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 1cc4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG AHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.069 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.658 32.600 0.096 0.000 1.302 2 K N 0.474 120.910 120.400 0.059 0.000 2.508 2 K HA 0.910 5.230 4.320 0.000 0.000 0.260 2 K C -1.671 174.961 176.600 0.052 0.000 0.949 2 K CA -0.008 56.313 56.287 0.056 0.000 0.834 2 K CB 2.954 35.476 32.500 0.037 0.000 1.365 2 K HN 0.938 nan 8.250 nan 0.000 0.437 3 T N 0.564 115.151 114.554 0.056 0.000 2.731 3 T HA 0.283 4.634 4.350 0.000 0.000 0.300 3 T C -0.285 174.446 174.700 0.053 0.000 1.283 3 T CA -0.316 61.811 62.100 0.045 0.000 1.005 3 T CB 1.420 70.316 68.868 0.046 0.000 1.420 3 T HN 0.610 nan 8.240 nan 0.000 0.503 4 Q N -0.207 119.615 119.800 0.036 0.000 2.084 4 Q HA 0.298 4.638 4.340 0.000 0.000 0.194 4 Q C -0.048 176.060 176.000 0.180 0.000 0.969 4 Q CA 0.765 56.611 55.803 0.072 0.000 0.829 4 Q CB 0.369 29.025 28.738 -0.137 0.000 0.904 4 Q HN 0.356 nan 8.270 nan 0.000 0.464 5 V N 1.130 121.126 119.914 0.136 0.000 2.409 5 V HA 0.519 4.639 4.120 0.000 0.000 0.291 5 V C -0.779 175.378 176.094 0.105 0.000 1.020 5 V CA -0.777 61.631 62.300 0.180 0.000 0.848 5 V CB 1.306 33.236 31.823 0.178 0.000 0.990 5 V HN 0.223 nan 8.190 nan 0.000 0.430 6 A N 6.684 129.567 122.820 0.106 0.000 2.289 6 A HA 0.817 5.137 4.320 0.000 0.000 0.298 6 A C -0.464 177.141 177.584 0.036 0.000 1.208 6 A CA -0.312 51.755 52.037 0.050 0.000 0.845 6 A CB 0.183 19.215 19.000 0.053 0.000 1.125 6 A HN 0.791 nan 8.150 nan 0.000 0.517 7 I N 4.074 124.638 120.570 -0.010 0.000 2.362 7 I HA 0.250 4.420 4.170 0.000 0.000 0.289 7 I C -0.700 175.381 176.117 -0.060 0.000 0.994 7 I CA -0.588 60.700 61.300 -0.020 0.000 1.158 7 I CB 1.503 39.489 38.000 -0.025 0.000 1.315 7 I HN 0.414 nan 8.210 nan 0.000 0.451 8 I N 5.595 126.137 120.570 -0.046 0.000 2.297 8 I HA 0.546 4.716 4.170 0.000 0.000 0.291 8 I C 0.676 176.758 176.117 -0.059 0.000 1.033 8 I CA -0.276 60.983 61.300 -0.068 0.000 1.253 8 I CB 0.031 38.000 38.000 -0.050 0.000 1.396 8 I HN 0.820 nan 8.210 nan 0.000 0.476 9 G N 4.667 113.418 108.800 -0.082 0.000 3.226 9 G HA2 0.197 4.157 3.960 0.000 0.000 0.685 9 G HA3 0.197 4.157 3.960 0.000 0.000 0.685 9 G C -0.356 174.507 174.900 -0.061 0.000 1.207 9 G CA -0.390 44.675 45.100 -0.059 0.000 0.877 9 G HN 0.928 nan 8.290 nan 0.000 0.585 10 A N 1.525 124.314 122.820 -0.051 0.000 2.827 10 A HA 0.786 5.106 4.320 0.000 0.000 0.300 10 A C 1.325 178.934 177.584 0.042 0.000 1.237 10 A CA 1.095 53.114 52.037 -0.030 0.000 0.964 10 A CB -0.192 18.756 19.000 -0.086 0.000 1.143 10 A HN 2.064 nan 8.150 nan 0.000 0.554 11 G N -0.094 108.725 108.800 0.032 0.000 2.510 11 G HA2 0.445 4.405 3.960 0.000 0.000 0.280 11 G HA3 0.445 4.405 3.960 0.000 0.000 0.280 11 G C -1.381 173.542 174.900 0.037 0.000 1.386 11 G CA -1.054 44.074 45.100 0.046 0.000 1.047 11 G HN 0.104 nan 8.290 nan 0.000 0.527 12 P HA -0.081 nan 4.420 nan 0.000 0.215 12 P C 2.255 179.574 177.300 0.032 0.000 1.157 12 P CA 1.852 64.975 63.100 0.038 0.000 0.868 12 P CB 0.087 31.813 31.700 0.043 0.000 0.788 13 S N -0.359 115.359 115.700 0.029 0.000 2.351 13 S HA -0.148 4.322 4.470 0.000 0.000 0.220 13 S C 2.262 176.873 174.600 0.018 0.000 1.035 13 S CA 1.787 60.004 58.200 0.028 0.000 1.031 13 S CB -1.684 61.530 63.200 0.024 0.000 0.928 13 S HN 0.288 nan 8.310 nan 0.000 0.433 14 G N 1.471 110.275 108.800 0.007 0.000 2.440 14 G HA2 -0.145 3.816 3.960 0.000 0.000 0.218 14 G HA3 -0.145 3.816 3.960 0.000 0.000 0.218 14 G C 1.385 176.279 174.900 -0.010 0.000 1.154 14 G CA 0.739 45.836 45.100 -0.006 0.000 0.767 14 G HN 0.409 nan 8.290 nan 0.000 0.552 15 L N -0.488 120.733 121.223 -0.003 0.000 2.017 15 L HA -0.016 4.324 4.340 0.000 0.000 0.208 15 L C 2.693 179.558 176.870 -0.008 0.000 1.073 15 L CA 0.568 55.407 54.840 -0.003 0.000 0.745 15 L CB -0.467 41.602 42.059 0.017 0.000 0.894 15 L HN 0.221 nan 8.230 nan 0.000 0.432 16 L N -0.193 121.030 121.223 0.000 0.000 2.046 16 L HA -0.217 4.123 4.340 0.000 0.000 0.208 16 L C 2.326 179.172 176.870 -0.040 0.000 1.077 16 L CA 1.633 56.465 54.840 -0.013 0.000 0.747 16 L CB -0.573 41.491 42.059 0.009 0.000 0.896 16 L HN 0.137 nan 8.230 nan 0.000 0.432 17 L N -0.260 120.952 121.223 -0.018 0.000 2.046 17 L HA -0.018 4.322 4.340 0.000 0.000 0.208 17 L C 2.327 179.183 176.870 -0.024 0.000 1.077 17 L CA 2.129 56.959 54.840 -0.017 0.000 0.747 17 L CB -1.438 40.629 42.059 0.013 0.000 0.896 17 L HN 0.299 nan 8.230 nan 0.000 0.432 18 G N -1.517 107.274 108.800 -0.015 0.000 2.418 18 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 18 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 18 G C 1.517 176.417 174.900 -0.000 0.000 1.158 18 G CA 0.847 45.944 45.100 -0.005 0.000 0.771 18 G HN 0.452 nan 8.290 nan 0.000 0.545 19 Q N 0.041 119.824 119.800 -0.029 0.000 2.046 19 Q HA 0.110 4.450 4.340 0.000 0.000 0.200 19 Q C 2.584 178.550 176.000 -0.056 0.000 0.975 19 Q CA 0.961 56.749 55.803 -0.025 0.000 0.836 19 Q CB -0.411 28.304 28.738 -0.038 0.000 0.896 19 Q HN 0.508 nan 8.270 nan 0.000 0.428 20 L N -0.488 120.626 121.223 -0.181 0.000 2.017 20 L HA -0.202 4.138 4.340 0.000 0.000 0.208 20 L C 2.285 178.994 176.870 -0.269 0.000 1.073 20 L CA 1.041 55.618 54.840 -0.440 0.000 0.745 20 L CB -0.506 41.013 42.059 -0.899 0.000 0.894 20 L HN 0.264 nan 8.230 nan 0.000 0.432 21 L N -1.184 119.999 121.223 -0.067 0.000 2.017 21 L HA -0.263 4.077 4.340 0.000 0.000 0.208 21 L C 2.679 179.590 176.870 0.069 0.000 1.073 21 L CA 1.372 56.272 54.840 0.099 0.000 0.745 21 L CB -0.714 41.403 42.059 0.096 0.000 0.894 21 L HN 0.316 nan 8.230 nan 0.000 0.432 22 H N 0.570 119.627 119.070 -0.021 0.000 2.319 22 H HA -0.172 4.384 4.556 0.000 0.000 0.299 22 H C 2.251 177.573 175.328 -0.010 0.000 1.092 22 H CA 1.758 57.795 56.048 -0.020 0.000 1.302 22 H CB 0.160 29.908 29.762 -0.024 0.000 1.373 22 H HN 0.076 nan 8.280 nan 0.000 0.497 23 K N -0.401 120.026 120.400 0.046 0.000 2.152 23 K HA -0.058 4.262 4.320 0.000 0.000 0.206 23 K C 1.947 178.542 176.600 -0.009 0.000 1.048 23 K CA 0.938 57.228 56.287 0.006 0.000 0.933 23 K CB -0.014 32.496 32.500 0.016 0.000 0.721 23 K HN 0.383 nan 8.250 nan 0.000 0.447 24 A N 0.120 122.963 122.820 0.039 0.000 2.251 24 A HA 0.205 4.525 4.320 0.000 0.000 0.209 24 A C 1.238 178.817 177.584 -0.008 0.000 1.187 24 A CA 0.797 52.880 52.037 0.076 0.000 0.823 24 A CB -0.114 19.027 19.000 0.234 0.000 0.846 24 A HN 0.408 nan 8.150 nan 0.000 0.486 25 G N -0.916 107.827 108.800 -0.095 0.000 2.141 25 G HA2 -0.203 3.758 3.960 0.000 0.000 0.242 25 G HA3 -0.203 3.758 3.960 0.000 0.000 0.242 25 G C -0.000 174.808 174.900 -0.153 0.000 0.982 25 G CA 0.204 45.218 45.100 -0.144 0.000 0.662 25 G HN 0.471 nan 8.290 nan 0.000 0.527 26 I N 2.016 122.505 120.570 -0.136 0.000 2.307 26 I HA 0.264 4.435 4.170 0.000 0.000 0.289 26 I C -0.338 175.704 176.117 -0.125 0.000 1.021 26 I CA -0.936 60.242 61.300 -0.204 0.000 1.224 26 I CB 0.928 38.802 38.000 -0.211 0.000 1.376 26 I HN -0.046 nan 8.210 nan 0.000 0.470 27 D N 6.077 126.399 120.400 -0.130 0.000 2.414 27 D HA 0.157 4.797 4.640 0.000 0.000 0.242 27 D C -0.402 175.895 176.300 -0.005 0.000 1.129 27 D CA 0.389 54.370 54.000 -0.030 0.000 0.885 27 D CB 0.868 41.653 40.800 -0.026 0.000 1.198 27 D HN 0.656 nan 8.370 nan 0.000 0.437 28 N N -1.312 117.414 118.700 0.042 0.000 2.396 28 N HA 0.544 5.285 4.740 0.000 0.000 0.275 28 N C -1.782 173.738 175.510 0.017 0.000 1.218 28 N CA -0.929 52.142 53.050 0.034 0.000 0.812 28 N CB 1.432 39.943 38.487 0.039 0.000 1.592 28 N HN 0.051 nan 8.380 nan 0.000 0.480 29 V N 1.229 121.141 119.914 -0.004 0.000 2.540 29 V HA 0.498 4.618 4.120 0.000 0.000 0.302 29 V C -0.415 175.629 176.094 -0.084 0.000 1.035 29 V CA -0.660 61.614 62.300 -0.043 0.000 0.873 29 V CB 1.414 33.213 31.823 -0.040 0.000 0.992 29 V HN 0.681 nan 8.190 nan 0.000 0.428 30 I N 5.264 125.757 120.570 -0.129 0.000 2.354 30 I HA 0.397 4.567 4.170 0.000 0.000 0.292 30 I C -1.106 174.852 176.117 -0.265 0.000 0.989 30 I CA -0.699 60.498 61.300 -0.172 0.000 1.188 30 I CB 1.724 39.620 38.000 -0.175 0.000 1.342 30 I HN 0.281 nan 8.210 nan 0.000 0.457 31 L N 6.192 127.251 121.223 -0.272 0.000 2.305 31 L HA 0.439 4.779 4.340 0.000 0.000 0.284 31 L C -0.258 176.449 176.870 -0.273 0.000 1.013 31 L CA -0.434 54.200 54.840 -0.344 0.000 0.819 31 L CB 1.207 43.023 42.059 -0.404 0.000 1.227 31 L HN 0.484 nan 8.230 nan 0.000 0.417 32 E N 2.508 122.531 120.200 -0.295 0.000 2.210 32 E HA 0.369 4.719 4.350 0.000 0.000 0.266 32 E C 0.658 177.210 176.600 -0.080 0.000 0.883 32 E CA -0.457 55.830 56.400 -0.190 0.000 0.761 32 E CB 1.447 30.988 29.700 -0.266 0.000 1.156 32 E HN 0.424 nan 8.360 nan 0.000 0.412 33 R N 2.545 123.017 120.500 -0.047 0.000 2.081 33 R HA -0.061 4.280 4.340 0.000 0.000 0.235 33 R C 0.402 176.692 176.300 -0.017 0.000 1.131 33 R CA 1.229 57.311 56.100 -0.031 0.000 0.960 33 R CB 0.206 30.476 30.300 -0.050 0.000 0.856 33 R HN 0.592 nan 8.270 nan 0.000 0.436 34 Q N 0.012 119.807 119.800 -0.009 0.000 2.177 34 Q HA 0.123 4.464 4.340 0.000 0.000 0.183 34 Q C 0.129 176.215 176.000 0.142 0.000 1.040 34 Q CA 0.121 55.910 55.803 -0.023 0.000 1.089 34 Q CB 0.747 29.418 28.738 -0.111 0.000 1.130 34 Q HN 0.233 nan 8.270 nan 0.000 0.575 35 T N -3.190 111.420 114.554 0.093 0.000 2.934 35 T HA 0.312 4.663 4.350 0.000 0.000 0.283 35 T C -2.036 172.634 174.700 -0.050 0.000 1.005 35 T CA -1.885 60.234 62.100 0.031 0.000 1.041 35 T CB 1.120 69.992 68.868 0.006 0.000 1.042 35 T HN 0.119 nan 8.240 nan 0.000 0.505 36 P HA -0.104 nan 4.420 nan 0.000 0.216 36 P C 1.117 178.348 177.300 -0.115 0.000 1.150 36 P CA 1.082 63.924 63.100 -0.429 0.000 0.843 36 P CB 0.032 31.370 31.700 -0.602 0.000 0.787 37 D N -1.617 118.737 120.400 -0.077 0.000 2.097 37 D HA -0.211 4.430 4.640 0.000 0.000 0.195 37 D C 1.977 178.298 176.300 0.035 0.000 0.989 37 D CA 1.254 55.242 54.000 -0.019 0.000 0.827 37 D CB -0.887 39.906 40.800 -0.011 0.000 0.966 37 D HN 0.214 nan 8.370 nan 0.000 0.456 38 Y N 2.298 122.580 120.300 -0.031 0.000 2.128 38 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 38 Y C 2.420 178.322 175.900 0.003 0.000 1.154 38 Y CA 1.092 59.188 58.100 -0.008 0.000 1.149 38 Y CB -0.371 38.092 38.460 0.006 0.000 0.976 38 Y HN -0.244 nan 8.280 nan 0.000 0.505 39 V N -0.299 119.770 119.914 0.258 0.000 2.332 39 V HA -0.305 3.815 4.120 0.000 0.000 0.248 39 V C 2.230 178.356 176.094 0.053 0.000 1.055 39 V CA 1.629 64.037 62.300 0.179 0.000 1.038 39 V CB -0.830 31.104 31.823 0.185 0.000 0.651 39 V HN 0.331 nan 8.190 nan 0.000 0.450 40 L N 1.097 122.330 121.223 0.017 0.000 2.456 40 L HA 0.041 4.381 4.340 0.000 0.000 0.224 40 L C 2.276 179.110 176.870 -0.059 0.000 1.148 40 L CA 1.811 56.639 54.840 -0.021 0.000 0.825 40 L CB -1.413 40.630 42.059 -0.028 0.000 0.937 40 L HN 0.358 nan 8.230 nan 0.000 0.450 41 G N -1.190 107.548 108.800 -0.103 0.000 2.712 41 G HA2 -0.089 3.871 3.960 0.000 0.000 0.212 41 G HA3 -0.089 3.871 3.960 0.000 0.000 0.212 41 G C 0.867 175.680 174.900 -0.145 0.000 1.142 41 G CA -0.341 44.669 45.100 -0.151 0.000 0.789 41 G HN 0.254 nan 8.290 nan 0.000 0.535 42 R N 0.779 121.211 120.500 -0.113 0.000 2.296 42 R HA 0.227 4.567 4.340 0.000 0.000 0.323 42 R C 0.830 177.105 176.300 -0.043 0.000 1.067 42 R CA -0.638 55.419 56.100 -0.072 0.000 0.946 42 R CB 1.005 31.289 30.300 -0.026 0.000 0.991 42 R HN 0.032 nan 8.270 nan 0.000 0.448 43 I N 2.410 122.959 120.570 -0.035 0.000 2.130 43 I HA -0.152 4.018 4.170 0.000 0.000 0.234 43 I C 1.625 177.749 176.117 0.013 0.000 1.067 43 I CA 1.104 62.391 61.300 -0.022 0.000 1.339 43 I CB -0.817 37.167 38.000 -0.027 0.000 1.073 43 I HN 0.729 nan 8.210 nan 0.000 0.405 44 R N -0.175 120.356 120.500 0.052 0.000 3.835 44 R HA -0.249 4.091 4.340 0.000 0.000 0.455 44 R C 0.718 177.080 176.300 0.103 0.000 0.241 44 R CA 1.116 57.264 56.100 0.079 0.000 1.439 44 R CB -2.012 28.316 30.300 0.046 0.000 0.987 44 R HN 0.449 nan 8.270 nan 0.000 0.570 45 A N 0.324 123.189 122.820 0.074 0.000 2.555 45 A HA 0.356 4.676 4.320 0.000 0.000 0.233 45 A C 1.260 178.887 177.584 0.071 0.000 1.060 45 A CA 0.913 52.998 52.037 0.081 0.000 0.759 45 A CB 0.172 19.208 19.000 0.060 0.000 0.995 45 A HN 0.755 nan 8.150 nan 0.000 0.506 46 G N 0.051 108.906 108.800 0.091 0.000 2.663 46 G HA2 0.398 4.359 3.960 0.000 0.000 0.200 46 G HA3 0.398 4.359 3.960 0.000 0.000 0.200 46 G C -0.169 174.770 174.900 0.065 0.000 1.114 46 G CA 0.417 45.556 45.100 0.064 0.000 0.861 46 G HN 0.727 nan 8.290 nan 0.000 0.702 47 V N 2.578 122.544 119.914 0.086 0.000 2.398 47 V HA 0.562 4.682 4.120 0.000 0.000 0.286 47 V C -0.457 175.672 176.094 0.058 0.000 1.026 47 V CA -0.534 61.811 62.300 0.075 0.000 0.868 47 V CB 1.402 33.295 31.823 0.116 0.000 0.982 47 V HN 0.148 nan 8.190 nan 0.000 0.443 48 L N 4.134 125.391 121.223 0.057 0.000 2.346 48 L HA 0.609 4.949 4.340 0.000 0.000 0.276 48 L C 0.208 177.104 176.870 0.044 0.000 1.006 48 L CA -0.656 54.219 54.840 0.058 0.000 0.817 48 L CB 2.007 44.115 42.059 0.082 0.000 1.272 48 L HN 0.566 nan 8.230 nan 0.000 0.421 49 E N 0.789 121.013 120.200 0.040 0.000 2.371 49 E HA -0.002 4.349 4.350 0.000 0.000 0.257 49 E C 0.190 176.812 176.600 0.037 0.000 1.134 49 E CA -0.315 56.108 56.400 0.038 0.000 0.919 49 E CB 1.120 30.854 29.700 0.057 0.000 1.025 49 E HN 0.441 nan 8.360 nan 0.000 0.438 50 Q N 1.311 121.124 119.800 0.021 0.000 2.170 50 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 50 Q C 1.785 177.756 176.000 -0.050 0.000 0.976 50 Q CA 2.057 57.855 55.803 -0.007 0.000 0.858 50 Q CB -0.482 28.248 28.738 -0.013 0.000 0.907 50 Q HN 0.769 nan 8.270 nan 0.000 0.433 51 G N 0.515 109.272 108.800 -0.071 0.000 2.418 51 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 51 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 51 G C 1.460 176.313 174.900 -0.078 0.000 1.158 51 G CA 1.034 45.989 45.100 -0.242 0.000 0.771 51 G HN 0.511 nan 8.290 nan 0.000 0.545 52 M N 0.354 119.999 119.600 0.074 0.000 2.132 52 M HA 0.044 4.524 4.480 0.000 0.000 0.263 52 M C 2.378 178.702 176.300 0.040 0.000 1.065 52 M CA 1.289 56.650 55.300 0.101 0.000 1.122 52 M CB -0.166 32.502 32.600 0.113 0.000 1.365 52 M HN -0.010 nan 8.290 nan 0.000 0.411 53 V N 1.187 121.111 119.914 0.016 0.000 2.332 53 V HA -0.294 3.826 4.120 0.000 0.000 0.248 53 V C 1.887 177.966 176.094 -0.025 0.000 1.055 53 V CA 2.271 64.567 62.300 -0.007 0.000 1.038 53 V CB -0.998 30.816 31.823 -0.014 0.000 0.651 53 V HN 0.511 nan 8.190 nan 0.000 0.450 54 D N -0.464 119.909 120.400 -0.044 0.000 2.178 54 D HA -0.112 4.528 4.640 0.000 0.000 0.202 54 D C 1.915 178.191 176.300 -0.039 0.000 0.974 54 D CA 0.844 54.811 54.000 -0.055 0.000 0.841 54 D CB -0.166 40.578 40.800 -0.093 0.000 0.953 54 D HN 0.309 nan 8.370 nan 0.000 0.478 55 L N 0.539 121.748 121.223 -0.024 0.000 2.093 55 L HA -0.041 4.299 4.340 0.000 0.000 0.208 55 L C 2.152 179.019 176.870 -0.006 0.000 1.085 55 L CA 1.095 55.939 54.840 0.006 0.000 0.755 55 L CB -0.381 41.716 42.059 0.064 0.000 0.904 55 L HN 0.000 nan 8.230 nan 0.000 0.435 56 L N -1.151 120.071 121.223 -0.001 0.000 2.141 56 L HA -0.185 4.155 4.340 0.000 0.000 0.209 56 L C 2.713 179.572 176.870 -0.019 0.000 1.094 56 L CA 1.118 55.955 54.840 -0.005 0.000 0.763 56 L CB -0.440 41.620 42.059 0.002 0.000 0.908 56 L HN 0.260 nan 8.230 nan 0.000 0.437 57 R N 0.286 120.772 120.500 -0.023 0.000 2.066 57 R HA -0.198 4.142 4.340 0.000 0.000 0.232 57 R C 2.245 178.534 176.300 -0.019 0.000 1.131 57 R CA 1.541 57.627 56.100 -0.024 0.000 0.955 57 R CB -0.095 30.189 30.300 -0.027 0.000 0.851 57 R HN 0.314 nan 8.270 nan 0.000 0.432 58 E N -0.250 119.939 120.200 -0.018 0.000 2.118 58 E HA -0.179 4.171 4.350 0.000 0.000 0.195 58 E C 1.359 177.939 176.600 -0.033 0.000 0.992 58 E CA 1.212 57.604 56.400 -0.013 0.000 0.804 58 E CB -0.047 29.652 29.700 -0.001 0.000 0.741 58 E HN 0.478 nan 8.360 nan 0.000 0.458 59 A N -0.059 122.731 122.820 -0.050 0.000 2.235 59 A HA 0.170 4.490 4.320 0.000 0.000 0.208 59 A C 1.599 179.166 177.584 -0.029 0.000 1.172 59 A CA 0.953 52.952 52.037 -0.062 0.000 0.786 59 A CB -0.453 18.505 19.000 -0.070 0.000 0.804 59 A HN 0.431 nan 8.150 nan 0.000 0.479 60 G N -1.081 107.708 108.800 -0.018 0.000 2.198 60 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 60 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 60 G C 0.494 175.391 174.900 -0.006 0.000 1.025 60 G CA 0.773 45.868 45.100 -0.008 0.000 0.769 60 G HN 1.760 nan 8.290 nan 0.000 0.507 61 V N -2.160 117.750 119.914 -0.008 0.000 2.759 61 V HA 0.583 4.703 4.120 0.000 0.000 0.342 61 V C 0.534 176.623 176.094 -0.008 0.000 1.228 61 V CA 0.341 62.641 62.300 0.000 0.000 1.302 61 V CB 0.737 32.567 31.823 0.011 0.000 1.496 61 V HN 0.324 nan 8.190 nan 0.000 0.628 62 D N -0.351 120.033 120.400 -0.027 0.000 2.479 62 D HA 0.061 4.701 4.640 0.000 0.000 0.218 62 D C 1.471 177.725 176.300 -0.076 0.000 1.177 62 D CA -0.342 53.622 54.000 -0.061 0.000 0.830 62 D CB 0.387 41.150 40.800 -0.062 0.000 1.014 62 D HN 0.437 nan 8.370 nan 0.000 0.503 63 R N 1.377 121.851 120.500 -0.043 0.000 2.088 63 R HA -0.075 4.265 4.340 0.000 0.000 0.232 63 R C 2.105 178.373 176.300 -0.053 0.000 1.136 63 R CA 1.438 57.516 56.100 -0.036 0.000 0.926 63 R CB 0.080 30.373 30.300 -0.011 0.000 0.837 63 R HN 0.041 nan 8.270 nan 0.000 0.429 64 R N -0.025 120.454 120.500 -0.034 0.000 2.096 64 R HA -0.144 4.196 4.340 0.000 0.000 0.235 64 R C 2.428 178.618 176.300 -0.183 0.000 1.127 64 R CA 1.783 57.872 56.100 -0.018 0.000 0.968 64 R CB -0.370 29.990 30.300 0.101 0.000 0.861 64 R HN 0.393 nan 8.270 nan 0.000 0.440 65 M N 0.516 119.869 119.600 -0.411 0.000 2.086 65 M HA -0.161 4.319 4.480 0.000 0.000 0.261 65 M C 2.247 178.284 176.300 -0.438 0.000 1.067 65 M CA 2.062 56.830 55.300 -0.887 0.000 1.116 65 M CB -0.166 31.995 32.600 -0.730 0.000 1.348 65 M HN 0.228 nan 8.290 nan 0.000 0.407 66 A N 0.237 122.916 122.820 -0.234 0.000 1.978 66 A HA -0.223 4.097 4.320 0.000 0.000 0.220 66 A C 2.193 179.723 177.584 -0.089 0.000 1.170 66 A CA 1.966 53.926 52.037 -0.129 0.000 0.636 66 A CB -0.757 18.194 19.000 -0.082 0.000 0.810 66 A HN 0.663 nan 8.150 nan 0.000 0.448 67 R N -0.950 119.499 120.500 -0.084 0.000 2.066 67 R HA -0.062 4.278 4.340 0.000 0.000 0.224 67 R C 0.677 176.973 176.300 -0.007 0.000 1.122 67 R CA 1.481 57.562 56.100 -0.032 0.000 0.974 67 R CB -0.018 30.275 30.300 -0.013 0.000 0.871 67 R HN 0.380 nan 8.270 nan 0.000 0.435 68 D N -0.483 119.914 120.400 -0.006 0.000 2.392 68 D HA 0.098 4.738 4.640 0.000 0.000 0.206 68 D C 0.402 176.776 176.300 0.124 0.000 1.046 68 D CA 0.346 54.400 54.000 0.090 0.000 0.865 68 D CB 0.383 41.310 40.800 0.213 0.000 0.969 68 D HN 0.277 nan 8.370 nan 0.000 0.509 69 G N 0.672 109.460 108.800 -0.020 0.000 2.483 69 G HA2 0.427 4.387 3.960 0.000 0.000 0.248 69 G HA3 0.427 4.387 3.960 0.000 0.000 0.248 69 G C -0.246 174.698 174.900 0.075 0.000 1.248 69 G CA -0.360 44.764 45.100 0.039 0.000 0.838 69 G HN 0.083 nan 8.290 nan 0.000 0.566 70 L N 1.930 123.222 121.223 0.115 0.000 2.287 70 L HA 0.303 4.643 4.340 0.000 0.000 0.287 70 L C -0.073 176.908 176.870 0.185 0.000 1.022 70 L CA -0.954 53.986 54.840 0.166 0.000 0.814 70 L CB 1.809 44.015 42.059 0.245 0.000 1.217 70 L HN 0.135 nan 8.230 nan 0.000 0.420 71 V N 3.082 123.123 119.914 0.212 0.000 2.488 71 V HA 0.191 4.311 4.120 0.000 0.000 0.277 71 V C 0.055 176.377 176.094 0.379 0.000 1.046 71 V CA -0.237 62.189 62.300 0.209 0.000 0.986 71 V CB 0.497 32.395 31.823 0.126 0.000 0.989 71 V HN 0.621 nan 8.190 nan 0.000 0.475 72 H N 3.682 122.813 119.070 0.102 0.000 2.466 72 H HA 0.356 4.912 4.556 0.000 0.000 0.338 72 H C 0.097 175.484 175.328 0.100 0.000 1.091 72 H CA -0.619 55.492 56.048 0.104 0.000 1.207 72 H CB 2.236 32.063 29.762 0.109 0.000 1.466 72 H HN 0.691 nan 8.280 nan 0.000 0.493 73 E N 2.111 122.407 120.200 0.160 0.000 2.476 73 E HA 0.171 4.521 4.350 0.000 0.000 0.199 73 E C 0.674 177.328 176.600 0.089 0.000 1.021 73 E CA -0.240 56.229 56.400 0.116 0.000 0.907 73 E CB 1.256 31.010 29.700 0.090 0.000 0.974 73 E HN 0.685 nan 8.360 nan 0.000 0.489 74 G N 0.408 109.249 108.800 0.068 0.000 2.649 74 G HA2 0.512 4.472 3.960 0.000 0.000 0.290 74 G HA3 0.512 4.472 3.960 0.000 0.000 0.290 74 G C -1.796 173.110 174.900 0.010 0.000 1.426 74 G CA -0.434 44.682 45.100 0.027 0.000 0.794 74 G HN -0.004 nan 8.290 nan 0.000 0.483 75 V N -0.829 119.075 119.914 -0.017 0.000 3.120 75 V HA 0.704 4.824 4.120 0.000 0.000 0.303 75 V C -1.429 174.676 176.094 0.017 0.000 1.238 75 V CA -0.767 61.536 62.300 0.005 0.000 1.008 75 V CB 2.241 34.026 31.823 -0.063 0.000 1.064 75 V HN 0.867 nan 8.190 nan 0.000 0.434 76 E N 4.811 125.054 120.200 0.071 0.000 2.227 76 E HA 0.587 4.937 4.350 0.000 0.000 0.268 76 E C -1.367 175.323 176.600 0.149 0.000 0.907 76 E CA -0.868 55.581 56.400 0.081 0.000 0.786 76 E CB 2.460 32.191 29.700 0.052 0.000 1.191 76 E HN 0.438 nan 8.360 nan 0.000 0.411 77 I N 1.626 122.279 120.570 0.139 0.000 2.436 77 I HA 0.433 4.604 4.170 0.000 0.000 0.289 77 I C -0.450 175.794 176.117 0.212 0.000 1.010 77 I CA -0.645 60.761 61.300 0.178 0.000 1.098 77 I CB 1.376 39.458 38.000 0.137 0.000 1.266 77 I HN 0.497 nan 8.210 nan 0.000 0.434 78 A N 7.486 130.423 122.820 0.195 0.000 2.318 78 A HA 0.906 5.226 4.320 0.000 0.000 0.317 78 A C -1.012 176.723 177.584 0.252 0.000 1.159 78 A CA -0.346 51.786 52.037 0.158 0.000 0.799 78 A CB 1.019 20.053 19.000 0.056 0.000 1.194 78 A HN 0.608 nan 8.150 nan 0.000 0.479 79 F N -0.570 119.385 119.950 0.008 0.000 2.693 79 F HA 0.651 5.178 4.527 0.000 0.000 0.309 79 F C 0.372 176.168 175.800 -0.006 0.000 1.129 79 F CA -0.611 57.388 58.000 -0.002 0.000 0.948 79 F CB 1.209 40.206 39.000 -0.004 0.000 1.315 79 F HN 1.679 nan 8.300 nan 0.000 0.447 80 A N 1.452 124.197 122.820 -0.126 0.000 2.550 80 A HA 0.241 4.561 4.320 0.000 0.000 0.298 80 A C 1.773 179.186 177.584 -0.285 0.000 1.485 80 A CA 1.760 53.673 52.037 -0.207 0.000 0.780 80 A CB -2.265 16.643 19.000 -0.153 0.000 1.045 80 A HN 3.015 nan 8.150 nan 0.000 0.423 81 G N -2.317 106.360 108.800 -0.205 0.000 2.153 81 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 81 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 81 G C -0.104 174.670 174.900 -0.211 0.000 0.994 81 G CA 1.105 46.108 45.100 -0.162 0.000 0.698 81 G HN 1.413 nan 8.290 nan 0.000 0.521 82 Q N -1.190 118.405 119.800 -0.341 0.000 2.413 82 Q HA 0.748 5.088 4.340 0.000 0.000 0.276 82 Q C -0.033 175.853 176.000 -0.190 0.000 1.099 82 Q CA -0.857 54.760 55.803 -0.310 0.000 0.814 82 Q CB 1.803 30.234 28.738 -0.513 0.000 1.379 82 Q HN 0.331 nan 8.270 nan 0.000 0.436 83 R N 1.410 121.864 120.500 -0.078 0.000 2.451 83 R HA 0.481 4.822 4.340 0.000 0.000 0.307 83 R C -0.939 175.384 176.300 0.038 0.000 0.965 83 R CA -0.887 55.214 56.100 0.001 0.000 0.865 83 R CB 1.274 31.573 30.300 -0.001 0.000 1.174 83 R HN 0.249 nan 8.270 nan 0.000 0.455 84 R N 2.435 122.994 120.500 0.099 0.000 2.445 84 R HA 0.349 4.689 4.340 0.000 0.000 0.308 84 R C -0.273 176.075 176.300 0.081 0.000 0.961 84 R CA -0.824 55.340 56.100 0.106 0.000 0.862 84 R CB 1.851 32.259 30.300 0.180 0.000 1.144 84 R HN 0.488 nan 8.270 nan 0.000 0.447 85 R N 3.187 123.720 120.500 0.055 0.000 2.312 85 R HA 0.437 4.777 4.340 0.000 0.000 0.311 85 R C -0.459 175.860 176.300 0.032 0.000 1.004 85 R CA -0.491 55.632 56.100 0.037 0.000 0.902 85 R CB 0.743 31.059 30.300 0.028 0.000 1.073 85 R HN 0.552 nan 8.270 nan 0.000 0.457 86 I N 3.658 124.239 120.570 0.018 0.000 2.312 86 I HA 0.086 4.256 4.170 0.000 0.000 0.290 86 I C -0.160 175.963 176.117 0.010 0.000 1.008 86 I CA -0.458 60.849 61.300 0.011 0.000 1.226 86 I CB 1.475 39.469 38.000 -0.010 0.000 1.371 86 I HN 0.487 nan 8.210 nan 0.000 0.468 87 D N 7.403 127.815 120.400 0.020 0.000 2.402 87 D HA 0.130 4.770 4.640 0.000 0.000 0.235 87 D C 1.041 177.360 176.300 0.032 0.000 1.226 87 D CA 0.090 54.107 54.000 0.027 0.000 0.918 87 D CB 0.842 41.659 40.800 0.028 0.000 1.043 87 D HN 0.478 nan 8.370 nan 0.000 0.506 88 L N 3.273 124.521 121.223 0.042 0.000 2.017 88 L HA -0.167 4.173 4.340 0.000 0.000 0.208 88 L C 2.541 179.446 176.870 0.058 0.000 1.073 88 L CA 1.029 55.905 54.840 0.061 0.000 0.745 88 L CB -0.295 41.826 42.059 0.103 0.000 0.894 88 L HN 0.349 nan 8.230 nan 0.000 0.432 89 K N 0.223 120.659 120.400 0.059 0.000 2.009 89 K HA -0.238 4.082 4.320 0.000 0.000 0.210 89 K C 2.406 179.027 176.600 0.036 0.000 1.049 89 K CA 1.519 57.836 56.287 0.050 0.000 0.929 89 K CB -0.057 32.474 32.500 0.052 0.000 0.714 89 K HN 0.112 nan 8.250 nan 0.000 0.440 90 R N 0.541 121.060 120.500 0.032 0.000 2.070 90 R HA -0.093 4.247 4.340 0.000 0.000 0.233 90 R C 2.338 178.650 176.300 0.019 0.000 1.137 90 R CA 1.503 57.617 56.100 0.023 0.000 0.945 90 R CB -0.262 30.051 30.300 0.021 0.000 0.845 90 R HN 0.207 nan 8.270 nan 0.000 0.430 91 L N 0.521 121.755 121.223 0.020 0.000 2.291 91 L HA -0.055 4.285 4.340 0.000 0.000 0.214 91 L C 2.174 179.052 176.870 0.012 0.000 1.120 91 L CA 1.147 55.996 54.840 0.014 0.000 0.799 91 L CB -0.083 41.983 42.059 0.013 0.000 0.925 91 L HN 0.300 nan 8.230 nan 0.000 0.446 92 S N -1.050 114.662 115.700 0.019 0.000 2.556 92 S HA 0.236 4.706 4.470 0.000 0.000 0.216 92 S C 1.327 175.934 174.600 0.012 0.000 0.970 92 S CA 0.259 58.468 58.200 0.015 0.000 0.912 92 S CB 0.544 63.760 63.200 0.027 0.000 0.790 92 S HN 0.450 nan 8.310 nan 0.000 0.504 93 G N 0.165 108.973 108.800 0.013 0.000 2.165 93 G HA2 0.223 4.183 3.960 0.000 0.000 0.226 93 G HA3 0.223 4.183 3.960 0.000 0.000 0.226 93 G C 0.960 175.868 174.900 0.013 0.000 1.035 93 G CA 0.189 45.296 45.100 0.011 0.000 0.744 93 G HN 1.796 nan 8.290 nan 0.000 0.501 94 G N -1.445 107.367 108.800 0.019 0.000 2.195 94 G HA2 -0.201 3.759 3.960 0.000 0.000 0.224 94 G HA3 -0.201 3.759 3.960 0.000 0.000 0.224 94 G C 0.472 175.389 174.900 0.028 0.000 0.990 94 G CA 0.806 45.919 45.100 0.022 0.000 0.639 94 G HN 0.997 nan 8.290 nan 0.000 0.514 95 K N 1.099 121.517 120.400 0.031 0.000 2.168 95 K HA 0.599 4.919 4.320 0.000 0.000 0.258 95 K C 0.651 177.289 176.600 0.063 0.000 1.010 95 K CA 0.564 56.874 56.287 0.038 0.000 0.929 95 K CB 0.897 33.416 32.500 0.032 0.000 0.998 95 K HN 0.434 nan 8.250 nan 0.000 0.479 96 T N -2.986 111.612 114.554 0.073 0.000 2.778 96 T HA 0.595 4.946 4.350 0.000 0.000 0.293 96 T C -0.484 174.285 174.700 0.116 0.000 1.144 96 T CA -1.018 61.147 62.100 0.108 0.000 1.010 96 T CB 1.068 69.997 68.868 0.102 0.000 1.325 96 T HN 0.382 nan 8.240 nan 0.000 0.515 97 V N -2.038 117.968 119.914 0.155 0.000 2.960 97 V HA 0.923 5.043 4.120 0.000 0.000 0.315 97 V C -0.612 175.540 176.094 0.095 0.000 1.087 97 V CA -0.749 61.629 62.300 0.131 0.000 0.982 97 V CB 1.651 33.589 31.823 0.190 0.000 1.039 97 V HN 1.109 nan 8.190 nan 0.000 0.437 98 T N 1.929 116.514 114.554 0.053 0.000 2.824 98 T HA 0.590 4.941 4.350 0.000 0.000 0.282 98 T C -0.579 174.120 174.700 -0.001 0.000 0.993 98 T CA -0.323 61.792 62.100 0.025 0.000 0.967 98 T CB 1.565 70.451 68.868 0.031 0.000 0.960 98 T HN 0.699 nan 8.240 nan 0.000 0.441 99 V N 4.833 124.698 119.914 -0.081 0.000 2.364 99 V HA 0.489 4.609 4.120 0.000 0.000 0.272 99 V C -1.086 175.082 176.094 0.122 0.000 1.036 99 V CA -0.429 61.833 62.300 -0.064 0.000 0.880 99 V CB 0.225 31.891 31.823 -0.262 0.000 0.991 99 V HN 0.837 nan 8.190 nan 0.000 0.460 100 Y N 3.665 123.950 120.300 -0.024 0.000 2.299 100 Y HA 0.564 5.114 4.550 0.000 0.000 0.318 100 Y C 0.431 176.335 175.900 0.006 0.000 1.205 100 Y CA -0.722 57.376 58.100 -0.003 0.000 1.106 100 Y CB 1.298 39.760 38.460 0.004 0.000 1.246 100 Y HN 0.728 nan 8.280 nan 0.000 0.415 101 G N 3.864 112.474 108.800 -0.315 0.000 2.474 101 G HA2 0.020 3.980 3.960 0.000 0.000 0.233 101 G HA3 0.020 3.980 3.960 0.000 0.000 0.233 101 G C 0.576 175.344 174.900 -0.219 0.000 1.278 101 G CA 0.159 45.120 45.100 -0.232 0.000 0.861 101 G HN 0.906 nan 8.290 nan 0.000 0.567 102 Q N 0.607 120.355 119.800 -0.086 0.000 2.167 102 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 102 Q C 2.394 178.355 176.000 -0.064 0.000 0.970 102 Q CA 1.862 57.641 55.803 -0.040 0.000 0.855 102 Q CB -0.163 28.577 28.738 0.002 0.000 0.911 102 Q HN 0.655 nan 8.270 nan 0.000 0.438 103 T N 0.702 115.201 114.554 -0.092 0.000 2.720 103 T HA -0.159 4.191 4.350 0.000 0.000 0.268 103 T C 1.350 175.984 174.700 -0.110 0.000 1.037 103 T CA 1.581 63.631 62.100 -0.085 0.000 1.144 103 T CB -0.162 68.651 68.868 -0.091 0.000 0.864 103 T HN 0.332 nan 8.240 nan 0.000 0.444 104 E N 0.621 120.686 120.200 -0.225 0.000 2.051 104 E HA -0.047 4.304 4.350 0.000 0.000 0.192 104 E C 2.386 178.930 176.600 -0.094 0.000 0.991 104 E CA 0.553 56.783 56.400 -0.284 0.000 0.799 104 E CB -0.748 28.448 29.700 -0.840 0.000 0.748 104 E HN 0.215 nan 8.360 nan 0.000 0.449 105 V N 0.760 120.638 119.914 -0.060 0.000 2.287 105 V HA -0.305 3.815 4.120 0.000 0.000 0.248 105 V C 2.134 178.273 176.094 0.075 0.000 1.053 105 V CA 2.293 64.671 62.300 0.128 0.000 1.027 105 V CB -0.844 31.055 31.823 0.126 0.000 0.646 105 V HN 0.357 nan 8.190 nan 0.000 0.447 106 T N -0.531 114.042 114.554 0.032 0.000 2.746 106 T HA -0.215 4.135 4.350 0.000 0.000 0.267 106 T C 2.031 176.753 174.700 0.038 0.000 1.039 106 T CA 1.638 63.760 62.100 0.037 0.000 1.142 106 T CB -0.265 68.620 68.868 0.029 0.000 0.866 106 T HN 0.407 nan 8.240 nan 0.000 0.444 107 R N 0.974 121.487 120.500 0.022 0.000 2.081 107 R HA -0.136 4.204 4.340 0.000 0.000 0.235 107 R C 1.734 178.058 176.300 0.040 0.000 1.131 107 R CA 1.759 57.871 56.100 0.021 0.000 0.960 107 R CB -0.268 30.035 30.300 0.004 0.000 0.856 107 R HN 0.269 nan 8.270 nan 0.000 0.436 108 D N 0.716 121.154 120.400 0.063 0.000 2.117 108 D HA -0.154 4.487 4.640 0.000 0.000 0.197 108 D C 2.029 178.359 176.300 0.051 0.000 0.987 108 D CA 1.072 55.115 54.000 0.072 0.000 0.829 108 D CB -0.199 40.671 40.800 0.117 0.000 0.961 108 D HN 0.260 nan 8.370 nan 0.000 0.460 109 L N -0.117 121.136 121.223 0.050 0.000 2.056 109 L HA -0.113 4.227 4.340 0.000 0.000 0.207 109 L C 2.579 179.467 176.870 0.030 0.000 1.078 109 L CA 0.819 55.680 54.840 0.035 0.000 0.749 109 L CB -0.272 41.809 42.059 0.036 0.000 0.901 109 L HN 0.006 nan 8.230 nan 0.000 0.433 110 M N -0.770 118.857 119.600 0.044 0.000 2.108 110 M HA -0.234 4.246 4.480 0.000 0.000 0.261 110 M C 2.162 178.483 176.300 0.035 0.000 1.066 110 M CA 1.772 57.106 55.300 0.055 0.000 1.107 110 M CB -0.324 32.315 32.600 0.065 0.000 1.356 110 M HN 0.203 nan 8.290 nan 0.000 0.406 111 E N 0.101 120.316 120.200 0.026 0.000 2.072 111 E HA -0.151 4.199 4.350 0.000 0.000 0.191 111 E C 2.112 178.717 176.600 0.008 0.000 0.985 111 E CA 1.182 57.593 56.400 0.017 0.000 0.801 111 E CB -0.166 29.546 29.700 0.019 0.000 0.750 111 E HN 0.519 nan 8.360 nan 0.000 0.452 112 A N 1.625 124.449 122.820 0.007 0.000 1.877 112 A HA -0.220 4.101 4.320 0.000 0.000 0.216 112 A C 2.118 179.683 177.584 -0.032 0.000 1.186 112 A CA 1.612 53.646 52.037 -0.006 0.000 0.620 112 A CB -0.455 18.544 19.000 -0.001 0.000 0.822 112 A HN 0.076 nan 8.150 nan 0.000 0.443 113 R N -0.242 120.237 120.500 -0.035 0.000 2.073 113 R HA -0.201 4.139 4.340 0.000 0.000 0.234 113 R C 2.208 178.468 176.300 -0.067 0.000 1.134 113 R CA 1.901 57.955 56.100 -0.076 0.000 0.952 113 R CB -0.289 29.982 30.300 -0.048 0.000 0.850 113 R HN 0.599 nan 8.270 nan 0.000 0.433 114 E N 0.502 120.691 120.200 -0.017 0.000 2.070 114 E HA -0.225 4.125 4.350 0.000 0.000 0.197 114 E C 1.658 178.247 176.600 -0.017 0.000 1.004 114 E CA 2.131 58.530 56.400 -0.002 0.000 0.805 114 E CB -0.353 29.355 29.700 0.015 0.000 0.744 114 E HN 0.434 nan 8.360 nan 0.000 0.451 115 A N 0.308 123.117 122.820 -0.018 0.000 1.930 115 A HA -0.149 4.171 4.320 0.000 0.000 0.217 115 A C 2.404 179.973 177.584 -0.024 0.000 1.175 115 A CA 2.041 54.070 52.037 -0.013 0.000 0.627 115 A CB -0.936 18.061 19.000 -0.004 0.000 0.815 115 A HN 0.469 nan 8.150 nan 0.000 0.443 116 S N -1.712 113.949 115.700 -0.065 0.000 2.481 116 S HA 0.283 4.753 4.470 0.000 0.000 0.231 116 S C 1.585 176.129 174.600 -0.093 0.000 0.996 116 S CA 1.277 59.421 58.200 -0.094 0.000 0.942 116 S CB -0.509 62.523 63.200 -0.280 0.000 0.768 116 S HN 1.956 nan 8.310 nan 0.000 0.520 117 G N 0.809 109.557 108.800 -0.087 0.000 2.159 117 G HA2 -0.113 3.848 3.960 0.000 0.000 0.256 117 G HA3 -0.113 3.848 3.960 0.000 0.000 0.256 117 G C 0.284 175.142 174.900 -0.069 0.000 0.977 117 G CA 0.080 45.154 45.100 -0.044 0.000 0.652 117 G HN 1.312 nan 8.290 nan 0.000 0.531 118 A N 0.167 122.871 122.820 -0.193 0.000 2.425 118 A HA 0.606 4.926 4.320 0.000 0.000 0.242 118 A C 0.930 178.470 177.584 -0.072 0.000 1.077 118 A CA 1.168 53.105 52.037 -0.166 0.000 0.781 118 A CB 0.208 19.005 19.000 -0.338 0.000 1.020 118 A HN 0.906 nan 8.150 nan 0.000 0.494 119 T N 2.391 116.925 114.554 -0.034 0.000 2.834 119 T HA 0.452 4.802 4.350 0.000 0.000 0.298 119 T C -0.022 174.640 174.700 -0.064 0.000 0.966 119 T CA 0.512 62.596 62.100 -0.027 0.000 1.141 119 T CB 0.138 69.002 68.868 -0.008 0.000 0.905 119 T HN 0.635 nan 8.240 nan 0.000 0.535 120 T N 2.746 117.260 114.554 -0.067 0.000 2.928 120 T HA 0.416 4.766 4.350 0.000 0.000 0.296 120 T C -0.525 174.080 174.700 -0.158 0.000 1.000 120 T CA -0.610 61.393 62.100 -0.161 0.000 0.989 120 T CB 1.348 70.121 68.868 -0.160 0.000 1.005 120 T HN 0.329 nan 8.240 nan 0.000 0.442 121 V N 4.392 124.153 119.914 -0.256 0.000 2.293 121 V HA 0.387 4.508 4.120 0.000 0.000 0.275 121 V C -0.799 175.151 176.094 -0.241 0.000 1.021 121 V CA -0.856 61.349 62.300 -0.159 0.000 0.815 121 V CB -0.183 31.545 31.823 -0.158 0.000 1.025 121 V HN 0.792 nan 8.190 nan 0.000 0.448 122 Y N 2.259 122.552 120.300 -0.012 0.000 2.295 122 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 122 Y C 1.351 177.256 175.900 0.008 0.000 1.311 122 Y CA -0.208 57.887 58.100 -0.009 0.000 1.430 122 Y CB 0.525 38.986 38.460 0.001 0.000 1.339 122 Y HN 0.635 nan 8.280 nan 0.000 0.552 123 Q N -0.935 118.970 119.800 0.175 0.000 2.461 123 Q HA -0.237 4.104 4.340 0.000 0.000 0.273 123 Q C -0.554 175.503 176.000 0.096 0.000 1.163 123 Q CA 0.361 56.226 55.803 0.103 0.000 0.929 123 Q CB -1.527 27.270 28.738 0.099 0.000 1.334 123 Q HN 0.618 nan 8.270 nan 0.000 0.499 124 A N 0.301 123.158 122.820 0.061 0.000 2.376 124 A HA 0.627 4.947 4.320 0.000 0.000 0.298 124 A C 0.510 178.153 177.584 0.098 0.000 1.271 124 A CA 0.494 52.591 52.037 0.100 0.000 0.926 124 A CB 0.312 19.234 19.000 -0.130 0.000 1.141 124 A HN 0.479 nan 8.150 nan 0.000 0.539 125 A N 2.303 125.210 122.820 0.146 0.000 2.269 125 A HA 0.674 4.994 4.320 0.000 0.000 0.319 125 A C 0.579 178.232 177.584 0.116 0.000 1.110 125 A CA -0.348 51.745 52.037 0.094 0.000 0.847 125 A CB 0.045 19.085 19.000 0.066 0.000 1.161 125 A HN 1.027 nan 8.150 nan 0.000 0.497 126 E N -0.782 119.459 120.200 0.070 0.000 2.297 126 E HA -0.134 4.216 4.350 0.000 0.000 0.228 126 E C -0.361 176.297 176.600 0.098 0.000 1.213 126 E CA 0.743 57.184 56.400 0.068 0.000 0.712 126 E CB -1.767 27.972 29.700 0.065 0.000 1.202 126 E HN 0.495 nan 8.360 nan 0.000 0.376 127 V N 1.343 121.306 119.914 0.082 0.000 2.529 127 V HA 0.088 4.208 4.120 0.000 0.000 0.292 127 V C 0.855 176.964 176.094 0.025 0.000 1.028 127 V CA 0.551 62.900 62.300 0.081 0.000 1.074 127 V CB 0.759 32.591 31.823 0.014 0.000 0.958 127 V HN 0.166 nan 8.190 nan 0.000 0.481 128 R N 5.027 125.540 120.500 0.022 0.000 2.621 128 R HA 0.602 4.942 4.340 0.000 0.000 0.292 128 R C -1.093 175.004 176.300 -0.339 0.000 0.969 128 R CA -0.720 55.293 56.100 -0.145 0.000 0.887 128 R CB 2.059 32.303 30.300 -0.093 0.000 1.180 128 R HN 0.565 nan 8.270 nan 0.000 0.450 129 L N 3.749 124.696 121.223 -0.461 0.000 2.309 129 L HA 0.545 4.885 4.340 0.000 0.000 0.282 129 L C 0.121 176.546 176.870 -0.742 0.000 1.036 129 L CA -0.671 53.910 54.840 -0.431 0.000 0.806 129 L CB 1.154 43.089 42.059 -0.206 0.000 1.220 129 L HN 0.396 nan 8.230 nan 0.000 0.429 130 H N 1.635 120.479 119.070 -0.377 0.000 2.821 130 H HA 0.184 4.740 4.556 0.000 0.000 0.373 130 H C -0.903 174.210 175.328 -0.358 0.000 1.165 130 H CA -0.782 54.965 56.048 -0.501 0.000 1.154 130 H CB 2.126 31.199 29.762 -1.148 0.000 1.765 130 H HN 0.589 nan 8.280 nan 0.000 0.549 131 D N 1.681 122.059 120.400 -0.037 0.000 2.697 131 D HA -0.174 4.466 4.640 0.000 0.000 0.235 131 D C 1.308 177.608 176.300 0.000 0.000 1.167 131 D CA 0.426 54.445 54.000 0.031 0.000 0.656 131 D CB -1.204 39.677 40.800 0.135 0.000 1.025 131 D HN 0.507 nan 8.370 nan 0.000 0.419 132 L N -0.480 120.731 121.223 -0.021 0.000 2.131 132 L HA -0.193 4.147 4.340 0.000 0.000 0.210 132 L C 2.184 178.986 176.870 -0.113 0.000 1.092 132 L CA 1.255 56.066 54.840 -0.048 0.000 0.759 132 L CB -0.256 41.809 42.059 0.010 0.000 0.903 132 L HN 0.220 nan 8.230 nan 0.000 0.435 133 Q N -0.206 119.531 119.800 -0.104 0.000 2.246 133 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 133 Q C 0.866 176.829 176.000 -0.061 0.000 0.883 133 Q CA -0.131 55.592 55.803 -0.132 0.000 0.952 133 Q CB 0.691 29.343 28.738 -0.143 0.000 1.078 133 Q HN 0.433 nan 8.270 nan 0.000 0.493 134 G N 0.206 108.989 108.800 -0.028 0.000 2.537 134 G HA2 0.085 4.045 3.960 0.000 0.000 0.297 134 G HA3 0.085 4.045 3.960 0.000 0.000 0.297 134 G C 0.482 175.370 174.900 -0.020 0.000 1.310 134 G CA -0.335 44.761 45.100 -0.006 0.000 1.027 134 G HN -0.008 nan 8.290 nan 0.000 0.505 135 E N -0.497 119.695 120.200 -0.014 0.000 2.318 135 E HA 0.013 4.363 4.350 0.000 0.000 0.193 135 E C 0.765 177.342 176.600 -0.038 0.000 0.998 135 E CA 0.489 56.868 56.400 -0.035 0.000 0.859 135 E CB 0.400 30.085 29.700 -0.024 0.000 0.812 135 E HN 0.310 nan 8.360 nan 0.000 0.492 136 R N 1.397 121.900 120.500 0.006 0.000 2.651 136 R HA 0.223 4.563 4.340 0.000 0.000 0.282 136 R C -2.395 173.980 176.300 0.124 0.000 1.565 136 R CA -1.330 54.793 56.100 0.039 0.000 1.661 136 R CB 1.282 31.604 30.300 0.037 0.000 1.189 136 R HN 0.012 nan 8.270 nan 0.000 0.621 137 P HA 0.061 nan 4.420 nan 0.000 0.274 137 P C -1.220 176.232 177.300 0.254 0.000 1.246 137 P CA -0.084 63.095 63.100 0.132 0.000 0.795 137 P CB 0.678 32.402 31.700 0.040 0.000 1.006 138 Y N -2.064 118.298 120.300 0.103 0.000 2.597 138 Y HA 0.668 5.218 4.550 0.000 0.000 0.340 138 Y C -1.580 174.447 175.900 0.212 0.000 1.097 138 Y CA -1.498 56.678 58.100 0.128 0.000 1.037 138 Y CB 0.612 39.129 38.460 0.095 0.000 1.305 138 Y HN 0.087 nan 8.280 nan 0.000 0.463 139 V N 1.962 122.061 119.914 0.308 0.000 2.604 139 V HA 0.742 4.862 4.120 0.000 0.000 0.305 139 V C -0.342 176.013 176.094 0.435 0.000 1.043 139 V CA -0.310 62.145 62.300 0.258 0.000 0.888 139 V CB 1.812 33.732 31.823 0.162 0.000 0.995 139 V HN 1.028 nan 8.190 nan 0.000 0.429 140 T N 1.574 116.386 114.554 0.430 0.000 2.885 140 T HA 0.912 5.262 4.350 0.000 0.000 0.285 140 T C -0.850 174.104 174.700 0.423 0.000 1.019 140 T CA -0.546 61.792 62.100 0.396 0.000 1.010 140 T CB 1.840 70.904 68.868 0.326 0.000 1.022 140 T HN 0.809 nan 8.240 nan 0.000 0.466 141 F N -1.348 118.653 119.950 0.084 0.000 2.741 141 F HA 0.795 5.322 4.527 0.000 0.000 0.313 141 F C -1.280 174.544 175.800 0.041 0.000 1.153 141 F CA -1.385 56.645 58.000 0.050 0.000 0.931 141 F CB 1.153 40.172 39.000 0.032 0.000 1.335 141 F HN 0.595 nan 8.300 nan 0.000 0.460 142 E N 1.141 121.399 120.200 0.098 0.000 2.176 142 E HA 0.452 4.802 4.350 0.000 0.000 0.267 142 E C -1.290 175.355 176.600 0.074 0.000 0.893 142 E CA -1.012 55.377 56.400 -0.019 0.000 0.761 142 E CB 2.568 32.279 29.700 0.018 0.000 1.133 142 E HN 0.579 nan 8.360 nan 0.000 0.409 143 R N 2.917 123.415 120.500 -0.002 0.000 2.360 143 R HA 0.112 4.453 4.340 0.000 0.000 0.318 143 R C -0.393 175.925 176.300 0.029 0.000 0.950 143 R CA 0.326 56.473 56.100 0.078 0.000 0.837 143 R CB 0.369 30.733 30.300 0.107 0.000 1.165 143 R HN 0.817 nan 8.270 nan 0.000 0.458 144 D N 2.283 122.709 120.400 0.042 0.000 3.587 144 D HA -0.249 4.392 4.640 0.000 0.000 0.199 144 D C 0.551 176.859 176.300 0.012 0.000 1.393 144 D CA 2.009 56.024 54.000 0.026 0.000 2.278 144 D CB -1.401 39.411 40.800 0.020 0.000 1.271 144 D HN 0.757 nan 8.370 nan 0.000 0.427 145 G N 0.171 108.970 108.800 -0.001 0.000 4.616 145 G HA2 0.184 4.145 3.960 0.000 0.000 0.214 145 G HA3 0.184 4.145 3.960 0.000 0.000 0.214 145 G C -0.549 174.336 174.900 -0.024 0.000 0.653 145 G CA 0.243 45.339 45.100 -0.007 0.000 0.816 145 G HN 0.854 nan 8.290 nan 0.000 0.601 146 E N 0.876 121.050 120.200 -0.043 0.000 2.166 146 E HA 0.600 4.950 4.350 0.000 0.000 0.275 146 E C -0.208 176.316 176.600 -0.126 0.000 0.941 146 E CA -1.072 55.286 56.400 -0.070 0.000 0.784 146 E CB 1.845 31.504 29.700 -0.068 0.000 1.115 146 E HN 0.090 nan 8.360 nan 0.000 0.399 147 R N 5.273 125.699 120.500 -0.122 0.000 2.248 147 R HA 0.216 4.556 4.340 0.000 0.000 0.328 147 R C -0.949 175.203 176.300 -0.247 0.000 1.067 147 R CA -0.195 55.804 56.100 -0.169 0.000 0.924 147 R CB 0.129 30.379 30.300 -0.084 0.000 1.013 147 R HN 0.674 nan 8.270 nan 0.000 0.454 148 L N 3.983 124.913 121.223 -0.488 0.000 2.334 148 L HA 0.603 4.943 4.340 0.000 0.000 0.270 148 L C 0.326 176.985 176.870 -0.352 0.000 1.018 148 L CA -1.079 53.462 54.840 -0.499 0.000 0.811 148 L CB 1.595 43.199 42.059 -0.758 0.000 1.271 148 L HN 0.538 nan 8.230 nan 0.000 0.443 149 R N 1.627 122.065 120.500 -0.103 0.000 2.599 149 R HA 0.648 4.988 4.340 0.000 0.000 0.295 149 R C -1.788 174.628 176.300 0.193 0.000 0.963 149 R CA -0.729 55.427 56.100 0.093 0.000 0.883 149 R CB 1.883 32.197 30.300 0.024 0.000 1.171 149 R HN 0.480 nan 8.270 nan 0.000 0.450 150 L N 4.151 125.566 121.223 0.320 0.000 2.342 150 L HA 0.446 4.786 4.340 0.000 0.000 0.276 150 L C -1.336 175.673 176.870 0.232 0.000 0.997 150 L CA -0.313 54.688 54.840 0.270 0.000 0.838 150 L CB 1.631 43.870 42.059 0.300 0.000 1.224 150 L HN 0.654 nan 8.230 nan 0.000 0.416 151 D N 4.322 124.815 120.400 0.155 0.000 2.264 151 D HA 0.620 5.261 4.640 0.000 0.000 0.249 151 D C -0.305 176.064 176.300 0.116 0.000 1.070 151 D CA 0.125 54.210 54.000 0.141 0.000 0.912 151 D CB 1.691 42.530 40.800 0.065 0.000 1.193 151 D HN 0.820 nan 8.370 nan 0.000 0.427 152 C N -0.712 118.653 119.300 0.108 0.000 3.284 152 C HA 0.388 4.848 4.460 0.000 0.000 0.348 152 C C 0.414 175.422 174.990 0.030 0.000 1.448 152 C CA -0.663 58.404 59.018 0.082 0.000 1.223 152 C CB 1.263 29.066 27.740 0.105 0.000 1.588 152 C HN 0.503 nan 8.230 nan 0.000 0.451 153 D N -0.634 119.762 120.400 -0.005 0.000 2.338 153 D HA 0.220 4.860 4.640 0.000 0.000 0.224 153 D C -0.377 175.648 176.300 -0.458 0.000 0.967 153 D CA 1.630 55.475 54.000 -0.259 0.000 0.896 153 D CB 0.146 40.774 40.800 -0.286 0.000 1.028 153 D HN 0.672 nan 8.370 nan 0.000 0.493 154 Y N -0.565 119.833 120.300 0.163 0.000 2.581 154 Y HA 0.520 5.070 4.550 0.000 0.000 0.345 154 Y C -0.339 175.653 175.900 0.154 0.000 1.036 154 Y CA -0.963 57.248 58.100 0.185 0.000 1.042 154 Y CB 1.989 40.587 38.460 0.229 0.000 1.289 154 Y HN -0.340 nan 8.280 nan 0.000 0.471 155 I N 1.872 122.642 120.570 0.334 0.000 2.465 155 I HA 0.699 4.870 4.170 0.000 0.000 0.291 155 I C -0.686 175.560 176.117 0.216 0.000 1.014 155 I CA -1.040 60.378 61.300 0.196 0.000 1.093 155 I CB 1.915 39.976 38.000 0.101 0.000 1.267 155 I HN 0.721 nan 8.210 nan 0.000 0.431 156 A N 4.406 127.310 122.820 0.139 0.000 2.258 156 A HA 0.679 4.999 4.320 0.000 0.000 0.316 156 A C 0.306 177.926 177.584 0.060 0.000 1.279 156 A CA -0.531 51.570 52.037 0.107 0.000 0.876 156 A CB 0.603 19.635 19.000 0.054 0.000 1.170 156 A HN 0.877 nan 8.150 nan 0.000 0.520 157 G N 1.003 109.839 108.800 0.060 0.000 2.530 157 G HA2 0.402 4.362 3.960 0.000 0.000 0.313 157 G HA3 0.402 4.362 3.960 0.000 0.000 0.313 157 G C 0.063 174.973 174.900 0.016 0.000 0.971 157 G CA -0.144 44.972 45.100 0.026 0.000 1.237 157 G HN 0.751 nan 8.290 nan 0.000 0.446 158 C N 2.761 122.061 119.300 0.001 0.000 2.557 158 C HA 0.200 4.660 4.460 0.000 0.000 0.281 158 C C 0.854 175.833 174.990 -0.018 0.000 1.490 158 C CA -0.996 58.018 59.018 -0.006 0.000 1.771 158 C CB -0.632 27.108 27.740 -0.001 0.000 2.887 158 C HN 0.807 nan 8.230 nan 0.000 0.527 159 D N -0.090 120.295 120.400 -0.025 0.000 2.395 159 D HA 0.344 4.984 4.640 0.000 0.000 0.226 159 D C 1.102 177.385 176.300 -0.028 0.000 1.146 159 D CA 0.474 54.459 54.000 -0.025 0.000 0.830 159 D CB -0.188 40.596 40.800 -0.028 0.000 0.958 159 D HN 0.496 nan 8.370 nan 0.000 0.501 160 G N 0.337 109.111 108.800 -0.044 0.000 2.752 160 G HA2 -0.163 3.797 3.960 0.000 0.000 0.234 160 G HA3 -0.163 3.797 3.960 0.000 0.000 0.234 160 G C 1.081 175.905 174.900 -0.127 0.000 1.367 160 G CA 0.579 45.639 45.100 -0.066 0.000 0.879 160 G HN 0.723 nan 8.290 nan 0.000 0.563 161 A N -1.648 121.056 122.820 -0.193 0.000 1.986 161 A HA -0.021 4.299 4.320 0.000 0.000 0.220 161 A C 1.721 178.958 177.584 -0.578 0.000 1.171 161 A CA 2.593 54.381 52.037 -0.416 0.000 0.640 161 A CB -0.410 18.294 19.000 -0.493 0.000 0.811 161 A HN 1.106 nan 8.150 nan 0.000 0.451 162 H N -1.250 117.760 119.070 -0.099 0.000 2.486 162 H HA 0.409 4.965 4.556 0.000 0.000 0.284 162 H C 1.197 176.483 175.328 -0.069 0.000 1.103 162 H CA -0.107 55.888 56.048 -0.088 0.000 1.089 162 H CB 0.145 29.866 29.762 -0.068 0.000 1.603 162 H HN 0.472 nan 8.280 nan 0.000 0.557 163 G N 0.117 108.908 108.800 -0.015 0.000 2.684 163 G HA2 0.076 4.037 3.960 0.000 0.000 0.255 163 G HA3 0.076 4.037 3.960 0.000 0.000 0.255 163 G C 0.882 175.770 174.900 -0.020 0.000 1.219 163 G CA -0.316 44.775 45.100 -0.015 0.000 0.901 163 G HN 0.347 nan 8.290 nan 0.000 0.548 164 I N 0.235 120.790 120.570 -0.024 0.000 2.716 164 I HA -0.048 4.122 4.170 0.000 0.000 0.259 164 I C 2.863 178.956 176.117 -0.040 0.000 1.172 164 I CA 1.681 62.962 61.300 -0.032 0.000 1.478 164 I CB -0.135 37.843 38.000 -0.037 0.000 1.104 164 I HN 0.538 nan 8.210 nan 0.000 0.439 165 S N 0.759 116.438 115.700 -0.036 0.000 2.359 165 S HA -0.311 4.159 4.470 0.000 0.000 0.224 165 S C 2.340 176.924 174.600 -0.026 0.000 1.035 165 S CA 1.557 59.738 58.200 -0.031 0.000 1.018 165 S CB -0.843 62.347 63.200 -0.017 0.000 0.876 165 S HN 0.561 nan 8.310 nan 0.000 0.448 166 R N 1.193 121.682 120.500 -0.019 0.000 2.120 166 R HA -0.028 4.313 4.340 0.000 0.000 0.234 166 R C 2.453 178.741 176.300 -0.021 0.000 1.123 166 R CA 1.482 57.579 56.100 -0.005 0.000 0.975 166 R CB -0.257 30.053 30.300 0.017 0.000 0.866 166 R HN 0.634 nan 8.270 nan 0.000 0.446 167 Q N -0.802 118.980 119.800 -0.030 0.000 2.378 167 Q HA 0.015 4.355 4.340 0.000 0.000 0.205 167 Q C 1.316 177.283 176.000 -0.055 0.000 0.954 167 Q CA 1.080 56.861 55.803 -0.037 0.000 0.901 167 Q CB 0.488 29.206 28.738 -0.033 0.000 0.981 167 Q HN 0.204 nan 8.270 nan 0.000 0.483 168 S N 0.309 115.972 115.700 -0.063 0.000 2.593 168 S HA 0.152 4.622 4.470 0.000 0.000 0.217 168 S C 0.545 175.084 174.600 -0.101 0.000 0.966 168 S CA 0.128 58.281 58.200 -0.079 0.000 0.914 168 S CB 0.190 63.340 63.200 -0.084 0.000 0.776 168 S HN 0.222 nan 8.310 nan 0.000 0.523 169 I N 2.652 123.143 120.570 -0.130 0.000 2.353 169 I HA 0.283 4.453 4.170 0.000 0.000 0.293 169 I C -2.563 173.400 176.117 -0.257 0.000 0.992 169 I CA -2.723 58.413 61.300 -0.273 0.000 1.268 169 I CB 1.057 38.919 38.000 -0.230 0.000 1.387 169 I HN -0.206 nan 8.210 nan 0.000 0.478 170 P HA -0.055 nan 4.420 nan 0.000 0.256 170 P C 0.533 177.745 177.300 -0.146 0.000 1.173 170 P CA 0.216 63.198 63.100 -0.196 0.000 0.768 170 P CB 0.797 32.383 31.700 -0.190 0.000 0.758 171 A N 4.789 127.553 122.820 -0.093 0.000 1.927 171 A HA -0.284 4.036 4.320 0.000 0.000 0.220 171 A C 1.757 179.303 177.584 -0.064 0.000 1.185 171 A CA 1.753 53.750 52.037 -0.067 0.000 0.639 171 A CB -0.944 18.028 19.000 -0.048 0.000 0.820 171 A HN 0.619 nan 8.150 nan 0.000 0.451 172 E N -1.450 118.714 120.200 -0.059 0.000 2.472 172 E HA -0.132 4.218 4.350 0.000 0.000 0.200 172 E C 1.965 178.538 176.600 -0.045 0.000 1.046 172 E CA 0.620 56.992 56.400 -0.048 0.000 0.871 172 E CB -0.041 29.637 29.700 -0.036 0.000 0.806 172 E HN 0.482 nan 8.360 nan 0.000 0.533 173 R N -0.047 120.416 120.500 -0.062 0.000 2.223 173 R HA 0.160 4.500 4.340 0.000 0.000 0.198 173 R C 0.268 176.551 176.300 -0.029 0.000 0.984 173 R CA 0.261 56.335 56.100 -0.043 0.000 1.018 173 R CB 0.442 30.693 30.300 -0.081 0.000 0.945 173 R HN -0.006 nan 8.270 nan 0.000 0.479 174 L N 2.155 123.351 121.223 -0.046 0.000 2.309 174 L HA 0.356 4.696 4.340 0.000 0.000 0.282 174 L C -0.460 176.375 176.870 -0.059 0.000 1.036 174 L CA -0.727 54.094 54.840 -0.032 0.000 0.806 174 L CB 1.651 43.691 42.059 -0.032 0.000 1.220 174 L HN 0.035 nan 8.230 nan 0.000 0.429 175 K N 2.457 122.824 120.400 -0.056 0.000 2.307 175 K HA 0.642 4.962 4.320 0.000 0.000 0.263 175 K C -1.194 175.221 176.600 -0.309 0.000 0.973 175 K CA -0.744 55.430 56.287 -0.189 0.000 0.846 175 K CB 2.052 34.451 32.500 -0.167 0.000 1.100 175 K HN 0.228 nan 8.250 nan 0.000 0.438 176 V N 3.893 123.536 119.914 -0.451 0.000 2.472 176 V HA 0.442 4.562 4.120 0.000 0.000 0.290 176 V C -0.938 174.726 176.094 -0.717 0.000 1.037 176 V CA -0.655 61.357 62.300 -0.480 0.000 0.908 176 V CB 0.427 32.079 31.823 -0.285 0.000 0.985 176 V HN 0.613 nan 8.190 nan 0.000 0.454 177 F N 2.741 122.545 119.950 -0.244 0.000 2.477 177 F HA 0.669 5.196 4.527 0.000 0.000 0.335 177 F C 0.077 175.782 175.800 -0.158 0.000 1.130 177 F CA -0.492 57.456 58.000 -0.087 0.000 0.948 177 F CB 1.616 40.706 39.000 0.150 0.000 1.154 177 F HN 0.502 nan 8.300 nan 0.000 0.439 178 E N 2.345 122.585 120.200 0.065 0.000 2.383 178 E HA 0.724 5.074 4.350 0.000 0.000 0.275 178 E C -1.578 175.052 176.600 0.050 0.000 0.918 178 E CA -1.110 55.349 56.400 0.099 0.000 0.764 178 E CB 2.364 32.170 29.700 0.177 0.000 1.252 178 E HN 0.577 nan 8.360 nan 0.000 0.449 179 R N 2.620 123.129 120.500 0.014 0.000 2.510 179 R HA 0.386 4.727 4.340 0.000 0.000 0.287 179 R C -2.304 173.843 176.300 -0.254 0.000 1.084 179 R CA -0.468 55.542 56.100 -0.150 0.000 0.934 179 R CB 1.575 31.753 30.300 -0.203 0.000 1.201 179 R HN 0.240 nan 8.270 nan 0.000 0.431 180 V N 5.955 125.710 119.914 -0.265 0.000 2.394 180 V HA 0.450 4.570 4.120 0.000 0.000 0.282 180 V C -0.582 175.281 176.094 -0.385 0.000 1.031 180 V CA -0.563 61.602 62.300 -0.225 0.000 0.881 180 V CB 1.044 32.803 31.823 -0.107 0.000 0.982 180 V HN 0.647 nan 8.190 nan 0.000 0.451 181 Y N 5.929 126.074 120.300 -0.258 0.000 2.335 181 Y HA 0.362 4.912 4.550 0.000 0.000 0.323 181 Y C -1.264 174.278 175.900 -0.596 0.000 1.224 181 Y CA -2.156 55.625 58.100 -0.531 0.000 1.241 181 Y CB 0.917 38.840 38.460 -0.895 0.000 1.235 181 Y HN 0.440 nan 8.280 nan 0.000 0.492 182 P HA 0.055 nan 4.420 nan 0.000 0.253 182 P C -1.237 175.988 177.300 -0.124 0.000 1.508 182 P CA 0.519 63.480 63.100 -0.231 0.000 0.883 182 P CB -0.558 31.122 31.700 -0.033 0.000 1.519 183 F N -3.084 116.872 119.950 0.010 0.000 2.713 183 F HA 0.795 5.323 4.527 0.000 0.000 0.311 183 F C -0.324 175.481 175.800 0.008 0.000 1.141 183 F CA -1.535 56.468 58.000 0.005 0.000 0.939 183 F CB 0.445 39.428 39.000 -0.028 0.000 1.325 183 F HN -0.107 nan 8.300 nan 0.000 0.453 184 G N -0.904 108.104 108.800 0.347 0.000 2.818 184 G HA2 0.560 4.520 3.960 0.000 0.000 0.286 184 G HA3 0.560 4.520 3.960 0.000 0.000 0.286 184 G C -2.573 172.589 174.900 0.437 0.000 1.364 184 G CA -0.834 44.418 45.100 0.254 0.000 0.938 184 G HN 0.568 nan 8.290 nan 0.000 0.490 185 W N 0.053 121.411 121.300 0.096 0.000 2.475 185 W HA 0.554 5.214 4.660 0.000 0.000 0.317 185 W C -0.643 175.948 176.519 0.120 0.000 1.046 185 W CA -1.220 56.202 57.345 0.127 0.000 1.215 185 W CB 1.598 31.115 29.460 0.095 0.000 1.335 185 W HN 0.300 nan 8.180 nan 0.000 0.471 186 L N 4.334 125.710 121.223 0.255 0.000 2.260 186 L HA 0.767 5.107 4.340 0.000 0.000 0.289 186 L C 0.277 177.268 176.870 0.201 0.000 1.057 186 L CA -0.082 54.811 54.840 0.088 0.000 0.811 186 L CB 0.267 42.200 42.059 -0.211 0.000 1.184 186 L HN 0.417 nan 8.230 nan 0.000 0.429 187 G N 5.213 114.092 108.800 0.132 0.000 2.389 187 G HA2 0.590 4.550 3.960 0.000 0.000 0.328 187 G HA3 0.590 4.550 3.960 0.000 0.000 0.328 187 G C -1.696 172.949 174.900 -0.424 0.000 1.133 187 G CA -0.608 44.410 45.100 -0.137 0.000 0.891 187 G HN 0.743 nan 8.290 nan 0.000 0.485 188 L N 1.667 122.503 121.223 -0.645 0.000 2.438 188 L HA 0.616 4.956 4.340 0.000 0.000 0.270 188 L C -1.412 175.201 176.870 -0.429 0.000 0.972 188 L CA -0.972 53.442 54.840 -0.709 0.000 0.831 188 L CB 1.980 43.156 42.059 -1.473 0.000 1.273 188 L HN 0.460 nan 8.230 nan 0.000 0.405 189 L N 5.223 126.279 121.223 -0.278 0.000 2.282 189 L HA 0.888 5.229 4.340 0.000 0.000 0.288 189 L C -0.483 176.354 176.870 -0.053 0.000 1.033 189 L CA 0.148 54.895 54.840 -0.156 0.000 0.807 189 L CB 1.397 43.379 42.059 -0.128 0.000 1.209 189 L HN 0.700 nan 8.230 nan 0.000 0.423 190 A N 3.143 125.992 122.820 0.050 0.000 2.435 190 A HA 0.496 4.817 4.320 0.000 0.000 0.304 190 A C -0.739 176.907 177.584 0.103 0.000 1.064 190 A CA -0.606 51.520 52.037 0.149 0.000 0.727 190 A CB 1.051 20.291 19.000 0.400 0.000 1.284 190 A HN 0.604 nan 8.150 nan 0.000 0.415 191 D N 2.144 122.590 120.400 0.078 0.000 2.994 191 D HA 0.288 4.928 4.640 0.000 0.000 0.240 191 D C 0.176 176.507 176.300 0.051 0.000 1.195 191 D CA 0.638 54.666 54.000 0.046 0.000 0.957 191 D CB -0.157 40.660 40.800 0.028 0.000 1.105 191 D HN 0.633 nan 8.370 nan 0.000 0.477 192 T N -1.936 112.664 114.554 0.077 0.000 2.916 192 T HA 0.625 4.976 4.350 0.000 0.000 0.292 192 T C -2.908 171.834 174.700 0.069 0.000 1.055 192 T CA -2.153 59.984 62.100 0.061 0.000 1.009 192 T CB 2.575 71.481 68.868 0.063 0.000 1.118 192 T HN -0.141 nan 8.240 nan 0.000 0.497 193 P HA 0.281 nan 4.420 nan 0.000 0.275 193 P C -2.550 174.803 177.300 0.089 0.000 1.227 193 P CA -1.481 61.651 63.100 0.053 0.000 0.781 193 P CB -0.286 31.434 31.700 0.033 0.000 0.906 194 P HA -0.054 nan 4.420 nan 0.000 0.269 194 P C 1.076 178.455 177.300 0.131 0.000 1.209 194 P CA -0.006 63.158 63.100 0.107 0.000 0.776 194 P CB 0.854 32.584 31.700 0.051 0.000 0.876 195 V N 1.264 121.296 119.914 0.196 0.000 2.913 195 V HA -0.064 4.056 4.120 0.000 0.000 0.260 195 V C 0.998 177.148 176.094 0.094 0.000 1.098 195 V CA 2.002 64.385 62.300 0.138 0.000 1.121 195 V CB -0.244 31.675 31.823 0.159 0.000 0.714 195 V HN 0.774 nan 8.190 nan 0.000 0.487 196 S N -2.264 113.489 115.700 0.089 0.000 2.579 196 S HA 0.366 4.836 4.470 0.000 0.000 0.272 196 S C 0.328 174.971 174.600 0.072 0.000 1.141 196 S CA -0.015 58.228 58.200 0.071 0.000 0.843 196 S CB 1.422 64.638 63.200 0.027 0.000 1.122 196 S HN 0.673 nan 8.310 nan 0.000 0.468 197 H N 0.722 119.780 119.070 -0.020 0.000 2.547 197 H HA 0.524 5.081 4.556 0.000 0.000 0.266 197 H C 0.180 175.393 175.328 -0.192 0.000 0.988 197 H CA 0.304 56.308 56.048 -0.073 0.000 1.147 197 H CB 0.228 29.940 29.762 -0.082 0.000 1.365 197 H HN 0.455 nan 8.280 nan 0.000 0.589 198 E N 0.205 120.118 120.200 -0.479 0.000 2.393 198 E HA 0.310 4.660 4.350 0.000 0.000 0.273 198 E C -1.151 175.405 176.600 -0.073 0.000 0.918 198 E CA -1.342 54.832 56.400 -0.375 0.000 0.773 198 E CB 2.208 31.602 29.700 -0.510 0.000 1.275 198 E HN 0.009 nan 8.360 nan 0.000 0.451 199 L N 1.663 122.927 121.223 0.069 0.000 2.461 199 L HA 0.249 4.589 4.340 0.000 0.000 0.272 199 L C -0.230 176.651 176.870 0.018 0.000 1.197 199 L CA 0.737 55.601 54.840 0.041 0.000 0.836 199 L CB 0.141 42.252 42.059 0.087 0.000 1.105 199 L HN 0.399 nan 8.230 nan 0.000 0.477 200 I N 2.732 123.268 120.570 -0.055 0.000 2.439 200 I HA 0.234 4.404 4.170 0.000 0.000 0.285 200 I C -1.165 174.885 176.117 -0.112 0.000 1.021 200 I CA -0.633 60.657 61.300 -0.016 0.000 1.091 200 I CB 1.088 39.075 38.000 -0.022 0.000 1.242 200 I HN 0.359 nan 8.210 nan 0.000 0.439 201 Y N 4.743 125.025 120.300 -0.031 0.000 2.326 201 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 201 Y C 0.457 176.296 175.900 -0.102 0.000 1.023 201 Y CA -0.494 57.575 58.100 -0.052 0.000 1.143 201 Y CB 1.777 40.306 38.460 0.116 0.000 1.183 201 Y HN 0.583 nan 8.280 nan 0.000 0.485 202 A N 3.737 126.449 122.820 -0.181 0.000 2.343 202 A HA 0.467 4.787 4.320 0.000 0.000 0.316 202 A C -1.007 176.532 177.584 -0.075 0.000 1.104 202 A CA -0.860 51.112 52.037 -0.107 0.000 0.768 202 A CB 0.860 19.760 19.000 -0.166 0.000 1.213 202 A HN 0.677 nan 8.150 nan 0.000 0.456 203 N N 1.704 120.446 118.700 0.070 0.000 2.425 203 N HA 0.397 5.137 4.740 0.000 0.000 0.268 203 N C -1.224 174.347 175.510 0.101 0.000 0.991 203 N CA -0.007 53.092 53.050 0.082 0.000 0.931 203 N CB 0.830 39.369 38.487 0.086 0.000 1.130 203 N HN 0.847 nan 8.380 nan 0.000 0.493 204 H N 2.800 121.849 119.070 -0.035 0.000 2.895 204 H HA 0.453 5.009 4.556 0.000 0.000 0.373 204 H C -1.962 173.352 175.328 -0.023 0.000 1.174 204 H CA -1.537 54.489 56.048 -0.035 0.000 1.144 204 H CB 2.261 31.976 29.762 -0.077 0.000 1.793 204 H HN 0.308 nan 8.280 nan 0.000 0.551 205 P HA -0.129 nan 4.420 nan 0.000 0.217 205 P C 0.811 178.125 177.300 0.022 0.000 1.148 205 P CA 1.466 64.465 63.100 -0.169 0.000 0.828 205 P CB 0.230 31.774 31.700 -0.260 0.000 0.783 206 R N -1.507 119.139 120.500 0.244 0.000 2.189 206 R HA 0.265 4.606 4.340 0.000 0.000 0.218 206 R C 1.082 177.441 176.300 0.097 0.000 1.074 206 R CA 0.764 56.982 56.100 0.197 0.000 0.991 206 R CB -0.277 30.155 30.300 0.219 0.000 0.883 206 R HN 0.231 nan 8.270 nan 0.000 0.457 207 G N -0.048 108.802 108.800 0.084 0.000 2.351 207 G HA2 -0.078 3.882 3.960 0.000 0.000 0.353 207 G HA3 -0.078 3.882 3.960 0.000 0.000 0.353 207 G C -1.404 173.479 174.900 -0.029 0.000 1.358 207 G CA -0.994 44.104 45.100 -0.004 0.000 0.995 207 G HN 0.086 nan 8.290 nan 0.000 0.611 208 F N 1.224 121.003 119.950 -0.285 0.000 2.459 208 F HA 0.653 5.180 4.527 0.000 0.000 0.346 208 F C 0.518 176.104 175.800 -0.355 0.000 1.128 208 F CA 0.874 58.641 58.000 -0.388 0.000 1.268 208 F CB 0.991 39.543 39.000 -0.748 0.000 1.161 208 F HN 1.270 nan 8.300 nan 0.000 0.583 209 A N 5.691 127.710 122.820 -1.334 0.000 2.515 209 A HA 0.732 5.053 4.320 0.000 0.000 0.298 209 A C -2.286 174.468 177.584 -1.383 0.000 1.059 209 A CA -0.699 50.697 52.037 -1.068 0.000 0.698 209 A CB 1.576 20.234 19.000 -0.569 0.000 1.289 209 A HN 0.939 nan 8.150 nan 0.000 0.404 210 L N 0.989 121.703 121.223 -0.849 0.000 2.436 210 L HA 0.732 5.072 4.340 0.000 0.000 0.268 210 L C -1.366 175.386 176.870 -0.197 0.000 0.974 210 L CA -0.297 54.183 54.840 -0.599 0.000 0.826 210 L CB 1.610 43.331 42.059 -0.564 0.000 1.291 210 L HN 0.679 nan 8.230 nan 0.000 0.406 211 C N 3.304 122.510 119.300 -0.157 0.000 2.239 211 C HA 0.824 5.285 4.460 0.000 0.000 0.323 211 C C 0.639 175.525 174.990 -0.174 0.000 1.205 211 C CA -0.320 58.680 59.018 -0.029 0.000 1.584 211 C CB -0.053 27.766 27.740 0.131 0.000 2.201 211 C HN 0.899 nan 8.230 nan 0.000 0.475 212 S N 1.966 117.484 115.700 -0.302 0.000 2.823 212 S HA 0.838 5.308 4.470 0.000 0.000 0.316 212 S C -1.237 173.218 174.600 -0.242 0.000 1.116 212 S CA -0.393 57.700 58.200 -0.179 0.000 0.911 212 S CB 1.558 64.726 63.200 -0.052 0.000 1.276 212 S HN 0.883 nan 8.310 nan 0.000 0.565 213 Q N -0.363 119.371 119.800 -0.110 0.000 2.630 213 Q HA 0.593 4.934 4.340 0.000 0.000 0.295 213 Q C -0.792 175.183 176.000 -0.041 0.000 0.944 213 Q CA -1.032 54.720 55.803 -0.085 0.000 0.766 213 Q CB 0.968 29.707 28.738 0.002 0.000 1.471 213 Q HN 0.425 nan 8.270 nan 0.000 0.416 214 R N -0.270 120.213 120.500 -0.030 0.000 2.412 214 R HA 0.340 4.680 4.340 0.000 0.000 0.212 214 R C 0.263 176.575 176.300 0.020 0.000 0.878 214 R CA 1.255 57.343 56.100 -0.021 0.000 1.022 214 R CB 1.274 31.544 30.300 -0.050 0.000 1.265 214 R HN 0.904 nan 8.270 nan 0.000 0.620 215 S N -2.125 113.595 115.700 0.033 0.000 2.755 215 S HA 0.462 4.932 4.470 0.000 0.000 0.286 215 S C 0.355 174.991 174.600 0.061 0.000 1.207 215 S CA -0.131 58.105 58.200 0.060 0.000 0.892 215 S CB 0.769 63.998 63.200 0.048 0.000 1.240 215 S HN -0.027 nan 8.310 nan 0.000 0.525 216 A N 0.575 123.432 122.820 0.062 0.000 2.168 216 A HA 0.267 4.587 4.320 0.000 0.000 0.215 216 A C 1.558 179.168 177.584 0.042 0.000 1.152 216 A CA 1.624 53.694 52.037 0.056 0.000 0.716 216 A CB -1.054 17.976 19.000 0.051 0.000 0.794 216 A HN 1.562 nan 8.150 nan 0.000 0.465 217 T N -3.882 110.693 114.554 0.035 0.000 3.337 217 T HA 0.463 4.813 4.350 0.000 0.000 0.299 217 T C 0.037 174.753 174.700 0.027 0.000 0.998 217 T CA -0.428 61.689 62.100 0.029 0.000 0.948 217 T CB -0.147 68.735 68.868 0.022 0.000 1.170 217 T HN 0.321 nan 8.240 nan 0.000 0.508 218 R N 0.579 121.092 120.500 0.022 0.000 2.533 218 R HA 0.665 5.005 4.340 0.000 0.000 0.288 218 R C -1.498 174.792 176.300 -0.016 0.000 1.039 218 R CA -0.227 55.878 56.100 0.009 0.000 0.909 218 R CB 1.832 32.128 30.300 -0.006 0.000 1.195 218 R HN 0.172 nan 8.270 nan 0.000 0.438 219 S N 1.934 117.620 115.700 -0.023 0.000 2.638 219 S HA 0.654 5.124 4.470 0.000 0.000 0.302 219 S C -1.361 173.093 174.600 -0.244 0.000 1.096 219 S CA -0.789 57.321 58.200 -0.149 0.000 0.953 219 S CB 1.825 64.986 63.200 -0.065 0.000 1.107 219 S HN 0.558 nan 8.310 nan 0.000 0.503 220 R N 1.169 121.372 120.500 -0.496 0.000 2.510 220 R HA 0.522 4.862 4.340 0.000 0.000 0.294 220 R C -2.400 173.467 176.300 -0.721 0.000 1.056 220 R CA -0.332 55.478 56.100 -0.484 0.000 0.918 220 R CB 0.163 30.267 30.300 -0.325 0.000 1.187 220 R HN 0.647 nan 8.270 nan 0.000 0.437 221 Y N 3.377 123.458 120.300 -0.366 0.000 2.509 221 Y HA 0.597 5.147 4.550 0.000 0.000 0.341 221 Y C -0.754 174.913 175.900 -0.389 0.000 1.038 221 Y CA -0.575 57.383 58.100 -0.236 0.000 1.089 221 Y CB 1.944 40.439 38.460 0.058 0.000 1.241 221 Y HN 0.450 nan 8.280 nan 0.000 0.468 222 Y N 0.110 120.459 120.300 0.081 0.000 2.553 222 Y HA 0.670 5.220 4.550 0.000 0.000 0.347 222 Y C -0.772 174.979 175.900 -0.248 0.000 1.019 222 Y CA -1.426 56.639 58.100 -0.059 0.000 1.032 222 Y CB 2.163 40.429 38.460 -0.324 0.000 1.284 222 Y HN 0.386 nan 8.280 nan 0.000 0.466 223 V N -0.487 119.401 119.914 -0.043 0.000 2.888 223 V HA 0.519 4.639 4.120 0.000 0.000 0.309 223 V C -0.881 175.149 176.094 -0.107 0.000 1.114 223 V CA -1.126 61.032 62.300 -0.237 0.000 0.940 223 V CB 1.715 33.293 31.823 -0.409 0.000 1.021 223 V HN 0.867 nan 8.190 nan 0.000 0.426 224 Q N 2.433 122.204 119.800 -0.048 0.000 2.337 224 Q HA 0.588 4.928 4.340 0.000 0.000 0.270 224 Q C -0.561 175.452 176.000 0.022 0.000 1.002 224 Q CA -0.054 55.803 55.803 0.089 0.000 0.888 224 Q CB 1.533 30.295 28.738 0.040 0.000 1.222 224 Q HN 1.494 nan 8.270 nan 0.000 0.400 225 V N 0.892 120.863 119.914 0.095 0.000 3.049 225 V HA 0.662 4.782 4.120 0.000 0.000 0.309 225 V C -2.824 173.372 176.094 0.169 0.000 1.148 225 V CA -2.612 59.730 62.300 0.070 0.000 0.990 225 V CB 1.586 33.359 31.823 -0.083 0.000 1.039 225 V HN 0.738 nan 8.190 nan 0.000 0.430 226 P HA 0.354 nan 4.420 nan 0.000 0.269 226 P C 0.883 178.276 177.300 0.155 0.000 1.215 226 P CA -0.122 63.087 63.100 0.182 0.000 0.780 226 P CB 0.571 32.370 31.700 0.166 0.000 0.898 227 L N 1.024 122.326 121.223 0.130 0.000 2.456 227 L HA -0.103 4.238 4.340 0.000 0.000 0.224 227 L C 1.784 178.710 176.870 0.092 0.000 1.148 227 L CA 1.450 56.347 54.840 0.096 0.000 0.825 227 L CB -1.110 40.986 42.059 0.061 0.000 0.937 227 L HN 0.482 nan 8.230 nan 0.000 0.450 228 T N -4.273 110.344 114.554 0.105 0.000 3.148 228 T HA 0.081 4.431 4.350 0.000 0.000 0.253 228 T C 0.701 175.476 174.700 0.126 0.000 1.134 228 T CA -0.156 62.004 62.100 0.100 0.000 1.051 228 T CB -0.132 68.792 68.868 0.093 0.000 0.959 228 T HN 0.069 nan 8.240 nan 0.000 0.525 229 E N 1.763 122.057 120.200 0.157 0.000 2.349 229 E HA 0.423 4.773 4.350 0.000 0.000 0.265 229 E C -0.369 176.342 176.600 0.185 0.000 1.064 229 E CA -0.215 56.318 56.400 0.222 0.000 0.886 229 E CB 1.192 31.067 29.700 0.292 0.000 1.036 229 E HN 0.428 nan 8.360 nan 0.000 0.413 230 K N 1.006 121.542 120.400 0.227 0.000 2.292 230 K HA 0.206 4.526 4.320 0.000 0.000 0.257 230 K C 0.797 177.541 176.600 0.240 0.000 0.940 230 K CA -0.487 55.905 56.287 0.174 0.000 0.811 230 K CB 2.367 34.944 32.500 0.129 0.000 1.120 230 K HN 0.155 nan 8.250 nan 0.000 0.428 231 V N 3.423 123.433 119.914 0.160 0.000 2.568 231 V HA -0.221 3.900 4.120 0.000 0.000 0.253 231 V C 1.806 178.011 176.094 0.186 0.000 1.072 231 V CA 2.024 64.419 62.300 0.159 0.000 1.084 231 V CB -0.353 31.511 31.823 0.068 0.000 0.676 231 V HN 0.797 nan 8.190 nan 0.000 0.469 232 E N -0.916 119.368 120.200 0.140 0.000 2.338 232 E HA -0.193 4.157 4.350 0.000 0.000 0.197 232 E C 1.236 177.900 176.600 0.107 0.000 1.007 232 E CA 1.146 57.608 56.400 0.103 0.000 0.849 232 E CB -0.458 29.282 29.700 0.067 0.000 0.774 232 E HN 0.605 nan 8.360 nan 0.000 0.506 233 D N -0.179 120.312 120.400 0.151 0.000 2.349 233 D HA -0.004 4.636 4.640 0.000 0.000 0.224 233 D C -0.551 175.704 176.300 -0.074 0.000 1.029 233 D CA 0.328 54.351 54.000 0.037 0.000 0.879 233 D CB -0.146 40.670 40.800 0.027 0.000 0.906 233 D HN 0.220 nan 8.370 nan 0.000 0.528 234 W N 2.115 123.432 121.300 0.027 0.000 2.394 234 W HA 0.259 4.919 4.660 0.000 0.000 0.312 234 W C 0.411 176.941 176.519 0.019 0.000 0.981 234 W CA -0.707 56.659 57.345 0.035 0.000 1.519 234 W CB 0.516 30.013 29.460 0.061 0.000 1.304 234 W HN -0.271 nan 8.180 nan 0.000 0.412 235 S N 0.156 115.939 115.700 0.138 0.000 2.608 235 S HA 0.075 4.545 4.470 0.000 0.000 0.261 235 S C 0.941 175.626 174.600 0.141 0.000 1.314 235 S CA -0.256 58.008 58.200 0.105 0.000 0.992 235 S CB 1.332 64.566 63.200 0.056 0.000 0.935 235 S HN 0.424 nan 8.310 nan 0.000 0.564 236 D N 1.253 121.715 120.400 0.103 0.000 2.123 236 D HA -0.141 4.499 4.640 0.000 0.000 0.196 236 D C 2.111 178.540 176.300 0.215 0.000 0.992 236 D CA 1.921 55.974 54.000 0.089 0.000 0.833 236 D CB -0.451 40.457 40.800 0.181 0.000 0.954 236 D HN 0.928 nan 8.370 nan 0.000 0.455 237 E N 0.720 121.070 120.200 0.250 0.000 2.153 237 E HA -0.198 4.152 4.350 0.000 0.000 0.194 237 E C 2.160 178.881 176.600 0.201 0.000 0.988 237 E CA 0.686 57.252 56.400 0.275 0.000 0.811 237 E CB -0.234 29.565 29.700 0.166 0.000 0.746 237 E HN 0.148 nan 8.360 nan 0.000 0.466 238 R N 0.051 120.632 120.500 0.134 0.000 2.092 238 R HA -0.136 4.204 4.340 0.000 0.000 0.231 238 R C 2.149 178.572 176.300 0.205 0.000 1.119 238 R CA 1.308 57.447 56.100 0.065 0.000 0.970 238 R CB -0.341 29.900 30.300 -0.098 0.000 0.864 238 R HN 0.280 nan 8.270 nan 0.000 0.440 239 F N -0.026 120.013 119.950 0.148 0.000 2.075 239 F HA -0.195 4.332 4.527 0.000 0.000 0.297 239 F C 1.504 177.249 175.800 -0.092 0.000 1.113 239 F CA 1.809 59.836 58.000 0.045 0.000 1.218 239 F CB -0.476 38.361 39.000 -0.272 0.000 0.984 239 F HN 0.054 nan 8.300 nan 0.000 0.472 240 W N 0.352 121.764 121.300 0.188 0.000 2.342 240 W HA -0.195 4.465 4.660 0.000 0.000 0.297 240 W C 2.559 179.009 176.519 -0.115 0.000 1.213 240 W CA 1.475 58.820 57.345 0.000 0.000 1.251 240 W CB -1.097 28.386 29.460 0.038 0.000 1.136 240 W HN -0.110 nan 8.180 nan 0.000 0.526 241 T N -0.087 114.555 114.554 0.146 0.000 2.708 241 T HA -0.247 4.104 4.350 0.000 0.000 0.266 241 T C 1.453 176.126 174.700 -0.045 0.000 1.037 241 T CA 1.792 63.916 62.100 0.039 0.000 1.146 241 T CB -0.322 68.564 68.868 0.030 0.000 0.865 241 T HN 0.036 nan 8.240 nan 0.000 0.435 242 E N 1.098 121.258 120.200 -0.067 0.000 2.047 242 E HA -0.025 4.325 4.350 0.000 0.000 0.191 242 E C 2.058 178.500 176.600 -0.264 0.000 0.987 242 E CA 0.735 57.067 56.400 -0.112 0.000 0.799 242 E CB -0.650 29.073 29.700 0.038 0.000 0.752 242 E HN 0.334 nan 8.360 nan 0.000 0.449 243 L N 0.459 121.431 121.223 -0.419 0.000 1.990 243 L HA -0.271 4.069 4.340 0.000 0.000 0.213 243 L C 2.175 178.878 176.870 -0.277 0.000 1.072 243 L CA 1.987 56.558 54.840 -0.447 0.000 0.755 243 L CB -0.348 41.405 42.059 -0.510 0.000 0.889 243 L HN 0.190 nan 8.230 nan 0.000 0.432 244 K N -0.416 119.878 120.400 -0.177 0.000 2.063 244 K HA -0.190 4.130 4.320 0.000 0.000 0.208 244 K C 2.010 178.503 176.600 -0.178 0.000 1.048 244 K CA 1.515 57.718 56.287 -0.140 0.000 0.928 244 K CB -0.255 32.197 32.500 -0.080 0.000 0.713 244 K HN 0.447 nan 8.250 nan 0.000 0.442 245 A N 1.233 123.936 122.820 -0.196 0.000 2.019 245 A HA -0.145 4.175 4.320 0.000 0.000 0.219 245 A C 1.765 179.052 177.584 -0.495 0.000 1.164 245 A CA 1.209 53.103 52.037 -0.238 0.000 0.644 245 A CB -0.241 18.656 19.000 -0.171 0.000 0.805 245 A HN 0.234 nan 8.150 nan 0.000 0.449 246 R N -1.215 118.966 120.500 -0.532 0.000 2.300 246 R HA 0.350 4.690 4.340 0.000 0.000 0.199 246 R C -0.268 175.772 176.300 -0.433 0.000 0.920 246 R CA -0.120 55.517 56.100 -0.773 0.000 1.046 246 R CB 0.010 30.015 30.300 -0.493 0.000 0.984 246 R HN 0.376 nan 8.270 nan 0.000 0.493 247 L N 1.047 122.101 121.223 -0.282 0.000 2.352 247 L HA 0.442 4.782 4.340 0.000 0.000 0.269 247 L C -2.195 174.620 176.870 -0.091 0.000 1.034 247 L CA -2.525 52.222 54.840 -0.155 0.000 0.806 247 L CB 0.966 42.945 42.059 -0.134 0.000 1.244 247 L HN -0.293 nan 8.230 nan 0.000 0.447 248 P HA 0.031 nan 4.420 nan 0.000 0.269 248 P C 0.067 177.343 177.300 -0.040 0.000 1.209 248 P CA 0.011 63.093 63.100 -0.031 0.000 0.776 248 P CB 0.908 32.591 31.700 -0.028 0.000 0.876 249 A N 3.987 126.787 122.820 -0.033 0.000 1.903 249 A HA -0.258 4.062 4.320 0.000 0.000 0.219 249 A C 1.911 179.475 177.584 -0.033 0.000 1.191 249 A CA 1.987 54.003 52.037 -0.034 0.000 0.638 249 A CB -1.114 17.870 19.000 -0.027 0.000 0.823 249 A HN 0.711 nan 8.150 nan 0.000 0.451 250 E N 0.155 120.339 120.200 -0.027 0.000 2.153 250 E HA -0.134 4.216 4.350 0.000 0.000 0.194 250 E C 1.894 178.481 176.600 -0.022 0.000 0.988 250 E CA 1.736 58.123 56.400 -0.023 0.000 0.811 250 E CB -0.779 28.910 29.700 -0.017 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.466 251 V N 1.987 121.886 119.914 -0.024 0.000 2.346 251 V HA -0.098 4.022 4.120 0.000 0.000 0.244 251 V C 2.742 178.815 176.094 -0.035 0.000 1.037 251 V CA 1.645 63.932 62.300 -0.020 0.000 1.029 251 V CB -0.823 30.989 31.823 -0.019 0.000 0.663 251 V HN 0.419 nan 8.190 nan 0.000 0.454 252 A N -0.488 122.301 122.820 -0.052 0.000 2.024 252 A HA -0.255 4.065 4.320 0.000 0.000 0.220 252 A C 2.157 179.702 177.584 -0.064 0.000 1.164 252 A CA 1.915 53.911 52.037 -0.068 0.000 0.643 252 A CB -0.467 18.486 19.000 -0.077 0.000 0.806 252 A HN 0.629 nan 8.150 nan 0.000 0.451 253 E N -0.275 119.895 120.200 -0.051 0.000 2.106 253 E HA -0.144 4.206 4.350 0.000 0.000 0.192 253 E C 1.649 178.219 176.600 -0.050 0.000 0.984 253 E CA 1.188 57.559 56.400 -0.048 0.000 0.806 253 E CB -0.064 29.614 29.700 -0.037 0.000 0.750 253 E HN 0.625 nan 8.360 nan 0.000 0.458 254 K N 0.441 120.816 120.400 -0.041 0.000 2.459 254 K HA 0.021 4.341 4.320 0.000 0.000 0.193 254 K C 0.344 176.916 176.600 -0.046 0.000 1.030 254 K CA -0.189 56.077 56.287 -0.035 0.000 1.026 254 K CB 0.125 32.617 32.500 -0.014 0.000 0.809 254 K HN 0.005 nan 8.250 nan 0.000 0.504 255 L N 2.267 123.449 121.223 -0.069 0.000 2.534 255 L HA -0.022 4.318 4.340 0.000 0.000 0.271 255 L C -0.506 176.260 176.870 -0.173 0.000 1.178 255 L CA 0.403 55.178 54.840 -0.107 0.000 0.907 255 L CB 0.554 42.527 42.059 -0.144 0.000 1.164 255 L HN -0.205 nan 8.230 nan 0.000 0.482 256 V N 5.375 125.189 119.914 -0.166 0.000 2.364 256 V HA 0.395 4.515 4.120 0.000 0.000 0.272 256 V C 0.639 176.483 176.094 -0.417 0.000 1.036 256 V CA -0.199 61.972 62.300 -0.215 0.000 0.880 256 V CB 1.030 32.786 31.823 -0.113 0.000 0.991 256 V HN 0.961 nan 8.190 nan 0.000 0.460 257 T N 2.153 116.328 114.554 -0.632 0.000 2.897 257 T HA 0.925 5.275 4.350 0.000 0.000 0.278 257 T C 0.147 174.419 174.700 -0.714 0.000 0.981 257 T CA -0.159 61.187 62.100 -1.256 0.000 0.973 257 T CB 2.032 69.943 68.868 -1.595 0.000 1.092 257 T HN 1.143 nan 8.240 nan 0.000 0.543 258 G N -0.120 108.323 108.800 -0.595 0.000 2.356 258 G HA2 0.545 4.506 3.960 0.000 0.000 0.294 258 G HA3 0.545 4.506 3.960 0.000 0.000 0.294 258 G C -3.464 171.597 174.900 0.269 0.000 1.423 258 G CA -1.157 43.904 45.100 -0.065 0.000 0.806 258 G HN 0.684 nan 8.290 nan 0.000 0.527 259 P HA 0.293 nan 4.420 nan 0.000 0.269 259 P C 0.280 177.681 177.300 0.168 0.000 1.209 259 P CA -0.148 63.061 63.100 0.182 0.000 0.776 259 P CB 0.936 32.691 31.700 0.091 0.000 0.876 260 S N 1.870 117.630 115.700 0.100 0.000 2.565 260 S HA 0.252 4.722 4.470 0.000 0.000 0.274 260 S C 0.966 175.559 174.600 -0.013 0.000 1.309 260 S CA -0.566 57.637 58.200 0.004 0.000 1.043 260 S CB 0.259 63.382 63.200 -0.129 0.000 0.939 260 S HN 0.295 nan 8.310 nan 0.000 0.504 261 L N 0.325 121.531 121.223 -0.029 0.000 2.249 261 L HA 0.388 4.729 4.340 0.000 0.000 0.207 261 L C 1.216 178.050 176.870 -0.060 0.000 1.090 261 L CA 0.610 55.430 54.840 -0.034 0.000 0.802 261 L CB -0.088 41.952 42.059 -0.031 0.000 0.947 261 L HN 0.721 nan 8.230 nan 0.000 0.453 262 E N 0.420 120.565 120.200 -0.092 0.000 2.352 262 E HA 0.368 4.718 4.350 0.000 0.000 0.280 262 E C -1.606 174.901 176.600 -0.155 0.000 0.930 262 E CA -0.443 55.894 56.400 -0.105 0.000 0.765 262 E CB 2.675 32.317 29.700 -0.097 0.000 1.219 262 E HN -0.107 nan 8.360 nan 0.000 0.434 263 K N 1.360 121.678 120.400 -0.136 0.000 2.513 263 K HA 0.506 4.826 4.320 0.000 0.000 0.251 263 K C -1.513 175.032 176.600 -0.093 0.000 0.939 263 K CA -0.490 55.697 56.287 -0.168 0.000 0.793 263 K CB 1.775 34.178 32.500 -0.162 0.000 1.241 263 K HN 0.653 nan 8.250 nan 0.000 0.431 264 S N 2.070 117.727 115.700 -0.072 0.000 2.587 264 S HA 0.563 5.033 4.470 0.000 0.000 0.269 264 S C -1.023 173.593 174.600 0.028 0.000 1.154 264 S CA -0.957 57.235 58.200 -0.012 0.000 0.824 264 S CB 0.951 64.151 63.200 0.001 0.000 1.118 264 S HN 0.439 nan 8.310 nan 0.000 0.462 265 I N 1.368 121.964 120.570 0.043 0.000 2.378 265 I HA 0.663 4.834 4.170 0.000 0.000 0.291 265 I C -0.022 176.145 176.117 0.083 0.000 0.992 265 I CA -0.841 60.502 61.300 0.072 0.000 1.154 265 I CB 1.730 39.757 38.000 0.046 0.000 1.315 265 I HN 0.926 nan 8.210 nan 0.000 0.448 266 A N 8.994 131.882 122.820 0.113 0.000 2.273 266 A HA 0.728 5.048 4.320 0.000 0.000 0.315 266 A C -2.567 175.021 177.584 0.008 0.000 1.256 266 A CA -1.574 50.493 52.037 0.050 0.000 0.851 266 A CB 0.560 19.579 19.000 0.031 0.000 1.172 266 A HN 0.394 nan 8.150 nan 0.000 0.508 267 P HA 0.344 nan 4.420 nan 0.000 0.275 267 P C -0.909 176.333 177.300 -0.097 0.000 1.228 267 P CA -0.246 62.840 63.100 -0.023 0.000 0.786 267 P CB 1.057 32.754 31.700 -0.005 0.000 0.927 268 L N 3.934 125.083 121.223 -0.123 0.000 2.307 268 L HA 0.532 4.872 4.340 0.000 0.000 0.282 268 L C 1.074 177.978 176.870 0.056 0.000 1.051 268 L CA 0.184 54.920 54.840 -0.173 0.000 0.804 268 L CB 0.681 42.526 42.059 -0.358 0.000 1.197 268 L HN 0.564 nan 8.230 nan 0.000 0.431 269 R N 0.893 121.454 120.500 0.102 0.000 2.690 269 R HA 0.742 5.082 4.340 0.000 0.000 0.269 269 R C -1.495 174.932 176.300 0.212 0.000 1.037 269 R CA -0.782 55.436 56.100 0.197 0.000 0.877 269 R CB 1.285 31.620 30.300 0.059 0.000 1.255 269 R HN 0.380 nan 8.270 nan 0.000 0.467 270 S N 0.923 116.761 115.700 0.229 0.000 2.503 270 S HA 0.760 5.230 4.470 0.000 0.000 0.301 270 S C -1.599 173.140 174.600 0.232 0.000 1.087 270 S CA -0.592 57.735 58.200 0.211 0.000 1.042 270 S CB 1.083 64.424 63.200 0.234 0.000 1.043 270 S HN 0.465 nan 8.310 nan 0.000 0.489 271 F N 2.437 122.390 119.950 0.005 0.000 2.623 271 F HA 0.599 5.126 4.527 0.000 0.000 0.323 271 F C -1.785 174.001 175.800 -0.022 0.000 1.158 271 F CA -0.430 57.574 58.000 0.008 0.000 1.030 271 F CB 0.967 39.959 39.000 -0.014 0.000 1.280 271 F HN 0.375 nan 8.300 nan 0.000 0.474 272 V N 5.786 125.397 119.914 -0.505 0.000 2.888 272 V HA 0.725 4.845 4.120 0.000 0.000 0.309 272 V C -0.982 174.924 176.094 -0.314 0.000 1.114 272 V CA -0.865 61.214 62.300 -0.368 0.000 0.940 272 V CB 1.918 33.377 31.823 -0.607 0.000 1.021 272 V HN 0.752 nan 8.190 nan 0.000 0.426 273 V N 0.744 120.574 119.914 -0.141 0.000 2.680 273 V HA 0.817 4.937 4.120 0.000 0.000 0.309 273 V C -0.725 175.431 176.094 0.104 0.000 1.052 273 V CA -0.555 61.732 62.300 -0.021 0.000 0.908 273 V CB 2.005 33.830 31.823 0.003 0.000 1.001 273 V HN 0.941 nan 8.190 nan 0.000 0.431 274 E N 4.799 125.108 120.200 0.180 0.000 2.263 274 E HA 0.503 4.853 4.350 0.000 0.000 0.268 274 E C -2.801 173.873 176.600 0.123 0.000 0.884 274 E CA -1.735 54.773 56.400 0.181 0.000 0.766 274 E CB 3.280 33.157 29.700 0.295 0.000 1.196 274 E HN 0.672 nan 8.360 nan 0.000 0.416 275 P HA 0.211 nan 4.420 nan 0.000 0.302 275 P C -0.092 177.268 177.300 0.101 0.000 1.307 275 P CA -0.388 62.771 63.100 0.099 0.000 0.754 275 P CB 1.004 32.761 31.700 0.095 0.000 1.298 276 M N -1.201 118.476 119.600 0.128 0.000 2.576 276 M HA 0.148 4.628 4.480 0.000 0.000 0.322 276 M C 0.417 176.857 176.300 0.232 0.000 1.184 276 M CA 0.215 55.620 55.300 0.174 0.000 0.967 276 M CB 0.026 32.739 32.600 0.189 0.000 1.372 276 M HN 0.332 nan 8.290 nan 0.000 0.509 277 Q N -1.019 118.868 119.800 0.145 0.000 2.575 277 Q HA 0.480 4.820 4.340 0.000 0.000 0.290 277 Q C -1.400 174.612 176.000 0.019 0.000 0.963 277 Q CA -1.039 54.772 55.803 0.014 0.000 0.783 277 Q CB 1.966 30.696 28.738 -0.014 0.000 1.467 277 Q HN 0.237 nan 8.270 nan 0.000 0.402 278 H N -0.354 118.582 119.070 -0.223 0.000 3.240 278 H HA 0.462 5.018 4.556 0.000 0.000 0.329 278 H C 0.279 175.487 175.328 -0.200 0.000 1.024 278 H CA 1.020 56.976 56.048 -0.154 0.000 1.487 278 H CB 1.135 30.839 29.762 -0.098 0.000 1.909 278 H HN 1.117 nan 8.280 nan 0.000 0.465 279 G N 4.116 112.607 108.800 -0.515 0.000 2.596 279 G HA2 -0.385 3.576 3.960 0.000 0.000 0.304 279 G HA3 -0.385 3.576 3.960 0.000 0.000 0.304 279 G C 0.805 175.514 174.900 -0.317 0.000 1.189 279 G CA 0.516 45.374 45.100 -0.403 0.000 0.986 279 G HN 0.667 nan 8.290 nan 0.000 0.548 280 R N -0.252 120.122 120.500 -0.210 0.000 2.388 280 R HA 0.403 4.743 4.340 0.000 0.000 0.247 280 R C 0.436 176.661 176.300 -0.125 0.000 0.931 280 R CA -0.165 55.907 56.100 -0.046 0.000 1.082 280 R CB 0.099 30.447 30.300 0.079 0.000 1.135 280 R HN 0.365 nan 8.270 nan 0.000 0.525 281 L N 0.547 121.565 121.223 -0.340 0.000 2.295 281 L HA 0.470 4.810 4.340 0.000 0.000 0.285 281 L C -1.251 175.308 176.870 -0.519 0.000 1.035 281 L CA -0.280 54.428 54.840 -0.220 0.000 0.806 281 L CB 0.669 42.683 42.059 -0.076 0.000 1.214 281 L HN -0.159 nan 8.230 nan 0.000 0.426 282 F N 5.290 125.221 119.950 -0.031 0.000 2.518 282 F HA 0.542 5.069 4.527 0.000 0.000 0.323 282 F C -0.433 175.347 175.800 -0.034 0.000 1.129 282 F CA -0.654 57.282 58.000 -0.107 0.000 0.920 282 F CB 1.514 40.263 39.000 -0.420 0.000 1.160 282 F HN 0.243 nan 8.300 nan 0.000 0.440 283 L N 3.342 124.699 121.223 0.224 0.000 2.334 283 L HA 0.882 5.222 4.340 0.000 0.000 0.277 283 L C -0.038 176.970 176.870 0.231 0.000 1.075 283 L CA -0.766 54.174 54.840 0.167 0.000 0.804 283 L CB 1.405 43.534 42.059 0.116 0.000 1.174 283 L HN 0.775 nan 8.230 nan 0.000 0.438 284 A N 1.476 124.363 122.820 0.112 0.000 2.539 284 A HA 0.842 5.162 4.320 0.000 0.000 0.296 284 A C 0.043 177.601 177.584 -0.043 0.000 1.073 284 A CA 0.096 52.198 52.037 0.108 0.000 0.700 284 A CB 1.488 20.571 19.000 0.139 0.000 1.296 284 A HN 1.006 nan 8.150 nan 0.000 0.405 285 G N 1.128 109.869 108.800 -0.098 0.000 2.552 285 G HA2 -0.217 3.743 3.960 0.000 0.000 0.265 285 G HA3 -0.217 3.743 3.960 0.000 0.000 0.265 285 G C 0.291 174.946 174.900 -0.407 0.000 1.234 285 G CA 0.764 45.769 45.100 -0.157 0.000 0.944 285 G HN 0.851 nan 8.290 nan 0.000 0.568 286 D N 0.737 121.020 120.400 -0.196 0.000 2.311 286 D HA 0.155 4.796 4.640 0.000 0.000 0.212 286 D C 2.605 178.791 176.300 -0.189 0.000 0.972 286 D CA 1.879 55.774 54.000 -0.175 0.000 0.887 286 D CB -0.567 40.176 40.800 -0.095 0.000 0.915 286 D HN 0.864 nan 8.370 nan 0.000 0.497 287 A N 0.346 123.066 122.820 -0.168 0.000 1.969 287 A HA 0.056 4.376 4.320 0.000 0.000 0.218 287 A C 2.177 179.716 177.584 -0.075 0.000 1.169 287 A CA 1.783 53.754 52.037 -0.110 0.000 0.635 287 A CB -0.207 18.756 19.000 -0.063 0.000 0.810 287 A HN 0.243 nan 8.150 nan 0.000 0.445 288 A N -1.169 121.542 122.820 -0.182 0.000 2.063 288 A HA 0.436 4.756 4.320 0.000 0.000 0.211 288 A C 0.630 178.215 177.584 0.002 0.000 1.177 288 A CA 0.995 52.976 52.037 -0.093 0.000 0.759 288 A CB -0.065 18.875 19.000 -0.100 0.000 0.857 288 A HN 0.852 nan 8.150 nan 0.000 0.468 289 H N -2.684 116.445 119.070 0.099 0.000 3.079 289 H HA 0.689 5.245 4.556 0.000 0.000 0.356 289 H C -1.455 173.911 175.328 0.064 0.000 1.221 289 H CA -1.273 54.830 56.048 0.091 0.000 1.185 289 H CB 0.381 30.088 29.762 -0.092 0.000 1.882 289 H HN -0.064 nan 8.280 nan 0.000 0.543 290 I N 2.720 123.447 120.570 0.261 0.000 2.509 290 I HA 0.500 4.670 4.170 0.000 0.000 0.293 290 I C -0.169 176.008 176.117 0.100 0.000 1.020 290 I CA -1.019 60.360 61.300 0.131 0.000 1.088 290 I CB 1.833 39.866 38.000 0.056 0.000 1.267 290 I HN 0.695 nan 8.210 nan 0.000 0.430 291 V N 3.749 123.689 119.914 0.044 0.000 2.823 291 V HA 0.667 4.787 4.120 0.000 0.000 0.312 291 V C -2.732 173.329 176.094 -0.055 0.000 1.072 291 V CA -2.449 59.859 62.300 0.013 0.000 0.937 291 V CB 1.684 33.504 31.823 -0.005 0.000 1.013 291 V HN 0.483 nan 8.190 nan 0.000 0.430 292 P HA 0.308 nan 4.420 nan 0.000 0.269 292 P C -2.281 174.825 177.300 -0.324 0.000 1.209 292 P CA -1.289 61.644 63.100 -0.278 0.000 0.776 292 P CB 0.115 31.588 31.700 -0.378 0.000 0.876 293 P HA -0.138 nan 4.420 nan 0.000 0.225 293 P C 1.047 178.220 177.300 -0.211 0.000 1.148 293 P CA 1.367 64.169 63.100 -0.496 0.000 0.779 293 P CB -0.458 30.664 31.700 -0.964 0.000 0.780 294 T N -1.200 113.240 114.554 -0.190 0.000 2.685 294 T HA -0.183 4.167 4.350 0.000 0.000 0.268 294 T C 1.949 176.778 174.700 0.215 0.000 1.034 294 T CA 1.910 64.148 62.100 0.231 0.000 1.149 294 T CB -1.267 67.629 68.868 0.047 0.000 0.860 294 T HN 0.250 nan 8.240 nan 0.000 0.449 295 G N 0.039 108.863 108.800 0.041 0.000 3.042 295 G HA2 0.408 4.368 3.960 0.000 0.000 0.212 295 G HA3 0.408 4.368 3.960 0.000 0.000 0.212 295 G C 0.727 175.706 174.900 0.131 0.000 1.166 295 G CA 0.224 45.370 45.100 0.078 0.000 0.767 295 G HN 0.876 nan 8.290 nan 0.000 0.546 296 A N -0.117 122.775 122.820 0.120 0.000 2.739 296 A HA -0.141 4.179 4.320 0.000 0.000 0.296 296 A C 1.549 179.139 177.584 0.010 0.000 1.488 296 A CA 1.442 53.520 52.037 0.069 0.000 0.746 296 A CB -1.428 17.607 19.000 0.058 0.000 1.047 296 A HN 0.303 nan 8.150 nan 0.000 0.477 297 K N -1.268 119.147 120.400 0.025 0.000 2.399 297 K HA 0.161 4.481 4.320 0.000 0.000 0.196 297 K C 2.158 178.766 176.600 0.014 0.000 1.103 297 K CA 0.967 57.265 56.287 0.019 0.000 0.986 297 K CB -0.547 31.979 32.500 0.044 0.000 0.952 297 K HN 0.668 nan 8.250 nan 0.000 0.541 298 G N 2.527 111.338 108.800 0.018 0.000 2.586 298 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 298 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 298 G C 1.475 176.412 174.900 0.062 0.000 1.216 298 G CA 1.210 46.336 45.100 0.042 0.000 0.786 298 G HN 0.253 nan 8.290 nan 0.000 0.583 299 L N 1.092 122.344 121.223 0.049 0.000 2.093 299 L HA 0.029 4.370 4.340 0.000 0.000 0.208 299 L C 2.293 179.200 176.870 0.062 0.000 1.085 299 L CA 1.899 56.772 54.840 0.056 0.000 0.755 299 L CB -0.663 41.428 42.059 0.053 0.000 0.904 299 L HN 0.138 nan 8.230 nan 0.000 0.435 300 N N -0.343 118.388 118.700 0.051 0.000 2.223 300 N HA -0.163 4.577 4.740 0.000 0.000 0.185 300 N C 1.902 177.427 175.510 0.025 0.000 1.016 300 N CA 1.568 54.650 53.050 0.053 0.000 0.863 300 N CB -0.218 38.292 38.487 0.039 0.000 0.983 300 N HN 0.419 nan 8.380 nan 0.000 0.429 301 L N 0.581 121.809 121.223 0.008 0.000 2.179 301 L HA 0.012 4.352 4.340 0.000 0.000 0.208 301 L C 2.396 179.301 176.870 0.058 0.000 1.096 301 L CA 0.448 55.265 54.840 -0.039 0.000 0.779 301 L CB -0.335 41.649 42.059 -0.126 0.000 0.922 301 L HN 0.078 nan 8.230 nan 0.000 0.443 302 A N 0.227 123.119 122.820 0.120 0.000 1.908 302 A HA -0.214 4.106 4.320 0.000 0.000 0.218 302 A C 2.513 180.143 177.584 0.076 0.000 1.181 302 A CA 1.770 53.873 52.037 0.111 0.000 0.627 302 A CB -0.620 18.427 19.000 0.078 0.000 0.818 302 A HN 0.409 nan 8.150 nan 0.000 0.445 303 A N 0.356 123.218 122.820 0.068 0.000 1.902 303 A HA -0.119 4.201 4.320 0.000 0.000 0.217 303 A C 2.515 180.132 177.584 0.055 0.000 1.181 303 A CA 2.478 54.572 52.037 0.094 0.000 0.623 303 A CB -0.995 18.093 19.000 0.147 0.000 0.818 303 A HN 0.984 nan 8.150 nan 0.000 0.443 304 S N -0.085 115.533 115.700 -0.137 0.000 2.406 304 S HA -0.138 4.332 4.470 0.000 0.000 0.228 304 S C 1.387 175.881 174.600 -0.178 0.000 1.020 304 S CA 1.240 59.158 58.200 -0.469 0.000 0.965 304 S CB -0.433 62.201 63.200 -0.944 0.000 0.798 304 S HN 0.489 nan 8.310 nan 0.000 0.488 305 D N 1.846 122.222 120.400 -0.039 0.000 2.097 305 D HA -0.030 4.610 4.640 0.000 0.000 0.195 305 D C 2.147 178.562 176.300 0.193 0.000 0.989 305 D CA 1.024 55.078 54.000 0.089 0.000 0.827 305 D CB -0.667 40.239 40.800 0.177 0.000 0.966 305 D HN 0.289 nan 8.370 nan 0.000 0.456 306 V N 0.552 120.550 119.914 0.140 0.000 2.343 306 V HA -0.230 3.890 4.120 0.000 0.000 0.247 306 V C 2.581 178.781 176.094 0.177 0.000 1.051 306 V CA 1.922 64.305 62.300 0.137 0.000 1.036 306 V CB -0.552 31.327 31.823 0.093 0.000 0.654 306 V HN 0.200 nan 8.190 nan 0.000 0.451 307 S N -0.625 115.186 115.700 0.186 0.000 2.368 307 S HA -0.229 4.241 4.470 0.000 0.000 0.225 307 S C 2.087 176.829 174.600 0.237 0.000 1.030 307 S CA 2.413 60.776 58.200 0.270 0.000 0.999 307 S CB -0.389 63.024 63.200 0.356 0.000 0.844 307 S HN 0.713 nan 8.310 nan 0.000 0.459 308 T N 2.640 117.292 114.554 0.164 0.000 2.708 308 T HA -0.055 4.295 4.350 0.000 0.000 0.266 308 T C 1.707 176.502 174.700 0.158 0.000 1.037 308 T CA 1.412 63.599 62.100 0.144 0.000 1.146 308 T CB -0.571 68.360 68.868 0.104 0.000 0.865 308 T HN 0.281 nan 8.240 nan 0.000 0.435 309 L N 0.643 121.989 121.223 0.205 0.000 2.012 309 L HA -0.069 4.272 4.340 0.000 0.000 0.210 309 L C 2.194 179.018 176.870 -0.076 0.000 1.073 309 L CA 1.715 56.516 54.840 -0.066 0.000 0.748 309 L CB -1.069 40.874 42.059 -0.193 0.000 0.891 309 L HN 0.354 nan 8.230 nan 0.000 0.431 310 Y N 0.534 120.798 120.300 -0.059 0.000 2.097 310 Y HA -0.292 4.259 4.550 0.000 0.000 0.282 310 Y C 2.694 178.573 175.900 -0.034 0.000 1.152 310 Y CA 2.133 60.209 58.100 -0.040 0.000 1.136 310 Y CB -0.482 37.981 38.460 0.006 0.000 0.975 310 Y HN 0.143 nan 8.280 nan 0.000 0.498 311 R N -0.075 120.229 120.500 -0.326 0.000 2.096 311 R HA -0.117 4.223 4.340 0.000 0.000 0.235 311 R C 2.363 178.505 176.300 -0.262 0.000 1.127 311 R CA 1.770 57.631 56.100 -0.398 0.000 0.968 311 R CB -0.405 29.794 30.300 -0.168 0.000 0.861 311 R HN 0.409 nan 8.270 nan 0.000 0.440 312 L N 0.146 121.255 121.223 -0.189 0.000 2.109 312 L HA -0.122 4.218 4.340 0.000 0.000 0.207 312 L C 2.180 178.892 176.870 -0.263 0.000 1.086 312 L CA 0.891 55.615 54.840 -0.193 0.000 0.760 312 L CB -0.273 41.679 42.059 -0.178 0.000 0.910 312 L HN 0.204 nan 8.230 nan 0.000 0.437 313 L N -0.633 120.415 121.223 -0.291 0.000 2.141 313 L HA -0.206 4.134 4.340 0.000 0.000 0.209 313 L C 2.489 179.319 176.870 -0.066 0.000 1.094 313 L CA 0.944 55.638 54.840 -0.243 0.000 0.763 313 L CB -0.242 41.731 42.059 -0.144 0.000 0.908 313 L HN 0.281 nan 8.230 nan 0.000 0.437 314 L N -0.281 120.856 121.223 -0.144 0.000 2.017 314 L HA -0.234 4.106 4.340 0.000 0.000 0.208 314 L C 2.671 179.501 176.870 -0.066 0.000 1.073 314 L CA 1.476 56.253 54.840 -0.106 0.000 0.745 314 L CB -0.233 41.646 42.059 -0.301 0.000 0.894 314 L HN 0.248 nan 8.230 nan 0.000 0.432 315 K N -0.441 119.889 120.400 -0.116 0.000 2.097 315 K HA -0.160 4.160 4.320 0.000 0.000 0.206 315 K C 2.060 178.614 176.600 -0.077 0.000 1.049 315 K CA 1.318 57.554 56.287 -0.085 0.000 0.933 315 K CB -0.176 32.269 32.500 -0.091 0.000 0.717 315 K HN 0.323 nan 8.250 nan 0.000 0.442 316 A N 0.553 123.293 122.820 -0.133 0.000 1.898 316 A HA -0.147 4.173 4.320 0.000 0.000 0.216 316 A C 1.837 179.319 177.584 -0.171 0.000 1.181 316 A CA 1.228 53.154 52.037 -0.185 0.000 0.620 316 A CB -0.521 18.281 19.000 -0.331 0.000 0.819 316 A HN 0.220 nan 8.150 nan 0.000 0.442 317 Y N -0.981 119.317 120.300 -0.003 0.000 2.231 317 Y HA 0.049 4.599 4.550 0.000 0.000 0.294 317 Y C 2.612 178.515 175.900 0.005 0.000 1.120 317 Y CA 1.531 59.644 58.100 0.022 0.000 1.141 317 Y CB -0.298 38.177 38.460 0.025 0.000 1.022 317 Y HN 0.241 nan 8.280 nan 0.000 0.523 318 R N 0.324 120.913 120.500 0.148 0.000 2.075 318 R HA -0.055 4.285 4.340 0.000 0.000 0.226 318 R C 1.310 177.633 176.300 0.038 0.000 1.114 318 R CA 1.524 57.669 56.100 0.074 0.000 0.972 318 R CB 0.025 30.348 30.300 0.039 0.000 0.869 318 R HN 0.334 nan 8.270 nan 0.000 0.437 319 E N -1.271 118.939 120.200 0.016 0.000 2.481 319 E HA 0.137 4.487 4.350 0.000 0.000 0.198 319 E C 0.334 176.933 176.600 -0.002 0.000 1.027 319 E CA 0.353 56.754 56.400 0.001 0.000 0.900 319 E CB 1.107 30.799 29.700 -0.013 0.000 0.993 319 E HN 0.560 nan 8.360 nan 0.000 0.482 320 G N 2.783 111.582 108.800 -0.001 0.000 2.225 320 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 320 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 320 G C 0.275 175.163 174.900 -0.021 0.000 1.024 320 G CA 0.122 45.217 45.100 -0.009 0.000 0.784 320 G HN 0.205 nan 8.290 nan 0.000 0.507 321 R N 0.280 120.759 120.500 -0.035 0.000 4.017 321 R HA 0.367 4.707 4.340 0.000 0.000 0.272 321 R C 1.918 178.188 176.300 -0.049 0.000 1.516 321 R CA 0.149 56.229 56.100 -0.034 0.000 1.519 321 R CB 0.327 30.608 30.300 -0.033 0.000 1.422 321 R HN 0.252 nan 8.270 nan 0.000 0.719 322 G N 1.861 110.636 108.800 -0.041 0.000 2.470 322 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 322 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 322 G C 1.424 176.322 174.900 -0.003 0.000 1.121 322 G CA 0.336 45.416 45.100 -0.032 0.000 0.766 322 G HN 0.486 nan 8.290 nan 0.000 0.553 323 E N 1.099 121.301 120.200 0.004 0.000 2.204 323 E HA -0.120 4.230 4.350 0.000 0.000 0.195 323 E C 2.277 178.887 176.600 0.018 0.000 0.990 323 E CA 0.547 56.958 56.400 0.018 0.000 0.821 323 E CB -0.626 29.082 29.700 0.013 0.000 0.750 323 E HN 0.481 nan 8.360 nan 0.000 0.477 324 L N 0.470 121.690 121.223 -0.005 0.000 2.265 324 L HA -0.096 4.245 4.340 0.000 0.000 0.215 324 L C 2.650 179.525 176.870 0.010 0.000 1.117 324 L CA 0.588 55.425 54.840 -0.005 0.000 0.782 324 L CB -0.471 41.570 42.059 -0.031 0.000 0.914 324 L HN 0.085 nan 8.230 nan 0.000 0.441 325 L N -0.350 120.871 121.223 -0.004 0.000 2.353 325 L HA -0.192 4.148 4.340 0.000 0.000 0.220 325 L C 2.272 179.262 176.870 0.200 0.000 1.133 325 L CA 0.982 55.841 54.840 0.031 0.000 0.798 325 L CB -0.422 41.623 42.059 -0.023 0.000 0.922 325 L HN 0.312 nan 8.230 nan 0.000 0.445 326 E N -0.115 120.170 120.200 0.143 0.000 2.338 326 E HA -0.147 4.203 4.350 0.000 0.000 0.197 326 E C 1.916 178.601 176.600 0.141 0.000 1.007 326 E CA 0.442 56.928 56.400 0.144 0.000 0.849 326 E CB 0.076 29.828 29.700 0.086 0.000 0.774 326 E HN 0.489 nan 8.360 nan 0.000 0.506 327 R N -0.409 120.166 120.500 0.125 0.000 2.297 327 R HA -0.026 4.314 4.340 0.000 0.000 0.197 327 R C 1.690 178.064 176.300 0.124 0.000 0.943 327 R CA 0.058 56.215 56.100 0.096 0.000 1.038 327 R CB -0.096 30.236 30.300 0.055 0.000 0.957 327 R HN 0.205 nan 8.270 nan 0.000 0.484 328 Y N 1.953 122.292 120.300 0.066 0.000 2.002 328 Y HA -0.377 4.173 4.550 0.000 0.000 0.268 328 Y C 2.267 178.211 175.900 0.073 0.000 1.177 328 Y CA 2.090 60.232 58.100 0.071 0.000 1.111 328 Y CB -0.493 38.061 38.460 0.156 0.000 0.952 328 Y HN -0.088 nan 8.280 nan 0.000 0.491 329 S N 0.372 116.074 115.700 0.004 0.000 2.359 329 S HA -0.266 4.204 4.470 0.000 0.000 0.224 329 S C 2.271 176.811 174.600 -0.100 0.000 1.035 329 S CA 1.316 59.455 58.200 -0.102 0.000 1.018 329 S CB -1.048 62.190 63.200 0.063 0.000 0.876 329 S HN 0.682 nan 8.310 nan 0.000 0.448 330 A N 1.403 124.204 122.820 -0.031 0.000 1.908 330 A HA -0.078 4.243 4.320 0.000 0.000 0.218 330 A C 2.096 179.647 177.584 -0.055 0.000 1.181 330 A CA 1.343 53.367 52.037 -0.022 0.000 0.627 330 A CB -0.744 18.258 19.000 0.003 0.000 0.818 330 A HN 0.494 nan 8.150 nan 0.000 0.445 331 I N -0.680 119.842 120.570 -0.079 0.000 2.179 331 I HA -0.316 3.854 4.170 0.000 0.000 0.242 331 I C 2.531 178.560 176.117 -0.147 0.000 1.088 331 I CA 1.275 62.521 61.300 -0.091 0.000 1.357 331 I CB -0.546 37.411 38.000 -0.071 0.000 1.051 331 I HN 0.383 nan 8.210 nan 0.000 0.409 332 C N 0.677 119.825 119.300 -0.254 0.000 2.446 332 C HA -0.101 4.359 4.460 0.000 0.000 0.277 332 C C 2.734 177.601 174.990 -0.205 0.000 1.275 332 C CA 0.401 59.252 59.018 -0.279 0.000 1.727 332 C CB -0.989 26.485 27.740 -0.442 0.000 2.010 332 C HN 0.451 nan 8.230 nan 0.000 0.486 333 L N 0.323 121.453 121.223 -0.155 0.000 2.127 333 L HA -0.171 4.170 4.340 0.000 0.000 0.211 333 L C 2.865 179.731 176.870 -0.007 0.000 1.089 333 L CA 1.374 56.160 54.840 -0.089 0.000 0.757 333 L CB -0.593 41.474 42.059 0.014 0.000 0.899 333 L HN 0.368 nan 8.230 nan 0.000 0.434 334 R N -0.408 120.081 120.500 -0.018 0.000 2.081 334 R HA -0.179 4.161 4.340 0.000 0.000 0.235 334 R C 2.441 178.733 176.300 -0.014 0.000 1.131 334 R CA 1.468 57.572 56.100 0.007 0.000 0.960 334 R CB -0.243 30.047 30.300 -0.015 0.000 0.856 334 R HN 0.284 nan 8.270 nan 0.000 0.436 335 R N 0.703 121.155 120.500 -0.080 0.000 2.073 335 R HA -0.026 4.314 4.340 0.000 0.000 0.229 335 R C 2.206 178.422 176.300 -0.140 0.000 1.120 335 R CA 0.990 57.028 56.100 -0.105 0.000 0.967 335 R CB -0.118 30.086 30.300 -0.160 0.000 0.862 335 R HN 0.129 nan 8.270 nan 0.000 0.436 336 I N -0.572 119.859 120.570 -0.232 0.000 2.163 336 I HA -0.317 3.853 4.170 0.000 0.000 0.243 336 I C 1.822 177.737 176.117 -0.336 0.000 1.085 336 I CA 1.631 62.694 61.300 -0.395 0.000 1.347 336 I CB -0.312 37.344 38.000 -0.574 0.000 1.044 336 I HN 0.328 nan 8.210 nan 0.000 0.408 337 W N 1.203 122.405 121.300 -0.162 0.000 2.363 337 W HA -0.173 4.487 4.660 0.000 0.000 0.296 337 W C 2.633 179.103 176.519 -0.082 0.000 1.212 337 W CA 0.867 58.125 57.345 -0.145 0.000 1.260 337 W CB -0.097 29.256 29.460 -0.179 0.000 1.131 337 W HN -0.037 nan 8.180 nan 0.000 0.530 338 K N -0.283 120.205 120.400 0.145 0.000 2.097 338 K HA -0.110 4.211 4.320 0.000 0.000 0.205 338 K C 2.193 178.869 176.600 0.127 0.000 1.050 338 K CA 1.345 57.700 56.287 0.112 0.000 0.938 338 K CB -0.415 32.115 32.500 0.050 0.000 0.718 338 K HN 0.094 nan 8.250 nan 0.000 0.442 339 A N 1.291 124.147 122.820 0.060 0.000 1.968 339 A HA -0.126 4.194 4.320 0.000 0.000 0.217 339 A C 1.848 179.519 177.584 0.145 0.000 1.169 339 A CA 1.120 53.217 52.037 0.099 0.000 0.638 339 A CB -0.154 18.839 19.000 -0.012 0.000 0.812 339 A HN 0.149 nan 8.150 nan 0.000 0.446 340 E N -0.203 120.036 120.200 0.064 0.000 2.077 340 E HA -0.193 4.157 4.350 0.000 0.000 0.193 340 E C 2.215 178.985 176.600 0.284 0.000 0.989 340 E CA 0.957 57.416 56.400 0.098 0.000 0.800 340 E CB -0.326 29.345 29.700 -0.048 0.000 0.746 340 E HN 0.622 nan 8.360 nan 0.000 0.452 341 R N 0.112 120.805 120.500 0.321 0.000 2.073 341 R HA -0.157 4.183 4.340 0.000 0.000 0.234 341 R C 2.338 178.985 176.300 0.580 0.000 1.134 341 R CA 1.168 57.521 56.100 0.422 0.000 0.952 341 R CB -0.437 30.037 30.300 0.290 0.000 0.850 341 R HN 0.117 nan 8.270 nan 0.000 0.433 342 F N 1.452 121.568 119.950 0.277 0.000 2.102 342 F HA -0.151 4.377 4.527 0.000 0.000 0.298 342 F C 2.251 178.225 175.800 0.290 0.000 1.105 342 F CA 1.919 60.067 58.000 0.247 0.000 1.239 342 F CB -0.525 38.553 39.000 0.130 0.000 0.991 342 F HN -0.035 nan 8.300 nan 0.000 0.474 343 S N -0.492 115.268 115.700 0.100 0.000 2.399 343 S HA -0.232 4.238 4.470 0.000 0.000 0.231 343 S C 1.586 176.196 174.600 0.017 0.000 1.022 343 S CA 1.199 59.367 58.200 -0.054 0.000 0.983 343 S CB -0.956 62.267 63.200 0.038 0.000 0.803 343 S HN 0.750 nan 8.310 nan 0.000 0.480 344 W N 0.999 122.325 121.300 0.044 0.000 2.409 344 W HA -0.077 4.584 4.660 0.000 0.000 0.299 344 W C 1.924 178.499 176.519 0.093 0.000 1.203 344 W CA 0.796 58.212 57.345 0.120 0.000 1.298 344 W CB -0.689 28.897 29.460 0.210 0.000 1.127 344 W HN 0.358 nan 8.180 nan 0.000 0.528 345 W N 1.180 122.256 121.300 -0.373 0.000 2.354 345 W HA -0.251 4.410 4.660 0.000 0.000 0.315 345 W C 2.374 178.573 176.519 -0.535 0.000 1.206 345 W CA 2.867 59.798 57.345 -0.691 0.000 1.290 345 W CB -0.715 28.563 29.460 -0.303 0.000 1.152 345 W HN -0.203 nan 8.180 nan 0.000 0.489 346 M N 0.109 119.471 119.600 -0.396 0.000 2.108 346 M HA -0.210 4.270 4.480 0.000 0.000 0.261 346 M C 1.823 177.856 176.300 -0.445 0.000 1.066 346 M CA 2.321 57.299 55.300 -0.538 0.000 1.107 346 M CB -1.825 30.474 32.600 -0.501 0.000 1.356 346 M HN 0.006 nan 8.290 nan 0.000 0.406 347 T N 0.783 115.139 114.554 -0.329 0.000 2.708 347 T HA -0.101 4.249 4.350 0.000 0.000 0.266 347 T C 1.951 176.642 174.700 -0.016 0.000 1.037 347 T CA 2.009 64.004 62.100 -0.174 0.000 1.146 347 T CB -0.361 68.261 68.868 -0.411 0.000 0.865 347 T HN 0.605 nan 8.240 nan 0.000 0.435 348 S N 1.845 117.387 115.700 -0.263 0.000 2.402 348 S HA -0.077 4.393 4.470 0.000 0.000 0.229 348 S C 2.241 176.688 174.600 -0.255 0.000 1.021 348 S CA 1.110 59.193 58.200 -0.194 0.000 0.974 348 S CB -0.811 62.009 63.200 -0.632 0.000 0.800 348 S HN 0.502 nan 8.310 nan 0.000 0.484 349 V N -1.308 118.260 119.914 -0.577 0.000 3.235 349 V HA 0.366 4.486 4.120 0.000 0.000 0.259 349 V C 1.844 177.744 176.094 -0.324 0.000 1.133 349 V CA 0.621 62.587 62.300 -0.556 0.000 1.128 349 V CB -0.785 30.451 31.823 -0.979 0.000 0.757 349 V HN 0.467 nan 8.190 nan 0.000 0.469 350 L N -0.788 120.287 121.223 -0.246 0.000 2.556 350 L HA 0.401 4.741 4.340 0.000 0.000 0.226 350 L C 0.817 177.561 176.870 -0.210 0.000 1.089 350 L CA 0.108 54.848 54.840 -0.167 0.000 0.864 350 L CB -0.107 41.851 42.059 -0.169 0.000 1.067 350 L HN 0.391 nan 8.230 nan 0.000 0.477 351 H N -0.623 118.351 119.070 -0.161 0.000 2.544 351 H HA 0.454 5.010 4.556 0.000 0.000 0.342 351 H C -0.224 174.987 175.328 -0.194 0.000 1.185 351 H CA -0.738 55.103 56.048 -0.345 0.000 1.264 351 H CB 0.864 30.066 29.762 -0.932 0.000 1.607 351 H HN -0.252 nan 8.280 nan 0.000 0.550 352 R N 1.726 122.122 120.500 -0.173 0.000 2.229 352 R HA 0.242 4.583 4.340 0.000 0.000 0.332 352 R C -1.124 175.144 176.300 -0.053 0.000 0.989 352 R CA -0.539 55.553 56.100 -0.013 0.000 0.842 352 R CB -0.229 30.066 30.300 -0.008 0.000 1.119 352 R HN 0.409 nan 8.270 nan 0.000 0.456 353 F N 4.381 124.410 119.950 0.133 0.000 2.385 353 F HA 0.372 4.899 4.527 0.000 0.000 0.336 353 F C -1.163 174.743 175.800 0.177 0.000 1.100 353 F CA -2.015 56.132 58.000 0.245 0.000 1.116 353 F CB 0.624 39.765 39.000 0.235 0.000 1.166 353 F HN 0.316 nan 8.300 nan 0.000 0.511 354 P HA 0.078 nan 4.420 nan 0.000 0.274 354 P C -0.741 176.685 177.300 0.210 0.000 1.231 354 P CA -0.124 63.111 63.100 0.225 0.000 0.790 354 P CB 0.756 32.572 31.700 0.193 0.000 0.951 355 D N -0.915 119.577 120.400 0.152 0.000 2.699 355 D HA -0.104 4.536 4.640 0.000 0.000 0.239 355 D C -0.187 176.190 176.300 0.128 0.000 1.136 355 D CA 1.145 55.220 54.000 0.125 0.000 0.668 355 D CB -2.020 38.846 40.800 0.110 0.000 1.060 355 D HN 0.555 nan 8.370 nan 0.000 0.429 356 T N -1.212 113.424 114.554 0.137 0.000 2.794 356 T HA 0.485 4.835 4.350 0.000 0.000 0.280 356 T C 0.251 175.012 174.700 0.101 0.000 0.987 356 T CA -1.112 61.060 62.100 0.120 0.000 0.993 356 T CB 2.561 71.510 68.868 0.135 0.000 0.939 356 T HN 0.075 nan 8.240 nan 0.000 0.449 357 D N 2.310 122.770 120.400 0.100 0.000 2.398 357 D HA 0.396 5.036 4.640 0.000 0.000 0.247 357 D C 1.574 177.938 176.300 0.107 0.000 1.227 357 D CA -0.485 53.577 54.000 0.103 0.000 0.980 357 D CB 0.217 41.084 40.800 0.111 0.000 1.106 357 D HN 0.544 nan 8.370 nan 0.000 0.493 358 A N -0.048 122.837 122.820 0.107 0.000 1.908 358 A HA -0.163 4.157 4.320 0.000 0.000 0.218 358 A C 1.983 179.633 177.584 0.109 0.000 1.181 358 A CA 1.470 53.564 52.037 0.094 0.000 0.627 358 A CB -1.190 17.864 19.000 0.091 0.000 0.818 358 A HN 0.594 nan 8.150 nan 0.000 0.445 359 F N 1.402 121.367 119.950 0.025 0.000 2.069 359 F HA -0.183 4.344 4.527 0.000 0.000 0.298 359 F C 2.617 178.430 175.800 0.022 0.000 1.113 359 F CA 2.017 60.031 58.000 0.023 0.000 1.214 359 F CB -0.432 38.581 39.000 0.021 0.000 0.978 359 F HN 0.207 nan 8.300 nan 0.000 0.474 360 S N 0.052 115.801 115.700 0.080 0.000 2.383 360 S HA -0.256 4.214 4.470 0.000 0.000 0.229 360 S C 1.851 176.401 174.600 -0.083 0.000 1.030 360 S CA 1.557 59.747 58.200 -0.017 0.000 1.002 360 S CB -0.483 62.753 63.200 0.061 0.000 0.829 360 S HN 0.548 nan 8.310 nan 0.000 0.467 361 Q N 0.285 120.064 119.800 -0.035 0.000 2.124 361 Q HA -0.006 4.335 4.340 0.000 0.000 0.202 361 Q C 2.393 178.351 176.000 -0.071 0.000 0.977 361 Q CA 0.748 56.534 55.803 -0.027 0.000 0.850 361 Q CB -0.106 28.638 28.738 0.011 0.000 0.901 361 Q HN 0.267 nan 8.270 nan 0.000 0.429 362 R N 0.451 120.877 120.500 -0.123 0.000 2.073 362 R HA -0.044 4.296 4.340 0.000 0.000 0.229 362 R C 2.166 178.350 176.300 -0.194 0.000 1.120 362 R CA 0.796 56.811 56.100 -0.141 0.000 0.967 362 R CB -0.303 29.899 30.300 -0.164 0.000 0.862 362 R HN 0.283 nan 8.270 nan 0.000 0.436 363 I N 1.234 121.606 120.570 -0.329 0.000 2.286 363 I HA -0.263 3.908 4.170 0.000 0.000 0.248 363 I C 2.522 178.558 176.117 -0.134 0.000 1.115 363 I CA 1.215 62.350 61.300 -0.275 0.000 1.392 363 I CB -1.048 36.739 38.000 -0.356 0.000 1.065 363 I HN 0.288 nan 8.210 nan 0.000 0.418 364 Q N 0.576 120.299 119.800 -0.129 0.000 2.084 364 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 364 Q C 2.268 178.203 176.000 -0.109 0.000 0.978 364 Q CA 1.848 57.579 55.803 -0.119 0.000 0.844 364 Q CB -0.052 28.629 28.738 -0.097 0.000 0.898 364 Q HN 0.549 nan 8.270 nan 0.000 0.426 365 Q N -0.699 119.062 119.800 -0.066 0.000 2.119 365 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 365 Q C 1.641 177.633 176.000 -0.013 0.000 0.972 365 Q CA 1.790 57.581 55.803 -0.020 0.000 0.847 365 Q CB 0.122 28.888 28.738 0.047 0.000 0.903 365 Q HN 0.380 nan 8.270 nan 0.000 0.433 366 T N 1.160 115.712 114.554 -0.004 0.000 2.867 366 T HA -0.088 4.262 4.350 0.000 0.000 0.268 366 T C 1.433 176.199 174.700 0.109 0.000 1.057 366 T CA 0.942 63.069 62.100 0.045 0.000 1.136 366 T CB -0.070 68.806 68.868 0.014 0.000 0.874 366 T HN 0.304 nan 8.240 nan 0.000 0.466 367 E N 1.165 121.428 120.200 0.105 0.000 2.058 367 E HA -0.074 4.277 4.350 0.000 0.000 0.194 367 E C 2.280 179.059 176.600 0.297 0.000 0.997 367 E CA 0.924 57.504 56.400 0.300 0.000 0.801 367 E CB -0.366 29.443 29.700 0.183 0.000 0.746 367 E HN 0.468 nan 8.360 nan 0.000 0.450 368 L N 0.778 121.963 121.223 -0.064 0.000 2.027 368 L HA -0.186 4.155 4.340 0.000 0.000 0.206 368 L C 2.472 179.204 176.870 -0.230 0.000 1.074 368 L CA 1.222 55.857 54.840 -0.342 0.000 0.745 368 L CB -0.409 41.020 42.059 -1.050 0.000 0.898 368 L HN 0.100 nan 8.230 nan 0.000 0.433 369 E N -0.746 119.394 120.200 -0.100 0.000 2.058 369 E HA -0.295 4.056 4.350 0.000 0.000 0.194 369 E C 2.025 178.702 176.600 0.128 0.000 0.997 369 E CA 1.857 58.341 56.400 0.141 0.000 0.801 369 E CB -0.244 29.573 29.700 0.196 0.000 0.746 369 E HN 0.430 nan 8.360 nan 0.000 0.450 370 Y N 0.213 120.541 120.300 0.046 0.000 2.133 370 Y HA -0.264 4.287 4.550 0.000 0.000 0.287 370 Y C 1.900 177.766 175.900 -0.057 0.000 1.134 370 Y CA 1.563 59.646 58.100 -0.028 0.000 1.133 370 Y CB -0.624 37.775 38.460 -0.103 0.000 0.987 370 Y HN 0.023 nan 8.280 nan 0.000 0.502 371 Y N 0.080 120.262 120.300 -0.196 0.000 2.274 371 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 371 Y C 2.141 177.935 175.900 -0.175 0.000 1.145 371 Y CA 1.592 59.548 58.100 -0.240 0.000 1.203 371 Y CB -0.326 38.193 38.460 0.098 0.000 0.984 371 Y HN 0.135 nan 8.280 nan 0.000 0.533 372 L N -1.610 119.641 121.223 0.045 0.000 2.591 372 L HA 0.130 4.470 4.340 0.000 0.000 0.228 372 L C 2.074 178.954 176.870 0.016 0.000 1.133 372 L CA 0.688 55.562 54.840 0.056 0.000 0.880 372 L CB -0.208 41.925 42.059 0.123 0.000 1.033 372 L HN 0.218 nan 8.230 nan 0.000 0.450 373 G N -1.474 107.288 108.800 -0.064 0.000 2.944 373 G HA2 -0.009 3.952 3.960 0.000 0.000 0.220 373 G HA3 -0.009 3.952 3.960 0.000 0.000 0.220 373 G C 0.463 175.293 174.900 -0.118 0.000 1.100 373 G CA 0.090 45.160 45.100 -0.050 0.000 0.780 373 G HN 0.176 nan 8.290 nan 0.000 0.539 374 S N -0.110 115.428 115.700 -0.270 0.000 2.525 374 S HA 0.360 4.830 4.470 0.000 0.000 0.290 374 S C 1.002 175.496 174.600 -0.177 0.000 1.152 374 S CA -0.448 57.592 58.200 -0.267 0.000 1.072 374 S CB 1.592 64.457 63.200 -0.559 0.000 1.027 374 S HN 0.109 nan 8.310 nan 0.000 0.500 375 E N 3.095 123.238 120.200 -0.095 0.000 2.106 375 E HA -0.082 4.268 4.350 0.000 0.000 0.192 375 E C 2.151 178.718 176.600 -0.056 0.000 0.984 375 E CA 1.349 57.715 56.400 -0.056 0.000 0.806 375 E CB -0.465 29.218 29.700 -0.028 0.000 0.750 375 E HN 0.775 nan 8.360 nan 0.000 0.458 376 A N 1.037 123.819 122.820 -0.063 0.000 1.898 376 A HA -0.061 4.259 4.320 0.000 0.000 0.216 376 A C 2.462 180.012 177.584 -0.058 0.000 1.181 376 A CA 1.810 53.824 52.037 -0.039 0.000 0.620 376 A CB -0.967 18.027 19.000 -0.010 0.000 0.819 376 A HN 0.329 nan 8.150 nan 0.000 0.442 377 G N -0.118 108.572 108.800 -0.182 0.000 2.421 377 G HA2 -0.157 3.804 3.960 0.000 0.000 0.216 377 G HA3 -0.157 3.804 3.960 0.000 0.000 0.216 377 G C 1.554 176.475 174.900 0.034 0.000 1.171 377 G CA 1.035 46.018 45.100 -0.194 0.000 0.775 377 G HN 0.423 nan 8.290 nan 0.000 0.543 378 L N 0.739 121.944 121.223 -0.028 0.000 2.083 378 L HA -0.054 4.286 4.340 0.000 0.000 0.209 378 L C 3.392 180.273 176.870 0.019 0.000 1.083 378 L CA 0.998 55.848 54.840 0.018 0.000 0.752 378 L CB -0.340 41.718 42.059 -0.002 0.000 0.899 378 L HN 0.303 nan 8.230 nan 0.000 0.433 379 A N 0.079 122.900 122.820 0.002 0.000 1.933 379 A HA -0.222 4.098 4.320 0.000 0.000 0.218 379 A C 2.459 180.036 177.584 -0.012 0.000 1.175 379 A CA 2.196 54.231 52.037 -0.003 0.000 0.628 379 A CB -0.965 18.031 19.000 -0.006 0.000 0.814 379 A HN 0.536 nan 8.150 nan 0.000 0.444 380 T N -1.454 113.100 114.554 0.001 0.000 2.821 380 T HA -0.071 4.279 4.350 0.000 0.000 0.267 380 T C 1.819 176.462 174.700 -0.094 0.000 1.046 380 T CA 1.447 63.526 62.100 -0.036 0.000 1.139 380 T CB -0.573 68.299 68.868 0.006 0.000 0.871 380 T HN 0.364 nan 8.240 nan 0.000 0.454 381 I N 1.937 122.488 120.570 -0.032 0.000 2.163 381 I HA -0.029 4.141 4.170 0.000 0.000 0.240 381 I C 3.280 179.397 176.117 -0.001 0.000 1.081 381 I CA 1.095 62.418 61.300 0.039 0.000 1.353 381 I CB -0.748 37.336 38.000 0.140 0.000 1.054 381 I HN 0.329 nan 8.210 nan 0.000 0.407 382 A N 1.566 124.393 122.820 0.012 0.000 1.865 382 A HA -0.282 4.038 4.320 0.000 0.000 0.217 382 A C 2.257 179.839 177.584 -0.004 0.000 1.191 382 A CA 2.284 54.338 52.037 0.028 0.000 0.623 382 A CB -0.937 18.078 19.000 0.025 0.000 0.826 382 A HN 0.664 nan 8.150 nan 0.000 0.444 383 E N -0.789 119.377 120.200 -0.056 0.000 2.204 383 E HA -0.188 4.162 4.350 0.000 0.000 0.194 383 E C 1.619 178.120 176.600 -0.163 0.000 0.989 383 E CA 1.216 57.570 56.400 -0.076 0.000 0.824 383 E CB -0.383 29.278 29.700 -0.065 0.000 0.756 383 E HN 0.587 nan 8.360 nan 0.000 0.477 384 N N -0.229 118.270 118.700 -0.334 0.000 2.250 384 N HA -0.113 4.627 4.740 0.000 0.000 0.181 384 N C 1.533 176.637 175.510 -0.677 0.000 1.017 384 N CA 0.923 53.569 53.050 -0.673 0.000 0.866 384 N CB -0.189 37.493 38.487 -1.341 0.000 0.985 384 N HN 0.249 nan 8.380 nan 0.000 0.429 385 Y N 2.063 122.038 120.300 -0.541 0.000 2.200 385 Y HA -0.161 4.390 4.550 0.000 0.000 0.290 385 Y C 2.395 178.284 175.900 -0.019 0.000 1.137 385 Y CA 1.215 59.239 58.100 -0.127 0.000 1.163 385 Y CB -0.210 38.294 38.460 0.074 0.000 0.988 385 Y HN -0.105 nan 8.280 nan 0.000 0.518 386 V N -1.927 118.044 119.914 0.095 0.000 2.809 386 V HA 0.273 4.394 4.120 0.000 0.000 0.256 386 V C 0.883 176.974 176.094 -0.006 0.000 1.080 386 V CA 0.874 63.215 62.300 0.068 0.000 1.102 386 V CB -1.194 30.677 31.823 0.079 0.000 0.705 386 V HN 0.630 nan 8.190 nan 0.000 0.475 387 G N 0.149 108.917 108.800 -0.053 0.000 3.226 387 G HA2 0.082 4.043 3.960 0.000 0.000 0.685 387 G HA3 0.082 4.043 3.960 0.000 0.000 0.685 387 G C -1.145 173.749 174.900 -0.010 0.000 1.207 387 G CA -0.464 44.617 45.100 -0.031 0.000 0.877 387 G HN 0.348 nan 8.290 nan 0.000 0.585 388 L N 4.161 125.372 121.223 -0.020 0.000 2.439 388 L HA 0.479 4.819 4.340 0.000 0.000 0.269 388 L C -0.804 176.110 176.870 0.073 0.000 1.179 388 L CA -1.630 53.209 54.840 -0.001 0.000 0.828 388 L CB 0.059 42.103 42.059 -0.024 0.000 1.106 388 L HN 0.558 nan 8.230 nan 0.000 0.467 389 P HA -0.059 nan 4.420 nan 0.000 0.268 389 P C -1.060 176.372 177.300 0.220 0.000 1.208 389 P CA -0.043 63.130 63.100 0.121 0.000 0.777 389 P CB 0.198 31.933 31.700 0.058 0.000 0.875 390 Y N 0.765 121.060 120.300 -0.009 0.000 2.346 390 Y HA 0.106 4.657 4.550 0.000 0.000 0.330 390 Y C 1.581 177.477 175.900 -0.006 0.000 1.178 390 Y CA -0.504 57.593 58.100 -0.006 0.000 1.331 390 Y CB 0.312 38.776 38.460 0.007 0.000 1.253 390 Y HN 0.453 nan 8.280 nan 0.000 0.529 391 E N 0.000 120.271 120.200 0.119 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.439 56.400 0.065 0.000 0.976 391 E CB 0.000 29.712 29.700 0.019 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440