248 29.557 29.700 0.174 0.000 0.752 218 E HN 0.645 nan 8.360 nan 0.000 0.449 219 L N 0.713 121.979 121.223 0.072 0.000 2.291 219 L HA -0.075 4.266 4.340 0.002 0.000 0.214 219 L C 2.106 178.997 176.870 0.036 0.000 1.120 219 L CA 0.432 55.299 54.840 0.044 0.000 0.799 219 L CB -0.050 42.026 42.059 0.028 0.000 0.925 219 L HN 0.138 nan 8.230 nan 0.000 0.446 220 V N -4.954 114.985 119.914 0.041 0.000 3.376 220 V HA 0.198 4.319 4.120 0.002 0.000 0.313 220 V C 0.418 176.541 176.094 0.049 0.000 1.393 220 V CA -0.054 62.265 62.300 0.031 0.000 1.125 220 V CB -0.255 31.578 31.823 0.016 0.000 1.037 220 V HN 0.410 nan 8.190 nan 0.000 0.440 221 D N 1.081 121.527 120.400 0.076 0.000 2.697 221 D HA -0.172 4.469 4.640 0.002 0.000 0.235 221 D C 0.488 176.853 176.300 0.109 0.000 1.167 221 D CA 0.905 54.960 54.000 0.091 0.000 0.656 221 D CB -0.961 39.870 40.800 0.053 0.000 1.025 221 D HN 1.136 nan 8.370 nan 0.000 0.419 222 A N 0.434 123.342 122.820 0.146 0.000 2.366 222 A HA 0.288 4.609 4.320 0.002 0.000 0.249 222 A C 1.333 179.054 177.584 0.228 0.000 1.084 222 A CA 0.252 52.366 52.037 0.129 0.000 0.794 222 A CB 0.500 19.526 19.000 0.043 0.000 1.034 222 A HN 0.338 nan 8.150 nan 0.000 0.491 223 D N -0.101 120.392 120.400 0.155 0.000 2.216 223 D HA 0.258 4.899 4.640 0.002 0.000 0.208 223 D C 0.618 177.064 176.300 0.244 0.000 0.960 223 D CA 1.748 55.842 54.000 0.157 0.000 0.861 223 D CB 0.187 41.036 40.800 0.082 0.000 0.985 223 D HN 0.664 nan 8.370 nan 0.000 0.493 224 A N 0.432 123.356 122.820 0.174 0.000 2.475 224 A HA 0.553 4.874 4.320 0.002 0.000 0.301 224 A C -1.578 175.935 177.584 -0.118 0.000 1.059 224 A CA -0.598 51.524 52.037 0.142 0.000 0.710 224 A CB 1.782 20.796 19.000 0.023 0.000 1.288 224 A HN 0.078 nan 8.150 nan 0.000 0.408 225 L N 2.615 123.677 121.223 -0.269 0.000 2.305 225 L HA 0.697 5.038 4.340 0.002 0.000 0.284 225 L C -1.131 175.601 176.870 -0.231 0.000 1.013 225 L CA -0.275 54.282 54.840 -0.472 0.000 0.819 225 L CB 1.575 43.123 42.059 -0.850 0.000 1.227 225 L HN 0.397 nan 8.230 nan 0.000 0.417 226 V N 7.139 126.937 119.914 -0.193 0.000 2.350 226 V HA 0.421 4.542 4.120 0.002 0.000 0.276 226 V C 0.214 176.221 176.094 -0.144 0.000 1.028 226 V CA -0.306 61.910 62.300 -0.140 0.000 0.860 226 V CB 1.143 32.897 31.823 -0.115 0.000 0.990 226 V HN 0.612 nan 8.190 nan 0.000 0.453 227 I N 6.190 126.676 120.570 -0.139 0.000 2.339 227 I HA 0.391 4.562 4.170 0.002 0.000 0.290 227 I C -0.248 175.797 176.117 -0.120 0.000 0.994 227 I CA -0.348 60.866 61.300 -0.143 0.000 1.191 227 I CB 1.416 39.316 38.000 -0.166 0.000 1.343 227 I HN 0.368 nan 8.210 nan 0.000 0.458 228 L N 6.402 127.560 121.223 -0.107 0.000 2.350 228 L HA 0.541 4.882 4.340 0.002 0.000 0.275 228 L C 0.517 177.331 176.870 -0.093 0.000 1.099 228 L CA -0.239 54.542 54.840 -0.098 0.000 0.808 228 L CB 1.349 43.359 42.059 -0.080 0.000 1.149 228 L HN 0.658 nan 8.230 nan 0.000 0.442 229 T N -1.945 112.549 114.554 -0.099 0.000 2.831 229 T HA 0.414 4.765 4.350 0.002 0.000 0.287 229 T C 0.780 175.422 174.700 -0.097 0.000 1.070 229 T CA -0.118 61.928 62.100 -0.091 0.000 1.010 229 T CB 1.538 70.350 68.868 -0.093 0.000 1.264 229 T HN 0.553 nan 8.240 nan 0.000 0.532 230 G N -0.371 108.374 108.800 -0.091 0.000 2.712 230 G HA2 0.387 4.348 3.960 0.002 0.000 0.212 230 G HA3 0.387 4.348 3.960 0.002 0.000 0.212 230 G C 0.558 175.391 174.900 -0.112 0.000 1.142 230 G CA 0.713 45.756 45.100 -0.094 0.000 0.789 230 G HN 1.181 nan 8.290 nan 0.000 0.535 231 V N -3.998 115.844 119.914 -0.121 0.000 3.158 231 V HA 0.514 4.635 4.120 0.002 0.000 0.315 231 V C 0.632 176.612 176.094 -0.190 0.000 1.148 231 V CA -0.717 61.502 62.300 -0.134 0.000 1.042 231 V CB 1.511 33.272 31.823 -0.103 0.000 1.101 231 V HN -0.070 nan 8.190 nan 0.000 0.448 232 D N -0.412 119.835 120.400 -0.254 0.000 2.104 232 D HA -0.026 4.615 4.640 0.002 0.000 0.194 232 D C -0.054 175.832 176.300 -0.690 0.000 0.994 232 D CA 2.465 56.148 54.000 -0.529 0.000 0.830 232 D CB -0.127 40.271 40.800 -0.669 0.000 0.959 232 D HN 0.661 nan 8.370 nan 0.000 0.452 233 Y N -1.133 119.138 120.300 -0.047 0.000 2.605 233 Y HA 0.380 4.931 4.550 0.002 0.000 0.343 233 Y C 0.022 175.893 175.900 -0.049 0.000 1.036 233 Y CA -1.188 56.885 58.100 -0.044 0.000 1.065 233 Y CB 1.371 39.813 38.460 -0.030 0.000 1.288 233 Y HN -0.415 nan 8.280 nan 0.000 0.481 234 V N 1.704 121.696 119.914 0.129 0.000 2.572 234 V HA 0.108 4.229 4.120 0.002 0.000 0.291 234 V C -0.084 176.050 176.094 0.066 0.000 1.039 234 V CA -0.361 61.969 62.300 0.050 0.000 1.055 234 V CB 0.601 32.424 31.823 0.000 0.000 0.969 234 V HN 0.866 nan 8.190 nan 0.000 0.482 235 C N 7.915 127.249 119.300 0.057 0.000 2.345 235 C HA 0.731 5.192 4.460 0.002 0.000 0.323 235 C C -0.028 174.982 174.990 0.033 0.000 1.276 235 C CA -0.900 58.148 59.018 0.050 0.000 1.543 235 C CB -0.391 27.408 27.740 0.098 0.000 2.211 235 C HN 0.864 nan 8.230 nan 0.000 0.493 236 I N 3.924 124.450 120.570 -0.074 0.000 2.577 236 I HA 0.575 4.746 4.170 0.002 0.000 0.305 236 I C 0.186 176.274 176.117 -0.049 0.000 0.986 236 I CA -0.331 60.872 61.300 -0.161 0.000 1.189 236 I CB 0.956 38.600 38.000 -0.593 0.000 1.355 236 I HN 0.721 nan 8.210 nan 0.000 0.476 237 N N 1.778 120.496 118.700 0.029 0.000 2.721 237 N HA -0.309 4.432 4.740 0.002 0.000 0.249 237 N C -0.546 174.999 175.510 0.057 0.000 1.072 237 N CA 0.824 53.910 53.050 0.059 0.000 0.710 237 N CB -1.763 36.744 38.487 0.033 0.000 0.993 237 N HN 0.835 nan 8.380 nan 0.000 0.547 238 Y N 0.896 121.195 120.300 -0.003 0.000 2.810 238 Y HA 0.222 4.773 4.550 0.002 0.000 0.332 238 Y C 1.669 177.571 175.900 0.002 0.000 1.243 238 Y CA 1.613 59.713 58.100 -0.000 0.000 1.537 238 Y CB -0.010 38.453 38.460 0.006 0.000 1.265 238 Y HN 0.409 nan 8.280 nan 0.000 0.572 239 G N 3.838 112.113 108.800 -0.875 0.000 2.184 239 G HA2 -0.286 3.675 3.960 0.002 0.000 0.264 239 G HA3 -0.286 3.675 3.960 0.002 0.000 0.264 239 G C 0.193 174.930 174.900 -0.271 0.000 0.975 239 G CA 0.417 45.123 45.100 -0.656 0.000 0.642 239 G HN 0.617 nan 8.290 nan 0.000 0.536 240 K N -0.171 120.123 120.400 -0.176 0.000 2.185 240 K HA 0.478 4.799 4.320 0.002 0.000 0.240 240 K C -1.585 174.971 176.600 -0.073 0.000 0.983 240 K CA -1.941 54.292 56.287 -0.089 0.000 0.873 240 K CB 1.805 34.281 32.500 -0.040 0.000 1.118 240 K HN -0.159 nan 8.250 nan 0.000 0.441 241 P HA -0.188 nan 4.420 nan 0.000 0.216 241 P C 0.039 177.323 177.300 -0.027 0.000 1.150 241 P CA 1.361 64.440 63.100 -0.036 0.000 0.837 241 P CB 0.099 31.785 31.700 -0.024 0.000 0.786 242 D N -1.035 119.355 120.400 -0.017 0.000 2.460 242 D HA -0.012 4.629 4.640 0.002 0.000 0.229 242 D C 0.251 176.544 176.300 -0.013 0.000 1.170 242 D CA -0.299 53.697 54.000 -0.006 0.000 0.827 242 D CB -1.137 39.672 40.800 0.014 0.000 0.973 242 D HN 0.240 nan 8.370 nan 0.000 0.496 243 E N 1.410 121.594 120.200 -0.027 0.000 2.465 243 E HA -0.033 4.318 4.350 0.002 0.000 0.260 243 E C -0.433 176.153 176.600 -0.023 0.000 0.980 243 E CA 0.098 56.484 56.400 -0.024 0.000 0.927 243 E CB 0.526 30.201 29.700 -0.041 0.000 0.934 243 E HN 0.112 nan 8.360 nan 0.000 0.459 244 K N 4.041 124.419 120.400 -0.036 0.000 2.535 244 K HA 0.157 4.478 4.320 0.002 0.000 0.250 244 K C -1.256 175.302 176.600 -0.070 0.000 0.948 244 K CA -0.569 55.684 56.287 -0.057 0.000 0.796 244 K CB 1.487 33.942 32.500 -0.075 0.000 1.216 244 K HN 0.550 nan 8.250 nan 0.000 0.432 245 Q N 3.912 123.673 119.800 -0.066 0.000 2.274 245 Q HA 0.308 4.649 4.340 0.002 0.000 0.256 245 Q C -0.591 175.315 176.000 -0.157 0.000 0.927 245 Q CA -0.490 55.268 55.803 -0.075 0.000 0.939 245 Q CB 1.263 29.952 28.738 -0.081 0.000 1.201 245 Q HN 0.456 nan 8.270 nan 0.000 0.426 246 L N 2.943 124.103 121.223 -0.105 0.000 2.290 246 L HA 0.197 4.538 4.340 0.002 0.000 0.284 246 L C 1.252 178.051 176.870 -0.118 0.000 1.078 246 L CA -0.195 54.589 54.840 -0.093 0.000 0.815 246 L CB 0.599 42.630 42.059 -0.047 0.000 1.162 246 L HN 0.843 nan 8.230 nan 0.000 0.435 247 T N 0.091 114.551 114.554 -0.156 0.000 3.364 247 T HA 0.106 4.457 4.350 0.002 0.000 0.190 247 T C 0.537 175.240 174.700 0.005 0.000 0.798 247 T CA -0.279 61.730 62.100 -0.151 0.000 1.773 247 T CB -0.102 68.629 68.868 -0.228 0.000 2.078 247 T HN 0.409 nan 8.240 nan 0.000 0.437 248 N N 1.826 120.528 118.700 0.004 0.000 2.439 248 N HA 0.544 5.285 4.740 0.002 0.000 0.249 248 N C -0.648 174.888 175.510 0.042 0.000 1.003 248 N CA -0.553 52.516 53.050 0.032 0.000 0.942 248 N CB 1.676 40.179 38.487 0.026 0.000 1.115 248 N HN 0.651 nan 8.380 nan 0.000 0.505 249 V N -0.820 119.128 119.914 0.058 0.000 3.046 249 V HA 0.805 4.926 4.120 0.002 0.000 0.316 249 V C 0.368 176.499 176.094 0.063 0.000 1.104 249 V CA -0.958 61.391 62.300 0.081 0.000 1.006 249 V CB 1.571 33.475 31.823 0.135 0.000 1.058 249 V HN 0.616 nan 8.190 nan 0.000 0.440 250 T N -1.185 113.406 114.554 0.062 0.000 2.948 250 T HA 0.548 4.900 4.350 0.002 0.000 0.285 250 T C 0.931 175.663 174.700 0.053 0.000 1.019 250 T CA -0.087 62.039 62.100 0.042 0.000 1.013 250 T CB 1.560 70.444 68.868 0.025 0.000 1.117 250 T HN 0.580 nan 8.240 nan 0.000 0.533 251 V N 1.399 121.337 119.914 0.039 0.000 2.407 251 V HA -0.121 4.000 4.120 0.002 0.000 0.248 251 V C 3.083 179.208 176.094 0.053 0.000 1.055 251 V CA 2.383 64.711 62.300 0.046 0.000 1.049 251 V CB -1.623 30.218 31.823 0.030 0.000 0.662 251 V HN 1.073 nan 8.190 nan 0.000 0.455 252 A N 0.002 122.841 122.820 0.032 0.000 1.851 252 A HA -0.291 4.030 4.320 0.002 0.000 0.216 252 A C 2.153 179.743 177.584 0.010 0.000 1.195 252 A CA 2.139 54.187 52.037 0.018 0.000 0.622 252 A CB -0.603 18.397 19.000 0.000 0.000 0.831 252 A HN 0.632 nan 8.150 nan 0.000 0.444 253 E N -0.149 120.053 120.200 0.003 0.000 2.097 253 E HA -0.196 4.155 4.350 0.002 0.000 0.196 253 E C 1.978 178.606 176.600 0.047 0.000 1.000 253 E CA 1.326 57.694 56.400 -0.054 0.000 0.804 253 E CB -0.375 29.328 29.700 0.005 0.000 0.740 253 E HN 0.630 nan 8.360 nan 0.000 0.454 254 L N 1.065 122.414 121.223 0.210 0.000 2.083 254 L HA -0.172 4.170 4.340 0.002 0.000 0.209 254 L C 2.434 179.504 176.870 0.334 0.000 1.083 254 L CA 0.864 55.930 54.840 0.377 0.000 0.752 254 L CB -0.351 41.838 42.059 0.217 0.000 0.899 254 L HN 0.108 nan 8.230 nan 0.000 0.433 255 E N -0.021 120.284 120.200 0.176 0.000 2.150 255 E HA -0.245 4.106 4.350 0.002 0.000 0.193 255 E C 1.911 178.579 176.600 0.114 0.000 0.985 255 E CA 0.940 57.425 56.400 0.140 0.000 0.814 255 E CB 0.024 29.771 29.700 0.079 0.000 0.752 255 E HN 0.529 nan 8.360 nan 0.000 0.466 256 E N -0.056 120.169 120.200 0.042 0.000 2.017 256 E HA -0.191 4.160 4.350 0.002 0.000 0.193 256 E C 1.912 178.522 176.600 0.017 0.000 0.997 256 E CA 0.910 57.282 56.400 -0.046 0.000 0.804 256 E CB -0.092 29.485 29.700 -0.204 0.000 0.757 256 E HN 0.184 nan 8.360 nan 0.000 0.448 257 Y N 1.105 121.482 120.300 0.127 0.000 2.128 257 Y HA -0.241 4.310 4.550 0.002 0.000 0.284 257 Y C 2.444 178.386 175.900 0.070 0.000 1.154 257 Y CA 1.744 59.914 58.100 0.116 0.000 1.149 257 Y CB -0.529 37.932 38.460 0.003 0.000 0.976 257 Y HN 0.040 nan 8.280 nan 0.000 0.505 258 K N 0.118 120.725 120.400 0.344 0.000 2.063 258 K HA -0.306 4.015 4.320 0.002 0.000 0.208 258 K C 2.125 178.802 176.600 0.129 0.000 1.048 258 K CA 1.877 58.332 56.287 0.279 0.000 0.928 258 K CB -0.167 32.554 32.500 0.369 0.000 0.713 258 K HN 0.203 nan 8.250 nan 0.000 0.442 259 Q N 0.044 119.907 119.800 0.106 0.000 2.364 259 Q HA 0.020 4.361 4.340 0.002 0.000 0.207 259 Q C 1.188 177.191 176.000 0.005 0.000 0.970 259 Q CA 1.254 57.086 55.803 0.048 0.000 0.888 259 Q CB 0.029 28.789 28.738 0.037 0.000 0.951 259 Q HN 0.413 nan 8.270 nan 0.000 0.469 260 A N -1.172 121.648 122.820 0.001 0.000 2.275 260 A HA 0.471 4.792 4.320 0.002 0.000 0.212 260 A C 1.320 178.744 177.584 -0.265 0.000 1.201 260 A CA 0.509 52.493 52.037 -0.087 0.000 0.843 260 A CB -0.449 18.555 19.000 0.007 0.000 0.873 260 A HN 0.534 nan 8.150 nan 0.000 0.492 261 G N -0.815 107.871 108.800 -0.190 0.000 2.132 261 G HA2 -0.200 3.761 3.960 0.002 0.000 0.228 261 G HA3 -0.200 3.761 3.960 0.002 0.000 0.228 261 G C 0.052 174.771 174.900 -0.301 0.000 1.000 261 G CA 0.207 45.183 45.100 -0.206 0.000 0.693 261 G HN 0.642 nan 8.290 nan 0.000 0.515 262 H N -0.817 118.109 119.070 -0.240 0.000 2.509 262 H HA 0.619 5.176 4.556 0.002 0.000 0.359 262 H C 0.956 176.011 175.328 -0.456 0.000 1.253 262 H CA 0.358 56.099 56.048 -0.512 0.000 1.373 262 H CB 0.342 29.510 29.762 -0.990 0.000 1.555 262 H HN 0.500 nan 8.280 nan 0.000 0.586 263 F N -2.348 117.705 119.950 0.172 0.000 2.132 263 F HA -0.124 4.404 4.527 0.002 0.000 0.497 263 F C 0.437 176.274 175.800 0.061 0.000 1.263 263 F CA -0.537 57.514 58.000 0.085 0.000 1.599 263 F CB -1.697 37.350 39.000 0.078 0.000 2.555 263 F HN 0.695 nan 8.300 nan 0.000 0.725 264 A N 4.817 127.769 122.820 0.220 0.000 2.548 264 A HA 0.404 4.725 4.320 0.002 0.000 0.247 264 A C -1.235 176.417 177.584 0.114 0.000 1.067 264 A CA -0.418 51.694 52.037 0.124 0.000 0.757 264 A CB -0.058 18.992 19.000 0.085 0.000 0.996 264 A HN 0.550 nan 8.150 nan 0.000 0.504 265 P HA -0.174 nan 4.420 nan 0.000 0.216 265 P C 1.435 178.772 177.300 0.063 0.000 1.157 265 P CA 2.224 65.368 63.100 0.073 0.000 0.880 265 P CB 0.201 31.931 31.700 0.049 0.000 0.791 266 G N -2.294 106.534 108.800 0.047 0.000 3.088 266 G HA2 0.053 4.014 3.960 0.002 0.000 0.217 266 G HA3 0.053 4.014 3.960 0.002 0.000 0.217 266 G C 1.086 176.007 174.900 0.035 0.000 1.159 266 G CA 0.721 45.843 45.100 0.037 0.000 0.760 266 G HN 0.416 nan 8.290 nan 0.000 0.550 267 S N -0.523 115.200 115.700 0.039 0.000 3.393 267 S HA 0.196 4.667 4.470 0.002 0.000 0.209 267 S C 1.950 176.557 174.600 0.012 0.000 0.897 267 S CA 0.607 58.820 58.200 0.021 0.000 0.825 267 S CB -0.190 63.020 63.200 0.016 0.000 0.898 267 S HN -0.008 nan 8.310 nan 0.000 0.615 268 M N 1.573 121.191 119.600 0.031 0.000 2.200 268 M HA 0.321 4.802 4.480 0.002 0.000 0.265 268 M C 1.897 178.187 176.300 -0.018 0.000 1.066 268 M CA 0.923 56.226 55.300 0.006 0.000 1.127 268 M CB -1.037 31.609 32.600 0.077 0.000 1.379 268 M HN 0.439 nan 8.290 nan 0.000 0.420 269 L N 0.615 121.888 121.223 0.082 0.000 1.989 269 L HA -0.088 4.253 4.340 0.002 0.000 0.211 269 L C -0.940 175.960 176.870 0.050 0.000 1.071 269 L CA 2.311 57.212 54.840 0.101 0.000 0.749 269 L CB -1.896 40.260 42.059 0.162 0.000 0.890 269 L HN 0.169 nan 8.230 nan 0.000 0.431 270 P HA -0.178 nan 4.420 nan 0.000 0.216 270 P C 1.320 178.555 177.300 -0.109 0.000 1.150 270 P CA 1.714 64.889 63.100 0.127 0.000 0.837 270 P CB -0.040 31.765 31.700 0.176 0.000 0.786 271 K N -0.907 119.400 120.400 -0.154 0.000 2.097 271 K HA -0.077 4.244 4.320 0.002 0.000 0.205 271 K C 1.913 178.374 176.600 -0.232 0.000 1.050 271 K CA 1.079 57.225 56.287 -0.235 0.000 0.938 271 K CB -0.500 31.890 32.500 -0.184 0.000 0.718 271 K HN 0.097 nan 8.250 nan 0.000 0.442 272 I N 1.840 122.272 120.570 -0.231 0.000 2.315 272 I HA -0.192 3.979 4.170 0.002 0.000 0.248 272 I C 1.949 177.996 176.117 -0.117 0.000 1.117 272 I CA 1.549 62.691 61.300 -0.264 0.000 1.404 272 I CB -0.934 36.764 38.000 -0.503 0.000 1.071 272 I HN 0.237 nan 8.210 nan 0.000 0.419 273 E N 1.112 121.293 120.200 -0.032 0.000 2.110 273 E HA -0.158 4.193 4.350 0.002 0.000 0.193 273 E C 2.344 178.986 176.600 0.071 0.000 0.988 273 E CA 1.308 57.765 56.400 0.094 0.000 0.804 273 E CB -0.110 29.747 29.700 0.263 0.000 0.745 273 E HN 0.468 nan 8.360 nan 0.000 0.458 274 A N 1.732 124.449 122.820 -0.172 0.000 1.877 274 A HA -0.110 4.211 4.320 0.002 0.000 0.216 274 A C 2.442 179.971 177.584 -0.091 0.000 1.186 274 A CA 1.684 53.533 52.037 -0.312 0.000 0.620 274 A CB -0.694 17.870 19.000 -0.728 0.000 0.822 274 A HN 0.288 nan 8.150 nan 0.000 0.443 275 A N -0.060 122.702 122.820 -0.096 0.000 1.908 275 A HA -0.112 4.209 4.320 0.002 0.000 0.218 275 A C 2.128 179.749 177.584 0.062 0.000 1.181 275 A CA 1.624 53.655 52.037 -0.011 0.000 0.627 275 A CB -0.625 18.341 19.000 -0.057 0.000 0.818 275 A HN 0.513 nan 8.150 nan 0.000 0.445 276 I N -0.940 119.652 120.570 0.038 0.000 2.252 276 I HA -0.266 3.905 4.170 0.002 0.000 0.245 276 I C 2.773 178.937 176.117 0.078 0.000 1.102 276 I CA 1.625 62.959 61.300 0.055 0.000 1.385 276 I CB -0.357 37.676 38.000 0.055 0.000 1.064 276 I HN 0.501 nan 8.210 nan 0.000 0.414 277 Q N 0.397 120.264 119.800 0.112 0.000 2.170 277 Q HA -0.242 4.099 4.340 0.002 0.000 0.203 277 Q C 2.169 178.261 176.000 0.153 0.000 0.976 277 Q CA 1.673 57.555 55.803 0.132 0.000 0.858 277 Q CB -0.018 28.831 28.738 0.185 0.000 0.907 277 Q HN 0.452 nan 8.270 nan 0.000 0.433 278 F N -0.245 119.708 119.950 0.005 0.000 2.149 278 F HA -0.097 4.430 4.527 0.001 0.000 0.294 278 F C 1.837 177.635 175.800 -0.004 0.000 1.095 278 F CA 0.893 58.890 58.000 -0.005 0.000 1.276 278 F CB -0.357 38.627 39.000 -0.027 0.000 1.023 278 F HN -0.147 nan 8.300 nan 0.000 0.480 279 V N 0.473 120.340 119.914 -0.078 0.000 2.594 279 V HA -0.251 3.870 4.120 0.002 0.000 0.253 279 V C 1.880 177.882 176.094 -0.154 0.000 1.069 279 V CA 2.121 64.315 62.300 -0.176 0.000 1.082 279 V CB -0.706 31.093 31.823 -0.039 0.000 0.680 279 V HN 0.364 nan 8.190 nan 0.000 0.469 280 E N 0.117 120.268 120.200 -0.082 0.000 2.474 280 E HA -0.049 4.302 4.350 0.002 0.000 0.194 280 E C 2.249 178.809 176.600 -0.068 0.000 1.041 280 E CA 0.845 57.212 56.400 -0.055 0.000 0.874 280 E CB 0.055 29.750 29.700 -0.008 0.000 0.914 280 E HN 0.769 nan 8.360 nan 0.000 0.498 281 S N 0.284 115.922 115.700 -0.104 0.000 2.355 281 S HA -0.083 4.389 4.470 0.002 0.000 0.222 281 S C 1.052 175.589 174.600 -0.104 0.000 1.031 281 S CA 0.671 58.823 58.200 -0.080 0.000 0.993 281 S CB 0.181 63.349 63.200 -0.055 0.000 0.859 281 S HN -0.011 nan 8.310 nan 0.000 0.453 282 Q N 0.479 120.170 119.800 -0.182 0.000 2.462 282 Q HA 0.562 4.903 4.340 0.002 0.000 0.285 282 Q C -3.190 172.714 176.000 -0.160 0.000 1.035 282 Q CA -2.027 53.691 55.803 -0.142 0.000 0.799 282 Q CB 1.532 30.193 28.738 -0.127 0.000 1.452 282 Q HN 0.125 nan 8.270 nan 0.000 0.404 283 P HA 0.143 nan 4.420 nan 0.000 0.272 283 P C -0.418 176.824 177.300 -0.097 0.000 1.230 283 P CA 0.099 63.146 63.100 -0.087 0.000 0.788 283 P CB 0.409 32.077 31.700 -0.054 0.000 0.949 284 N N -1.644 117.008 118.700 -0.080 0.000 2.741 284 N HA -0.148 4.593 4.740 0.002 0.000 0.250 284 N C -0.445 175.012 175.510 -0.089 0.000 1.115 284 N CA 1.149 54.161 53.050 -0.063 0.000 0.724 284 N CB -1.081 37.383 38.487 -0.039 0.000 1.090 284 N HN 0.428 nan 8.380 nan 0.000 0.558 285 K N 1.351 121.648 120.400 -0.171 0.000 2.118 285 K HA 0.437 4.758 4.320 0.002 0.000 0.254 285 K C 0.878 177.403 176.600 -0.125 0.000 0.961 285 K CA -0.326 55.800 56.287 -0.267 0.000 0.876 285 K CB 1.718 33.751 32.500 -0.780 0.000 1.077 285 K HN 0.442 nan 8.250 nan 0.000 0.440 286 Q N -0.621 119.213 119.800 0.058 0.000 2.416 286 Q HA 0.787 5.128 4.340 0.002 0.000 0.281 286 Q C -1.571 174.594 176.000 0.276 0.000 1.067 286 Q CA -1.201 54.677 55.803 0.124 0.000 0.809 286 Q CB 2.130 30.913 28.738 0.074 0.000 1.418 286 Q HN 0.473 nan 8.270 nan 0.000 0.411 287 A N 2.580 125.506 122.820 0.176 0.000 2.365 287 A HA 0.789 5.111 4.320 0.002 0.000 0.318 287 A C -0.971 176.631 177.584 0.030 0.000 1.091 287 A CA -0.870 51.237 52.037 0.117 0.000 0.763 287 A CB 0.977 20.042 19.000 0.108 0.000 1.248 287 A HN 0.710 nan 8.150 nan 0.000 0.442 288 I N 2.830 123.389 120.570 -0.019 0.000 2.439 288 I HA 0.326 4.497 4.170 0.002 0.000 0.285 288 I C -0.912 175.166 176.117 -0.065 0.000 1.021 288 I CA -0.107 61.173 61.300 -0.033 0.000 1.091 288 I CB 1.671 39.645 38.000 -0.043 0.000 1.242 288 I HN 0.488 nan 8.210 nan 0.000 0.439 289 I N 5.894 126.428 120.570 -0.059 0.000 2.306 289 I HA 0.409 4.580 4.170 0.002 0.000 0.288 289 I C 0.246 176.311 176.117 -0.088 0.000 1.036 289 I CA 0.156 61.406 61.300 -0.084 0.000 1.221 289 I CB 1.318 39.264 38.000 -0.089 0.000 1.385 289 I HN 0.611 nan 8.210 nan 0.000 0.472 290 T N 3.155 117.641 114.554 -0.114 0.000 2.626 290 T HA 0.463 4.814 4.350 0.002 0.000 0.299 290 T C -0.785 173.821 174.700 -0.156 0.000 1.181 290 T CA -0.396 61.613 62.100 -0.153 0.000 1.053 290 T CB 1.549 70.319 68.868 -0.163 0.000 1.566 290 T HN 0.541 nan 8.240 nan 0.000 0.486 291 S N 0.690 116.277 115.700 -0.189 0.000 2.638 291 S HA 0.551 5.022 4.470 0.002 0.000 0.298 291 S C 1.041 175.506 174.600 -0.224 0.000 1.111 291 S CA -0.690 57.395 58.200 -0.192 0.000 1.027 291 S CB 1.253 64.328 63.200 -0.209 0.000 1.064 291 S HN 0.584 nan 8.310 nan 0.000 0.525 292 L N 1.458 122.538 121.223 -0.239 0.000 2.042 292 L HA 0.001 4.342 4.340 0.002 0.000 0.210 292 L C 2.264 178.755 176.870 -0.633 0.000 1.076 292 L CA 2.006 56.668 54.840 -0.296 0.000 0.749 292 L CB -1.331 40.610 42.059 -0.196 0.000 0.893 292 L HN 0.874 nan 8.230 nan 0.000 0.432 293 E N -0.695 119.054 120.200 -0.750 0.000 2.110 293 E HA -0.182 4.169 4.350 0.002 0.000 0.193 293 E C 2.032 178.343 176.600 -0.482 0.000 0.988 293 E CA 1.145 57.004 56.400 -0.902 0.000 0.804 293 E CB -0.384 29.017 29.700 -0.499 0.000 0.745 293 E HN 0.437 nan 8.360 nan 0.000 0.458 294 N N 0.212 118.717 118.700 -0.326 0.000 2.166 294 N HA -0.088 4.653 4.740 0.002 0.000 0.186 294 N C 1.710 177.132 175.510 -0.147 0.000 1.019 294 N CA 0.831 53.753 53.050 -0.214 0.000 0.856 294 N CB -0.077 38.283 38.487 -0.211 0.000 0.993 294 N HN 0.203 nan 8.380 nan 0.000 0.426 295 L N 0.009 121.143 121.223 -0.148 0.000 2.141 295 L HA -0.037 4.304 4.340 0.002 0.000 0.209 295 L C 2.245 179.158 176.870 0.072 0.000 1.094 295 L CA 0.997 55.821 54.840 -0.027 0.000 0.763 295 L CB -0.611 41.432 42.059 -0.027 0.000 0.908 295 L HN 0.166 nan 8.230 nan 0.000 0.437 296 G N -0.955 107.815 108.800 -0.050 0.000 2.679 296 G HA2 -0.158 3.803 3.960 0.002 0.000 0.212 296 G HA3 -0.158 3.803 3.960 0.002 0.000 0.212 296 G C 1.351 176.004 174.900 -0.410 0.000 1.137 296 G CA 0.864 45.982 45.100 0.030 0.000 0.787 296 G HN 0.495 nan 8.290 nan 0.000 0.534 297 S N -1.156 114.416 115.700 -0.212 0.000 2.730 297 S HA 0.363 4.835 4.470 0.002 0.000 0.244 297 S C 0.758 175.391 174.600 0.056 0.000 1.022 297 S CA -0.484 57.610 58.200 -0.176 0.000 1.014 297 S CB -0.094 63.045 63.200 -0.102 0.000 0.963 297 S HN 0.217 nan 8.310 nan 0.000 0.540 298 M N 2.767 122.481 119.600 0.190 0.000 2.250 298 M HA 0.158 4.639 4.480 0.002 0.000 0.337 298 M C -0.255 176.203 176.300 0.263 0.000 1.161 298 M CA 0.545 55.976 55.300 0.219 0.000 1.088 298 M CB 0.660 33.401 32.600 0.234 0.000 1.639 298 M HN 0.305 nan 8.290 nan 0.000 0.447 299 S N 3.888 119.679 115.700 0.152 0.000 2.667 299 S HA 0.583 5.054 4.470 0.002 0.000 0.304 299 S C 0.422 175.065 174.600 0.071 0.000 1.135 299 S CA 0.179 58.442 58.200 0.105 0.000 1.125 299 S CB 0.296 63.544 63.200 0.079 0.000 0.996 299 S HN 1.186 nan 8.310 nan 0.000 0.474 300 G N 5.210 114.022 108.800 0.021 0.000 3.581 300 G HA2 -0.374 3.587 3.960 0.002 0.000 0.336 300 G HA3 -0.374 3.587 3.960 0.002 0.000 0.336 300 G C 0.577 175.526 174.900 0.082 0.000 1.259 300 G CA 1.204 46.294 45.100 -0.017 0.000 1.001 300 G HN 0.665 nan 8.290 nan 0.000 0.662 301 D N 0.321 120.787 120.400 0.109 0.000 2.469 301 D HA 0.213 4.854 4.640 0.002 0.000 0.240 301 D C 0.481 176.848 176.300 0.111 0.000 1.087 301 D CA 0.171 54.264 54.000 0.155 0.000 0.876 301 D CB 0.154 41.020 40.800 0.109 0.000 1.160 301 D HN 0.334 nan 8.370 nan 0.000 0.497 302 E N 1.119 121.371 120.200 0.086 0.000 2.465 302 E HA 0.131 4.482 4.350 0.002 0.000 0.260 302 E C 0.323 176.966 176.600 0.072 0.000 0.980 302 E CA 0.358 56.800 56.400 0.070 0.000 0.927 302 E CB 0.686 30.423 29.700 0.061 0.000 0.934 302 E HN 0.437 nan 8.360 nan 0.000 0.459 303 I N -1.509 119.095 120.570 0.057 0.000 2.619 303 I HA 0.348 4.519 4.170 0.002 0.000 0.292 303 I C -0.511 175.624 176.117 0.031 0.000 1.100 303 I CA -1.315 60.006 61.300 0.034 0.000 1.043 303 I CB 1.982 39.991 38.000 0.015 0.000 1.239 303 I HN -0.078 nan 8.210 nan 0.000 0.420 304 V N 5.523 125.425 119.914 -0.020 0.000 2.339 304 V HA 0.819 4.940 4.120 0.002 0.000 0.261 304 V C 0.729 176.683 176.094 -0.232 0.000 1.058 304 V CA 0.434 62.691 62.300 -0.072 0.000 0.897 304 V CB -0.323 31.418 31.823 -0.136 0.000 1.052 304 V HN 1.090 nan 8.190 nan 0.000 0.480 305 G N 2.939 111.686 108.800 -0.088 0.000 2.349 305 G HA2 0.348 4.310 3.960 0.002 0.000 0.294 305 G HA3 0.348 4.310 3.960 0.002 0.000 0.294 305 G C -0.769 174.272 174.900 0.234 0.000 1.380 305 G CA -0.666 44.367 45.100 -0.113 0.000 0.811 305 G HN 0.267 nan 8.290 nan 0.000 0.519 306 T N 1.084 115.748 114.554 0.183 0.000 2.738 306 T HA 0.429 4.780 4.350 0.002 0.000 0.294 306 T C 0.251 174.994 174.700 0.071 0.000 0.914 306 T CA 0.011 62.205 62.100 0.157 0.000 1.052 306 T CB 0.663 69.584 68.868 0.089 0.000 0.897 306 T HN 0.520 nan 8.240 nan 0.000 0.522 307 V N 5.490 125.449 119.914 0.075 0.000 2.383 307 V HA 0.303 4.424 4.120 0.002 0.000 0.275 307 V C 0.254 176.373 176.094 0.042 0.000 1.036 307 V CA -0.706 61.624 62.300 0.049 0.000 0.889 307 V CB 1.305 33.159 31.823 0.051 0.000 0.985 307 V HN 0.612 nan 8.190 nan 0.000 0.459 308 V N 5.414 125.350 119.914 0.037 0.000 2.394 308 V HA 0.706 4.827 4.120 0.002 0.000 0.282 308 V C 0.523 176.638 176.094 0.034 0.000 1.031 308 V CA -0.019 62.303 62.300 0.036 0.000 0.881 308 V CB 1.474 33.315 31.823 0.030 0.000 0.982 308 V HN 1.079 nan 8.190 nan 0.000 0.451 309 T N 1.418 115.987 114.554 0.025 0.000 2.550 309 T HA 0.733 5.084 4.350 0.002 0.000 0.256 309 T C -0.309 174.392 174.700 0.002 0.000 0.866 309 T CA -0.323 61.783 62.100 0.009 0.000 1.163 309 T CB 1.615 70.489 68.868 0.009 0.000 1.460 309 T HN 0.922 nan 8.240 nan 0.000 0.498 310 K N 0.000 120.396 120.400 -0.007 0.000 2.780 310 K HA 0.000 4.321 4.320 0.002 0.000 0.191 310 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 310 K CB 0.000 32.502 32.500 0.003 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543