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 2jkc_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKPIKNIVIV GGGTAGWMAA SYLVRALQQQ ANITLIESAA IPRIGVGEAT DATA SEQUENCE IPSLQKVFFD FLGIPEREWM PQVNGAFKAA IKFVNWRKSP DPSRDDHFYH DATA SEQUENCE LFGNVPNCDG VPLTHYWLRK REQGFQQPME YACYPQPGAL DGKLAPCLSD DATA SEQUENCE GTRQMSHAWH FDAHLVADFL KRWAVERGVN RVVDEVVDVR LNNRGYISNL DATA SEQUENCE LTKEGRTLEA DLFIDCSGMR GLLINQALKE PFIDMSDYLL CDSAVASAVP DATA SEQUENCE NDDARDGVEP YTSSIAMNSG WTWKIPMLGR FGSGYVFSSH FTSRDQATAD DATA SEQUENCE FLKLWGLSDN QPLNQIKFRV GRNKRAWVNN CVSIGLSSCF LEPLDSTGIY DATA SEQUENCE FIYAALYQLV KHFPDTSFDP RLSDAFNAEI VHMFDDCRDF VQAHYFTTSR DATA SEQUENCE DDTPFWLANR HDLRLSDAIK EKVQRYKAGL PLTTTSFDDS TYYETFDYEF DATA SEQUENCE KNFWLNGNYY CIFAGLGMLP DRSLPLLQHR PESIEKAEAM FASIRREAER DATA SEQUENCE LRTSLPTNYD YLRSLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.504 175.510 -0.011 0.000 1.280 2 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 2 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 3 K N 1.913 122.307 120.400 -0.010 0.000 2.401 3 K HA 0.261 3.359 4.320 -2.036 0.000 0.278 3 K C -2.224 174.369 176.600 -0.013 0.000 1.018 3 K CA -0.820 55.463 56.287 -0.006 0.000 0.981 3 K CB 0.434 32.933 32.500 -0.001 0.000 0.933 3 K HN 0.254 nan 8.250 nan 0.000 0.477 4 P HA 0.050 nan 4.420 nan 0.000 0.274 4 P C -0.154 177.153 177.300 0.012 0.000 1.256 4 P CA -0.464 62.644 63.100 0.013 0.000 0.795 4 P CB 0.413 32.133 31.700 0.034 0.000 1.038 5 I N 1.827 122.420 120.570 0.038 0.000 2.581 5 I HA -0.000 2.948 4.170 -2.036 0.000 0.285 5 I C 1.481 177.637 176.117 0.065 0.000 1.129 5 I CA 0.671 61.994 61.300 0.039 0.000 1.397 5 I CB 0.124 38.164 38.000 0.068 0.000 1.399 5 I HN 0.493 nan 8.210 nan 0.000 0.537 6 K N 6.338 126.754 120.400 0.027 0.000 2.225 6 K HA 0.176 3.274 4.320 -2.036 0.000 0.204 6 K C 0.268 176.869 176.600 0.001 0.000 1.047 6 K CA 0.972 57.268 56.287 0.016 0.000 0.970 6 K CB 0.408 32.911 32.500 0.005 0.000 0.939 6 K HN 0.506 nan 8.250 nan 0.000 0.472 7 N N 1.129 119.815 118.700 -0.024 0.000 2.408 7 N HA 0.274 3.792 4.740 -2.036 0.000 0.280 7 N C -0.865 174.576 175.510 -0.114 0.000 1.002 7 N CA -0.264 52.751 53.050 -0.060 0.000 0.907 7 N CB 1.803 40.249 38.487 -0.069 0.000 1.161 7 N HN 0.099 nan 8.380 nan 0.000 0.488 8 I N 1.578 122.087 120.570 -0.101 0.000 2.436 8 I HA 0.331 3.279 4.170 -2.036 0.000 0.289 8 I C -0.465 175.566 176.117 -0.143 0.000 1.010 8 I CA -0.963 60.259 61.300 -0.130 0.000 1.098 8 I CB 2.174 40.154 38.000 -0.032 0.000 1.266 8 I HN -0.012 nan 8.210 nan 0.000 0.434 9 V N 7.261 127.045 119.914 -0.216 0.000 2.448 9 V HA 0.481 3.379 4.120 -2.036 0.000 0.295 9 V C -0.090 175.988 176.094 -0.027 0.000 1.025 9 V CA -0.453 61.787 62.300 -0.100 0.000 0.859 9 V CB 2.034 33.829 31.823 -0.046 0.000 0.988 9 V HN 0.470 nan 8.190 nan 0.000 0.431 10 I N 5.048 125.593 120.570 -0.041 0.000 2.354 10 I HA 0.449 3.397 4.170 -2.036 0.000 0.292 10 I C -0.446 175.636 176.117 -0.058 0.000 0.989 10 I CA -0.767 60.498 61.300 -0.058 0.000 1.188 10 I CB 1.975 39.894 38.000 -0.136 0.000 1.342 10 I HN 0.251 nan 8.210 nan 0.000 0.457 11 V N 5.317 125.216 119.914 -0.026 0.000 2.370 11 V HA 0.847 3.746 4.120 -2.036 0.000 0.279 11 V C 0.374 176.429 176.094 -0.066 0.000 1.029 11 V CA -0.354 61.926 62.300 -0.033 0.000 0.870 11 V CB 0.846 32.669 31.823 -0.000 0.000 0.984 11 V HN 1.050 nan 8.190 nan 0.000 0.451 12 G N 3.391 112.138 108.800 -0.088 0.000 3.101 12 G HA2 0.300 3.038 3.960 -2.036 0.000 0.672 12 G HA3 0.300 3.038 3.960 -2.036 0.000 0.672 12 G C 0.024 174.820 174.900 -0.173 0.000 1.331 12 G CA -0.402 44.647 45.100 -0.085 0.000 0.925 12 G HN 1.159 nan 8.290 nan 0.000 0.596 13 G N 0.384 109.145 108.800 -0.066 0.000 3.899 13 G HA2 0.652 3.391 3.960 -2.036 0.000 0.293 13 G HA3 0.652 3.391 3.960 -2.036 0.000 0.293 13 G C 0.939 175.978 174.900 0.232 0.000 1.054 13 G CA 1.014 46.112 45.100 -0.004 0.000 0.846 13 G HN 1.278 nan 8.290 nan 0.000 0.525 14 G N -0.050 108.825 108.800 0.126 0.000 2.489 14 G HA2 0.298 3.036 3.960 -2.036 0.000 0.271 14 G HA3 0.298 3.036 3.960 -2.036 0.000 0.271 14 G C 1.175 176.193 174.900 0.197 0.000 1.427 14 G CA 0.602 45.800 45.100 0.164 0.000 1.057 14 G HN 0.055 nan 8.290 nan 0.000 0.532 15 T N 0.665 115.298 114.554 0.131 0.000 2.788 15 T HA -0.054 3.074 4.350 -2.036 0.000 0.268 15 T C 2.740 177.476 174.700 0.060 0.000 1.044 15 T CA 1.780 63.943 62.100 0.103 0.000 1.139 15 T CB -0.391 68.510 68.868 0.054 0.000 0.867 15 T HN 0.572 nan 8.240 nan 0.000 0.454 16 A N 1.501 124.340 122.820 0.030 0.000 1.858 16 A HA 0.127 3.226 4.320 -2.036 0.000 0.216 16 A C 2.651 180.220 177.584 -0.025 0.000 1.190 16 A CA 1.871 53.904 52.037 -0.006 0.000 0.617 16 A CB -1.465 17.537 19.000 0.002 0.000 0.827 16 A HN 0.492 nan 8.150 nan 0.000 0.443 17 G N -1.456 107.299 108.800 -0.076 0.000 2.476 17 G HA2 -0.290 2.448 3.960 -2.036 0.000 0.218 17 G HA3 -0.290 2.448 3.960 -2.036 0.000 0.218 17 G C 1.427 176.148 174.900 -0.298 0.000 1.164 17 G CA 1.081 46.034 45.100 -0.244 0.000 0.768 17 G HN 0.682 nan 8.290 nan 0.000 0.560 18 W N 0.091 121.434 121.300 0.072 0.000 2.518 18 W HA 0.273 3.711 4.660 -2.037 0.000 0.273 18 W C 2.909 179.512 176.519 0.141 0.000 1.247 18 W CA -0.004 57.404 57.345 0.104 0.000 1.288 18 W CB -0.089 29.431 29.460 0.100 0.000 1.107 18 W HN 0.079 nan 8.180 nan 0.000 0.586 19 M N 0.052 119.802 119.600 0.251 0.000 2.080 19 M HA -0.210 3.048 4.480 -2.036 0.000 0.260 19 M C 2.434 178.913 176.300 0.298 0.000 1.068 19 M CA 2.051 57.472 55.300 0.203 0.000 1.109 19 M CB -0.896 31.595 32.600 -0.183 0.000 1.342 19 M HN 0.084 nan 8.290 nan 0.000 0.405 20 A N 0.341 123.250 122.820 0.149 0.000 1.877 20 A HA -0.083 3.016 4.320 -2.036 0.000 0.216 20 A C 2.359 180.059 177.584 0.194 0.000 1.186 20 A CA 2.033 54.153 52.037 0.138 0.000 0.620 20 A CB -1.012 18.005 19.000 0.029 0.000 0.822 20 A HN 0.511 nan 8.150 nan 0.000 0.443 21 A N -0.476 122.433 122.820 0.149 0.000 1.865 21 A HA -0.102 2.996 4.320 -2.036 0.000 0.217 21 A C 2.470 180.247 177.584 0.322 0.000 1.191 21 A CA 2.230 54.375 52.037 0.180 0.000 0.623 21 A CB -1.046 18.023 19.000 0.115 0.000 0.826 21 A HN 0.471 nan 8.150 nan 0.000 0.444 22 S N -1.703 114.254 115.700 0.428 0.000 2.353 22 S HA -0.213 3.035 4.470 -2.036 0.000 0.222 22 S C 1.881 176.681 174.600 0.334 0.000 1.035 22 S CA 1.705 60.179 58.200 0.456 0.000 1.025 22 S CB -0.645 62.715 63.200 0.267 0.000 0.902 22 S HN 0.644 nan 8.310 nan 0.000 0.440 23 Y N 1.883 122.315 120.300 0.220 0.000 2.181 23 Y HA -0.082 3.245 4.550 -2.039 0.000 0.288 23 Y C 1.974 178.018 175.900 0.240 0.000 1.146 23 Y CA 1.341 59.580 58.100 0.233 0.000 1.164 23 Y CB -0.234 38.375 38.460 0.248 0.000 0.982 23 Y HN 0.150 nan 8.280 nan 0.000 0.515 24 L N -1.868 119.548 121.223 0.321 0.000 2.109 24 L HA -0.165 2.954 4.340 -2.036 0.000 0.207 24 L C 2.344 179.270 176.870 0.092 0.000 1.086 24 L CA 0.535 55.481 54.840 0.176 0.000 0.760 24 L CB -0.737 41.418 42.059 0.160 0.000 0.910 24 L HN 0.036 nan 8.230 nan 0.000 0.437 25 V N 0.359 120.356 119.914 0.138 0.000 2.324 25 V HA -0.333 2.565 4.120 -2.036 0.000 0.250 25 V C 2.813 178.930 176.094 0.040 0.000 1.060 25 V CA 2.078 64.434 62.300 0.094 0.000 1.042 25 V CB -0.439 31.477 31.823 0.155 0.000 0.650 25 V HN 0.419 nan 8.190 nan 0.000 0.450 26 R N 0.226 120.761 120.500 0.059 0.000 2.075 26 R HA 0.053 3.171 4.340 -2.036 0.000 0.226 26 R C 2.105 178.279 176.300 -0.211 0.000 1.114 26 R CA 1.727 57.754 56.100 -0.121 0.000 0.972 26 R CB -0.768 29.354 30.300 -0.297 0.000 0.869 26 R HN 0.441 nan 8.270 nan 0.000 0.437 27 A N 0.046 122.819 122.820 -0.078 0.000 1.968 27 A HA 0.071 3.169 4.320 -2.036 0.000 0.217 27 A C 1.602 179.109 177.584 -0.129 0.000 1.169 27 A CA 0.887 52.913 52.037 -0.018 0.000 0.638 27 A CB -0.234 18.791 19.000 0.041 0.000 0.812 27 A HN 0.308 nan 8.150 nan 0.000 0.446 28 L N -0.276 120.860 121.223 -0.145 0.000 2.728 28 L HA 0.099 3.217 4.340 -2.036 0.000 0.235 28 L C 0.016 176.818 176.870 -0.113 0.000 1.197 28 L CA -0.294 54.442 54.840 -0.173 0.000 0.992 28 L CB -0.144 41.804 42.059 -0.185 0.000 1.263 28 L HN 0.313 nan 8.230 nan 0.000 0.484 29 Q N 0.808 120.542 119.800 -0.109 0.000 2.411 29 Q HA -0.301 2.817 4.340 -2.036 0.000 0.305 29 Q C 0.538 176.490 176.000 -0.081 0.000 1.273 29 Q CA 0.872 56.616 55.803 -0.098 0.000 0.895 29 Q CB -1.826 26.859 28.738 -0.089 0.000 1.198 29 Q HN 0.755 nan 8.270 nan 0.000 0.470 30 Q N -2.360 117.396 119.800 -0.074 0.000 2.377 30 Q HA -0.307 2.811 4.340 -2.036 0.000 0.234 30 Q C 0.043 176.014 176.000 -0.049 0.000 0.847 30 Q CA 1.577 57.343 55.803 -0.062 0.000 1.280 30 Q CB -1.177 27.516 28.738 -0.075 0.000 1.717 30 Q HN 0.632 nan 8.270 nan 0.000 0.579 31 Q N -0.326 119.444 119.800 -0.050 0.000 2.404 31 Q HA 0.390 3.508 4.340 -2.036 0.000 0.272 31 Q C -0.204 175.783 176.000 -0.023 0.000 0.939 31 Q CA 0.375 56.156 55.803 -0.037 0.000 0.945 31 Q CB 0.529 29.242 28.738 -0.040 0.000 1.195 31 Q HN 0.388 nan 8.270 nan 0.000 0.415 32 A N 1.016 123.825 122.820 -0.019 0.000 2.513 32 A HA 0.391 3.490 4.320 -2.036 0.000 0.296 32 A C -1.285 176.295 177.584 -0.007 0.000 1.052 32 A CA -1.056 50.979 52.037 -0.004 0.000 0.714 32 A CB 1.011 20.015 19.000 0.005 0.000 1.279 32 A HN 0.216 nan 8.150 nan 0.000 0.397 33 N N 2.188 120.883 118.700 -0.007 0.000 2.406 33 N HA 0.394 3.912 4.740 -2.036 0.000 0.251 33 N C -0.789 174.714 175.510 -0.012 0.000 1.069 33 N CA 0.287 53.331 53.050 -0.011 0.000 0.947 33 N CB 0.793 39.272 38.487 -0.014 0.000 1.111 33 N HN 0.585 nan 8.380 nan 0.000 0.497 34 I N 1.358 121.926 120.570 -0.004 0.000 2.378 34 I HA 0.243 3.191 4.170 -2.036 0.000 0.291 34 I C 0.011 176.127 176.117 -0.002 0.000 0.992 34 I CA -0.442 60.857 61.300 -0.003 0.000 1.154 34 I CB 1.622 39.635 38.000 0.021 0.000 1.315 34 I HN 0.136 nan 8.210 nan 0.000 0.448 35 T N 7.170 121.712 114.554 -0.021 0.000 2.812 35 T HA 0.491 3.619 4.350 -2.036 0.000 0.282 35 T C -0.612 174.059 174.700 -0.049 0.000 0.990 35 T CA -0.410 61.682 62.100 -0.015 0.000 0.960 35 T CB 1.624 70.487 68.868 -0.007 0.000 0.948 35 T HN 0.354 nan 8.240 nan 0.000 0.438 36 L N 4.801 125.980 121.223 -0.074 0.000 2.296 36 L HA 0.727 3.845 4.340 -2.036 0.000 0.286 36 L C -0.861 175.957 176.870 -0.087 0.000 1.023 36 L CA -0.941 53.793 54.840 -0.176 0.000 0.812 36 L CB 0.953 42.717 42.059 -0.492 0.000 1.223 36 L HN 0.678 nan 8.230 nan 0.000 0.421 37 I N 4.781 125.312 120.570 -0.066 0.000 2.404 37 I HA 0.418 3.367 4.170 -2.036 0.000 0.293 37 I C -1.019 175.087 176.117 -0.018 0.000 0.992 37 I CA -0.094 61.199 61.300 -0.012 0.000 1.149 37 I CB 1.320 39.328 38.000 0.015 0.000 1.315 37 I HN 0.774 nan 8.210 nan 0.000 0.446 38 E N 4.607 124.824 120.200 0.028 0.000 2.292 38 E HA 0.356 3.484 4.350 -2.036 0.000 0.272 38 E C -1.431 175.206 176.600 0.062 0.000 0.881 38 E CA -0.902 55.527 56.400 0.048 0.000 0.754 38 E CB 1.774 31.535 29.700 0.102 0.000 1.201 38 E HN 0.400 nan 8.360 nan 0.000 0.425 39 S N 1.515 117.246 115.700 0.051 0.000 2.513 39 S HA 0.438 3.686 4.470 -2.036 0.000 0.276 39 S C 0.794 175.428 174.600 0.056 0.000 1.254 39 S CA 0.099 58.326 58.200 0.046 0.000 1.053 39 S CB 0.994 64.213 63.200 0.032 0.000 0.958 39 S HN 0.675 nan 8.310 nan 0.000 0.491 40 A N 4.462 127.312 122.820 0.051 0.000 2.066 40 A HA 0.267 3.366 4.320 -2.036 0.000 0.218 40 A C 2.046 179.654 177.584 0.040 0.000 1.157 40 A CA 1.238 53.305 52.037 0.049 0.000 0.670 40 A CB -0.723 18.302 19.000 0.042 0.000 0.804 40 A HN 1.100 nan 8.150 nan 0.000 0.453 41 A N -0.758 122.082 122.820 0.034 0.000 2.178 41 A HA 0.402 3.501 4.320 -2.036 0.000 0.211 41 A C 0.714 178.315 177.584 0.030 0.000 1.157 41 A CA 0.200 52.254 52.037 0.027 0.000 0.780 41 A CB -0.187 18.825 19.000 0.020 0.000 0.828 41 A HN 0.396 nan 8.150 nan 0.000 0.476 42 I N 1.831 122.423 120.570 0.036 0.000 2.359 42 I HA 0.283 3.231 4.170 -2.036 0.000 0.284 42 I C -2.506 173.646 176.117 0.057 0.000 1.018 42 I CA -2.090 59.233 61.300 0.038 0.000 1.173 42 I CB 1.623 39.640 38.000 0.029 0.000 1.326 42 I HN 0.022 nan 8.210 nan 0.000 0.462 43 P HA 0.303 nan 4.420 nan 0.000 0.274 43 P C -0.353 177.014 177.300 0.112 0.000 1.237 43 P CA -0.589 62.568 63.100 0.094 0.000 0.793 43 P CB 0.579 32.333 31.700 0.090 0.000 0.977 44 R N 0.709 121.308 120.500 0.165 0.000 2.827 44 R HA 0.067 3.185 4.340 -2.036 0.000 0.269 44 R C 1.364 177.737 176.300 0.123 0.000 1.048 44 R CA -0.509 55.683 56.100 0.153 0.000 1.173 44 R CB -0.118 30.304 30.300 0.202 0.000 1.070 44 R HN 0.421 nan 8.270 nan 0.000 0.498 45 I N 0.846 121.462 120.570 0.076 0.000 2.361 45 I HA -0.135 2.813 4.170 -2.036 0.000 0.251 45 I C 1.375 177.537 176.117 0.075 0.000 1.133 45 I CA 2.377 63.714 61.300 0.062 0.000 1.413 45 I CB -0.241 37.784 38.000 0.041 0.000 1.073 45 I HN 1.018 nan 8.210 nan 0.000 0.424 46 G N -0.486 108.328 108.800 0.023 0.000 2.194 46 G HA2 -0.180 2.558 3.960 -2.036 0.000 0.236 46 G HA3 -0.180 2.558 3.960 -2.036 0.000 0.236 46 G C 0.408 175.306 174.900 -0.002 0.000 0.987 46 G CA 0.344 45.443 45.100 -0.002 0.000 0.635 46 G HN 0.934 nan 8.290 nan 0.000 0.520 47 V N -3.519 116.415 119.914 0.033 0.000 3.156 47 V HA 1.022 3.920 4.120 -2.036 0.000 0.311 47 V C 0.754 176.864 176.094 0.026 0.000 1.208 47 V CA -0.528 61.816 62.300 0.074 0.000 1.063 47 V CB 1.401 33.311 31.823 0.145 0.000 1.098 47 V HN 2.178 nan 8.190 nan 0.000 0.452 48 G N 0.563 109.347 108.800 -0.027 0.000 2.788 48 G HA2 -0.039 2.699 3.960 -2.036 0.000 0.301 48 G HA3 -0.039 2.699 3.960 -2.036 0.000 0.301 48 G C -0.435 174.513 174.900 0.080 0.000 1.000 48 G CA 0.175 45.271 45.100 -0.007 0.000 1.267 48 G HN 1.014 nan 8.290 nan 0.000 0.578 49 E N -0.545 119.618 120.200 -0.063 0.000 2.676 49 E HA 0.449 3.577 4.350 -2.036 0.000 0.225 49 E C 0.837 177.243 176.600 -0.324 0.000 0.944 49 E CA 0.419 56.754 56.400 -0.107 0.000 1.156 49 E CB 1.291 31.014 29.700 0.038 0.000 1.117 49 E HN 1.065 nan 8.360 nan 0.000 0.523 50 A N 1.347 124.037 122.820 -0.217 0.000 2.386 50 A HA 0.713 3.811 4.320 -2.036 0.000 0.311 50 A C -0.028 177.555 177.584 -0.002 0.000 1.068 50 A CA -0.441 51.580 52.037 -0.026 0.000 0.743 50 A CB 1.272 20.296 19.000 0.040 0.000 1.258 50 A HN 0.062 nan 8.150 nan 0.000 0.429 51 T N -1.188 113.439 114.554 0.121 0.000 2.696 51 T HA 0.796 3.925 4.350 -2.036 0.000 0.291 51 T C -0.283 174.569 174.700 0.253 0.000 1.095 51 T CA -0.201 62.020 62.100 0.201 0.000 1.026 51 T CB 0.825 69.872 68.868 0.298 0.000 1.390 51 T HN 1.461 nan 8.240 nan 0.000 0.513 52 I N -2.744 117.952 120.570 0.211 0.000 2.892 52 I HA 0.616 3.564 4.170 -2.036 0.000 0.306 52 I C -2.575 173.467 176.117 -0.125 0.000 1.078 52 I CA -3.369 57.874 61.300 -0.095 0.000 1.032 52 I CB 2.326 40.356 38.000 0.051 0.000 1.229 52 I HN 0.286 nan 8.210 nan 0.000 0.435 53 P HA -0.126 nan 4.420 nan 0.000 0.221 53 P C 1.384 178.686 177.300 0.003 0.000 1.145 53 P CA 1.534 64.337 63.100 -0.495 0.000 0.795 53 P CB 0.026 30.925 31.700 -1.335 0.000 0.775 54 S N -1.120 114.649 115.700 0.115 0.000 2.507 54 S HA -0.105 3.144 4.470 -2.036 0.000 0.235 54 S C 1.757 176.291 174.600 -0.109 0.000 0.988 54 S CA 0.419 58.711 58.200 0.153 0.000 0.944 54 S CB -1.459 61.954 63.200 0.355 0.000 0.762 54 S HN 0.024 nan 8.310 nan 0.000 0.526 55 L N 1.598 122.809 121.223 -0.019 0.000 2.013 55 L HA -0.156 2.962 4.340 -2.036 0.000 0.212 55 L C 2.704 179.426 176.870 -0.246 0.000 1.073 55 L CA 2.183 56.806 54.840 -0.360 0.000 0.753 55 L CB -0.903 41.190 42.059 0.056 0.000 0.890 55 L HN 0.312 nan 8.230 nan 0.000 0.432 56 Q N -0.471 119.318 119.800 -0.019 0.000 2.050 56 Q HA -0.185 2.933 4.340 -2.036 0.000 0.202 56 Q C 2.118 178.150 176.000 0.053 0.000 0.980 56 Q CA 1.859 57.696 55.803 0.057 0.000 0.840 56 Q CB -0.085 28.761 28.738 0.181 0.000 0.898 56 Q HN 0.422 nan 8.270 nan 0.000 0.424 57 K N -0.728 119.695 120.400 0.037 0.000 2.007 57 K HA -0.005 3.093 4.320 -2.036 0.000 0.206 57 K C 2.131 178.703 176.600 -0.047 0.000 1.047 57 K CA 1.396 57.703 56.287 0.034 0.000 0.937 57 K CB -0.521 32.028 32.500 0.082 0.000 0.718 57 K HN 0.140 nan 8.250 nan 0.000 0.438 58 V N 0.646 120.432 119.914 -0.214 0.000 2.488 58 V HA -0.151 2.747 4.120 -2.036 0.000 0.246 58 V C 2.009 178.010 176.094 -0.154 0.000 1.046 58 V CA 1.369 63.481 62.300 -0.314 0.000 1.053 58 V CB -0.393 31.003 31.823 -0.711 0.000 0.679 58 V HN 0.105 nan 8.190 nan 0.000 0.458 59 F N -0.362 119.302 119.950 -0.477 0.000 2.287 59 F HA 0.165 3.469 4.527 -2.039 0.000 0.276 59 F C 2.008 177.626 175.800 -0.305 0.000 1.047 59 F CA 0.984 58.723 58.000 -0.434 0.000 1.194 59 F CB -0.363 38.121 39.000 -0.860 0.000 1.118 59 F HN 0.057 nan 8.300 nan 0.000 0.556 60 F N 1.240 121.016 119.950 -0.290 0.000 2.146 60 F HA -0.127 3.177 4.527 -2.038 0.000 0.298 60 F C 2.306 177.959 175.800 -0.245 0.000 1.096 60 F CA 1.456 59.219 58.000 -0.395 0.000 1.275 60 F CB -0.931 37.853 39.000 -0.361 0.000 1.008 60 F HN 0.009 nan 8.300 nan 0.000 0.480 61 D N -0.345 120.091 120.400 0.061 0.000 2.123 61 D HA -0.222 3.197 4.640 -2.036 0.000 0.196 61 D C 2.141 178.451 176.300 0.016 0.000 0.992 61 D CA 1.073 55.105 54.000 0.055 0.000 0.833 61 D CB -0.693 40.155 40.800 0.080 0.000 0.954 61 D HN 0.179 nan 8.370 nan 0.000 0.455 62 F N 1.284 121.134 119.950 -0.168 0.000 2.120 62 F HA -0.156 3.149 4.527 -2.038 0.000 0.300 62 F C 2.043 177.670 175.800 -0.288 0.000 1.095 62 F CA 1.232 59.098 58.000 -0.224 0.000 1.249 62 F CB -0.244 38.598 39.000 -0.263 0.000 0.995 62 F HN -0.073 nan 8.300 nan 0.000 0.480 63 L N -0.505 120.485 121.223 -0.387 0.000 2.478 63 L HA 0.153 3.271 4.340 -2.036 0.000 0.223 63 L C 1.643 178.399 176.870 -0.190 0.000 1.140 63 L CA 0.656 55.209 54.840 -0.478 0.000 0.842 63 L CB -1.254 40.247 42.059 -0.929 0.000 0.953 63 L HN 0.399 nan 8.230 nan 0.000 0.452 64 G N 1.464 110.194 108.800 -0.117 0.000 2.182 64 G HA2 -0.265 2.473 3.960 -2.036 0.000 0.248 64 G HA3 -0.265 2.473 3.960 -2.036 0.000 0.248 64 G C -0.063 174.868 174.900 0.053 0.000 1.042 64 G CA -0.186 44.907 45.100 -0.011 0.000 0.775 64 G HN 0.337 nan 8.290 nan 0.000 0.501 65 I N 1.766 122.368 120.570 0.053 0.000 2.390 65 I HA 0.340 3.288 4.170 -2.036 0.000 0.283 65 I C -1.880 174.321 176.117 0.139 0.000 1.016 65 I CA -2.490 58.882 61.300 0.120 0.000 1.151 65 I CB 2.070 40.161 38.000 0.151 0.000 1.293 65 I HN -0.072 nan 8.210 nan 0.000 0.458 66 P HA 0.186 nan 4.420 nan 0.000 0.276 66 P C 0.306 177.563 177.300 -0.071 0.000 1.252 66 P CA -0.260 62.874 63.100 0.056 0.000 0.802 66 P CB 1.143 32.858 31.700 0.024 0.000 1.035 67 E N 0.954 121.051 120.200 -0.171 0.000 2.114 67 E HA -0.269 2.859 4.350 -2.036 0.000 0.199 67 E C 1.934 178.072 176.600 -0.769 0.000 1.008 67 E CA 1.691 57.669 56.400 -0.703 0.000 0.810 67 E CB -0.241 29.311 29.700 -0.246 0.000 0.739 67 E HN 0.533 nan 8.360 nan 0.000 0.456 68 R N 0.873 121.169 120.500 -0.341 0.000 2.193 68 R HA -0.100 3.018 4.340 -2.036 0.000 0.229 68 R C 1.998 178.147 176.300 -0.252 0.000 1.110 68 R CA 1.584 57.533 56.100 -0.252 0.000 0.988 68 R CB -0.142 30.090 30.300 -0.113 0.000 0.871 68 R HN 0.197 nan 8.270 nan 0.000 0.458 69 E N 1.062 121.121 120.200 -0.234 0.000 2.057 69 E HA -0.091 3.038 4.350 -2.036 0.000 0.190 69 E C 1.826 178.301 176.600 -0.208 0.000 0.969 69 E CA 0.892 57.221 56.400 -0.118 0.000 0.812 69 E CB -0.215 29.505 29.700 0.034 0.000 0.777 69 E HN 0.601 nan 8.360 nan 0.000 0.455 70 W N 0.439 121.443 121.300 -0.493 0.000 2.443 70 W HA -0.030 3.407 4.660 -2.039 0.000 0.296 70 W C 1.746 177.840 176.519 -0.708 0.000 1.202 70 W CA 0.145 56.932 57.345 -0.930 0.000 1.312 70 W CB -0.846 27.788 29.460 -1.376 0.000 1.120 70 W HN 0.028 nan 8.180 nan 0.000 0.536 71 M N 1.463 120.377 119.600 -1.144 0.000 2.088 71 M HA -0.199 3.059 4.480 -2.036 0.000 0.256 71 M C -0.383 175.668 176.300 -0.415 0.000 1.071 71 M CA 2.698 57.457 55.300 -0.903 0.000 1.097 71 M CB -2.107 29.914 32.600 -0.965 0.000 1.315 71 M HN -0.180 nan 8.290 nan 0.000 0.406 72 P HA -0.141 nan 4.420 nan 0.000 0.222 72 P C 0.873 178.097 177.300 -0.127 0.000 1.147 72 P CA 1.157 64.140 63.100 -0.195 0.000 0.790 72 P CB -0.161 31.443 31.700 -0.160 0.000 0.780 73 Q N -0.869 118.841 119.800 -0.151 0.000 2.425 73 Q HA 0.053 3.171 4.340 -2.036 0.000 0.204 73 Q C 1.177 177.154 176.000 -0.039 0.000 0.933 73 Q CA 0.809 56.574 55.803 -0.063 0.000 0.939 73 Q CB 0.259 28.989 28.738 -0.012 0.000 1.044 73 Q HN 0.260 nan 8.270 nan 0.000 0.513 74 V N -3.208 116.668 119.914 -0.063 0.000 3.159 74 V HA 0.279 3.177 4.120 -2.036 0.000 0.333 74 V C 0.124 176.275 176.094 0.094 0.000 1.424 74 V CA -0.187 62.124 62.300 0.020 0.000 1.125 74 V CB -0.038 31.777 31.823 -0.013 0.000 1.075 74 V HN 0.259 nan 8.190 nan 0.000 0.482 75 N N 1.660 120.385 118.700 0.042 0.000 2.727 75 N HA -0.145 3.373 4.740 -2.036 0.000 0.249 75 N C 0.585 176.142 175.510 0.078 0.000 1.048 75 N CA 0.996 54.076 53.050 0.051 0.000 0.714 75 N CB -1.228 37.309 38.487 0.082 0.000 0.959 75 N HN 1.108 nan 8.380 nan 0.000 0.544 76 G N -0.283 108.529 108.800 0.020 0.000 2.353 76 G HA2 0.495 3.233 3.960 -2.036 0.000 0.239 76 G HA3 0.495 3.233 3.960 -2.036 0.000 0.239 76 G C 0.264 175.085 174.900 -0.131 0.000 1.295 76 G CA 0.414 45.516 45.100 0.004 0.000 0.884 76 G HN 0.722 nan 8.290 nan 0.000 0.537 77 A N 1.571 124.335 122.820 -0.093 0.000 2.524 77 A HA 0.869 3.967 4.320 -2.036 0.000 0.286 77 A C -1.227 176.114 177.584 -0.405 0.000 1.203 77 A CA -0.815 51.068 52.037 -0.258 0.000 0.736 77 A CB 1.144 20.154 19.000 0.016 0.000 1.322 77 A HN 0.545 nan 8.150 nan 0.000 0.424 78 F N 0.565 120.467 119.950 -0.081 0.000 2.422 78 F HA 0.613 3.918 4.527 -2.037 0.000 0.333 78 F C 0.552 176.105 175.800 -0.412 0.000 1.095 78 F CA -0.232 57.623 58.000 -0.242 0.000 1.038 78 F CB 1.800 40.643 39.000 -0.262 0.000 1.156 78 F HN 0.500 nan 8.300 nan 0.000 0.483 79 K N 1.577 121.861 120.400 -0.193 0.000 2.502 79 K HA 0.710 3.809 4.320 -2.036 0.000 0.254 79 K C -0.395 176.275 176.600 0.118 0.000 0.947 79 K CA -0.411 55.775 56.287 -0.169 0.000 0.834 79 K CB 1.577 33.947 32.500 -0.217 0.000 1.112 79 K HN 0.742 nan 8.250 nan 0.000 0.427 80 A N 3.009 125.884 122.820 0.091 0.000 2.252 80 A HA 0.546 3.644 4.320 -2.036 0.000 0.213 80 A C 0.190 177.663 177.584 -0.185 0.000 1.188 80 A CA 0.681 52.760 52.037 0.071 0.000 0.863 80 A CB 0.276 19.271 19.000 -0.007 0.000 0.893 80 A HN 0.766 nan 8.150 nan 0.000 0.495 81 A N -1.086 121.572 122.820 -0.270 0.000 2.515 81 A HA 0.621 3.719 4.320 -2.036 0.000 0.292 81 A C -1.602 175.838 177.584 -0.241 0.000 1.065 81 A CA -0.531 51.252 52.037 -0.423 0.000 0.641 81 A CB 0.118 18.998 19.000 -0.200 0.000 1.306 81 A HN 0.227 nan 8.150 nan 0.000 0.441 82 I N 0.956 121.375 120.570 -0.252 0.000 2.354 82 I HA 0.397 3.345 4.170 -2.036 0.000 0.292 82 I C 0.088 176.020 176.117 -0.310 0.000 0.989 82 I CA -0.465 60.692 61.300 -0.239 0.000 1.188 82 I CB 1.827 39.615 38.000 -0.354 0.000 1.342 82 I HN 0.636 nan 8.210 nan 0.000 0.457 83 K N 6.527 126.678 120.400 -0.416 0.000 2.234 83 K HA 0.448 3.547 4.320 -2.036 0.000 0.277 83 K C -1.350 174.829 176.600 -0.701 0.000 1.038 83 K CA -0.433 55.459 56.287 -0.659 0.000 0.888 83 K CB 0.712 32.700 32.500 -0.853 0.000 1.091 83 K HN 0.309 nan 8.250 nan 0.000 0.467 84 F N 3.846 123.351 119.950 -0.742 0.000 2.411 84 F HA 0.263 3.567 4.527 -2.038 0.000 0.355 84 F C -0.077 175.508 175.800 -0.359 0.000 1.117 84 F CA -0.664 56.905 58.000 -0.718 0.000 1.139 84 F CB 1.415 39.491 39.000 -1.540 0.000 1.120 84 F HN 0.066 nan 8.300 nan 0.000 0.493 85 V N 4.166 124.182 119.914 0.171 0.000 2.448 85 V HA 0.305 3.203 4.120 -2.036 0.000 0.295 85 V C -0.144 176.073 176.094 0.205 0.000 1.025 85 V CA -1.089 61.303 62.300 0.154 0.000 0.859 85 V CB 1.461 33.332 31.823 0.080 0.000 0.988 85 V HN 0.855 nan 8.190 nan 0.000 0.431 86 N N 2.581 121.354 118.700 0.121 0.000 2.776 86 N HA -0.218 3.300 4.740 -2.036 0.000 0.250 86 N C 0.263 175.714 175.510 -0.098 0.000 1.112 86 N CA 1.229 54.279 53.050 0.001 0.000 0.733 86 N CB -1.194 37.255 38.487 -0.063 0.000 1.097 86 N HN 0.880 nan 8.380 nan 0.000 0.558 87 W N 0.439 121.709 121.300 -0.050 0.000 2.640 87 W HA 0.211 3.651 4.660 -2.033 0.000 0.268 87 W C 2.384 178.800 176.519 -0.172 0.000 1.263 87 W CA 0.860 58.137 57.345 -0.113 0.000 1.344 87 W CB -0.030 29.456 29.460 0.043 0.000 1.093 87 W HN 0.185 nan 8.180 nan 0.000 0.603 88 R N 0.501 121.085 120.500 0.139 0.000 2.062 88 R HA 0.028 3.146 4.340 -2.036 0.000 0.226 88 R C 0.355 176.617 176.300 -0.064 0.000 1.125 88 R CA 1.153 57.281 56.100 0.047 0.000 0.966 88 R CB 0.004 30.343 30.300 0.065 0.000 0.861 88 R HN -0.082 nan 8.270 nan 0.000 0.433 89 K N -0.286 120.060 120.400 -0.090 0.000 2.433 89 K HA 0.285 3.383 4.320 -2.036 0.000 0.252 89 K C -0.957 175.550 176.600 -0.155 0.000 1.015 89 K CA -0.858 55.366 56.287 -0.106 0.000 0.860 89 K CB 2.169 34.633 32.500 -0.060 0.000 1.359 89 K HN -0.103 nan 8.250 nan 0.000 0.452 90 S N 3.059 118.683 115.700 -0.126 0.000 2.546 90 S HA 0.062 3.310 4.470 -2.036 0.000 0.290 90 S C -2.273 172.274 174.600 -0.088 0.000 1.262 90 S CA -0.764 57.368 58.200 -0.113 0.000 1.083 90 S CB -0.316 62.848 63.200 -0.060 0.000 0.859 90 S HN 0.252 nan 8.310 nan 0.000 0.495 91 P HA 0.187 nan 4.420 nan 0.000 0.266 91 P C -0.699 176.573 177.300 -0.046 0.000 1.195 91 P CA -0.052 63.004 63.100 -0.073 0.000 0.768 91 P CB 0.413 32.065 31.700 -0.081 0.000 0.838 92 D N 3.036 123.414 120.400 -0.036 0.000 2.602 92 D HA 0.159 3.578 4.640 -2.036 0.000 0.245 92 D C -2.010 174.277 176.300 -0.023 0.000 1.325 92 D CA -2.148 51.836 54.000 -0.026 0.000 0.952 92 D CB 1.527 42.314 40.800 -0.022 0.000 1.317 92 D HN 0.087 nan 8.370 nan 0.000 0.577 93 P HA -0.060 nan 4.420 nan 0.000 0.236 93 P C 0.846 178.138 177.300 -0.014 0.000 1.172 93 P CA 0.476 63.562 63.100 -0.022 0.000 0.759 93 P CB 0.131 31.816 31.700 -0.026 0.000 0.843 94 S N -2.035 113.658 115.700 -0.012 0.000 2.575 94 S HA 0.142 3.390 4.470 -2.036 0.000 0.215 94 S C 0.902 175.499 174.600 -0.005 0.000 0.966 94 S CA -0.415 57.780 58.200 -0.009 0.000 0.911 94 S CB -0.099 63.095 63.200 -0.009 0.000 0.780 94 S HN -0.072 nan 8.310 nan 0.000 0.514 95 R N 1.702 122.199 120.500 -0.004 0.000 2.740 95 R HA 0.473 3.591 4.340 -2.036 0.000 0.282 95 R C -1.626 174.684 176.300 0.015 0.000 0.969 95 R CA -0.647 55.454 56.100 0.001 0.000 0.918 95 R CB 0.881 31.177 30.300 -0.006 0.000 1.175 95 R HN 0.207 nan 8.270 nan 0.000 0.464 96 D N 1.171 121.589 120.400 0.030 0.000 2.443 96 D HA 0.059 3.477 4.640 -2.036 0.000 0.221 96 D C -0.931 175.414 176.300 0.075 0.000 1.097 96 D CA -0.327 53.719 54.000 0.076 0.000 0.865 96 D CB 0.555 41.420 40.800 0.107 0.000 1.034 96 D HN 0.243 nan 8.370 nan 0.000 0.511 97 D N 3.748 124.196 120.400 0.080 0.000 2.485 97 D HA 0.131 3.549 4.640 -2.036 0.000 0.221 97 D C -0.869 175.515 176.300 0.140 0.000 1.112 97 D CA -0.349 53.697 54.000 0.077 0.000 0.911 97 D CB -0.101 40.736 40.800 0.060 0.000 1.019 97 D HN 0.570 nan 8.370 nan 0.000 0.516 98 H N 1.402 120.509 119.070 0.061 0.000 2.930 98 H HA 0.577 3.911 4.556 -2.037 0.000 0.371 98 H C -1.548 173.836 175.328 0.094 0.000 1.169 98 H CA -0.998 55.039 56.048 -0.018 0.000 1.157 98 H CB 0.920 30.606 29.762 -0.127 0.000 1.789 98 H HN 0.188 nan 8.280 nan 0.000 0.547 99 F N 0.314 120.213 119.950 -0.085 0.000 2.631 99 F HA 0.606 3.910 4.527 -2.038 0.000 0.308 99 F C -2.255 173.451 175.800 -0.157 0.000 1.097 99 F CA -1.318 56.622 58.000 -0.100 0.000 0.952 99 F CB 1.197 40.148 39.000 -0.081 0.000 1.307 99 F HN 0.350 nan 8.300 nan 0.000 0.450 100 Y N 0.970 121.373 120.300 0.172 0.000 2.361 100 Y HA 0.355 3.683 4.550 -2.036 0.000 0.332 100 Y C -0.179 175.786 175.900 0.109 0.000 1.101 100 Y CA -0.528 57.559 58.100 -0.023 0.000 1.137 100 Y CB 1.081 39.407 38.460 -0.224 0.000 1.207 100 Y HN 0.783 nan 8.280 nan 0.000 0.463 101 H N 4.545 123.683 119.070 0.115 0.000 2.623 101 H HA 0.487 3.820 4.556 -2.037 0.000 0.299 101 H C -1.426 173.795 175.328 -0.179 0.000 1.052 101 H CA -0.748 55.320 56.048 0.033 0.000 1.231 101 H CB 0.441 30.315 29.762 0.186 0.000 1.389 101 H HN 0.599 nan 8.280 nan 0.000 0.469 102 L N 4.712 125.806 121.223 -0.214 0.000 2.334 102 L HA 0.266 3.384 4.340 -2.036 0.000 0.275 102 L C -0.339 176.353 176.870 -0.297 0.000 1.036 102 L CA -0.722 53.858 54.840 -0.433 0.000 0.807 102 L CB 0.806 42.446 42.059 -0.699 0.000 1.231 102 L HN 0.489 nan 8.230 nan 0.000 0.438 103 F N 0.931 120.807 119.950 -0.122 0.000 2.444 103 F HA 0.576 3.881 4.527 -2.036 0.000 0.331 103 F C 1.145 177.031 175.800 0.144 0.000 1.167 103 F CA 0.091 58.092 58.000 0.002 0.000 1.262 103 F CB 0.284 39.240 39.000 -0.073 0.000 1.196 103 F HN 0.648 nan 8.300 nan 0.000 0.583 104 G N 1.765 110.883 108.800 0.530 0.000 2.796 104 G HA2 -0.153 2.586 3.960 -2.036 0.000 0.571 104 G HA3 -0.153 2.586 3.960 -2.036 0.000 0.571 104 G C -1.351 173.654 174.900 0.175 0.000 1.370 104 G CA -1.043 44.270 45.100 0.356 0.000 0.856 104 G HN 0.717 nan 8.290 nan 0.000 0.538 105 N N -1.043 117.683 118.700 0.044 0.000 2.319 105 N HA 0.540 4.058 4.740 -2.036 0.000 0.305 105 N C -0.071 175.372 175.510 -0.111 0.000 1.103 105 N CA -0.531 52.476 53.050 -0.072 0.000 0.815 105 N CB 2.128 40.494 38.487 -0.201 0.000 1.288 105 N HN 0.585 nan 8.380 nan 0.000 0.493 106 V N 2.460 122.262 119.914 -0.185 0.000 2.555 106 V HA 0.198 3.096 4.120 -2.036 0.000 0.286 106 V C -1.764 174.213 176.094 -0.194 0.000 1.044 106 V CA -1.077 61.035 62.300 -0.313 0.000 1.026 106 V CB 0.345 31.989 31.823 -0.297 0.000 0.981 106 V HN 0.552 nan 8.190 nan 0.000 0.480 107 P HA 0.145 nan 4.420 nan 0.000 0.269 107 P C -0.540 176.682 177.300 -0.130 0.000 1.215 107 P CA -0.169 62.842 63.100 -0.148 0.000 0.780 107 P CB 0.426 32.026 31.700 -0.166 0.000 0.898 108 N N 0.314 118.952 118.700 -0.103 0.000 2.466 108 N HA 0.327 3.845 4.740 -2.036 0.000 0.294 108 N C -1.100 174.357 175.510 -0.088 0.000 1.129 108 N CA -0.212 52.796 53.050 -0.071 0.000 0.931 108 N CB 1.442 39.894 38.487 -0.057 0.000 1.193 108 N HN 0.333 nan 8.380 nan 0.000 0.500 109 C N 1.786 121.062 119.300 -0.040 0.000 2.407 109 C HA 0.222 3.460 4.460 -2.036 0.000 0.328 109 C C -0.772 174.236 174.990 0.031 0.000 1.137 109 C CA -0.499 58.455 59.018 -0.106 0.000 1.390 109 C CB -1.645 25.847 27.740 -0.414 0.000 1.989 109 C HN 0.797 nan 8.230 nan 0.000 0.432 110 D N 4.189 124.588 120.400 -0.002 0.000 2.699 110 D HA -0.144 3.274 4.640 -2.036 0.000 0.239 110 D C 1.164 177.488 176.300 0.040 0.000 1.136 110 D CA 2.227 56.243 54.000 0.027 0.000 0.668 110 D CB -1.255 39.576 40.800 0.052 0.000 1.060 110 D HN 1.700 nan 8.370 nan 0.000 0.429 111 G N -2.301 106.507 108.800 0.013 0.000 2.162 111 G HA2 -0.260 2.478 3.960 -2.036 0.000 0.260 111 G HA3 -0.260 2.478 3.960 -2.036 0.000 0.260 111 G C 0.294 175.183 174.900 -0.018 0.000 0.976 111 G CA 0.363 45.459 45.100 -0.007 0.000 0.655 111 G HN 0.728 nan 8.290 nan 0.000 0.533 112 V N 1.295 121.226 119.914 0.029 0.000 2.540 112 V HA 0.565 3.463 4.120 -2.036 0.000 0.302 112 V C -2.068 174.056 176.094 0.050 0.000 1.035 112 V CA -1.923 60.363 62.300 -0.024 0.000 0.873 112 V CB 2.312 34.083 31.823 -0.088 0.000 0.992 112 V HN 0.062 nan 8.190 nan 0.000 0.428 113 P HA 0.216 nan 4.420 nan 0.000 0.269 113 P C 1.059 178.451 177.300 0.154 0.000 1.209 113 P CA -0.086 63.010 63.100 -0.007 0.000 0.776 113 P CB 0.770 32.434 31.700 -0.060 0.000 0.876 114 L N 1.387 122.673 121.223 0.105 0.000 2.187 114 L HA -0.204 2.914 4.340 -2.036 0.000 0.213 114 L C 2.278 179.352 176.870 0.341 0.000 1.100 114 L CA 2.234 57.181 54.840 0.179 0.000 0.765 114 L CB -1.264 40.741 42.059 -0.089 0.000 0.904 114 L HN 0.514 nan 8.230 nan 0.000 0.437 115 T N -4.238 110.398 114.554 0.138 0.000 2.778 115 T HA -0.277 2.851 4.350 -2.036 0.000 0.269 115 T C 1.566 176.331 174.700 0.108 0.000 1.050 115 T CA 1.742 63.833 62.100 -0.016 0.000 1.137 115 T CB -0.468 68.035 68.868 -0.609 0.000 0.860 115 T HN 0.382 nan 8.240 nan 0.000 0.468 116 H N -0.363 118.705 119.070 -0.003 0.000 2.465 116 H HA 0.257 3.593 4.556 -2.034 0.000 0.289 116 H C 1.736 177.043 175.328 -0.036 0.000 1.022 116 H CA 0.792 56.812 56.048 -0.047 0.000 1.340 116 H CB -0.376 29.289 29.762 -0.162 0.000 1.437 116 H HN 0.463 nan 8.280 nan 0.000 0.539 117 Y N -1.508 118.935 120.300 0.240 0.000 2.314 117 Y HA -0.204 3.122 4.550 -2.039 0.000 0.293 117 Y C 2.202 178.260 175.900 0.263 0.000 1.129 117 Y CA 0.972 59.210 58.100 0.229 0.000 1.201 117 Y CB -0.445 38.161 38.460 0.243 0.000 0.999 117 Y HN 0.315 nan 8.280 nan 0.000 0.541 118 W N 0.486 121.999 121.300 0.356 0.000 2.358 118 W HA -0.217 3.221 4.660 -2.036 0.000 0.303 118 W C 2.038 178.597 176.519 0.066 0.000 1.208 118 W CA 1.395 58.809 57.345 0.116 0.000 1.274 118 W CB -0.566 28.983 29.460 0.149 0.000 1.138 118 W HN 0.088 nan 8.180 nan 0.000 0.515 119 L N 1.719 122.912 121.223 -0.050 0.000 2.046 119 L HA -0.119 2.999 4.340 -2.036 0.000 0.208 119 L C 2.766 179.434 176.870 -0.338 0.000 1.077 119 L CA 2.233 56.851 54.840 -0.370 0.000 0.747 119 L CB -1.099 40.926 42.059 -0.057 0.000 0.896 119 L HN 0.075 nan 8.230 nan 0.000 0.432 120 R N -0.294 120.096 120.500 -0.183 0.000 2.105 120 R HA -0.200 2.918 4.340 -2.036 0.000 0.239 120 R C 2.243 178.433 176.300 -0.183 0.000 1.135 120 R CA 1.820 57.831 56.100 -0.148 0.000 0.967 120 R CB -0.105 30.148 30.300 -0.079 0.000 0.861 120 R HN 0.435 nan 8.270 nan 0.000 0.442 121 K N -0.320 119.931 120.400 -0.249 0.000 2.057 121 K HA -0.170 2.928 4.320 -2.036 0.000 0.206 121 K C 2.170 178.633 176.600 -0.229 0.000 1.050 121 K CA 1.338 57.449 56.287 -0.294 0.000 0.935 121 K CB -0.193 31.965 32.500 -0.570 0.000 0.715 121 K HN -0.018 nan 8.250 nan 0.000 0.439 122 R N 2.101 122.353 120.500 -0.413 0.000 2.105 122 R HA -0.137 2.981 4.340 -2.036 0.000 0.239 122 R C 1.640 177.804 176.300 -0.227 0.000 1.135 122 R CA 1.679 57.553 56.100 -0.377 0.000 0.967 122 R CB -0.255 29.554 30.300 -0.819 0.000 0.861 122 R HN 0.228 nan 8.270 nan 0.000 0.442 123 E N -0.079 119.987 120.200 -0.223 0.000 2.118 123 E HA -0.226 2.903 4.350 -2.036 0.000 0.195 123 E C 1.611 178.151 176.600 -0.099 0.000 0.992 123 E CA 1.413 57.726 56.400 -0.144 0.000 0.804 123 E CB -0.007 29.613 29.700 -0.133 0.000 0.741 123 E HN 0.519 nan 8.360 nan 0.000 0.458 124 Q N -1.271 118.475 119.800 -0.091 0.000 2.365 124 Q HA 0.079 3.197 4.340 -2.036 0.000 0.203 124 Q C 0.773 176.757 176.000 -0.027 0.000 0.929 124 Q CA 0.382 56.152 55.803 -0.055 0.000 0.948 124 Q CB 0.994 29.700 28.738 -0.054 0.000 1.043 124 Q HN 0.403 nan 8.270 nan 0.000 0.505 125 G N 0.581 109.364 108.800 -0.029 0.000 2.184 125 G HA2 -0.278 2.461 3.960 -2.036 0.000 0.206 125 G HA3 -0.278 2.461 3.960 -2.036 0.000 0.206 125 G C -0.163 174.748 174.900 0.019 0.000 0.995 125 G CA -0.484 44.608 45.100 -0.013 0.000 0.651 125 G HN 0.383 nan 8.290 nan 0.000 0.511 126 F N 2.278 122.150 119.950 -0.131 0.000 2.602 126 F HA 0.421 3.726 4.527 -2.036 0.000 0.385 126 F C 1.458 177.209 175.800 -0.081 0.000 1.063 126 F CA 0.564 58.494 58.000 -0.117 0.000 1.233 126 F CB 0.877 39.774 39.000 -0.171 0.000 1.067 126 F HN 0.085 nan 8.300 nan 0.000 0.564 127 Q N 3.220 122.656 119.800 -0.606 0.000 2.373 127 Q HA -0.034 3.085 4.340 -2.036 0.000 0.210 127 Q C 0.412 176.192 176.000 -0.367 0.000 0.913 127 Q CA 0.243 55.826 55.803 -0.366 0.000 0.911 127 Q CB -0.132 28.456 28.738 -0.251 0.000 1.040 127 Q HN 0.763 nan 8.270 nan 0.000 0.521 128 Q N 2.682 122.057 119.800 -0.709 0.000 2.283 128 Q HA 0.018 3.136 4.340 -2.036 0.000 0.301 128 Q C -2.218 173.843 176.000 0.100 0.000 1.063 128 Q CA -1.281 54.333 55.803 -0.315 0.000 0.952 128 Q CB 0.586 29.132 28.738 -0.320 0.000 1.166 128 Q HN -0.087 nan 8.270 nan 0.000 0.381 129 P HA -0.138 nan 4.420 nan 0.000 0.267 129 P C 0.564 177.847 177.300 -0.027 0.000 1.200 129 P CA -0.064 63.114 63.100 0.130 0.000 0.772 129 P CB 0.477 32.230 31.700 0.090 0.000 0.855 130 M N 3.381 122.633 119.600 -0.580 0.000 2.088 130 M HA -0.221 3.037 4.480 -2.036 0.000 0.256 130 M C 1.619 177.693 176.300 -0.377 0.000 1.071 130 M CA 2.215 56.735 55.300 -1.298 0.000 1.097 130 M CB -0.987 30.724 32.600 -1.482 0.000 1.315 130 M HN 0.476 nan 8.290 nan 0.000 0.406 131 E N -0.990 119.172 120.200 -0.064 0.000 2.208 131 E HA -0.214 2.914 4.350 -2.036 0.000 0.193 131 E C 1.758 178.427 176.600 0.116 0.000 0.988 131 E CA 1.308 57.791 56.400 0.138 0.000 0.828 131 E CB -1.174 28.534 29.700 0.014 0.000 0.763 131 E HN 0.661 nan 8.360 nan 0.000 0.478 132 Y N 1.099 121.444 120.300 0.075 0.000 2.439 132 Y HA 0.088 3.418 4.550 -2.034 0.000 0.292 132 Y C 2.677 178.652 175.900 0.125 0.000 1.130 132 Y CA 1.006 59.165 58.100 0.098 0.000 1.254 132 Y CB -0.087 38.419 38.460 0.077 0.000 1.000 132 Y HN 0.215 nan 8.280 nan 0.000 0.554 133 A N -1.488 121.474 122.820 0.236 0.000 1.898 133 A HA -0.109 2.989 4.320 -2.036 0.000 0.214 133 A C 1.918 179.691 177.584 0.315 0.000 1.183 133 A CA 1.448 53.629 52.037 0.239 0.000 0.622 133 A CB -1.037 18.086 19.000 0.205 0.000 0.824 133 A HN 0.500 nan 8.150 nan 0.000 0.444 134 C N -2.028 117.402 119.300 0.217 0.000 2.799 134 C HA 0.396 3.635 4.460 -2.036 0.000 0.267 134 C C -0.032 174.870 174.990 -0.145 0.000 1.257 134 C CA -0.425 58.646 59.018 0.089 0.000 1.702 134 C CB -1.637 26.063 27.740 -0.067 0.000 1.934 134 C HN 0.499 nan 8.230 nan 0.000 0.594 135 Y N 0.279 120.596 120.300 0.027 0.000 2.492 135 Y HA 0.379 3.706 4.550 -2.037 0.000 0.346 135 Y C -1.948 173.929 175.900 -0.038 0.000 0.997 135 Y CA -1.851 56.233 58.100 -0.025 0.000 1.025 135 Y CB 1.370 39.780 38.460 -0.083 0.000 1.263 135 Y HN -0.167 nan 8.280 nan 0.000 0.454 136 P HA -0.078 nan 4.420 nan 0.000 0.245 136 P C 0.458 177.754 177.300 -0.007 0.000 1.206 136 P CA 0.867 64.000 63.100 0.054 0.000 0.781 136 P CB 0.587 32.312 31.700 0.040 0.000 0.994 137 Q N -0.823 118.942 119.800 -0.058 0.000 2.378 137 Q HA 0.164 3.282 4.340 -2.036 0.000 0.216 137 Q C -1.269 174.559 176.000 -0.287 0.000 0.892 137 Q CA 0.229 55.946 55.803 -0.143 0.000 0.931 137 Q CB -1.307 27.349 28.738 -0.136 0.000 1.086 137 Q HN 0.182 nan 8.270 nan 0.000 0.528 138 P HA -0.122 nan 4.420 nan 0.000 0.215 138 P C 1.641 178.688 177.300 -0.421 0.000 1.157 138 P CA 2.552 65.182 63.100 -0.783 0.000 0.874 138 P CB -0.557 30.420 31.700 -1.206 0.000 0.790 139 G N -0.026 108.709 108.800 -0.108 0.000 2.469 139 G HA2 -0.300 2.438 3.960 -2.036 0.000 0.220 139 G HA3 -0.300 2.438 3.960 -2.036 0.000 0.220 139 G C 1.654 176.572 174.900 0.031 0.000 1.136 139 G CA 1.047 46.220 45.100 0.121 0.000 0.759 139 G HN 0.363 nan 8.290 nan 0.000 0.562 140 A N 0.403 123.196 122.820 -0.045 0.000 1.969 140 A HA 0.135 3.233 4.320 -2.036 0.000 0.218 140 A C 2.421 179.987 177.584 -0.031 0.000 1.169 140 A CA 1.215 53.228 52.037 -0.039 0.000 0.635 140 A CB -0.274 18.686 19.000 -0.068 0.000 0.810 140 A HN 0.378 nan 8.150 nan 0.000 0.445 141 L N -0.645 120.515 121.223 -0.106 0.000 2.072 141 L HA -0.136 2.982 4.340 -2.036 0.000 0.205 141 L C 1.995 178.968 176.870 0.171 0.000 1.079 141 L CA 1.177 56.003 54.840 -0.023 0.000 0.752 141 L CB -0.889 40.950 42.059 -0.367 0.000 0.906 141 L HN 0.268 nan 8.230 nan 0.000 0.436 142 D N 0.921 121.392 120.400 0.118 0.000 2.149 142 D HA -0.180 3.238 4.640 -2.036 0.000 0.194 142 D C 1.993 178.378 176.300 0.140 0.000 1.001 142 D CA 1.782 55.889 54.000 0.179 0.000 0.849 142 D CB -0.332 40.584 40.800 0.193 0.000 0.939 142 D HN 0.394 nan 8.370 nan 0.000 0.449 143 G N -0.053 108.808 108.800 0.101 0.000 2.956 143 G HA2 -0.114 2.625 3.960 -2.036 0.000 0.207 143 G HA3 -0.114 2.625 3.960 -2.036 0.000 0.207 143 G C 0.369 175.314 174.900 0.075 0.000 1.162 143 G CA -0.092 45.054 45.100 0.076 0.000 0.796 143 G HN 0.250 nan 8.290 nan 0.000 0.527 144 K N -1.053 119.410 120.400 0.105 0.000 3.071 144 K HA -0.163 2.935 4.320 -2.036 0.000 0.265 144 K C -0.022 176.616 176.600 0.062 0.000 1.060 144 K CA 0.153 56.493 56.287 0.089 0.000 0.767 144 K CB -1.801 30.736 32.500 0.061 0.000 1.241 144 K HN 0.346 nan 8.250 nan 0.000 0.486 145 L N 0.490 121.735 121.223 0.036 0.000 2.399 145 L HA 0.474 3.592 4.340 -2.036 0.000 0.266 145 L C 1.152 177.991 176.870 -0.051 0.000 1.114 145 L CA -0.586 54.250 54.840 -0.006 0.000 0.804 145 L CB 0.880 42.921 42.059 -0.031 0.000 1.146 145 L HN 0.211 nan 8.230 nan 0.000 0.451 146 A N 3.360 126.116 122.820 -0.107 0.000 2.406 146 A HA 0.296 3.394 4.320 -2.036 0.000 0.243 146 A C -1.627 175.731 177.584 -0.378 0.000 1.082 146 A CA -0.830 51.059 52.037 -0.247 0.000 0.786 146 A CB -0.295 18.475 19.000 -0.384 0.000 1.029 146 A HN 0.664 nan 8.150 nan 0.000 0.495 147 P HA 0.144 nan 4.420 nan 0.000 0.249 147 P C -0.400 176.586 177.300 -0.523 0.000 1.229 147 P CA 0.289 63.077 63.100 -0.521 0.000 0.788 147 P CB -0.199 31.070 31.700 -0.718 0.000 1.072 148 C N -0.339 118.544 119.300 -0.695 0.000 2.779 148 C HA 0.489 3.728 4.460 -2.036 0.000 0.314 148 C C 0.658 175.314 174.990 -0.555 0.000 1.231 148 C CA -0.961 57.698 59.018 -0.599 0.000 1.652 148 C CB 1.201 28.506 27.740 -0.725 0.000 2.198 148 C HN 0.053 nan 8.230 nan 0.000 0.483 149 L N 1.391 122.413 121.223 -0.335 0.000 2.476 149 L HA 0.155 3.273 4.340 -2.036 0.000 0.264 149 L C 1.540 178.271 176.870 -0.230 0.000 1.224 149 L CA 0.073 54.773 54.840 -0.233 0.000 0.821 149 L CB 0.204 42.193 42.059 -0.117 0.000 1.101 149 L HN 0.832 nan 8.230 nan 0.000 0.488 150 S N 0.353 116.002 115.700 -0.085 0.000 2.400 150 S HA -0.171 3.077 4.470 -2.036 0.000 0.232 150 S C 1.186 175.877 174.600 0.152 0.000 1.025 150 S CA 1.569 59.822 58.200 0.089 0.000 0.993 150 S CB -0.391 62.851 63.200 0.069 0.000 0.808 150 S HN 0.898 nan 8.310 nan 0.000 0.478 151 D N 0.070 120.508 120.400 0.062 0.000 2.336 151 D HA 0.188 3.607 4.640 -2.036 0.000 0.229 151 D C 1.229 177.574 176.300 0.074 0.000 1.061 151 D CA 0.786 54.821 54.000 0.059 0.000 0.875 151 D CB -0.561 40.253 40.800 0.024 0.000 0.904 151 D HN 0.420 nan 8.370 nan 0.000 0.525 152 G N -0.492 108.370 108.800 0.103 0.000 2.213 152 G HA2 -0.260 2.478 3.960 -2.036 0.000 0.236 152 G HA3 -0.260 2.478 3.960 -2.036 0.000 0.236 152 G C 0.446 175.354 174.900 0.012 0.000 0.991 152 G CA 0.140 45.307 45.100 0.112 0.000 0.629 152 G HN 0.434 nan 8.290 nan 0.000 0.517 153 T N 2.339 116.878 114.554 -0.025 0.000 2.793 153 T HA 0.342 3.470 4.350 -2.036 0.000 0.289 153 T C 0.732 175.385 174.700 -0.080 0.000 0.956 153 T CA 0.164 62.243 62.100 -0.035 0.000 1.177 153 T CB 0.956 69.806 68.868 -0.031 0.000 0.897 153 T HN 0.525 nan 8.240 nan 0.000 0.533 154 R N 2.497 122.971 120.500 -0.043 0.000 2.537 154 R HA 0.047 3.166 4.340 -2.036 0.000 0.280 154 R C 0.805 177.073 176.300 -0.054 0.000 1.058 154 R CA -0.029 56.040 56.100 -0.053 0.000 1.057 154 R CB 0.350 30.672 30.300 0.036 0.000 0.973 154 R HN 0.602 nan 8.270 nan 0.000 0.438 155 Q N 3.793 123.541 119.800 -0.086 0.000 2.185 155 Q HA 0.161 3.280 4.340 -2.036 0.000 0.234 155 Q C 0.010 175.987 176.000 -0.039 0.000 0.819 155 Q CA 0.401 56.163 55.803 -0.068 0.000 0.961 155 Q CB 0.934 29.610 28.738 -0.103 0.000 1.140 155 Q HN 0.679 nan 8.270 nan 0.000 0.492 156 M N -2.306 117.281 119.600 -0.023 0.000 2.578 156 M HA 0.534 3.792 4.480 -2.036 0.000 0.276 156 M C -0.984 175.351 176.300 0.058 0.000 1.245 156 M CA -0.747 54.562 55.300 0.015 0.000 0.871 156 M CB 1.796 34.386 32.600 -0.017 0.000 1.722 156 M HN -0.343 nan 8.290 nan 0.000 0.473 157 S N 1.324 117.068 115.700 0.073 0.000 2.562 157 S HA 0.440 3.688 4.470 -2.036 0.000 0.281 157 S C -0.705 173.907 174.600 0.019 0.000 1.333 157 S CA -0.036 58.168 58.200 0.005 0.000 1.052 157 S CB -0.229 63.039 63.200 0.113 0.000 0.884 157 S HN 0.901 nan 8.310 nan 0.000 0.506 158 H N -0.993 117.916 119.070 -0.268 0.000 3.017 158 H HA 0.826 4.163 4.556 -2.033 0.000 0.346 158 H C -0.508 174.327 175.328 -0.822 0.000 1.286 158 H CA -0.769 55.097 56.048 -0.303 0.000 1.120 158 H CB 0.645 30.239 29.762 -0.280 0.000 1.860 158 H HN 0.614 nan 8.280 nan 0.000 0.542 159 A N 0.444 122.833 122.820 -0.718 0.000 3.822 159 A HA 0.716 3.814 4.320 -2.036 0.000 0.181 159 A C -1.363 175.625 177.584 -0.993 0.000 0.902 159 A CA -0.816 50.442 52.037 -1.297 0.000 0.825 159 A CB 0.939 19.547 19.000 -0.653 0.000 1.447 159 A HN 0.591 nan 8.150 nan 0.000 0.732 160 W N -0.921 120.476 121.300 0.161 0.000 3.033 160 W HA 0.517 3.953 4.660 -2.041 0.000 0.336 160 W C -1.042 175.449 176.519 -0.048 0.000 1.173 160 W CA -0.247 57.160 57.345 0.104 0.000 1.185 160 W CB 0.794 30.491 29.460 0.394 0.000 1.425 160 W HN 0.754 nan 8.180 nan 0.000 0.536 161 H N 0.651 119.808 119.070 0.145 0.000 2.499 161 H HA 0.633 3.967 4.556 -2.036 0.000 0.340 161 H C -0.607 174.766 175.328 0.074 0.000 1.148 161 H CA -0.602 55.427 56.048 -0.031 0.000 1.215 161 H CB 2.260 32.043 29.762 0.035 0.000 1.529 161 H HN 0.327 nan 8.280 nan 0.000 0.510 162 F N -1.483 118.666 119.950 0.331 0.000 2.773 162 F HA 0.223 3.527 4.527 -2.038 0.000 0.314 162 F C -1.322 174.579 175.800 0.169 0.000 1.160 162 F CA -1.445 56.697 58.000 0.236 0.000 0.920 162 F CB 1.195 40.364 39.000 0.281 0.000 1.323 162 F HN 0.329 nan 8.300 nan 0.000 0.457 163 D N 1.482 122.167 120.400 0.475 0.000 2.371 163 D HA 0.274 3.693 4.640 -2.036 0.000 0.256 163 D C 1.037 177.517 176.300 0.300 0.000 1.193 163 D CA 0.661 54.853 54.000 0.321 0.000 0.881 163 D CB 2.046 42.976 40.800 0.217 0.000 1.143 163 D HN 0.804 nan 8.370 nan 0.000 0.473 164 A N 5.372 128.340 122.820 0.247 0.000 1.883 164 A HA -0.231 2.867 4.320 -2.036 0.000 0.217 164 A C 1.880 179.464 177.584 0.001 0.000 1.186 164 A CA 1.289 53.395 52.037 0.115 0.000 0.624 164 A CB -0.525 18.466 19.000 -0.015 0.000 0.822 164 A HN 0.753 nan 8.150 nan 0.000 0.444 165 H N -0.408 118.739 119.070 0.128 0.000 2.389 165 H HA 0.016 3.351 4.556 -2.036 0.000 0.299 165 H C 2.114 177.487 175.328 0.074 0.000 1.081 165 H CA 1.497 57.604 56.048 0.098 0.000 1.345 165 H CB -0.302 29.514 29.762 0.090 0.000 1.393 165 H HN 0.412 nan 8.280 nan 0.000 0.520 166 L N 0.197 121.531 121.223 0.184 0.000 2.093 166 L HA -0.130 2.988 4.340 -2.036 0.000 0.208 166 L C 2.644 179.566 176.870 0.087 0.000 1.085 166 L CA 0.604 55.519 54.840 0.126 0.000 0.755 166 L CB -0.385 41.740 42.059 0.111 0.000 0.904 166 L HN 0.062 nan 8.230 nan 0.000 0.435 167 V N 0.282 120.182 119.914 -0.023 0.000 2.295 167 V HA -0.297 2.601 4.120 -2.036 0.000 0.246 167 V C 2.813 178.941 176.094 0.057 0.000 1.049 167 V CA 1.866 64.094 62.300 -0.120 0.000 1.024 167 V CB -1.093 30.381 31.823 -0.581 0.000 0.648 167 V HN 0.475 nan 8.190 nan 0.000 0.447 168 A N 0.030 122.888 122.820 0.065 0.000 1.902 168 A HA -0.251 2.847 4.320 -2.036 0.000 0.217 168 A C 2.010 179.586 177.584 -0.014 0.000 1.181 168 A CA 2.084 54.191 52.037 0.117 0.000 0.623 168 A CB -0.628 18.490 19.000 0.197 0.000 0.818 168 A HN 0.548 nan 8.150 nan 0.000 0.443 169 D N -1.156 119.251 120.400 0.011 0.000 2.117 169 D HA -0.110 3.308 4.640 -2.036 0.000 0.198 169 D C 1.627 177.893 176.300 -0.056 0.000 0.982 169 D CA 1.156 55.112 54.000 -0.072 0.000 0.828 169 D CB -0.510 40.298 40.800 0.013 0.000 0.967 169 D HN 0.461 nan 8.370 nan 0.000 0.464 170 F N 1.515 121.432 119.950 -0.056 0.000 2.091 170 F HA -0.195 3.109 4.527 -2.037 0.000 0.299 170 F C 2.108 177.923 175.800 0.026 0.000 1.103 170 F CA 1.353 59.352 58.000 -0.003 0.000 1.228 170 F CB -0.296 38.722 39.000 0.030 0.000 0.984 170 F HN -0.108 nan 8.300 nan 0.000 0.477 171 L N 0.084 121.339 121.223 0.053 0.000 2.156 171 L HA -0.185 2.933 4.340 -2.036 0.000 0.208 171 L C 2.552 179.360 176.870 -0.103 0.000 1.095 171 L CA 1.448 56.320 54.840 0.052 0.000 0.770 171 L CB -0.704 41.519 42.059 0.273 0.000 0.914 171 L HN 0.155 nan 8.230 nan 0.000 0.439 172 K N 0.525 120.592 120.400 -0.554 0.000 2.032 172 K HA -0.216 2.882 4.320 -2.036 0.000 0.209 172 K C 2.281 178.525 176.600 -0.594 0.000 1.048 172 K CA 1.529 57.074 56.287 -1.236 0.000 0.927 172 K CB 0.008 31.629 32.500 -1.464 0.000 0.712 172 K HN 0.199 nan 8.250 nan 0.000 0.441 173 R N -0.866 119.406 120.500 -0.381 0.000 2.081 173 R HA -0.171 2.947 4.340 -2.036 0.000 0.235 173 R C 2.150 178.332 176.300 -0.196 0.000 1.131 173 R CA 1.737 57.682 56.100 -0.257 0.000 0.960 173 R CB -0.460 29.709 30.300 -0.218 0.000 0.856 173 R HN 0.431 nan 8.270 nan 0.000 0.436 174 W N 1.209 122.274 121.300 -0.392 0.000 2.355 174 W HA -0.176 3.264 4.660 -2.034 0.000 0.309 174 W C 2.279 178.712 176.519 -0.143 0.000 1.206 174 W CA 1.963 59.127 57.345 -0.302 0.000 1.284 174 W CB -0.143 29.088 29.460 -0.382 0.000 1.145 174 W HN 0.095 nan 8.180 nan 0.000 0.502 175 A N -0.615 122.344 122.820 0.232 0.000 1.872 175 A HA -0.121 2.977 4.320 -2.036 0.000 0.214 175 A C 1.954 179.570 177.584 0.053 0.000 1.187 175 A CA 1.883 54.063 52.037 0.238 0.000 0.614 175 A CB -1.198 18.126 19.000 0.541 0.000 0.826 175 A HN 0.133 nan 8.150 nan 0.000 0.442 176 V N 0.571 120.496 119.914 0.019 0.000 2.332 176 V HA -0.249 2.650 4.120 -2.036 0.000 0.248 176 V C 2.603 178.642 176.094 -0.091 0.000 1.055 176 V CA 2.438 64.733 62.300 -0.008 0.000 1.038 176 V CB -0.701 31.093 31.823 -0.049 0.000 0.651 176 V HN 0.772 nan 8.190 nan 0.000 0.450 177 E N 0.835 120.932 120.200 -0.173 0.000 2.268 177 E HA -0.179 2.949 4.350 -2.036 0.000 0.195 177 E C 1.941 178.385 176.600 -0.261 0.000 0.995 177 E CA 1.223 57.494 56.400 -0.214 0.000 0.836 177 E CB -0.189 29.361 29.700 -0.250 0.000 0.763 177 E HN 0.533 nan 8.360 nan 0.000 0.491 178 R N -1.189 119.119 120.500 -0.321 0.000 2.466 178 R HA 0.327 3.445 4.340 -2.036 0.000 0.279 178 R C 0.520 176.716 176.300 -0.172 0.000 0.976 178 R CA 0.492 56.401 56.100 -0.318 0.000 1.081 178 R CB 0.597 30.573 30.300 -0.541 0.000 1.215 178 R HN 0.224 nan 8.270 nan 0.000 0.546 179 G N 0.219 108.955 108.800 -0.107 0.000 2.134 179 G HA2 -0.220 2.519 3.960 -2.036 0.000 0.209 179 G HA3 -0.220 2.519 3.960 -2.036 0.000 0.209 179 G C -0.006 174.891 174.900 -0.004 0.000 0.993 179 G CA -0.386 44.683 45.100 -0.053 0.000 0.669 179 G HN 0.129 nan 8.290 nan 0.000 0.519 180 V N 1.808 121.745 119.914 0.038 0.000 2.555 180 V HA 0.259 3.157 4.120 -2.036 0.000 0.286 180 V C 0.374 176.533 176.094 0.107 0.000 1.044 180 V CA -0.685 61.675 62.300 0.100 0.000 1.026 180 V CB 1.172 33.126 31.823 0.218 0.000 0.981 180 V HN 0.393 nan 8.190 nan 0.000 0.480 181 N N 5.367 124.114 118.700 0.078 0.000 2.406 181 N HA 0.209 3.727 4.740 -2.036 0.000 0.251 181 N C -0.137 175.435 175.510 0.105 0.000 1.069 181 N CA -0.232 52.862 53.050 0.073 0.000 0.947 181 N CB 1.070 39.581 38.487 0.039 0.000 1.111 181 N HN 0.567 nan 8.380 nan 0.000 0.497 182 R N 2.274 122.865 120.500 0.152 0.000 2.221 182 R HA 0.324 3.442 4.340 -2.036 0.000 0.327 182 R C -1.097 175.278 176.300 0.125 0.000 1.033 182 R CA -0.425 55.797 56.100 0.204 0.000 0.887 182 R CB 0.542 31.028 30.300 0.310 0.000 1.057 182 R HN 0.185 nan 8.270 nan 0.000 0.455 183 V N 5.834 125.806 119.914 0.097 0.000 2.357 183 V HA 0.230 3.128 4.120 -2.036 0.000 0.284 183 V C -0.185 175.954 176.094 0.076 0.000 1.018 183 V CA -0.843 61.499 62.300 0.070 0.000 0.841 183 V CB 1.700 33.551 31.823 0.047 0.000 0.991 183 V HN 0.506 nan 8.190 nan 0.000 0.437 184 V N 5.007 124.965 119.914 0.074 0.000 2.339 184 V HA 0.535 3.433 4.120 -2.036 0.000 0.261 184 V C -0.169 175.955 176.094 0.050 0.000 1.058 184 V CA 0.357 62.699 62.300 0.070 0.000 0.897 184 V CB 0.659 32.524 31.823 0.070 0.000 1.052 184 V HN 1.004 nan 8.190 nan 0.000 0.480 185 D N 3.079 123.505 120.400 0.044 0.000 2.769 185 D HA 0.280 3.699 4.640 -2.036 0.000 0.309 185 D C -1.409 174.909 176.300 0.029 0.000 1.315 185 D CA -0.551 53.469 54.000 0.033 0.000 0.780 185 D CB 2.046 42.864 40.800 0.031 0.000 1.312 185 D HN 0.512 nan 8.370 nan 0.000 0.437 186 E N 0.929 121.142 120.200 0.022 0.000 2.246 186 E HA 0.502 3.630 4.350 -2.036 0.000 0.266 186 E C -1.057 175.548 176.600 0.010 0.000 0.880 186 E CA -0.787 55.622 56.400 0.016 0.000 0.762 186 E CB 1.777 31.486 29.700 0.014 0.000 1.180 186 E HN 0.166 nan 8.360 nan 0.000 0.416 187 V N 5.570 125.487 119.914 0.005 0.000 2.479 187 V HA -0.005 2.893 4.120 -2.036 0.000 0.281 187 V C 1.272 177.359 176.094 -0.010 0.000 1.031 187 V CA 0.342 62.640 62.300 -0.004 0.000 1.038 187 V CB 0.737 32.553 31.823 -0.012 0.000 0.981 187 V HN 0.708 nan 8.190 nan 0.000 0.478 188 V N 0.544 120.451 119.914 -0.011 0.000 3.085 188 V HA 0.392 3.290 4.120 -2.036 0.000 0.245 188 V C 0.398 176.480 176.094 -0.021 0.000 1.114 188 V CA 0.591 62.883 62.300 -0.013 0.000 1.108 188 V CB 0.297 32.116 31.823 -0.007 0.000 0.798 188 V HN 0.742 nan 8.190 nan 0.000 0.471 189 D N -0.056 120.328 120.400 -0.026 0.000 2.645 189 D HA 0.622 4.041 4.640 -2.036 0.000 0.228 189 D C -1.416 174.852 176.300 -0.054 0.000 1.148 189 D CA -0.136 53.843 54.000 -0.036 0.000 0.860 189 D CB 3.254 44.037 40.800 -0.027 0.000 1.548 189 D HN 0.092 nan 8.370 nan 0.000 0.460 190 V N 1.729 121.601 119.914 -0.070 0.000 2.444 190 V HA 0.454 3.353 4.120 -2.036 0.000 0.294 190 V C -0.163 175.875 176.094 -0.093 0.000 1.022 190 V CA -0.780 61.455 62.300 -0.108 0.000 0.850 190 V CB 1.652 33.389 31.823 -0.143 0.000 0.992 190 V HN 0.319 nan 8.190 nan 0.000 0.426 191 R N 4.290 124.733 120.500 -0.094 0.000 2.255 191 R HA 0.701 3.819 4.340 -2.036 0.000 0.326 191 R C -0.854 175.403 176.300 -0.072 0.000 0.986 191 R CA -0.179 55.883 56.100 -0.064 0.000 0.847 191 R CB 0.962 31.241 30.300 -0.035 0.000 1.111 191 R HN 0.667 nan 8.270 nan 0.000 0.452 192 L N 3.162 124.355 121.223 -0.051 0.000 2.325 192 L HA 0.476 3.594 4.340 -2.036 0.000 0.278 192 L C 0.377 177.248 176.870 0.002 0.000 1.023 192 L CA -1.338 53.483 54.840 -0.031 0.000 0.811 192 L CB 1.451 43.487 42.059 -0.038 0.000 1.249 192 L HN 0.685 nan 8.230 nan 0.000 0.431 193 N N 1.144 119.864 118.700 0.033 0.000 2.255 193 N HA -0.015 3.503 4.740 -2.036 0.000 0.253 193 N C 0.348 175.881 175.510 0.038 0.000 1.313 193 N CA -0.291 52.782 53.050 0.038 0.000 0.912 193 N CB 0.170 38.686 38.487 0.048 0.000 1.145 193 N HN 0.414 nan 8.380 nan 0.000 0.511 194 N N -0.702 118.017 118.700 0.032 0.000 2.331 194 N HA -0.015 3.504 4.740 -2.036 0.000 0.180 194 N C 1.056 176.592 175.510 0.044 0.000 1.019 194 N CA 0.573 53.640 53.050 0.028 0.000 0.881 194 N CB -0.130 38.367 38.487 0.018 0.000 0.972 194 N HN 0.471 nan 8.380 nan 0.000 0.435 195 R N -0.313 120.228 120.500 0.069 0.000 2.276 195 R HA 0.073 3.191 4.340 -2.036 0.000 0.203 195 R C 0.696 177.104 176.300 0.179 0.000 1.017 195 R CA 0.690 56.860 56.100 0.116 0.000 1.010 195 R CB 0.112 30.478 30.300 0.109 0.000 0.900 195 R HN 0.264 nan 8.270 nan 0.000 0.469 196 G N -0.072 108.810 108.800 0.136 0.000 2.144 196 G HA2 -0.259 2.480 3.960 -2.036 0.000 0.218 196 G HA3 -0.259 2.480 3.960 -2.036 0.000 0.218 196 G C -0.353 174.550 174.900 0.004 0.000 0.988 196 G CA -0.399 44.731 45.100 0.050 0.000 0.659 196 G HN 0.209 nan 8.290 nan 0.000 0.522 197 Y N 0.344 120.611 120.300 -0.055 0.000 2.301 197 Y HA 0.596 3.924 4.550 -2.037 0.000 0.325 197 Y C 1.560 177.410 175.900 -0.084 0.000 1.203 197 Y CA -1.047 57.008 58.100 -0.076 0.000 1.255 197 Y CB 0.678 39.099 38.460 -0.065 0.000 1.232 197 Y HN 0.150 nan 8.280 nan 0.000 0.501 198 I N 2.087 122.641 120.570 -0.027 0.000 2.662 198 I HA -0.100 2.849 4.170 -2.036 0.000 0.285 198 I C 1.187 177.303 176.117 -0.003 0.000 1.161 198 I CA 0.511 61.710 61.300 -0.169 0.000 1.415 198 I CB 0.778 38.425 38.000 -0.587 0.000 1.385 198 I HN 0.731 nan 8.210 nan 0.000 0.552 199 S N 5.520 121.212 115.700 -0.013 0.000 2.355 199 S HA 0.036 3.285 4.470 -2.036 0.000 0.216 199 S C 0.390 175.059 174.600 0.115 0.000 1.037 199 S CA 0.784 59.030 58.200 0.076 0.000 0.955 199 S CB 0.096 63.322 63.200 0.043 0.000 0.877 199 S HN 0.904 nan 8.310 nan 0.000 0.488 200 N N -0.801 117.903 118.700 0.007 0.000 2.823 200 N HA 0.441 3.959 4.740 -2.036 0.000 0.251 200 N C -1.750 173.724 175.510 -0.061 0.000 1.392 200 N CA -0.932 52.149 53.050 0.050 0.000 0.864 200 N CB 0.744 39.274 38.487 0.070 0.000 1.481 200 N HN 0.200 nan 8.380 nan 0.000 0.508 201 L N 0.263 121.488 121.223 0.004 0.000 2.322 201 L HA 0.571 3.689 4.340 -2.036 0.000 0.281 201 L C -0.933 175.941 176.870 0.007 0.000 1.014 201 L CA -1.193 53.633 54.840 -0.024 0.000 0.815 201 L CB 1.355 43.415 42.059 0.002 0.000 1.247 201 L HN 0.517 nan 8.230 nan 0.000 0.421 202 L N 3.213 124.431 121.223 -0.009 0.000 2.289 202 L HA 0.527 3.646 4.340 -2.036 0.000 0.285 202 L C 0.502 177.373 176.870 0.002 0.000 1.049 202 L CA 0.301 55.141 54.840 0.001 0.000 0.804 202 L CB 1.599 43.656 42.059 -0.004 0.000 1.195 202 L HN 0.777 nan 8.230 nan 0.000 0.428 203 T N 0.684 115.244 114.554 0.010 0.000 2.923 203 T HA 0.310 3.438 4.350 -2.036 0.000 0.281 203 T C 0.914 175.619 174.700 0.009 0.000 0.995 203 T CA -0.493 61.614 62.100 0.011 0.000 0.985 203 T CB 0.983 69.863 68.868 0.019 0.000 1.114 203 T HN 0.682 nan 8.240 nan 0.000 0.548 204 K N -0.139 120.267 120.400 0.009 0.000 2.148 204 K HA -0.023 3.075 4.320 -2.036 0.000 0.204 204 K C 1.363 177.969 176.600 0.010 0.000 1.050 204 K CA 1.135 57.426 56.287 0.008 0.000 0.942 204 K CB 0.022 32.528 32.500 0.009 0.000 0.724 204 K HN 0.698 nan 8.250 nan 0.000 0.446 205 E N -0.791 119.416 120.200 0.013 0.000 2.394 205 E HA 0.080 3.208 4.350 -2.036 0.000 0.191 205 E C 0.275 176.882 176.600 0.013 0.000 1.044 205 E CA 0.226 56.633 56.400 0.013 0.000 0.939 205 E CB 0.720 30.430 29.700 0.016 0.000 1.089 205 E HN 0.544 nan 8.360 nan 0.000 0.456 206 G N 2.191 110.998 108.800 0.012 0.000 2.176 206 G HA2 -0.322 2.417 3.960 -2.036 0.000 0.253 206 G HA3 -0.322 2.417 3.960 -2.036 0.000 0.253 206 G C 0.293 175.202 174.900 0.015 0.000 0.979 206 G CA -0.177 44.930 45.100 0.012 0.000 0.641 206 G HN 0.209 nan 8.290 nan 0.000 0.530 207 R N 0.458 120.969 120.500 0.018 0.000 2.594 207 R HA 0.481 3.600 4.340 -2.036 0.000 0.272 207 R C -0.257 176.059 176.300 0.026 0.000 1.074 207 R CA 0.507 56.621 56.100 0.023 0.000 1.105 207 R CB 0.539 30.855 30.300 0.027 0.000 1.008 207 R HN 0.145 nan 8.270 nan 0.000 0.472 208 T N 4.135 118.708 114.554 0.031 0.000 2.788 208 T HA 0.338 3.466 4.350 -2.036 0.000 0.296 208 T C -0.154 174.580 174.700 0.057 0.000 1.009 208 T CA -0.590 61.533 62.100 0.039 0.000 0.949 208 T CB 0.521 69.410 68.868 0.034 0.000 0.946 208 T HN 0.228 nan 8.240 nan 0.000 0.453 209 L N 3.597 124.868 121.223 0.081 0.000 2.295 209 L HA 0.550 3.668 4.340 -2.036 0.000 0.285 209 L C 0.443 177.426 176.870 0.189 0.000 1.035 209 L CA -0.638 54.272 54.840 0.116 0.000 0.806 209 L CB 1.322 43.461 42.059 0.132 0.000 1.214 209 L HN 0.562 nan 8.230 nan 0.000 0.426 210 E N 1.869 122.159 120.200 0.149 0.000 2.299 210 E HA 0.878 4.006 4.350 -2.036 0.000 0.265 210 E C -1.072 175.526 176.600 -0.004 0.000 0.911 210 E CA -0.803 55.702 56.400 0.174 0.000 0.789 210 E CB 2.723 32.488 29.700 0.108 0.000 1.246 210 E HN 0.664 nan 8.360 nan 0.000 0.427 211 A N 1.038 123.763 122.820 -0.157 0.000 2.566 211 A HA 0.281 3.380 4.320 -2.036 0.000 0.290 211 A C -0.669 176.730 177.584 -0.309 0.000 1.071 211 A CA -0.645 51.145 52.037 -0.412 0.000 0.658 211 A CB 0.996 19.466 19.000 -0.883 0.000 1.285 211 A HN 0.623 nan 8.150 nan 0.000 0.427 212 D N -0.605 119.684 120.400 -0.186 0.000 2.162 212 D HA 0.085 3.503 4.640 -2.036 0.000 0.205 212 D C 0.117 176.451 176.300 0.058 0.000 0.964 212 D CA 1.401 55.404 54.000 0.006 0.000 0.847 212 D CB 0.215 41.043 40.800 0.046 0.000 0.988 212 D HN 0.266 nan 8.370 nan 0.000 0.480 213 L N 0.335 121.474 121.223 -0.140 0.000 2.381 213 L HA 0.380 3.498 4.340 -2.036 0.000 0.274 213 L C -1.589 175.076 176.870 -0.342 0.000 0.988 213 L CA -0.659 54.143 54.840 -0.065 0.000 0.824 213 L CB 1.561 43.614 42.059 -0.010 0.000 1.263 213 L HN -0.304 nan 8.230 nan 0.000 0.410 214 F N 5.765 125.695 119.950 -0.034 0.000 2.427 214 F HA 0.543 3.848 4.527 -2.036 0.000 0.346 214 F C 0.009 175.742 175.800 -0.112 0.000 1.120 214 F CA -0.677 57.284 58.000 -0.065 0.000 1.033 214 F CB 1.366 40.326 39.000 -0.066 0.000 1.126 214 F HN 0.158 nan 8.300 nan 0.000 0.462 215 I N 2.874 123.477 120.570 0.056 0.000 2.330 215 I HA 0.141 3.089 4.170 -2.036 0.000 0.289 215 I C -0.262 175.858 176.117 0.005 0.000 1.001 215 I CA -0.567 60.721 61.300 -0.019 0.000 1.193 215 I CB 1.147 39.116 38.000 -0.052 0.000 1.345 215 I HN 0.484 nan 8.210 nan 0.000 0.461 216 D N 6.374 126.769 120.400 -0.008 0.000 2.422 216 D HA 0.151 3.569 4.640 -2.036 0.000 0.227 216 D C -0.103 176.188 176.300 -0.015 0.000 1.190 216 D CA -0.133 53.862 54.000 -0.009 0.000 0.905 216 D CB 0.486 41.279 40.800 -0.011 0.000 1.034 216 D HN 0.479 nan 8.370 nan 0.000 0.507 217 C N 2.861 122.145 119.300 -0.027 0.000 2.469 217 C HA 0.132 3.371 4.460 -2.036 0.000 0.298 217 C C 1.902 176.879 174.990 -0.021 0.000 1.436 217 C CA -0.408 58.594 59.018 -0.027 0.000 1.783 217 C CB -1.641 26.066 27.740 -0.056 0.000 2.726 217 C HN 0.631 nan 8.230 nan 0.000 0.541 218 S N 0.199 115.891 115.700 -0.014 0.000 2.603 218 S HA 0.405 3.653 4.470 -2.036 0.000 0.220 218 S C 1.093 175.690 174.600 -0.005 0.000 0.967 218 S CA 0.662 58.855 58.200 -0.012 0.000 0.920 218 S CB -0.179 63.010 63.200 -0.018 0.000 0.773 218 S HN 1.206 nan 8.310 nan 0.000 0.529 219 G N 1.534 110.335 108.800 0.002 0.000 2.660 219 G HA2 -0.262 2.476 3.960 -2.036 0.000 0.215 219 G HA3 -0.262 2.476 3.960 -2.036 0.000 0.215 219 G C 0.482 175.374 174.900 -0.013 0.000 1.345 219 G CA -0.126 44.977 45.100 0.005 0.000 0.877 219 G HN 0.282 nan 8.290 nan 0.000 0.549 220 M N 0.720 120.301 119.600 -0.032 0.000 2.260 220 M HA -0.157 3.101 4.480 -2.036 0.000 0.261 220 M C 2.713 178.954 176.300 -0.098 0.000 1.066 220 M CA 2.445 57.700 55.300 -0.075 0.000 1.082 220 M CB -0.454 32.084 32.600 -0.102 0.000 1.388 220 M HN 0.692 nan 8.290 nan 0.000 0.419 221 R N 1.059 121.518 120.500 -0.069 0.000 2.152 221 R HA -0.029 3.090 4.340 -2.036 0.000 0.232 221 R C 1.059 177.322 176.300 -0.062 0.000 1.117 221 R CA 1.221 57.280 56.100 -0.068 0.000 0.981 221 R CB -1.028 29.243 30.300 -0.048 0.000 0.870 221 R HN 0.377 nan 8.270 nan 0.000 0.451 222 G N 2.204 110.977 108.800 -0.045 0.000 2.370 222 G HA2 -0.258 2.481 3.960 -2.036 0.000 0.293 222 G HA3 -0.258 2.481 3.960 -2.036 0.000 0.293 222 G C 0.360 175.240 174.900 -0.035 0.000 0.992 222 G CA 0.450 45.533 45.100 -0.030 0.000 1.247 222 G HN 0.416 nan 8.290 nan 0.000 0.505 223 L N -0.199 121.002 121.223 -0.037 0.000 2.043 223 L HA -0.070 3.048 4.340 -2.036 0.000 0.212 223 L C 2.674 179.507 176.870 -0.060 0.000 1.075 223 L CA 2.639 57.452 54.840 -0.045 0.000 0.752 223 L CB -0.180 41.853 42.059 -0.042 0.000 0.891 223 L HN 0.542 nan 8.230 nan 0.000 0.432 224 L N -1.997 119.188 121.223 -0.064 0.000 2.121 224 L HA -0.041 3.077 4.340 -2.036 0.000 0.200 224 L C 2.411 179.236 176.870 -0.074 0.000 1.077 224 L CA 0.678 55.461 54.840 -0.095 0.000 0.766 224 L CB -0.549 41.445 42.059 -0.109 0.000 0.931 224 L HN 0.209 nan 8.230 nan 0.000 0.452 225 I N 0.663 121.208 120.570 -0.042 0.000 2.252 225 I HA -0.253 2.695 4.170 -2.036 0.000 0.245 225 I C 1.825 177.935 176.117 -0.011 0.000 1.102 225 I CA 1.936 63.224 61.300 -0.019 0.000 1.385 225 I CB -0.225 37.783 38.000 0.014 0.000 1.064 225 I HN 0.260 nan 8.210 nan 0.000 0.414 226 N N -1.159 117.536 118.700 -0.009 0.000 2.428 226 N HA -0.014 3.504 4.740 -2.036 0.000 0.181 226 N C 1.685 177.183 175.510 -0.020 0.000 1.028 226 N CA 0.569 53.618 53.050 -0.002 0.000 0.877 226 N CB -0.072 38.414 38.487 -0.002 0.000 1.064 226 N HN 0.337 nan 8.380 nan 0.000 0.434 227 Q N 0.374 120.153 119.800 -0.034 0.000 2.096 227 Q HA 0.141 3.260 4.340 -2.036 0.000 0.197 227 Q C 1.846 177.819 176.000 -0.045 0.000 0.964 227 Q CA 1.236 57.016 55.803 -0.038 0.000 0.838 227 Q CB 0.080 28.794 28.738 -0.041 0.000 0.906 227 Q HN 0.350 nan 8.270 nan 0.000 0.444 228 A N 0.703 123.487 122.820 -0.060 0.000 1.871 228 A HA 0.040 3.139 4.320 -2.036 0.000 0.211 228 A C 1.907 179.448 177.584 -0.072 0.000 1.207 228 A CA 0.480 52.472 52.037 -0.074 0.000 0.620 228 A CB -0.388 18.548 19.000 -0.108 0.000 0.860 228 A HN 0.213 nan 8.150 nan 0.000 0.450 229 L N -0.857 120.320 121.223 -0.076 0.000 2.492 229 L HA 0.012 3.130 4.340 -2.036 0.000 0.223 229 L C 0.300 177.140 176.870 -0.050 0.000 1.132 229 L CA 0.353 55.147 54.840 -0.076 0.000 0.850 229 L CB -0.050 41.953 42.059 -0.093 0.000 0.966 229 L HN 0.297 nan 8.230 nan 0.000 0.454 230 K N -0.373 120.008 120.400 -0.033 0.000 3.281 230 K HA -0.208 2.890 4.320 -2.036 0.000 0.295 230 K C 0.202 176.801 176.600 -0.002 0.000 1.233 230 K CA 0.579 56.857 56.287 -0.015 0.000 0.866 230 K CB -1.767 30.723 32.500 -0.017 0.000 1.265 230 K HN 0.280 nan 8.250 nan 0.000 0.482 231 E N 2.125 122.326 120.200 0.001 0.000 2.417 231 E HA 0.104 3.233 4.350 -2.036 0.000 0.261 231 E C -2.374 174.254 176.600 0.047 0.000 1.000 231 E CA -1.768 54.642 56.400 0.016 0.000 0.919 231 E CB 0.465 30.177 29.700 0.020 0.000 0.955 231 E HN 0.000 nan 8.360 nan 0.000 0.455 232 P HA -0.026 nan 4.420 nan 0.000 0.264 232 P C -1.024 176.342 177.300 0.111 0.000 1.183 232 P CA 0.253 63.394 63.100 0.069 0.000 0.763 232 P CB 0.208 31.928 31.700 0.035 0.000 0.807 233 F N 3.964 123.912 119.950 -0.003 0.000 2.408 233 F HA 0.415 3.720 4.527 -2.036 0.000 0.344 233 F C 0.080 175.887 175.800 0.013 0.000 1.112 233 F CA -0.764 57.233 58.000 -0.004 0.000 1.096 233 F CB 0.446 39.451 39.000 0.007 0.000 1.129 233 F HN 0.147 nan 8.300 nan 0.000 0.486 234 I N 5.491 125.770 120.570 -0.486 0.000 2.269 234 I HA 0.076 3.025 4.170 -2.036 0.000 0.293 234 I C -0.315 175.588 176.117 -0.357 0.000 1.106 234 I CA -0.402 60.722 61.300 -0.293 0.000 1.248 234 I CB 0.172 38.034 38.000 -0.229 0.000 1.444 234 I HN 0.544 nan 8.210 nan 0.000 0.497 235 D N 6.529 126.944 120.400 0.026 0.000 2.425 235 D HA 0.120 3.538 4.640 -2.036 0.000 0.247 235 D C 0.234 176.650 176.300 0.193 0.000 1.147 235 D CA 0.367 54.504 54.000 0.229 0.000 0.879 235 D CB 0.796 41.779 40.800 0.306 0.000 1.179 235 D HN 0.426 nan 8.370 nan 0.000 0.456 236 M N 2.540 122.297 119.600 0.262 0.000 2.876 236 M HA 0.068 3.326 4.480 -2.036 0.000 0.367 236 M C 1.139 177.670 176.300 0.384 0.000 1.242 236 M CA -0.317 55.196 55.300 0.355 0.000 0.889 236 M CB 0.674 33.430 32.600 0.259 0.000 1.353 236 M HN 0.436 nan 8.290 nan 0.000 0.511 237 S N -0.745 115.132 115.700 0.296 0.000 2.555 237 S HA -0.115 3.133 4.470 -2.036 0.000 0.230 237 S C 1.253 175.949 174.600 0.159 0.000 0.978 237 S CA 1.008 59.352 58.200 0.240 0.000 0.934 237 S CB -0.371 62.957 63.200 0.214 0.000 0.766 237 S HN 0.584 nan 8.310 nan 0.000 0.533 238 D N 0.587 121.071 120.400 0.140 0.000 2.224 238 D HA -0.124 3.294 4.640 -2.036 0.000 0.205 238 D C 1.340 177.605 176.300 -0.058 0.000 0.965 238 D CA 0.868 54.868 54.000 0.001 0.000 0.852 238 D CB -0.667 40.081 40.800 -0.087 0.000 0.947 238 D HN 0.579 nan 8.370 nan 0.000 0.494 239 Y N 0.259 120.615 120.300 0.093 0.000 2.347 239 Y HA 0.317 3.646 4.550 -2.035 0.000 0.294 239 Y C 1.118 177.072 175.900 0.090 0.000 1.117 239 Y CA 0.244 58.406 58.100 0.103 0.000 1.184 239 Y CB 0.450 38.986 38.460 0.126 0.000 1.047 239 Y HN -0.165 nan 8.280 nan 0.000 0.546 240 L N -0.313 121.066 121.223 0.261 0.000 2.455 240 L HA 0.281 3.399 4.340 -2.036 0.000 0.264 240 L C -0.054 176.906 176.870 0.151 0.000 0.968 240 L CA -0.366 54.562 54.840 0.147 0.000 0.827 240 L CB 2.551 44.751 42.059 0.235 0.000 1.317 240 L HN -0.022 nan 8.230 nan 0.000 0.407 241 L N 0.334 121.584 121.223 0.045 0.000 2.354 241 L HA 0.163 3.282 4.340 -2.036 0.000 0.212 241 L C 0.612 177.684 176.870 0.336 0.000 1.091 241 L CA 0.172 55.123 54.840 0.185 0.000 0.828 241 L CB 0.157 42.285 42.059 0.116 0.000 0.973 241 L HN 0.531 nan 8.230 nan 0.000 0.461 242 C N 1.764 121.281 119.300 0.362 0.000 2.689 242 C HA 0.123 3.361 4.460 -2.036 0.000 0.409 242 C C 1.072 176.165 174.990 0.172 0.000 1.293 242 C CA -0.111 59.109 59.018 0.337 0.000 2.136 242 C CB 0.331 28.367 27.740 0.494 0.000 2.719 242 C HN 0.593 nan 8.230 nan 0.000 0.644 243 D N -0.952 119.230 120.400 -0.363 0.000 2.523 243 D HA 0.127 3.546 4.640 -2.036 0.000 0.269 243 D C -0.261 175.107 176.300 -1.553 0.000 1.374 243 D CA 0.001 53.458 54.000 -0.906 0.000 0.820 243 D CB -0.181 40.392 40.800 -0.379 0.000 1.211 243 D HN 0.452 nan 8.370 nan 0.000 0.502 244 S N -0.714 114.093 115.700 -1.489 0.000 2.588 244 S HA 0.887 4.136 4.470 -2.036 0.000 0.269 244 S C -1.453 172.658 174.600 -0.814 0.000 1.157 244 S CA -0.560 56.883 58.200 -1.261 0.000 0.824 244 S CB 1.954 64.088 63.200 -1.777 0.000 1.126 244 S HN 0.541 nan 8.310 nan 0.000 0.464 245 A N 0.585 123.170 122.820 -0.391 0.000 2.574 245 A HA 0.818 3.916 4.320 -2.036 0.000 0.297 245 A C -1.565 176.037 177.584 0.030 0.000 1.062 245 A CA -0.716 51.299 52.037 -0.036 0.000 0.686 245 A CB 1.628 20.775 19.000 0.245 0.000 1.285 245 A HN 1.081 nan 8.150 nan 0.000 0.403 246 V N 1.675 121.572 119.914 -0.029 0.000 2.378 246 V HA 0.809 3.707 4.120 -2.036 0.000 0.288 246 V C -0.013 175.684 176.094 -0.662 0.000 1.016 246 V CA 0.329 62.481 62.300 -0.248 0.000 0.840 246 V CB 0.912 32.594 31.823 -0.234 0.000 0.994 246 V HN 1.916 nan 8.190 nan 0.000 0.431 247 A N 4.932 127.479 122.820 -0.454 0.000 2.401 247 A HA 0.958 4.057 4.320 -2.036 0.000 0.310 247 A C -0.474 177.007 177.584 -0.171 0.000 1.075 247 A CA -0.277 51.517 52.037 -0.404 0.000 0.746 247 A CB 2.264 21.241 19.000 -0.037 0.000 1.277 247 A HN 1.227 nan 8.150 nan 0.000 0.425 248 S N -0.574 115.123 115.700 -0.004 0.000 2.615 248 S HA 0.744 3.992 4.470 -2.036 0.000 0.269 248 S C -0.931 173.719 174.600 0.084 0.000 1.161 248 S CA 0.177 58.447 58.200 0.117 0.000 0.817 248 S CB 1.451 64.790 63.200 0.232 0.000 1.131 248 S HN 2.117 nan 8.310 nan 0.000 0.467 249 A N 1.542 124.370 122.820 0.013 0.000 2.301 249 A HA 0.770 3.868 4.320 -2.036 0.000 0.312 249 A C -0.958 176.461 177.584 -0.275 0.000 1.182 249 A CA -0.448 51.524 52.037 -0.109 0.000 0.826 249 A CB 0.769 19.746 19.000 -0.039 0.000 1.134 249 A HN 0.832 nan 8.150 nan 0.000 0.501 250 V N 4.265 123.803 119.914 -0.626 0.000 2.531 250 V HA 0.367 3.266 4.120 -2.036 0.000 0.301 250 V C -2.468 173.182 176.094 -0.740 0.000 1.034 250 V CA -1.699 60.113 62.300 -0.813 0.000 0.865 250 V CB 1.765 32.728 31.823 -1.433 0.000 0.995 250 V HN 0.796 nan 8.190 nan 0.000 0.424 251 P HA 0.187 nan 4.420 nan 0.000 0.269 251 P C -0.876 176.334 177.300 -0.150 0.000 1.209 251 P CA 0.002 62.976 63.100 -0.210 0.000 0.776 251 P CB 0.499 32.130 31.700 -0.115 0.000 0.876 252 N N 0.865 119.541 118.700 -0.040 0.000 2.258 252 N HA 0.192 3.710 4.740 -2.036 0.000 0.299 252 N C -1.324 174.190 175.510 0.006 0.000 1.047 252 N CA -0.554 52.529 53.050 0.054 0.000 0.814 252 N CB 0.927 39.505 38.487 0.151 0.000 1.413 252 N HN 0.145 nan 8.380 nan 0.000 0.478 253 D N 1.873 122.269 120.400 -0.007 0.000 2.517 253 D HA 0.128 3.546 4.640 -2.036 0.000 0.220 253 D C 0.005 176.232 176.300 -0.123 0.000 1.158 253 D CA -0.058 53.913 54.000 -0.048 0.000 0.992 253 D CB 0.278 41.057 40.800 -0.035 0.000 1.058 253 D HN 0.462 nan 8.370 nan 0.000 0.516 254 D N 1.970 122.265 120.400 -0.174 0.000 2.144 254 D HA -0.148 3.271 4.640 -2.036 0.000 0.199 254 D C 1.817 177.636 176.300 -0.803 0.000 0.984 254 D CA 1.040 54.792 54.000 -0.413 0.000 0.834 254 D CB 0.092 40.695 40.800 -0.329 0.000 0.955 254 D HN 0.500 nan 8.370 nan 0.000 0.465 255 A N 0.451 122.936 122.820 -0.559 0.000 1.930 255 A HA -0.132 2.966 4.320 -2.036 0.000 0.217 255 A C 2.187 179.636 177.584 -0.225 0.000 1.175 255 A CA 1.192 52.985 52.037 -0.406 0.000 0.627 255 A CB -0.311 18.635 19.000 -0.090 0.000 0.815 255 A HN 0.083 nan 8.150 nan 0.000 0.443 256 R N -0.728 119.677 120.500 -0.159 0.000 2.062 256 R HA -0.086 3.033 4.340 -2.036 0.000 0.226 256 R C 0.573 176.813 176.300 -0.099 0.000 1.125 256 R CA 1.631 57.676 56.100 -0.092 0.000 0.966 256 R CB -0.024 30.244 30.300 -0.054 0.000 0.861 256 R HN 0.398 nan 8.270 nan 0.000 0.433 257 D N -1.046 119.278 120.400 -0.127 0.000 2.407 257 D HA 0.192 3.610 4.640 -2.036 0.000 0.208 257 D C 0.719 176.956 176.300 -0.104 0.000 1.083 257 D CA 0.872 54.819 54.000 -0.089 0.000 0.844 257 D CB 0.950 41.715 40.800 -0.058 0.000 0.967 257 D HN 0.433 nan 8.370 nan 0.000 0.506 258 G N 0.258 108.944 108.800 -0.190 0.000 2.741 258 G HA2 -0.186 2.552 3.960 -2.036 0.000 0.222 258 G HA3 -0.186 2.552 3.960 -2.036 0.000 0.222 258 G C -0.601 174.254 174.900 -0.075 0.000 1.364 258 G CA -0.346 44.676 45.100 -0.130 0.000 0.866 258 G HN 0.183 nan 8.290 nan 0.000 0.555 259 V N 0.727 120.653 119.914 0.020 0.000 2.447 259 V HA 0.396 3.294 4.120 -2.036 0.000 0.292 259 V C 0.196 176.270 176.094 -0.033 0.000 1.021 259 V CA -0.617 61.699 62.300 0.028 0.000 0.850 259 V CB 1.425 33.329 31.823 0.135 0.000 1.005 259 V HN 0.758 nan 8.190 nan 0.000 0.426 260 E N 6.995 127.095 120.200 -0.167 0.000 2.415 260 E HA 0.086 3.214 4.350 -2.036 0.000 0.260 260 E C -1.866 174.507 176.600 -0.379 0.000 1.016 260 E CA -1.242 54.900 56.400 -0.431 0.000 0.924 260 E CB 0.868 30.078 29.700 -0.818 0.000 0.961 260 E HN 0.464 nan 8.360 nan 0.000 0.459 261 P HA -0.024 nan 4.420 nan 0.000 0.254 261 P C -1.442 175.911 177.300 0.087 0.000 1.631 261 P CA 0.370 63.464 63.100 -0.010 0.000 0.861 261 P CB -0.519 31.221 31.700 0.066 0.000 1.663 262 Y N -4.966 115.415 120.300 0.135 0.000 2.702 262 Y HA 0.527 3.855 4.550 -2.037 0.000 0.336 262 Y C -0.707 175.363 175.900 0.283 0.000 1.203 262 Y CA -1.397 56.791 58.100 0.147 0.000 1.072 262 Y CB -0.094 38.428 38.460 0.104 0.000 1.327 262 Y HN -0.403 nan 8.280 nan 0.000 0.456 263 T N 2.040 116.868 114.554 0.455 0.000 2.856 263 T HA 0.535 3.663 4.350 -2.036 0.000 0.292 263 T C -0.328 174.522 174.700 0.250 0.000 0.980 263 T CA -0.505 61.763 62.100 0.281 0.000 1.091 263 T CB 0.905 69.899 68.868 0.209 0.000 0.936 263 T HN 0.633 nan 8.240 nan 0.000 0.503 264 S N 1.864 117.693 115.700 0.216 0.000 2.565 264 S HA 0.557 3.805 4.470 -2.036 0.000 0.290 264 S C 0.007 174.702 174.600 0.158 0.000 1.150 264 S CA -0.763 57.524 58.200 0.144 0.000 1.058 264 S CB 1.475 64.794 63.200 0.199 0.000 1.032 264 S HN 0.645 nan 8.310 nan 0.000 0.510 265 S N 2.493 118.180 115.700 -0.021 0.000 2.718 265 S HA 0.507 3.755 4.470 -2.036 0.000 0.294 265 S C -0.853 174.032 174.600 0.474 0.000 1.157 265 S CA -0.678 57.660 58.200 0.229 0.000 1.121 265 S CB -0.405 62.505 63.200 -0.483 0.000 1.015 265 S HN 0.568 nan 8.310 nan 0.000 0.479 266 I N 4.474 125.366 120.570 0.537 0.000 2.306 266 I HA 0.433 3.381 4.170 -2.036 0.000 0.288 266 I C 0.678 176.973 176.117 0.297 0.000 1.036 266 I CA -0.508 60.987 61.300 0.324 0.000 1.221 266 I CB 1.302 39.387 38.000 0.141 0.000 1.385 266 I HN 0.691 nan 8.210 nan 0.000 0.472 267 A N 8.279 131.151 122.820 0.087 0.000 2.477 267 A HA 0.560 3.659 4.320 -2.036 0.000 0.246 267 A C 0.250 177.831 177.584 -0.006 0.000 1.078 267 A CA 0.001 51.946 52.037 -0.152 0.000 0.770 267 A CB 0.293 18.728 19.000 -0.941 0.000 1.011 267 A HN 0.651 nan 8.150 nan 0.000 0.494 268 M N 1.328 121.007 119.600 0.133 0.000 2.840 268 M HA 0.289 3.547 4.480 -2.036 0.000 0.283 268 M C 0.718 177.161 176.300 0.238 0.000 1.136 268 M CA -0.826 54.470 55.300 -0.006 0.000 0.857 268 M CB 0.051 32.396 32.600 -0.426 0.000 1.644 268 M HN 0.713 nan 8.290 nan 0.000 0.520 269 N N 0.462 119.241 118.700 0.133 0.000 2.188 269 N HA -0.032 3.487 4.740 -2.036 0.000 0.184 269 N C 0.226 175.760 175.510 0.041 0.000 1.018 269 N CA 1.028 54.201 53.050 0.204 0.000 0.858 269 N CB 0.086 38.647 38.487 0.124 0.000 0.989 269 N HN 0.420 nan 8.380 nan 0.000 0.426 270 S N -0.591 115.022 115.700 -0.144 0.000 2.794 270 S HA 0.611 3.860 4.470 -2.036 0.000 0.244 270 S C 0.415 174.310 174.600 -1.175 0.000 1.045 270 S CA -0.195 57.531 58.200 -0.789 0.000 1.114 270 S CB 1.205 64.252 63.200 -0.255 0.000 1.085 270 S HN 0.575 nan 8.310 nan 0.000 0.488 271 G N 1.512 109.823 108.800 -0.816 0.000 2.403 271 G HA2 0.283 3.021 3.960 -2.036 0.000 0.223 271 G HA3 0.283 3.021 3.960 -2.036 0.000 0.223 271 G C -2.157 173.055 174.900 0.520 0.000 1.287 271 G CA -0.297 44.771 45.100 -0.052 0.000 0.982 271 G HN 0.479 nan 8.290 nan 0.000 0.471 272 W N -0.426 121.175 121.300 0.503 0.000 3.137 272 W HA 0.737 4.176 4.660 -2.035 0.000 0.324 272 W C -1.449 175.350 176.519 0.467 0.000 1.253 272 W CA -0.842 56.759 57.345 0.427 0.000 1.183 272 W CB 0.790 30.637 29.460 0.644 0.000 1.424 272 W HN 0.721 nan 8.180 nan 0.000 0.566 273 T N 2.722 117.525 114.554 0.414 0.000 2.779 273 T HA 0.357 3.486 4.350 -2.036 0.000 0.280 273 T C -0.630 174.371 174.700 0.502 0.000 0.987 273 T CA -0.163 62.083 62.100 0.243 0.000 0.966 273 T CB 0.865 69.821 68.868 0.146 0.000 0.933 273 T HN 0.399 nan 8.240 nan 0.000 0.442 274 W N 2.985 124.461 121.300 0.294 0.000 2.303 274 W HA 0.727 4.166 4.660 -2.034 0.000 0.334 274 W C -0.403 176.342 176.519 0.378 0.000 1.197 274 W CA -1.120 56.469 57.345 0.406 0.000 1.262 274 W CB 0.539 30.191 29.460 0.319 0.000 1.153 274 W HN 0.472 nan 8.180 nan 0.000 0.596 275 K N 4.061 124.790 120.400 0.548 0.000 2.471 275 K HA 0.503 3.601 4.320 -2.036 0.000 0.252 275 K C -1.696 175.030 176.600 0.210 0.000 0.938 275 K CA -0.726 55.743 56.287 0.303 0.000 0.796 275 K CB 1.090 33.633 32.500 0.071 0.000 1.161 275 K HN 0.798 nan 8.250 nan 0.000 0.425 276 I N 6.506 127.186 120.570 0.183 0.000 2.595 276 I HA 0.252 3.200 4.170 -2.036 0.000 0.275 276 I C -2.405 173.643 176.117 -0.115 0.000 1.092 276 I CA -2.253 58.939 61.300 -0.180 0.000 1.145 276 I CB 1.710 39.615 38.000 -0.157 0.000 1.276 276 I HN 0.351 nan 8.210 nan 0.000 0.497 277 P HA 0.254 nan 4.420 nan 0.000 0.271 277 P C -0.566 176.857 177.300 0.205 0.000 1.216 277 P CA -0.009 63.149 63.100 0.098 0.000 0.771 277 P CB 0.696 32.404 31.700 0.013 0.000 0.864 278 M N 0.560 120.264 119.600 0.173 0.000 2.843 278 M HA 0.456 3.714 4.480 -2.036 0.000 0.273 278 M C -1.048 175.330 176.300 0.130 0.000 1.286 278 M CA -1.299 54.097 55.300 0.160 0.000 0.807 278 M CB 0.985 33.681 32.600 0.160 0.000 1.684 278 M HN -0.097 nan 8.290 nan 0.000 0.458 279 L N 1.881 123.170 121.223 0.110 0.000 2.559 279 L HA 0.218 3.337 4.340 -2.036 0.000 0.274 279 L C 1.252 178.179 176.870 0.096 0.000 1.205 279 L CA 1.830 56.741 54.840 0.118 0.000 0.907 279 L CB 0.223 42.334 42.059 0.087 0.000 1.153 279 L HN 1.179 nan 8.230 nan 0.000 0.490 280 G N 2.809 111.668 108.800 0.098 0.000 2.284 280 G HA2 -0.267 2.471 3.960 -2.036 0.000 0.247 280 G HA3 -0.267 2.471 3.960 -2.036 0.000 0.247 280 G C 0.217 175.131 174.900 0.024 0.000 1.012 280 G CA 0.404 45.539 45.100 0.058 0.000 0.618 280 G HN 0.731 nan 8.290 nan 0.000 0.521 281 R N -0.344 120.178 120.500 0.037 0.000 2.709 281 R HA 0.556 3.674 4.340 -2.036 0.000 0.270 281 R C -1.745 174.585 176.300 0.050 0.000 1.038 281 R CA -0.347 55.727 56.100 -0.043 0.000 0.872 281 R CB 0.403 30.664 30.300 -0.065 0.000 1.259 281 R HN 0.756 nan 8.270 nan 0.000 0.473 282 F N -0.226 119.662 119.950 -0.102 0.000 2.532 282 F HA 0.770 4.075 4.527 -2.036 0.000 0.321 282 F C 0.263 176.021 175.800 -0.070 0.000 1.089 282 F CA -1.022 56.915 58.000 -0.105 0.000 0.926 282 F CB 1.766 40.651 39.000 -0.192 0.000 1.168 282 F HN 0.551 nan 8.300 nan 0.000 0.459 283 G N 1.039 109.949 108.800 0.184 0.000 2.403 283 G HA2 0.437 3.175 3.960 -2.036 0.000 0.259 283 G HA3 0.437 3.175 3.960 -2.036 0.000 0.259 283 G C -1.021 174.113 174.900 0.391 0.000 1.244 283 G CA -0.308 44.951 45.100 0.266 0.000 0.849 283 G HN 0.858 nan 8.290 nan 0.000 0.532 284 S N -0.016 115.786 115.700 0.171 0.000 2.556 284 S HA 0.877 4.126 4.470 -2.036 0.000 0.271 284 S C -0.344 173.839 174.600 -0.695 0.000 1.135 284 S CA 0.012 58.122 58.200 -0.149 0.000 0.858 284 S CB 1.863 65.193 63.200 0.217 0.000 1.114 284 S HN 1.615 nan 8.310 nan 0.000 0.468 285 G N 1.904 109.882 108.800 -1.370 0.000 2.750 285 G HA2 0.430 3.168 3.960 -2.036 0.000 0.298 285 G HA3 0.430 3.168 3.960 -2.036 0.000 0.298 285 G C -2.311 172.109 174.900 -0.800 0.000 1.412 285 G CA -0.484 43.637 45.100 -1.632 0.000 1.078 285 G HN 0.588 nan 8.290 nan 0.000 0.573 286 Y N 3.657 123.656 120.300 -0.502 0.000 2.454 286 Y HA 0.549 3.877 4.550 -2.037 0.000 0.345 286 Y C -0.158 175.705 175.900 -0.061 0.000 0.970 286 Y CA -1.492 56.517 58.100 -0.153 0.000 1.204 286 Y CB 1.045 39.522 38.460 0.028 0.000 1.122 286 Y HN 0.320 nan 8.280 nan 0.000 0.514 287 V N 9.504 129.455 119.914 0.063 0.000 2.455 287 V HA 0.214 3.112 4.120 -2.036 0.000 0.273 287 V C -0.164 175.967 176.094 0.060 0.000 1.045 287 V CA 0.061 62.372 62.300 0.019 0.000 0.976 287 V CB -0.678 31.018 31.823 -0.211 0.000 0.993 287 V HN 0.617 nan 8.190 nan 0.000 0.475 288 F N 2.397 122.211 119.950 -0.227 0.000 2.664 288 F HA 0.793 4.099 4.527 -2.036 0.000 0.317 288 F C -0.316 175.368 175.800 -0.194 0.000 1.108 288 F CA -1.115 56.656 58.000 -0.383 0.000 0.957 288 F CB 1.932 40.403 39.000 -0.882 0.000 1.365 288 F HN 0.256 nan 8.300 nan 0.000 0.475 289 S N 0.503 116.224 115.700 0.035 0.000 2.433 289 S HA 0.339 3.587 4.470 -2.036 0.000 0.310 289 S C 0.746 175.460 174.600 0.190 0.000 1.097 289 S CA -0.039 58.251 58.200 0.150 0.000 1.103 289 S CB 0.845 64.369 63.200 0.540 0.000 0.992 289 S HN 0.992 nan 8.310 nan 0.000 0.469 290 S N 3.851 119.506 115.700 -0.076 0.000 2.515 290 S HA -0.068 3.180 4.470 -2.036 0.000 0.231 290 S C 1.170 175.658 174.600 -0.186 0.000 0.987 290 S CA 0.514 58.655 58.200 -0.099 0.000 0.936 290 S CB -0.573 62.474 63.200 -0.255 0.000 0.766 290 S HN 0.888 nan 8.310 nan 0.000 0.528 291 H N -0.430 118.634 119.070 -0.009 0.000 2.529 291 H HA 0.186 3.520 4.556 -2.036 0.000 0.277 291 H C 0.666 175.711 175.328 -0.471 0.000 0.999 291 H CA 0.893 56.788 56.048 -0.255 0.000 1.256 291 H CB -0.098 29.449 29.762 -0.359 0.000 1.402 291 H HN 0.559 nan 8.280 nan 0.000 0.566 292 F N -0.328 119.723 119.950 0.168 0.000 2.680 292 F HA 0.182 3.488 4.527 -2.036 0.000 0.290 292 F C 0.979 176.811 175.800 0.054 0.000 1.114 292 F CA 0.236 58.317 58.000 0.134 0.000 1.333 292 F CB 1.019 40.143 39.000 0.207 0.000 1.091 292 F HN -0.161 nan 8.300 nan 0.000 0.606 293 T N -0.313 114.334 114.554 0.154 0.000 2.923 293 T HA 0.446 3.574 4.350 -2.036 0.000 0.311 293 T C -0.545 174.137 174.700 -0.031 0.000 1.183 293 T CA -0.683 61.431 62.100 0.022 0.000 1.020 293 T CB 1.060 69.889 68.868 -0.065 0.000 1.165 293 T HN 0.061 nan 8.240 nan 0.000 0.482 294 S N 3.037 118.687 115.700 -0.083 0.000 2.603 294 S HA 0.314 3.562 4.470 -2.036 0.000 0.268 294 S C 1.400 175.861 174.600 -0.232 0.000 1.317 294 S CA -0.574 57.573 58.200 -0.088 0.000 1.012 294 S CB 1.014 64.173 63.200 -0.068 0.000 0.926 294 S HN 0.887 nan 8.310 nan 0.000 0.539 295 R N 0.649 121.079 120.500 -0.116 0.000 2.105 295 R HA -0.176 2.943 4.340 -2.036 0.000 0.239 295 R C 1.536 177.701 176.300 -0.224 0.000 1.135 295 R CA 2.068 58.059 56.100 -0.181 0.000 0.967 295 R CB -0.686 29.658 30.300 0.074 0.000 0.861 295 R HN 0.879 nan 8.270 nan 0.000 0.442 296 D N -0.269 120.051 120.400 -0.133 0.000 2.097 296 D HA -0.212 3.206 4.640 -2.036 0.000 0.195 296 D C 1.929 178.160 176.300 -0.115 0.000 0.989 296 D CA 1.349 55.291 54.000 -0.096 0.000 0.827 296 D CB 0.006 40.771 40.800 -0.058 0.000 0.966 296 D HN 0.188 nan 8.370 nan 0.000 0.456 297 Q N 0.130 119.845 119.800 -0.141 0.000 2.046 297 Q HA 0.005 3.124 4.340 -2.036 0.000 0.200 297 Q C 1.920 177.829 176.000 -0.152 0.000 0.975 297 Q CA 2.033 57.765 55.803 -0.119 0.000 0.836 297 Q CB -0.713 27.966 28.738 -0.098 0.000 0.896 297 Q HN 0.262 nan 8.270 nan 0.000 0.428 298 A N -0.650 121.945 122.820 -0.375 0.000 1.940 298 A HA -0.207 2.891 4.320 -2.036 0.000 0.219 298 A C 2.291 179.788 177.584 -0.145 0.000 1.176 298 A CA 2.073 53.819 52.037 -0.485 0.000 0.631 298 A CB -1.123 16.845 19.000 -1.720 0.000 0.814 298 A HN 0.513 nan 8.150 nan 0.000 0.446 299 T N 0.334 114.785 114.554 -0.171 0.000 2.708 299 T HA -0.052 3.077 4.350 -2.036 0.000 0.266 299 T C 2.259 177.015 174.700 0.093 0.000 1.037 299 T CA 1.725 63.827 62.100 0.002 0.000 1.146 299 T CB -0.542 68.308 68.868 -0.029 0.000 0.865 299 T HN 0.630 nan 8.240 nan 0.000 0.435 300 A N 2.133 124.969 122.820 0.027 0.000 1.883 300 A HA -0.204 2.895 4.320 -2.036 0.000 0.217 300 A C 2.112 179.715 177.584 0.032 0.000 1.186 300 A CA 2.023 54.076 52.037 0.026 0.000 0.624 300 A CB -0.810 18.188 19.000 -0.004 0.000 0.822 300 A HN 0.375 nan 8.150 nan 0.000 0.444 301 D N -1.255 119.172 120.400 0.045 0.000 2.117 301 D HA -0.133 3.286 4.640 -2.036 0.000 0.197 301 D C 1.596 177.888 176.300 -0.014 0.000 0.987 301 D CA 1.294 55.298 54.000 0.006 0.000 0.829 301 D CB -0.463 40.361 40.800 0.039 0.000 0.961 301 D HN 0.483 nan 8.370 nan 0.000 0.460 302 F N 1.228 121.166 119.950 -0.021 0.000 2.102 302 F HA -0.106 3.199 4.527 -2.037 0.000 0.298 302 F C 2.089 177.887 175.800 -0.003 0.000 1.105 302 F CA 1.146 59.137 58.000 -0.014 0.000 1.239 302 F CB -0.324 38.742 39.000 0.109 0.000 0.991 302 F HN -0.115 nan 8.300 nan 0.000 0.474 303 L N 0.258 121.507 121.223 0.044 0.000 2.046 303 L HA -0.236 2.883 4.340 -2.036 0.000 0.208 303 L C 2.656 179.464 176.870 -0.103 0.000 1.077 303 L CA 1.687 56.507 54.840 -0.034 0.000 0.747 303 L CB -0.864 41.233 42.059 0.064 0.000 0.896 303 L HN 0.124 nan 8.230 nan 0.000 0.432 304 K N 0.529 120.866 120.400 -0.105 0.000 2.026 304 K HA -0.231 2.867 4.320 -2.036 0.000 0.208 304 K C 2.225 178.694 176.600 -0.219 0.000 1.048 304 K CA 1.441 57.653 56.287 -0.124 0.000 0.929 304 K CB -0.216 32.223 32.500 -0.101 0.000 0.713 304 K HN 0.067 nan 8.250 nan 0.000 0.439 305 L N 0.265 121.257 121.223 -0.384 0.000 2.064 305 L HA -0.210 2.908 4.340 -2.036 0.000 0.216 305 L C 1.432 177.926 176.870 -0.628 0.000 1.077 305 L CA 2.032 56.473 54.840 -0.666 0.000 0.766 305 L CB -0.423 40.995 42.059 -1.069 0.000 0.890 305 L HN 0.344 nan 8.230 nan 0.000 0.435 306 W N -1.525 119.649 121.300 -0.211 0.000 3.127 306 W HA 0.431 3.869 4.660 -2.037 0.000 0.344 306 W C 1.420 177.879 176.519 -0.100 0.000 1.151 306 W CA -0.051 57.209 57.345 -0.142 0.000 1.765 306 W CB -0.023 29.309 29.460 -0.214 0.000 1.085 306 W HN 0.259 nan 8.180 nan 0.000 0.596 307 G N 2.177 111.009 108.800 0.053 0.000 2.323 307 G HA2 -0.310 2.429 3.960 -2.036 0.000 0.292 307 G HA3 -0.310 2.429 3.960 -2.036 0.000 0.292 307 G C -0.157 174.764 174.900 0.036 0.000 1.040 307 G CA -0.092 45.027 45.100 0.031 0.000 0.942 307 G HN 0.206 nan 8.290 nan 0.000 0.506 308 L N 0.127 121.365 121.223 0.026 0.000 2.439 308 L HA 0.661 3.779 4.340 -2.036 0.000 0.259 308 L C 1.308 178.192 176.870 0.023 0.000 1.129 308 L CA -0.251 54.602 54.840 0.023 0.000 0.803 308 L CB 1.345 43.418 42.059 0.023 0.000 1.161 308 L HN 0.445 nan 8.230 nan 0.000 0.462 309 S N -1.505 114.210 115.700 0.025 0.000 2.616 309 S HA 0.172 3.420 4.470 -2.036 0.000 0.277 309 S C 0.351 174.970 174.600 0.032 0.000 1.234 309 S CA -0.772 57.441 58.200 0.023 0.000 1.028 309 S CB 1.355 64.564 63.200 0.016 0.000 0.988 309 S HN 0.572 nan 8.310 nan 0.000 0.522 310 D N 1.422 121.837 120.400 0.026 0.000 2.354 310 D HA -0.049 3.369 4.640 -2.036 0.000 0.216 310 D C 0.702 177.018 176.300 0.027 0.000 0.970 310 D CA 0.934 54.950 54.000 0.027 0.000 0.905 310 D CB -0.258 40.552 40.800 0.017 0.000 0.903 310 D HN 0.535 nan 8.370 nan 0.000 0.508 311 N N 0.088 118.802 118.700 0.025 0.000 2.299 311 N HA -0.038 3.480 4.740 -2.036 0.000 0.187 311 N C 0.427 175.953 175.510 0.028 0.000 1.099 311 N CA 0.009 53.073 53.050 0.022 0.000 0.867 311 N CB 0.147 38.644 38.487 0.016 0.000 0.974 311 N HN 0.242 nan 8.380 nan 0.000 0.477 312 Q N 2.371 122.194 119.800 0.038 0.000 2.281 312 Q HA 0.200 3.318 4.340 -2.036 0.000 0.267 312 Q C -2.494 173.540 176.000 0.057 0.000 1.053 312 Q CA -1.283 54.548 55.803 0.047 0.000 0.905 312 Q CB 0.718 29.492 28.738 0.060 0.000 1.195 312 Q HN 0.002 nan 8.270 nan 0.000 0.398 313 P HA 0.195 nan 4.420 nan 0.000 0.275 313 P C -1.190 176.142 177.300 0.055 0.000 1.228 313 P CA -0.131 62.995 63.100 0.044 0.000 0.786 313 P CB 0.731 32.451 31.700 0.033 0.000 0.927 314 L N 2.018 123.268 121.223 0.044 0.000 2.388 314 L HA 0.459 3.577 4.340 -2.036 0.000 0.264 314 L C 0.128 177.010 176.870 0.020 0.000 0.998 314 L CA -0.912 53.947 54.840 0.032 0.000 0.817 314 L CB 2.039 44.109 42.059 0.018 0.000 1.338 314 L HN 0.246 nan 8.230 nan 0.000 0.414 315 N N 2.576 121.284 118.700 0.013 0.000 2.521 315 N HA 0.097 3.615 4.740 -2.036 0.000 0.236 315 N C -0.977 174.535 175.510 0.005 0.000 1.067 315 N CA -0.264 52.806 53.050 0.033 0.000 0.939 315 N CB 0.561 39.094 38.487 0.077 0.000 1.201 315 N HN 0.410 nan 8.380 nan 0.000 0.511 316 Q N 3.311 123.115 119.800 0.007 0.000 2.314 316 Q HA 0.342 3.461 4.340 -2.036 0.000 0.257 316 Q C -0.108 175.894 176.000 0.004 0.000 0.975 316 Q CA -0.137 55.666 55.803 0.000 0.000 0.933 316 Q CB 1.444 30.183 28.738 0.002 0.000 1.195 316 Q HN 0.566 nan 8.270 nan 0.000 0.426 317 I N 2.661 123.231 120.570 -0.000 0.000 2.530 317 I HA 0.381 3.329 4.170 -2.036 0.000 0.297 317 I C 0.025 176.077 176.117 -0.108 0.000 1.011 317 I CA -0.785 60.513 61.300 -0.005 0.000 1.107 317 I CB 1.770 39.820 38.000 0.085 0.000 1.285 317 I HN 0.411 nan 8.210 nan 0.000 0.436 318 K N 5.047 125.366 120.400 -0.134 0.000 2.340 318 K HA 0.838 3.936 4.320 -2.036 0.000 0.244 318 K C -1.335 175.148 176.600 -0.194 0.000 0.973 318 K CA -0.613 55.501 56.287 -0.288 0.000 0.828 318 K CB 2.273 34.615 32.500 -0.263 0.000 1.226 318 K HN 0.495 nan 8.250 nan 0.000 0.437 319 F N -2.090 117.736 119.950 -0.207 0.000 2.686 319 F HA 0.560 3.867 4.527 -2.035 0.000 0.311 319 F C -1.180 174.572 175.800 -0.080 0.000 1.128 319 F CA -1.283 56.570 58.000 -0.246 0.000 0.946 319 F CB 1.520 40.187 39.000 -0.556 0.000 1.336 319 F HN 0.374 nan 8.300 nan 0.000 0.457 320 R N 1.501 122.151 120.500 0.250 0.000 2.393 320 R HA 0.702 3.820 4.340 -2.036 0.000 0.310 320 R C -1.422 175.271 176.300 0.656 0.000 0.968 320 R CA -1.051 55.253 56.100 0.340 0.000 0.867 320 R CB 2.284 32.641 30.300 0.095 0.000 1.124 320 R HN 0.662 nan 8.270 nan 0.000 0.450 321 V N 3.089 123.422 119.914 0.699 0.000 2.498 321 V HA 0.640 3.538 4.120 -2.036 0.000 0.279 321 V C 0.899 177.347 176.094 0.589 0.000 1.048 321 V CA 0.290 63.007 62.300 0.695 0.000 0.967 321 V CB 1.009 33.179 31.823 0.578 0.000 0.988 321 V HN 1.099 nan 8.190 nan 0.000 0.473 322 G N 4.909 114.003 108.800 0.490 0.000 2.320 322 G HA2 0.335 3.073 3.960 -2.036 0.000 0.274 322 G HA3 0.335 3.073 3.960 -2.036 0.000 0.274 322 G C -1.155 173.375 174.900 -0.616 0.000 1.324 322 G CA -0.415 44.642 45.100 -0.072 0.000 0.957 322 G HN 1.013 nan 8.290 nan 0.000 0.481 323 R N -0.966 118.850 120.500 -1.139 0.000 2.739 323 R HA 0.645 3.763 4.340 -2.036 0.000 0.271 323 R C -0.775 175.062 176.300 -0.773 0.000 1.010 323 R CA -1.134 54.397 56.100 -0.950 0.000 0.897 323 R CB 0.639 30.241 30.300 -1.164 0.000 1.236 323 R HN 0.441 nan 8.270 nan 0.000 0.466 324 N N 1.361 119.886 118.700 -0.292 0.000 2.395 324 N HA -0.061 3.458 4.740 -2.036 0.000 0.246 324 N C 0.404 175.816 175.510 -0.163 0.000 1.246 324 N CA 0.066 53.050 53.050 -0.109 0.000 0.879 324 N CB 0.799 39.295 38.487 0.015 0.000 1.098 324 N HN 0.657 nan 8.380 nan 0.000 0.444 325 K N 1.251 121.593 120.400 -0.096 0.000 2.103 325 K HA -0.097 3.001 4.320 -2.036 0.000 0.207 325 K C -0.144 176.428 176.600 -0.047 0.000 1.048 325 K CA 1.383 57.627 56.287 -0.072 0.000 0.930 325 K CB 0.253 32.732 32.500 -0.035 0.000 0.716 325 K HN 0.443 nan 8.250 nan 0.000 0.444 326 R N -1.757 118.733 120.500 -0.016 0.000 2.574 326 R HA 0.275 3.393 4.340 -2.036 0.000 0.288 326 R C -0.084 176.262 176.300 0.075 0.000 1.004 326 R CA -0.156 55.960 56.100 0.026 0.000 0.895 326 R CB 1.848 32.166 30.300 0.031 0.000 1.191 326 R HN 0.036 nan 8.270 nan 0.000 0.444 327 A N 2.774 125.677 122.820 0.139 0.000 1.970 327 A HA -0.038 3.060 4.320 -2.036 0.000 0.216 327 A C -0.063 177.721 177.584 0.334 0.000 1.170 327 A CA 0.882 53.049 52.037 0.218 0.000 0.645 327 A CB 0.133 19.289 19.000 0.261 0.000 0.816 327 A HN 0.645 nan 8.150 nan 0.000 0.447 328 W N 0.182 121.569 121.300 0.144 0.000 2.554 328 W HA 0.566 4.003 4.660 -2.038 0.000 0.324 328 W C -1.944 174.566 176.519 -0.014 0.000 1.018 328 W CA -1.600 55.769 57.345 0.039 0.000 1.243 328 W CB 1.289 30.742 29.460 -0.012 0.000 1.345 328 W HN -0.111 nan 8.180 nan 0.000 0.441 329 V N 8.496 128.610 119.914 0.334 0.000 2.577 329 V HA 0.364 3.263 4.120 -2.036 0.000 0.303 329 V C 0.325 176.382 176.094 -0.062 0.000 1.042 329 V CA -0.732 61.593 62.300 0.043 0.000 0.872 329 V CB 1.360 33.169 31.823 -0.024 0.000 0.998 329 V HN 0.792 nan 8.190 nan 0.000 0.423 330 N N 3.737 122.268 118.700 -0.282 0.000 1.293 330 N HA -0.259 3.259 4.740 -2.036 0.000 0.140 330 N C 0.745 175.969 175.510 -0.475 0.000 0.753 330 N CA 2.149 54.778 53.050 -0.702 0.000 0.979 330 N CB -0.740 37.011 38.487 -1.228 0.000 1.228 330 N HN 1.014 nan 8.380 nan 0.000 0.509 331 N N 0.760 119.110 118.700 -0.584 0.000 2.320 331 N HA 0.260 3.778 4.740 -2.036 0.000 0.237 331 N C -0.463 174.968 175.510 -0.133 0.000 1.129 331 N CA -0.160 52.459 53.050 -0.718 0.000 0.854 331 N CB -0.337 37.795 38.487 -0.592 0.000 1.083 331 N HN 0.578 nan 8.380 nan 0.000 0.504 332 C N 0.616 119.890 119.300 -0.043 0.000 2.446 332 C HA 0.641 3.879 4.460 -2.036 0.000 0.329 332 C C -0.959 173.972 174.990 -0.098 0.000 1.166 332 C CA -0.502 58.499 59.018 -0.030 0.000 1.341 332 C CB 0.277 27.998 27.740 -0.031 0.000 1.970 332 C HN 0.156 nan 8.230 nan 0.000 0.452 333 V N 6.734 126.483 119.914 -0.274 0.000 2.370 333 V HA 0.507 3.405 4.120 -2.036 0.000 0.283 333 V C 0.549 176.576 176.094 -0.112 0.000 1.023 333 V CA -0.157 61.942 62.300 -0.336 0.000 0.857 333 V CB 1.548 32.945 31.823 -0.710 0.000 0.985 333 V HN 1.004 nan 8.190 nan 0.000 0.443 334 S N 6.225 121.926 115.700 0.002 0.000 2.565 334 S HA 0.739 3.987 4.470 -2.036 0.000 0.274 334 S C -0.569 174.058 174.600 0.045 0.000 1.309 334 S CA -0.592 57.623 58.200 0.025 0.000 1.043 334 S CB 1.107 64.336 63.200 0.049 0.000 0.939 334 S HN 0.480 nan 8.310 nan 0.000 0.504 335 I N 2.006 122.592 120.570 0.027 0.000 2.607 335 I HA 0.644 3.592 4.170 -2.036 0.000 0.290 335 I C 0.848 176.987 176.117 0.036 0.000 1.129 335 I CA 0.218 61.538 61.300 0.032 0.000 1.042 335 I CB 0.975 38.977 38.000 0.003 0.000 1.242 335 I HN 1.119 nan 8.210 nan 0.000 0.421 336 G N 5.359 114.196 108.800 0.062 0.000 2.481 336 G HA2 -0.216 2.523 3.960 -2.036 0.000 0.230 336 G HA3 -0.216 2.523 3.960 -2.036 0.000 0.230 336 G C 0.477 175.454 174.900 0.128 0.000 1.210 336 G CA -0.124 45.030 45.100 0.089 0.000 0.936 336 G HN 0.496 nan 8.290 nan 0.000 0.583 337 L N 1.816 123.113 121.223 0.123 0.000 2.456 337 L HA 0.039 3.158 4.340 -2.036 0.000 0.224 337 L C 3.040 179.965 176.870 0.092 0.000 1.148 337 L CA 1.920 56.843 54.840 0.140 0.000 0.825 337 L CB -0.381 41.732 42.059 0.090 0.000 0.937 337 L HN 0.717 nan 8.230 nan 0.000 0.450 338 S N -2.611 113.127 115.700 0.063 0.000 2.522 338 S HA -0.079 3.169 4.470 -2.036 0.000 0.227 338 S C 1.973 176.616 174.600 0.072 0.000 0.986 338 S CA 0.847 59.072 58.200 0.041 0.000 0.929 338 S CB 0.257 63.470 63.200 0.021 0.000 0.769 338 S HN 0.325 nan 8.310 nan 0.000 0.529 339 S N 0.224 115.975 115.700 0.086 0.000 2.452 339 S HA 0.296 3.545 4.470 -2.036 0.000 0.225 339 S C 0.754 175.383 174.600 0.049 0.000 1.057 339 S CA 0.577 58.813 58.200 0.059 0.000 0.949 339 S CB -0.219 62.999 63.200 0.031 0.000 0.836 339 S HN 0.994 nan 8.310 nan 0.000 0.518 340 C N -0.982 118.376 119.300 0.098 0.000 3.275 340 C HA 0.829 4.068 4.460 -2.036 0.000 0.340 340 C C -1.556 173.648 174.990 0.357 0.000 1.366 340 C CA -1.527 57.515 59.018 0.039 0.000 1.227 340 C CB 0.471 27.904 27.740 -0.512 0.000 1.512 340 C HN 0.405 nan 8.230 nan 0.000 0.461 341 F N 0.907 121.034 119.950 0.295 0.000 2.628 341 F HA 0.830 4.136 4.527 -2.035 0.000 0.309 341 F C -1.874 174.232 175.800 0.510 0.000 1.108 341 F CA -0.822 57.400 58.000 0.371 0.000 0.971 341 F CB 1.755 40.884 39.000 0.216 0.000 1.279 341 F HN 0.884 nan 8.300 nan 0.000 0.441 342 L N 5.087 125.889 121.223 -0.702 0.000 2.464 342 L HA 0.377 3.495 4.340 -2.036 0.000 0.266 342 L C -0.807 175.422 176.870 -1.068 0.000 0.965 342 L CA -0.538 54.006 54.840 -0.494 0.000 0.833 342 L CB 1.932 43.974 42.059 -0.028 0.000 1.296 342 L HN 0.726 nan 8.230 nan 0.000 0.405 343 E N 5.478 125.362 120.200 -0.527 0.000 2.467 343 E HA 0.046 3.174 4.350 -2.036 0.000 0.264 343 E C -2.015 174.620 176.600 0.060 0.000 1.020 343 E CA -1.063 55.257 56.400 -0.133 0.000 0.945 343 E CB 0.301 30.256 29.700 0.426 0.000 0.942 343 E HN 0.441 nan 8.360 nan 0.000 0.449 344 P HA -0.024 nan 4.420 nan 0.000 0.271 344 P C 0.689 178.172 177.300 0.304 0.000 1.535 344 P CA -0.102 63.111 63.100 0.189 0.000 0.820 344 P CB -0.031 31.701 31.700 0.054 0.000 1.606 345 L N 1.470 122.806 121.223 0.187 0.000 2.265 345 L HA -0.115 3.004 4.340 -2.036 0.000 0.215 345 L C 1.371 178.193 176.870 -0.079 0.000 1.117 345 L CA 2.001 56.683 54.840 -0.263 0.000 0.782 345 L CB -0.720 41.024 42.059 -0.526 0.000 0.914 345 L HN 0.112 nan 8.230 nan 0.000 0.441 346 D N -2.943 117.497 120.400 0.066 0.000 2.469 346 D HA 0.021 3.439 4.640 -2.036 0.000 0.213 346 D C 0.570 176.975 176.300 0.174 0.000 1.135 346 D CA 0.815 54.952 54.000 0.228 0.000 0.834 346 D CB -0.384 40.635 40.800 0.366 0.000 1.009 346 D HN 0.207 nan 8.370 nan 0.000 0.507 347 S N -0.002 115.747 115.700 0.081 0.000 3.405 347 S HA -0.236 3.013 4.470 -2.036 0.000 0.373 347 S C 0.788 175.381 174.600 -0.011 0.000 0.939 347 S CA 0.995 59.215 58.200 0.034 0.000 1.295 347 S CB -3.111 60.137 63.200 0.080 0.000 0.919 347 S HN 0.590 nan 8.310 nan 0.000 0.535 348 T N -3.554 110.906 114.554 -0.157 0.000 3.040 348 T HA 0.510 3.638 4.350 -2.036 0.000 0.266 348 T C 1.887 176.116 174.700 -0.785 0.000 1.005 348 T CA 0.490 62.342 62.100 -0.413 0.000 0.906 348 T CB 0.322 68.857 68.868 -0.556 0.000 1.082 348 T HN 0.765 nan 8.240 nan 0.000 0.531 349 G N 2.355 110.893 108.800 -0.437 0.000 2.446 349 G HA2 -0.077 2.662 3.960 -2.036 0.000 0.217 349 G HA3 -0.077 2.662 3.960 -2.036 0.000 0.217 349 G C 1.311 176.127 174.900 -0.140 0.000 1.168 349 G CA 0.846 45.803 45.100 -0.238 0.000 0.771 349 G HN 0.561 nan 8.290 nan 0.000 0.551 350 I N -0.940 119.565 120.570 -0.108 0.000 2.500 350 I HA -0.023 2.926 4.170 -2.036 0.000 0.252 350 I C 2.374 178.288 176.117 -0.339 0.000 1.142 350 I CA 0.502 61.754 61.300 -0.081 0.000 1.451 350 I CB -0.212 37.835 38.000 0.079 0.000 1.093 350 I HN 0.218 nan 8.210 nan 0.000 0.430 351 Y N 1.821 121.791 120.300 -0.551 0.000 2.102 351 Y HA -0.339 2.987 4.550 -2.040 0.000 0.280 351 Y C 2.152 177.620 175.900 -0.720 0.000 1.178 351 Y CA 1.669 59.169 58.100 -1.000 0.000 1.146 351 Y CB -0.500 37.658 38.460 -0.502 0.000 0.968 351 Y HN 0.028 nan 8.280 nan 0.000 0.504 352 F N -0.153 119.504 119.950 -0.488 0.000 2.216 352 F HA -0.198 3.106 4.527 -2.039 0.000 0.300 352 F C 2.256 177.830 175.800 -0.377 0.000 1.085 352 F CA 0.945 58.704 58.000 -0.400 0.000 1.326 352 F CB -1.212 37.733 39.000 -0.091 0.000 1.027 352 F HN 0.128 nan 8.300 nan 0.000 0.497 353 I N -0.735 119.720 120.570 -0.192 0.000 2.110 353 I HA -0.326 2.623 4.170 -2.036 0.000 0.236 353 I C 2.568 178.542 176.117 -0.237 0.000 1.068 353 I CA 1.555 62.757 61.300 -0.163 0.000 1.333 353 I CB -0.873 37.044 38.000 -0.139 0.000 1.054 353 I HN 0.156 nan 8.210 nan 0.000 0.402 354 Y N 0.832 120.951 120.300 -0.302 0.000 2.352 354 Y HA 0.130 3.456 4.550 -2.040 0.000 0.292 354 Y C 2.374 178.065 175.900 -0.347 0.000 1.136 354 Y CA 0.450 58.327 58.100 -0.372 0.000 1.227 354 Y CB -1.283 36.958 38.460 -0.366 0.000 0.991 354 Y HN 0.031 nan 8.280 nan 0.000 0.545 355 A N 1.549 124.090 122.820 -0.466 0.000 1.898 355 A HA 0.027 3.125 4.320 -2.036 0.000 0.216 355 A C 2.509 180.064 177.584 -0.048 0.000 1.181 355 A CA 1.772 53.678 52.037 -0.218 0.000 0.620 355 A CB -1.344 17.379 19.000 -0.462 0.000 0.819 355 A HN 0.610 nan 8.150 nan 0.000 0.442 356 A N -0.320 122.455 122.820 -0.075 0.000 1.933 356 A HA -0.023 3.075 4.320 -2.036 0.000 0.218 356 A C 2.166 179.831 177.584 0.134 0.000 1.175 356 A CA 1.475 53.555 52.037 0.072 0.000 0.628 356 A CB -0.550 18.507 19.000 0.095 0.000 0.814 356 A HN 0.470 nan 8.150 nan 0.000 0.444 357 L N -2.355 118.820 121.223 -0.080 0.000 2.027 357 L HA -0.166 2.952 4.340 -2.036 0.000 0.206 357 L C 2.548 179.255 176.870 -0.271 0.000 1.074 357 L CA 1.731 56.419 54.840 -0.252 0.000 0.745 357 L CB -0.709 41.003 42.059 -0.578 0.000 0.898 357 L HN 0.579 nan 8.230 nan 0.000 0.433 358 Y N 0.760 120.795 120.300 -0.442 0.000 2.114 358 Y HA -0.344 2.984 4.550 -2.037 0.000 0.282 358 Y C 2.747 178.674 175.900 0.046 0.000 1.165 358 Y CA 1.760 59.766 58.100 -0.157 0.000 1.148 358 Y CB -0.033 38.370 38.460 -0.096 0.000 0.972 358 Y HN 0.192 nan 8.280 nan 0.000 0.504 359 Q N -0.387 119.531 119.800 0.198 0.000 2.172 359 Q HA -0.115 3.003 4.340 -2.036 0.000 0.200 359 Q C 2.326 178.682 176.000 0.593 0.000 0.964 359 Q CA 1.227 57.216 55.803 0.310 0.000 0.855 359 Q CB -0.605 28.240 28.738 0.178 0.000 0.918 359 Q HN 0.558 nan 8.270 nan 0.000 0.444 360 L N 0.220 121.723 121.223 0.466 0.000 2.046 360 L HA -0.117 3.001 4.340 -2.036 0.000 0.208 360 L C 2.104 179.141 176.870 0.278 0.000 1.077 360 L CA 1.411 56.346 54.840 0.159 0.000 0.747 360 L CB -0.620 41.370 42.059 -0.115 0.000 0.896 360 L HN -0.077 nan 8.230 nan 0.000 0.432 361 V N -0.156 119.892 119.914 0.223 0.000 2.427 361 V HA -0.211 2.687 4.120 -2.036 0.000 0.248 361 V C 2.642 178.789 176.094 0.088 0.000 1.051 361 V CA 1.498 63.898 62.300 0.166 0.000 1.048 361 V CB -0.821 31.052 31.823 0.083 0.000 0.666 361 V HN 0.403 nan 8.190 nan 0.000 0.456 362 K N -0.179 120.215 120.400 -0.010 0.000 2.209 362 K HA -0.108 2.990 4.320 -2.036 0.000 0.204 362 K C 1.159 177.656 176.600 -0.172 0.000 1.048 362 K CA 1.238 57.436 56.287 -0.148 0.000 0.940 362 K CB -0.316 32.019 32.500 -0.275 0.000 0.729 362 K HN 0.629 nan 8.250 nan 0.000 0.451 363 H N -1.702 117.492 119.070 0.206 0.000 2.475 363 H HA 0.178 3.512 4.556 -2.037 0.000 0.276 363 H C -0.736 174.771 175.328 0.299 0.000 1.126 363 H CA -0.650 55.556 56.048 0.264 0.000 1.023 363 H CB -0.353 29.647 29.762 0.396 0.000 1.669 363 H HN -0.078 nan 8.280 nan 0.000 0.573 364 F N 4.407 124.450 119.950 0.155 0.000 2.578 364 F HA 0.139 3.444 4.527 -2.037 0.000 0.376 364 F C -1.768 174.086 175.800 0.089 0.000 1.085 364 F CA -2.051 56.003 58.000 0.090 0.000 1.260 364 F CB 0.652 39.658 39.000 0.011 0.000 1.095 364 F HN 0.140 nan 8.300 nan 0.000 0.573 365 P HA 0.259 nan 4.420 nan 0.000 0.280 365 P C -1.547 175.527 177.300 -0.377 0.000 1.272 365 P CA -0.526 62.369 63.100 -0.342 0.000 0.819 365 P CB 1.404 32.805 31.700 -0.499 0.000 1.122 366 D N -2.314 117.900 120.400 -0.310 0.000 2.549 366 D HA 0.187 3.605 4.640 -2.036 0.000 0.270 366 D C 0.993 177.039 176.300 -0.423 0.000 1.181 366 D CA -0.442 53.407 54.000 -0.251 0.000 1.070 366 D CB -0.713 40.021 40.800 -0.110 0.000 1.154 366 D HN 0.337 nan 8.370 nan 0.000 0.602 367 T N -3.547 110.877 114.554 -0.216 0.000 3.163 367 T HA -0.079 3.049 4.350 -2.036 0.000 0.260 367 T C 1.452 176.168 174.700 0.027 0.000 1.156 367 T CA 0.847 62.888 62.100 -0.099 0.000 1.072 367 T CB -0.714 68.161 68.868 0.012 0.000 0.937 367 T HN 0.411 nan 8.240 nan 0.000 0.528 368 S N 0.304 115.978 115.700 -0.044 0.000 2.548 368 S HA 0.204 3.452 4.470 -2.036 0.000 0.215 368 S C 0.516 175.213 174.600 0.161 0.000 0.976 368 S CA -0.721 57.509 58.200 0.050 0.000 0.908 368 S CB -1.051 62.152 63.200 0.006 0.000 0.781 368 S HN 0.407 nan 8.310 nan 0.000 0.519 369 F N 2.232 122.216 119.950 0.058 0.000 2.738 369 F HA -0.145 3.160 4.527 -2.036 0.000 0.232 369 F C 0.326 176.140 175.800 0.024 0.000 1.025 369 F CA 0.505 58.562 58.000 0.095 0.000 0.895 369 F CB -2.052 37.096 39.000 0.246 0.000 0.839 369 F HN 0.292 nan 8.300 nan 0.000 0.850 370 D N 3.118 123.551 120.400 0.055 0.000 2.502 370 D HA -0.019 3.400 4.640 -2.036 0.000 0.249 370 D C -0.895 175.383 176.300 -0.037 0.000 1.188 370 D CA -1.395 52.613 54.000 0.013 0.000 0.890 370 D CB 0.900 41.692 40.800 -0.014 0.000 1.140 370 D HN 0.095 nan 8.370 nan 0.000 0.505 371 P HA -0.124 nan 4.420 nan 0.000 0.225 371 P C 1.043 178.268 177.300 -0.127 0.000 1.148 371 P CA 0.803 63.844 63.100 -0.099 0.000 0.779 371 P CB 0.254 31.928 31.700 -0.044 0.000 0.780 372 R N -0.542 119.914 120.500 -0.073 0.000 2.148 372 R HA 0.024 3.142 4.340 -2.036 0.000 0.227 372 R C 2.447 178.718 176.300 -0.048 0.000 1.103 372 R CA 0.851 56.924 56.100 -0.045 0.000 0.983 372 R CB -0.689 29.605 30.300 -0.010 0.000 0.874 372 R HN 0.267 nan 8.270 nan 0.000 0.451 373 L N 0.227 121.395 121.223 -0.092 0.000 2.044 373 L HA -0.117 3.001 4.340 -2.036 0.000 0.205 373 L C 2.582 179.291 176.870 -0.268 0.000 1.075 373 L CA 1.401 56.206 54.840 -0.059 0.000 0.747 373 L CB -0.583 41.456 42.059 -0.034 0.000 0.903 373 L HN 0.230 nan 8.230 nan 0.000 0.435 374 S N -0.849 114.425 115.700 -0.710 0.000 2.383 374 S HA -0.167 3.081 4.470 -2.036 0.000 0.227 374 S C 1.560 175.980 174.600 -0.299 0.000 1.026 374 S CA 1.104 58.710 58.200 -0.990 0.000 0.981 374 S CB -0.471 61.755 63.200 -1.624 0.000 0.818 374 S HN 0.331 nan 8.310 nan 0.000 0.472 375 D N 2.757 123.034 120.400 -0.206 0.000 2.104 375 D HA -0.030 3.388 4.640 -2.036 0.000 0.194 375 D C 2.293 178.570 176.300 -0.037 0.000 0.994 375 D CA 1.666 55.614 54.000 -0.086 0.000 0.830 375 D CB -0.771 39.992 40.800 -0.061 0.000 0.959 375 D HN 0.555 nan 8.370 nan 0.000 0.452 376 A N 0.238 123.049 122.820 -0.016 0.000 1.930 376 A HA -0.142 2.957 4.320 -2.036 0.000 0.217 376 A C 2.124 179.630 177.584 -0.131 0.000 1.175 376 A CA 1.003 53.053 52.037 0.022 0.000 0.627 376 A CB -0.965 18.139 19.000 0.175 0.000 0.815 376 A HN 0.263 nan 8.150 nan 0.000 0.443 377 F N 1.539 121.225 119.950 -0.440 0.000 2.102 377 F HA -0.219 3.087 4.527 -2.036 0.000 0.298 377 F C 2.034 177.760 175.800 -0.123 0.000 1.105 377 F CA 2.099 59.822 58.000 -0.463 0.000 1.239 377 F CB -0.271 38.675 39.000 -0.090 0.000 0.991 377 F HN 0.199 nan 8.300 nan 0.000 0.474 378 N N 0.981 119.708 118.700 0.046 0.000 2.104 378 N HA -0.194 3.325 4.740 -2.036 0.000 0.190 378 N C 1.998 177.445 175.510 -0.105 0.000 1.024 378 N CA 1.626 54.664 53.050 -0.021 0.000 0.853 378 N CB -0.946 37.575 38.487 0.057 0.000 1.008 378 N HN 0.456 nan 8.380 nan 0.000 0.424 379 A N 1.413 124.194 122.820 -0.066 0.000 1.972 379 A HA -0.118 2.980 4.320 -2.036 0.000 0.219 379 A C 2.022 179.603 177.584 -0.004 0.000 1.169 379 A CA 1.159 53.180 52.037 -0.027 0.000 0.635 379 A CB -0.223 18.774 19.000 -0.004 0.000 0.810 379 A HN 0.170 nan 8.150 nan 0.000 0.446 380 E N -0.051 120.123 120.200 -0.042 0.000 2.106 380 E HA -0.126 3.002 4.350 -2.036 0.000 0.192 380 E C 1.964 178.601 176.600 0.062 0.000 0.984 380 E CA 0.808 57.259 56.400 0.086 0.000 0.806 380 E CB -0.296 29.442 29.700 0.062 0.000 0.750 380 E HN 0.565 nan 8.360 nan 0.000 0.458 381 I N 0.755 121.218 120.570 -0.178 0.000 2.202 381 I HA -0.175 2.773 4.170 -2.036 0.000 0.242 381 I C 2.547 178.601 176.117 -0.104 0.000 1.091 381 I CA 0.650 61.830 61.300 -0.201 0.000 1.368 381 I CB -1.300 36.485 38.000 -0.359 0.000 1.058 381 I HN -0.083 nan 8.210 nan 0.000 0.410 382 V N 0.922 120.799 119.914 -0.062 0.000 2.252 382 V HA -0.345 2.554 4.120 -2.036 0.000 0.249 382 V C 2.656 178.787 176.094 0.062 0.000 1.056 382 V CA 2.286 64.585 62.300 -0.000 0.000 1.022 382 V CB -1.038 30.789 31.823 0.005 0.000 0.641 382 V HN 0.508 nan 8.190 nan 0.000 0.445 383 H N -0.655 118.398 119.070 -0.028 0.000 2.352 383 H HA -0.221 3.111 4.556 -2.040 0.000 0.299 383 H C 2.368 177.650 175.328 -0.076 0.000 1.097 383 H CA 2.366 58.394 56.048 -0.033 0.000 1.311 383 H CB 0.047 29.789 29.762 -0.033 0.000 1.377 383 H HN 0.402 nan 8.280 nan 0.000 0.504 384 M N -0.126 119.350 119.600 -0.207 0.000 2.065 384 M HA -0.212 3.046 4.480 -2.036 0.000 0.259 384 M C 2.215 178.410 176.300 -0.175 0.000 1.069 384 M CA 1.909 57.017 55.300 -0.320 0.000 1.110 384 M CB -0.420 32.040 32.600 -0.233 0.000 1.328 384 M HN 0.262 nan 8.290 nan 0.000 0.405 385 F N 1.370 121.128 119.950 -0.321 0.000 2.113 385 F HA -0.219 3.086 4.527 -2.037 0.000 0.297 385 F C 1.696 177.427 175.800 -0.117 0.000 1.103 385 F CA 2.102 59.888 58.000 -0.356 0.000 1.248 385 F CB -0.455 38.280 39.000 -0.442 0.000 0.999 385 F HN 0.236 nan 8.300 nan 0.000 0.475 386 D N 0.166 120.533 120.400 -0.055 0.000 2.144 386 D HA -0.144 3.275 4.640 -2.036 0.000 0.200 386 D C 1.847 178.100 176.300 -0.078 0.000 0.978 386 D CA 1.312 55.265 54.000 -0.079 0.000 0.833 386 D CB -0.489 40.330 40.800 0.031 0.000 0.961 386 D HN 0.305 nan 8.370 nan 0.000 0.470 387 D N -0.472 119.899 120.400 -0.048 0.000 2.144 387 D HA -0.088 3.330 4.640 -2.036 0.000 0.200 387 D C 2.065 178.493 176.300 0.214 0.000 0.978 387 D CA 0.529 54.574 54.000 0.075 0.000 0.833 387 D CB -0.326 40.476 40.800 0.003 0.000 0.961 387 D HN 0.201 nan 8.370 nan 0.000 0.470 388 C N 0.442 119.881 119.300 0.232 0.000 2.446 388 C HA -0.008 3.231 4.460 -2.036 0.000 0.277 388 C C 2.605 177.634 174.990 0.065 0.000 1.275 388 C CA 0.063 59.313 59.018 0.387 0.000 1.727 388 C CB -0.634 27.396 27.740 0.484 0.000 2.010 388 C HN 0.349 nan 8.230 nan 0.000 0.486 389 R N 1.136 121.509 120.500 -0.213 0.000 2.083 389 R HA -0.167 2.951 4.340 -2.036 0.000 0.237 389 R C 1.558 177.831 176.300 -0.046 0.000 1.137 389 R CA 2.201 58.153 56.100 -0.247 0.000 0.951 389 R CB -0.529 29.501 30.300 -0.449 0.000 0.851 389 R HN 0.447 nan 8.270 nan 0.000 0.434 390 D N -0.247 120.154 120.400 0.002 0.000 2.144 390 D HA -0.162 3.257 4.640 -2.036 0.000 0.199 390 D C 1.547 177.871 176.300 0.039 0.000 0.984 390 D CA 1.007 55.067 54.000 0.101 0.000 0.834 390 D CB -0.340 40.550 40.800 0.149 0.000 0.955 390 D HN 0.225 nan 8.370 nan 0.000 0.465 391 F N 0.986 120.789 119.950 -0.245 0.000 2.146 391 F HA -0.172 3.136 4.527 -2.031 0.000 0.298 391 F C 2.175 177.754 175.800 -0.367 0.000 1.096 391 F CA 0.875 58.529 58.000 -0.577 0.000 1.275 391 F CB -0.151 37.979 39.000 -1.451 0.000 1.008 391 F HN -0.224 nan 8.300 nan 0.000 0.480 392 V N 0.549 120.403 119.914 -0.100 0.000 2.287 392 V HA -0.358 2.541 4.120 -2.036 0.000 0.248 392 V C 2.440 178.519 176.094 -0.025 0.000 1.053 392 V CA 2.396 64.624 62.300 -0.120 0.000 1.027 392 V CB -0.828 30.985 31.823 -0.017 0.000 0.646 392 V HN 0.460 nan 8.190 nan 0.000 0.447 393 Q N -0.437 119.403 119.800 0.066 0.000 2.170 393 Q HA -0.200 2.918 4.340 -2.036 0.000 0.203 393 Q C 2.213 178.124 176.000 -0.150 0.000 0.976 393 Q CA 1.631 57.546 55.803 0.186 0.000 0.858 393 Q CB -0.211 28.709 28.738 0.303 0.000 0.907 393 Q HN 0.667 nan 8.270 nan 0.000 0.433 394 A N 0.011 122.536 122.820 -0.492 0.000 2.019 394 A HA -0.209 2.889 4.320 -2.036 0.000 0.219 394 A C 1.396 178.446 177.584 -0.889 0.000 1.164 394 A CA 1.627 52.974 52.037 -1.151 0.000 0.644 394 A CB -0.702 17.875 19.000 -0.705 0.000 0.805 394 A HN 0.502 nan 8.150 nan 0.000 0.449 395 H N -2.163 116.436 119.070 -0.784 0.000 2.353 395 H HA -0.111 3.223 4.556 -2.037 0.000 0.300 395 H C 1.692 176.832 175.328 -0.314 0.000 1.090 395 H CA 2.006 57.629 56.048 -0.707 0.000 1.327 395 H CB -0.435 28.726 29.762 -1.002 0.000 1.383 395 H HN 0.621 nan 8.280 nan 0.000 0.508 396 Y N -0.021 120.302 120.300 0.038 0.000 2.220 396 Y HA -0.109 3.219 4.550 -2.036 0.000 0.291 396 Y C 1.974 177.953 175.900 0.131 0.000 1.129 396 Y CA 1.037 59.270 58.100 0.223 0.000 1.161 396 Y CB -0.501 38.070 38.460 0.185 0.000 0.997 396 Y HN 0.295 nan 8.280 nan 0.000 0.522 397 F N -2.427 117.669 119.950 0.243 0.000 2.780 397 F HA 0.176 3.481 4.527 -2.037 0.000 0.299 397 F C 1.555 177.385 175.800 0.049 0.000 1.146 397 F CA 0.713 58.782 58.000 0.115 0.000 1.428 397 F CB -1.337 37.706 39.000 0.073 0.000 1.115 397 F HN -0.242 nan 8.300 nan 0.000 0.583 398 T N -1.085 113.463 114.554 -0.010 0.000 3.044 398 T HA -0.017 3.112 4.350 -2.036 0.000 0.255 398 T C 1.016 175.713 174.700 -0.005 0.000 1.073 398 T CA 0.844 62.933 62.100 -0.019 0.000 1.125 398 T CB -0.355 68.412 68.868 -0.168 0.000 0.908 398 T HN 0.343 nan 8.240 nan 0.000 0.480 399 T N 1.456 116.038 114.554 0.046 0.000 2.939 399 T HA -0.006 3.122 4.350 -2.036 0.000 0.319 399 T C 1.084 175.788 174.700 0.007 0.000 1.082 399 T CA 0.142 62.267 62.100 0.043 0.000 1.133 399 T CB 0.362 69.292 68.868 0.104 0.000 1.019 399 T HN 0.104 nan 8.240 nan 0.000 0.548 400 S N 2.988 118.663 115.700 -0.043 0.000 2.540 400 S HA 0.210 3.458 4.470 -2.036 0.000 0.218 400 S C 0.751 175.310 174.600 -0.068 0.000 0.977 400 S CA -0.303 57.871 58.200 -0.042 0.000 0.918 400 S CB 0.100 63.276 63.200 -0.041 0.000 0.806 400 S HN 0.589 nan 8.310 nan 0.000 0.496 401 R N 2.895 123.306 120.500 -0.148 0.000 2.538 401 R HA 0.016 3.134 4.340 -2.036 0.000 0.282 401 R C 0.115 176.407 176.300 -0.013 0.000 1.009 401 R CA 0.683 56.659 56.100 -0.207 0.000 1.063 401 R CB 0.134 30.034 30.300 -0.668 0.000 0.945 401 R HN 0.310 nan 8.270 nan 0.000 0.414 402 D N 1.395 121.807 120.400 0.020 0.000 2.602 402 D HA -0.074 3.344 4.640 -2.036 0.000 0.265 402 D C 0.121 176.487 176.300 0.111 0.000 1.454 402 D CA -0.098 53.954 54.000 0.087 0.000 0.795 402 D CB 0.043 40.880 40.800 0.062 0.000 1.140 402 D HN 0.582 nan 8.370 nan 0.000 0.486 403 D N 0.866 121.333 120.400 0.111 0.000 2.347 403 D HA -0.066 3.352 4.640 -2.036 0.000 0.215 403 D C 0.573 176.982 176.300 0.180 0.000 0.976 403 D CA 0.574 54.644 54.000 0.117 0.000 0.884 403 D CB 0.103 40.945 40.800 0.070 0.000 0.915 403 D HN 0.308 nan 8.370 nan 0.000 0.526 404 T N -4.264 110.452 114.554 0.269 0.000 2.883 404 T HA 0.393 3.522 4.350 -2.036 0.000 0.296 404 T C -2.475 172.346 174.700 0.201 0.000 1.117 404 T CA -1.596 60.653 62.100 0.248 0.000 1.006 404 T CB 2.368 71.413 68.868 0.295 0.000 1.191 404 T HN -0.421 nan 8.240 nan 0.000 0.508 405 P HA -0.026 nan 4.420 nan 0.000 0.216 405 P C 1.256 178.501 177.300 -0.092 0.000 1.153 405 P CA 0.690 63.913 63.100 0.205 0.000 0.858 405 P CB -0.131 31.812 31.700 0.405 0.000 0.789 406 F N -1.000 118.622 119.950 -0.547 0.000 2.065 406 F HA -0.195 3.110 4.527 -2.037 0.000 0.298 406 F C 1.877 177.237 175.800 -0.732 0.000 1.112 406 F CA 1.605 58.900 58.000 -1.176 0.000 1.212 406 F CB -0.983 37.445 39.000 -0.953 0.000 0.975 406 F HN -0.112 nan 8.300 nan 0.000 0.476 407 W N 0.278 121.491 121.300 -0.145 0.000 2.388 407 W HA -0.070 3.367 4.660 -2.037 0.000 0.294 407 W C 2.294 178.689 176.519 -0.206 0.000 1.212 407 W CA 0.742 57.989 57.345 -0.163 0.000 1.271 407 W CB -0.621 28.838 29.460 -0.002 0.000 1.126 407 W HN 0.021 nan 8.180 nan 0.000 0.535 408 L N 0.117 121.356 121.223 0.026 0.000 2.017 408 L HA -0.229 2.889 4.340 -2.036 0.000 0.208 408 L C 2.708 179.520 176.870 -0.097 0.000 1.073 408 L CA 1.441 56.264 54.840 -0.028 0.000 0.745 408 L CB -1.228 40.893 42.059 0.104 0.000 0.894 408 L HN 0.011 nan 8.230 nan 0.000 0.432 409 A N -0.064 122.676 122.820 -0.133 0.000 1.940 409 A HA -0.225 2.874 4.320 -2.036 0.000 0.219 409 A C 2.081 179.556 177.584 -0.182 0.000 1.176 409 A CA 1.902 53.870 52.037 -0.116 0.000 0.631 409 A CB -0.597 18.314 19.000 -0.147 0.000 0.814 409 A HN 0.459 nan 8.150 nan 0.000 0.446 410 N N -0.396 118.112 118.700 -0.321 0.000 2.188 410 N HA -0.106 3.412 4.740 -2.036 0.000 0.184 410 N C 1.865 177.365 175.510 -0.017 0.000 1.018 410 N CA 1.098 54.033 53.050 -0.190 0.000 0.858 410 N CB -0.318 38.059 38.487 -0.183 0.000 0.989 410 N HN 0.523 nan 8.380 nan 0.000 0.426 411 R N -0.409 120.024 120.500 -0.112 0.000 2.092 411 R HA -0.030 3.088 4.340 -2.036 0.000 0.231 411 R C 1.053 177.251 176.300 -0.169 0.000 1.119 411 R CA 1.155 57.135 56.100 -0.201 0.000 0.970 411 R CB -0.068 29.929 30.300 -0.505 0.000 0.864 411 R HN 0.527 nan 8.270 nan 0.000 0.440 412 H N -2.015 117.077 119.070 0.037 0.000 2.927 412 H HA 0.151 3.485 4.556 -2.036 0.000 0.255 412 H C 0.495 175.821 175.328 -0.003 0.000 0.974 412 H CA -0.145 55.912 56.048 0.015 0.000 1.199 412 H CB 0.811 30.583 29.762 0.017 0.000 1.447 412 H HN 0.006 nan 8.280 nan 0.000 0.467 413 D N 0.516 120.973 120.400 0.095 0.000 2.433 413 D HA 0.135 3.553 4.640 -2.036 0.000 0.211 413 D C 0.008 176.309 176.300 0.002 0.000 1.114 413 D CA 0.102 54.131 54.000 0.048 0.000 0.837 413 D CB 0.850 41.684 40.800 0.056 0.000 0.984 413 D HN 0.239 nan 8.370 nan 0.000 0.505 414 L N 0.761 121.984 121.223 0.001 0.000 2.395 414 L HA 0.349 3.467 4.340 -2.036 0.000 0.269 414 L C 0.893 177.720 176.870 -0.072 0.000 1.133 414 L CA -0.613 54.217 54.840 -0.016 0.000 0.812 414 L CB 1.126 43.222 42.059 0.061 0.000 1.125 414 L HN -0.277 nan 8.230 nan 0.000 0.452 415 R N 2.118 122.517 120.500 -0.167 0.000 2.234 415 R HA 0.454 3.572 4.340 -2.036 0.000 0.324 415 R C -1.364 174.801 176.300 -0.224 0.000 1.054 415 R CA -0.690 55.242 56.100 -0.280 0.000 0.912 415 R CB 0.656 30.643 30.300 -0.521 0.000 1.030 415 R HN 0.384 nan 8.270 nan 0.000 0.455 416 L N 3.445 124.606 121.223 -0.104 0.000 2.317 416 L HA 0.289 3.407 4.340 -2.036 0.000 0.281 416 L C 0.120 177.040 176.870 0.084 0.000 1.024 416 L CA 0.009 54.857 54.840 0.013 0.000 0.810 416 L CB 1.841 43.812 42.059 -0.147 0.000 1.240 416 L HN 0.770 nan 8.230 nan 0.000 0.427 417 S N 0.653 116.490 115.700 0.228 0.000 2.584 417 S HA 0.087 3.336 4.470 -2.036 0.000 0.270 417 S C 0.703 175.366 174.600 0.104 0.000 1.346 417 S CA -0.529 57.791 58.200 0.201 0.000 1.018 417 S CB 0.608 63.941 63.200 0.221 0.000 0.899 417 S HN 0.615 nan 8.310 nan 0.000 0.542 418 D N 1.914 122.365 120.400 0.085 0.000 2.123 418 D HA -0.104 3.314 4.640 -2.036 0.000 0.196 418 D C 2.254 178.594 176.300 0.067 0.000 0.992 418 D CA 1.885 55.919 54.000 0.057 0.000 0.833 418 D CB -0.932 39.899 40.800 0.052 0.000 0.954 418 D HN 0.738 nan 8.370 nan 0.000 0.455 419 A N 0.737 123.614 122.820 0.094 0.000 1.883 419 A HA -0.195 2.904 4.320 -2.036 0.000 0.217 419 A C 2.262 179.915 177.584 0.116 0.000 1.186 419 A CA 1.203 53.304 52.037 0.107 0.000 0.624 419 A CB -0.702 18.377 19.000 0.131 0.000 0.822 419 A HN 0.225 nan 8.150 nan 0.000 0.444 420 I N -0.383 120.272 120.570 0.141 0.000 2.315 420 I HA -0.155 2.793 4.170 -2.036 0.000 0.248 420 I C 2.136 178.322 176.117 0.116 0.000 1.117 420 I CA 1.584 62.993 61.300 0.181 0.000 1.404 420 I CB -0.272 37.898 38.000 0.282 0.000 1.071 420 I HN 0.259 nan 8.210 nan 0.000 0.419 421 K N -0.067 120.356 120.400 0.039 0.000 2.097 421 K HA -0.237 2.861 4.320 -2.036 0.000 0.206 421 K C 2.107 178.708 176.600 0.002 0.000 1.049 421 K CA 1.764 58.036 56.287 -0.025 0.000 0.933 421 K CB -0.213 32.260 32.500 -0.046 0.000 0.717 421 K HN 0.415 nan 8.250 nan 0.000 0.442 422 E N 1.250 121.465 120.200 0.026 0.000 2.047 422 E HA -0.170 2.958 4.350 -2.036 0.000 0.191 422 E C 1.699 178.316 176.600 0.029 0.000 0.987 422 E CA 1.224 57.639 56.400 0.026 0.000 0.799 422 E CB 0.233 29.954 29.700 0.036 0.000 0.752 422 E HN 0.148 nan 8.360 nan 0.000 0.449 423 K N -0.024 120.397 120.400 0.035 0.000 2.032 423 K HA -0.138 2.961 4.320 -2.036 0.000 0.209 423 K C 2.148 178.767 176.600 0.032 0.000 1.048 423 K CA 1.440 57.726 56.287 -0.003 0.000 0.927 423 K CB -0.100 32.360 32.500 -0.067 0.000 0.712 423 K HN 0.054 nan 8.250 nan 0.000 0.441 424 V N 1.763 121.713 119.914 0.059 0.000 2.343 424 V HA -0.249 2.649 4.120 -2.036 0.000 0.247 424 V C 2.365 178.475 176.094 0.027 0.000 1.051 424 V CA 1.658 63.973 62.300 0.025 0.000 1.036 424 V CB -0.405 31.418 31.823 -0.000 0.000 0.654 424 V HN 0.358 nan 8.190 nan 0.000 0.451 425 Q N -0.346 119.461 119.800 0.011 0.000 2.172 425 Q HA -0.115 3.003 4.340 -2.036 0.000 0.200 425 Q C 2.449 178.459 176.000 0.017 0.000 0.964 425 Q CA 1.117 56.921 55.803 0.001 0.000 0.855 425 Q CB -0.192 28.539 28.738 -0.011 0.000 0.918 425 Q HN 0.643 nan 8.270 nan 0.000 0.444 426 R N -0.394 120.129 120.500 0.039 0.000 2.075 426 R HA -0.158 2.960 4.340 -2.036 0.000 0.232 426 R C 2.195 178.543 176.300 0.081 0.000 1.126 426 R CA 1.300 57.432 56.100 0.052 0.000 0.963 426 R CB -0.548 29.786 30.300 0.056 0.000 0.858 426 R HN 0.242 nan 8.270 nan 0.000 0.435 427 Y N 2.320 122.609 120.300 -0.019 0.000 2.097 427 Y HA -0.249 3.078 4.550 -2.038 0.000 0.282 427 Y C 2.044 177.903 175.900 -0.068 0.000 1.152 427 Y CA 1.606 59.690 58.100 -0.026 0.000 1.136 427 Y CB -0.070 38.349 38.460 -0.069 0.000 0.975 427 Y HN -0.159 nan 8.280 nan 0.000 0.498 428 K N -0.144 120.200 120.400 -0.093 0.000 2.211 428 K HA -0.142 2.957 4.320 -2.036 0.000 0.204 428 K C 2.130 178.630 176.600 -0.166 0.000 1.047 428 K CA 0.930 57.112 56.287 -0.175 0.000 0.935 428 K CB -0.327 32.131 32.500 -0.070 0.000 0.728 428 K HN 0.466 nan 8.250 nan 0.000 0.452 429 A N 0.114 122.872 122.820 -0.102 0.000 2.119 429 A HA 0.076 3.174 4.320 -2.036 0.000 0.216 429 A C 1.533 179.072 177.584 -0.074 0.000 1.152 429 A CA 1.388 53.385 52.037 -0.067 0.000 0.708 429 A CB -0.127 18.858 19.000 -0.026 0.000 0.805 429 A HN 0.431 nan 8.150 nan 0.000 0.460 430 G N -1.984 106.748 108.800 -0.114 0.000 2.184 430 G HA2 -0.151 2.587 3.960 -2.036 0.000 0.206 430 G HA3 -0.151 2.587 3.960 -2.036 0.000 0.206 430 G C 0.056 175.033 174.900 0.129 0.000 0.995 430 G CA -0.015 45.039 45.100 -0.077 0.000 0.651 430 G HN 0.365 nan 8.290 nan 0.000 0.511 431 L N 2.841 124.147 121.223 0.138 0.000 2.380 431 L HA 0.386 3.504 4.340 -2.036 0.000 0.273 431 L C -1.358 175.735 176.870 0.372 0.000 1.138 431 L CA -1.909 53.056 54.840 0.209 0.000 0.832 431 L CB 0.685 42.806 42.059 0.103 0.000 1.124 431 L HN -0.017 nan 8.230 nan 0.000 0.454 432 P HA 0.109 nan 4.420 nan 0.000 0.271 432 P C -0.379 177.039 177.300 0.196 0.000 1.218 432 P CA -0.131 63.110 63.100 0.235 0.000 0.780 432 P CB 0.824 32.435 31.700 -0.148 0.000 0.901 433 L N 1.141 122.511 121.223 0.245 0.000 2.682 433 L HA 0.240 3.359 4.340 -2.036 0.000 0.209 433 L C 1.013 177.959 176.870 0.126 0.000 1.195 433 L CA -0.585 54.336 54.840 0.134 0.000 0.869 433 L CB -0.598 41.483 42.059 0.037 0.000 1.599 433 L HN 0.287 nan 8.230 nan 0.000 0.518 434 T N 0.722 115.348 114.554 0.120 0.000 2.866 434 T HA 0.144 3.272 4.350 -2.036 0.000 0.293 434 T C 0.202 174.955 174.700 0.088 0.000 1.005 434 T CA -0.031 62.129 62.100 0.100 0.000 1.162 434 T CB -0.158 68.775 68.868 0.109 0.000 0.968 434 T HN 0.726 nan 8.240 nan 0.000 0.530 435 T N 0.096 114.675 114.554 0.041 0.000 2.932 435 T HA 0.664 3.793 4.350 -2.036 0.000 0.289 435 T C -0.206 174.475 174.700 -0.032 0.000 1.039 435 T CA -0.905 61.193 62.100 -0.003 0.000 1.024 435 T CB 2.137 70.984 68.868 -0.034 0.000 1.090 435 T HN 0.457 nan 8.240 nan 0.000 0.496 436 T N 0.089 114.585 114.554 -0.097 0.000 2.888 436 T HA 0.507 3.636 4.350 -2.036 0.000 0.284 436 T C 1.105 175.639 174.700 -0.277 0.000 1.017 436 T CA -0.195 61.768 62.100 -0.229 0.000 1.022 436 T CB 1.264 70.015 68.868 -0.195 0.000 1.013 436 T HN 0.883 nan 8.240 nan 0.000 0.465 437 S N 2.902 118.350 115.700 -0.421 0.000 2.556 437 S HA 0.348 3.596 4.470 -2.036 0.000 0.216 437 S C 0.327 174.894 174.600 -0.055 0.000 0.970 437 S CA -0.619 57.455 58.200 -0.211 0.000 0.912 437 S CB -0.448 62.669 63.200 -0.139 0.000 0.790 437 S HN 0.618 nan 8.310 nan 0.000 0.504 438 F N 3.272 123.183 119.950 -0.064 0.000 2.406 438 F HA 0.365 4.800 4.527 -0.154 0.000 0.327 438 F C 0.995 176.774 175.800 -0.035 0.000 1.153 438 F CA -1.314 56.654 58.000 -0.053 0.000 1.218 438 F CB 0.454 39.420 39.000 -0.055 0.000 1.215 438 F HN 0.177 nan 8.300 nan 0.000 0.570 439 D N -0.262 120.260 120.400 0.203 0.000 2.398 439 D HA 0.033 3.451 4.640 -2.036 0.000 0.247 439 D C 0.324 176.711 176.300 0.145 0.000 1.227 439 D CA -0.418 53.653 54.000 0.118 0.000 0.980 439 D CB 0.424 41.274 40.800 0.084 0.000 1.106 439 D HN 0.344 nan 8.370 nan 0.000 0.493 440 D N -0.232 120.245 120.400 0.128 0.000 2.106 440 D HA -0.174 3.244 4.640 -2.036 0.000 0.191 440 D C 2.021 178.498 176.300 0.295 0.000 0.997 440 D CA 1.665 55.785 54.000 0.200 0.000 0.834 440 D CB -0.535 40.426 40.800 0.270 0.000 0.956 440 D HN 0.354 nan 8.370 nan 0.000 0.448 441 S N -0.154 115.682 115.700 0.227 0.000 2.353 441 S HA -0.149 3.099 4.470 -2.036 0.000 0.222 441 S C 2.147 176.844 174.600 0.162 0.000 1.035 441 S CA 1.669 59.989 58.200 0.200 0.000 1.025 441 S CB -0.555 62.718 63.200 0.122 0.000 0.902 441 S HN 0.327 nan 8.310 nan 0.000 0.440 442 T N 0.815 115.429 114.554 0.100 0.000 2.684 442 T HA -0.151 2.977 4.350 -2.036 0.000 0.267 442 T C 1.579 176.307 174.700 0.046 0.000 1.036 442 T CA 1.644 63.740 62.100 -0.007 0.000 1.148 442 T CB -0.516 68.265 68.868 -0.145 0.000 0.863 442 T HN 0.528 nan 8.240 nan 0.000 0.436 443 Y N 0.766 121.086 120.300 0.034 0.000 2.181 443 Y HA -0.177 3.130 4.550 -2.070 0.000 0.288 443 Y C 1.720 177.636 175.900 0.027 0.000 1.146 443 Y CA 1.165 59.309 58.100 0.075 0.000 1.164 443 Y CB -0.423 38.028 38.460 -0.016 0.000 0.982 443 Y HN 0.217 nan 8.280 nan 0.000 0.515 444 Y N 0.451 120.869 120.300 0.196 0.000 2.578 444 Y HA 0.023 3.362 4.550 -2.019 0.000 0.297 444 Y C 1.688 177.633 175.900 0.074 0.000 1.176 444 Y CA 0.874 59.029 58.100 0.092 0.000 1.315 444 Y CB -0.191 38.340 38.460 0.119 0.000 1.031 444 Y HN 0.306 nan 8.280 nan 0.000 0.524 445 E N -1.533 118.769 120.200 0.169 0.000 2.539 445 E HA 0.114 3.243 4.350 -2.036 0.000 0.215 445 E C -0.012 176.651 176.600 0.104 0.000 0.965 445 E CA 0.152 56.628 56.400 0.127 0.000 1.019 445 E CB 0.633 30.387 29.700 0.090 0.000 1.059 445 E HN 0.037 nan 8.360 nan 0.000 0.496 446 T N 1.155 115.760 114.554 0.085 0.000 3.336 446 T HA 0.130 3.258 4.350 -2.036 0.000 0.384 446 T C 0.168 174.973 174.700 0.175 0.000 1.704 446 T CA -0.387 61.776 62.100 0.104 0.000 1.334 446 T CB 0.000 68.887 68.868 0.031 0.000 1.131 446 T HN 0.033 nan 8.240 nan 0.000 0.684 447 F N 2.722 122.681 119.950 0.016 0.000 2.161 447 F HA -0.110 3.193 4.527 -2.041 0.000 0.300 447 F C 1.691 177.517 175.800 0.044 0.000 1.089 447 F CA 1.333 59.306 58.000 -0.045 0.000 1.282 447 F CB 0.018 38.851 39.000 -0.278 0.000 1.010 447 F HN 0.357 nan 8.300 nan 0.000 0.485 448 D N -1.292 119.136 120.400 0.047 0.000 2.218 448 D HA -0.234 3.184 4.640 -2.036 0.000 0.204 448 D C 1.930 178.293 176.300 0.105 0.000 0.976 448 D CA 1.221 55.265 54.000 0.074 0.000 0.853 448 D CB -0.485 40.431 40.800 0.195 0.000 0.939 448 D HN 0.401 nan 8.370 nan 0.000 0.481 449 Y N 1.562 121.880 120.300 0.030 0.000 2.114 449 Y HA -0.114 3.342 4.550 -1.825 0.000 0.284 449 Y C 2.415 178.309 175.900 -0.009 0.000 1.119 449 Y CA 1.792 59.938 58.100 0.077 0.000 1.108 449 Y CB -0.248 38.325 38.460 0.189 0.000 0.995 449 Y HN -0.134 nan 8.280 nan 0.000 0.491 450 E N -0.452 119.672 120.200 -0.127 0.000 2.114 450 E HA -0.321 2.807 4.350 -2.036 0.000 0.199 450 E C 2.189 178.689 176.600 -0.168 0.000 1.008 450 E CA 1.678 57.891 56.400 -0.311 0.000 0.810 450 E CB -0.590 28.882 29.700 -0.380 0.000 0.739 450 E HN 0.504 nan 8.360 nan 0.000 0.456 451 F N 1.419 121.023 119.950 -0.576 0.000 2.091 451 F HA -0.250 3.050 4.527 -2.045 0.000 0.299 451 F C 1.982 177.656 175.800 -0.211 0.000 1.103 451 F CA 1.696 59.359 58.000 -0.562 0.000 1.228 451 F CB 0.072 38.547 39.000 -0.875 0.000 0.984 451 F HN -0.060 nan 8.300 nan 0.000 0.477 452 K N -0.264 120.060 120.400 -0.126 0.000 2.262 452 K HA 0.068 3.166 4.320 -2.036 0.000 0.200 452 K C 0.339 176.884 176.600 -0.092 0.000 1.049 452 K CA 0.639 56.883 56.287 -0.071 0.000 0.979 452 K CB -0.537 31.984 32.500 0.035 0.000 0.773 452 K HN 0.309 nan 8.250 nan 0.000 0.474 453 N N 0.795 119.370 118.700 -0.208 0.000 3.025 453 N HA 0.051 3.569 4.740 -2.036 0.000 0.315 453 N C 0.213 175.700 175.510 -0.038 0.000 1.511 453 N CA -0.076 52.866 53.050 -0.180 0.000 1.097 453 N CB 0.132 38.301 38.487 -0.530 0.000 1.395 453 N HN -0.017 nan 8.380 nan 0.000 0.511 454 F N 0.169 119.958 119.950 -0.269 0.000 2.187 454 F HA 0.102 3.404 4.527 -2.042 0.000 0.295 454 F C 0.110 175.570 175.800 -0.566 0.000 1.091 454 F CA 0.563 58.275 58.000 -0.480 0.000 1.308 454 F CB 0.269 38.818 39.000 -0.751 0.000 1.030 454 F HN 0.088 nan 8.300 nan 0.000 0.487 455 W N 2.024 123.257 121.300 -0.113 0.000 2.376 455 W HA 0.542 3.985 4.660 -2.030 0.000 0.312 455 W C -0.791 175.737 176.519 0.014 0.000 1.060 455 W CA -0.675 56.507 57.345 -0.272 0.000 1.221 455 W CB 0.815 30.046 29.460 -0.382 0.000 1.281 455 W HN -0.311 nan 8.180 nan 0.000 0.456 456 L N 1.771 123.117 121.223 0.204 0.000 2.331 456 L HA 0.323 3.441 4.340 -2.036 0.000 0.268 456 L C 1.592 178.684 176.870 0.371 0.000 1.015 456 L CA -0.835 54.134 54.840 0.215 0.000 0.807 456 L CB 1.069 43.137 42.059 0.014 0.000 1.293 456 L HN 0.498 nan 8.230 nan 0.000 0.451 457 N N 0.951 119.840 118.700 0.315 0.000 2.069 457 N HA -0.207 3.311 4.740 -2.036 0.000 0.196 457 N C 1.544 177.311 175.510 0.428 0.000 1.024 457 N CA 2.247 55.535 53.050 0.398 0.000 0.869 457 N CB -0.126 38.530 38.487 0.281 0.000 1.035 457 N HN 0.805 nan 8.380 nan 0.000 0.434 458 G N -1.141 107.823 108.800 0.273 0.000 2.422 458 G HA2 -0.233 2.506 3.960 -2.036 0.000 0.218 458 G HA3 -0.233 2.506 3.960 -2.036 0.000 0.218 458 G C 1.403 176.478 174.900 0.291 0.000 1.140 458 G CA 0.912 46.180 45.100 0.280 0.000 0.775 458 G HN 0.468 nan 8.290 nan 0.000 0.545 459 N N -0.374 118.469 118.700 0.239 0.000 2.080 459 N HA -0.106 3.413 4.740 -2.036 0.000 0.189 459 N C 1.901 177.344 175.510 -0.113 0.000 1.036 459 N CA 1.334 54.480 53.050 0.160 0.000 0.846 459 N CB -0.323 38.248 38.487 0.141 0.000 1.015 459 N HN 0.395 nan 8.380 nan 0.000 0.423 460 Y N -0.313 119.970 120.300 -0.028 0.000 2.181 460 Y HA -0.185 3.141 4.550 -2.040 0.000 0.288 460 Y C 1.945 177.456 175.900 -0.649 0.000 1.146 460 Y CA 1.163 58.938 58.100 -0.541 0.000 1.164 460 Y CB -0.585 37.650 38.460 -0.376 0.000 0.982 460 Y HN 0.128 nan 8.280 nan 0.000 0.515 461 Y N -1.250 119.039 120.300 -0.019 0.000 2.097 461 Y HA -0.323 3.005 4.550 -2.036 0.000 0.282 461 Y C 2.752 178.572 175.900 -0.133 0.000 1.152 461 Y CA 1.501 59.630 58.100 0.048 0.000 1.136 461 Y CB -0.904 37.671 38.460 0.192 0.000 0.975 461 Y HN 0.130 nan 8.280 nan 0.000 0.498 462 C N -0.280 119.027 119.300 0.011 0.000 2.385 462 C HA -0.256 2.982 4.460 -2.036 0.000 0.275 462 C C 2.636 177.384 174.990 -0.403 0.000 1.207 462 C CA 0.929 59.883 59.018 -0.107 0.000 1.760 462 C CB -1.278 26.457 27.740 -0.008 0.000 2.051 462 C HN 0.479 nan 8.230 nan 0.000 0.467 463 I N -0.263 119.896 120.570 -0.685 0.000 2.193 463 I HA -0.076 2.872 4.170 -2.036 0.000 0.240 463 I C 2.337 177.951 176.117 -0.837 0.000 1.084 463 I CA 1.775 62.490 61.300 -0.976 0.000 1.365 463 I CB -1.666 35.428 38.000 -1.510 0.000 1.064 463 I HN 0.177 nan 8.210 nan 0.000 0.410 464 F N 1.595 121.111 119.950 -0.724 0.000 2.102 464 F HA -0.089 3.217 4.527 -2.035 0.000 0.298 464 F C 2.706 178.235 175.800 -0.452 0.000 1.105 464 F CA 1.025 58.636 58.000 -0.649 0.000 1.239 464 F CB -1.545 36.895 39.000 -0.933 0.000 0.991 464 F HN 0.036 nan 8.300 nan 0.000 0.474 465 A N 0.201 122.933 122.820 -0.148 0.000 1.930 465 A HA 0.013 3.111 4.320 -2.036 0.000 0.217 465 A C 2.609 180.006 177.584 -0.310 0.000 1.175 465 A CA 1.572 53.564 52.037 -0.076 0.000 0.627 465 A CB -1.552 17.465 19.000 0.029 0.000 0.815 465 A HN 0.393 nan 8.150 nan 0.000 0.443 466 G N 0.003 108.382 108.800 -0.703 0.000 2.469 466 G HA2 -0.203 2.535 3.960 -2.036 0.000 0.219 466 G HA3 -0.203 2.535 3.960 -2.036 0.000 0.219 466 G C 1.378 175.590 174.900 -1.146 0.000 1.150 466 G CA 1.148 45.373 45.100 -1.458 0.000 0.763 466 G HN 0.459 nan 8.290 nan 0.000 0.561 467 L N 0.448 121.174 121.223 -0.829 0.000 2.599 467 L HA 0.270 3.389 4.340 -2.036 0.000 0.230 467 L C 1.978 178.729 176.870 -0.199 0.000 1.141 467 L CA 0.395 55.011 54.840 -0.373 0.000 0.877 467 L CB 0.015 41.898 42.059 -0.292 0.000 1.009 467 L HN 0.402 nan 8.230 nan 0.000 0.447 468 G N 0.809 109.498 108.800 -0.184 0.000 2.136 468 G HA2 -0.337 2.402 3.960 -2.036 0.000 0.242 468 G HA3 -0.337 2.402 3.960 -2.036 0.000 0.242 468 G C 0.198 175.071 174.900 -0.045 0.000 0.989 468 G CA 0.258 45.312 45.100 -0.076 0.000 0.682 468 G HN 0.326 nan 8.290 nan 0.000 0.522 469 M N 1.140 120.703 119.600 -0.060 0.000 2.061 469 M HA 0.706 3.964 4.480 -2.036 0.000 0.346 469 M C -0.196 176.147 176.300 0.072 0.000 1.112 469 M CA -0.611 54.666 55.300 -0.038 0.000 1.021 469 M CB 0.326 32.848 32.600 -0.130 0.000 1.530 469 M HN 0.137 nan 8.290 nan 0.000 0.437 470 L N 5.744 127.005 121.223 0.063 0.000 2.332 470 L HA 0.710 3.828 4.340 -2.036 0.000 0.269 470 L C -2.145 174.651 176.870 -0.122 0.000 1.016 470 L CA -2.282 52.592 54.840 0.055 0.000 0.809 470 L CB 1.198 43.294 42.059 0.062 0.000 1.280 470 L HN 0.515 nan 8.230 nan 0.000 0.447 471 P HA -0.006 nan 4.420 nan 0.000 0.269 471 P C -0.267 176.913 177.300 -0.199 0.000 1.217 471 P CA -0.141 62.719 63.100 -0.400 0.000 0.783 471 P CB 0.464 31.880 31.700 -0.473 0.000 0.898 472 D N 0.200 120.504 120.400 -0.159 0.000 2.263 472 D HA -0.095 3.323 4.640 -2.036 0.000 0.208 472 D C 0.779 177.018 176.300 -0.101 0.000 0.971 472 D CA 1.544 55.479 54.000 -0.107 0.000 0.867 472 D CB 0.144 40.892 40.800 -0.086 0.000 0.929 472 D HN 0.304 nan 8.370 nan 0.000 0.492 473 R N -0.508 119.922 120.500 -0.116 0.000 2.604 473 R HA 0.196 3.315 4.340 -2.036 0.000 0.261 473 R C -0.848 175.387 176.300 -0.108 0.000 1.080 473 R CA -0.392 55.650 56.100 -0.097 0.000 0.917 473 R CB 1.253 31.507 30.300 -0.075 0.000 1.252 473 R HN -0.007 nan 8.270 nan 0.000 0.456 474 S N 2.820 118.460 115.700 -0.100 0.000 2.600 474 S HA 0.198 3.447 4.470 -2.036 0.000 0.265 474 S C 0.150 174.718 174.600 -0.053 0.000 1.325 474 S CA -0.736 57.408 58.200 -0.093 0.000 1.002 474 S CB 0.645 63.785 63.200 -0.100 0.000 0.921 474 S HN 0.469 nan 8.310 nan 0.000 0.554 475 L N 2.653 123.865 121.223 -0.017 0.000 2.615 475 L HA 0.248 3.367 4.340 -2.036 0.000 0.271 475 L C -1.524 175.341 176.870 -0.008 0.000 1.183 475 L CA -1.457 53.393 54.840 0.018 0.000 0.933 475 L CB -0.112 41.980 42.059 0.055 0.000 1.199 475 L HN 0.543 nan 8.230 nan 0.000 0.487 476 P HA -0.234 nan 4.420 nan 0.000 0.217 476 P C 1.600 178.945 177.300 0.076 0.000 1.151 476 P CA 0.901 64.015 63.100 0.022 0.000 0.849 476 P CB 0.113 31.837 31.700 0.041 0.000 0.787 477 L N -0.834 120.444 121.223 0.091 0.000 2.129 477 L HA -0.178 2.940 4.340 -2.036 0.000 0.212 477 L C 2.009 178.958 176.870 0.132 0.000 1.087 477 L CA 1.746 56.679 54.840 0.154 0.000 0.757 477 L CB -1.247 40.839 42.059 0.044 0.000 0.896 477 L HN -0.063 nan 8.230 nan 0.000 0.434 478 L N -0.998 120.232 121.223 0.012 0.000 2.275 478 L HA -0.159 2.959 4.340 -2.036 0.000 0.215 478 L C 2.334 179.187 176.870 -0.028 0.000 1.119 478 L CA 0.488 55.312 54.840 -0.027 0.000 0.790 478 L CB -0.629 41.363 42.059 -0.112 0.000 0.919 478 L HN 0.372 nan 8.230 nan 0.000 0.443 479 Q N -0.671 119.075 119.800 -0.091 0.000 2.437 479 Q HA -0.111 3.007 4.340 -2.036 0.000 0.210 479 Q C 1.456 177.273 176.000 -0.306 0.000 0.972 479 Q CA 1.008 56.686 55.803 -0.208 0.000 0.903 479 Q CB -0.109 28.459 28.738 -0.284 0.000 0.967 479 Q HN 0.677 nan 8.270 nan 0.000 0.486 480 H N -0.664 118.401 119.070 -0.008 0.000 2.622 480 H HA 0.226 3.560 4.556 -2.037 0.000 0.269 480 H C 0.292 175.624 175.328 0.007 0.000 0.977 480 H CA 0.091 56.138 56.048 -0.002 0.000 1.179 480 H CB 1.013 30.772 29.762 -0.005 0.000 1.458 480 H HN -0.029 nan 8.280 nan 0.000 0.531 481 R N 1.670 122.232 120.500 0.103 0.000 2.983 481 R HA 0.173 3.291 4.340 -2.036 0.000 0.300 481 R C -2.019 174.328 176.300 0.079 0.000 1.367 481 R CA -1.452 54.703 56.100 0.091 0.000 1.564 481 R CB 0.713 31.074 30.300 0.102 0.000 1.314 481 R HN 0.241 nan 8.270 nan 0.000 0.622 482 P HA -0.130 nan 4.420 nan 0.000 0.217 482 P C 0.796 178.122 177.300 0.043 0.000 1.150 482 P CA 1.120 64.245 63.100 0.042 0.000 0.832 482 P CB 0.467 32.179 31.700 0.020 0.000 0.787 483 E N 0.018 120.239 120.200 0.036 0.000 2.110 483 E HA -0.102 3.026 4.350 -2.036 0.000 0.193 483 E C 2.190 178.800 176.600 0.017 0.000 0.988 483 E CA 1.252 57.664 56.400 0.021 0.000 0.804 483 E CB -0.355 29.354 29.700 0.015 0.000 0.745 483 E HN 0.252 nan 8.360 nan 0.000 0.458 484 S N 0.871 116.602 115.700 0.053 0.000 2.383 484 S HA -0.106 3.143 4.470 -2.036 0.000 0.227 484 S C 2.028 176.655 174.600 0.044 0.000 1.026 484 S CA 0.704 58.942 58.200 0.065 0.000 0.981 484 S CB -0.132 63.178 63.200 0.183 0.000 0.818 484 S HN 0.206 nan 8.310 nan 0.000 0.472 485 I N 1.417 122.085 120.570 0.163 0.000 2.286 485 I HA -0.145 2.803 4.170 -2.036 0.000 0.248 485 I C 2.508 178.633 176.117 0.013 0.000 1.115 485 I CA 1.035 62.441 61.300 0.176 0.000 1.392 485 I CB -0.232 37.875 38.000 0.177 0.000 1.065 485 I HN 0.165 nan 8.210 nan 0.000 0.418 486 E N 0.732 120.930 120.200 -0.004 0.000 2.107 486 E HA -0.208 2.920 4.350 -2.036 0.000 0.191 486 E C 2.031 178.588 176.600 -0.071 0.000 0.982 486 E CA 0.927 57.313 56.400 -0.024 0.000 0.809 486 E CB -0.172 29.521 29.700 -0.011 0.000 0.756 486 E HN 0.404 nan 8.360 nan 0.000 0.459 487 K N 0.592 120.928 120.400 -0.107 0.000 2.148 487 K HA -0.032 3.066 4.320 -2.036 0.000 0.204 487 K C 1.963 178.400 176.600 -0.272 0.000 1.050 487 K CA 1.059 57.252 56.287 -0.156 0.000 0.942 487 K CB 0.003 32.419 32.500 -0.140 0.000 0.724 487 K HN 0.048 nan 8.250 nan 0.000 0.446 488 A N 1.198 123.762 122.820 -0.427 0.000 1.930 488 A HA -0.127 2.971 4.320 -2.036 0.000 0.217 488 A C 1.864 179.202 177.584 -0.410 0.000 1.175 488 A CA 1.325 52.959 52.037 -0.672 0.000 0.627 488 A CB -0.395 17.895 19.000 -1.184 0.000 0.815 488 A HN 0.291 nan 8.150 nan 0.000 0.443 489 E N 0.188 120.331 120.200 -0.094 0.000 2.085 489 E HA -0.170 2.958 4.350 -2.036 0.000 0.194 489 E C 2.325 178.946 176.600 0.034 0.000 0.994 489 E CA 1.302 57.761 56.400 0.098 0.000 0.801 489 E CB -0.659 29.074 29.700 0.054 0.000 0.743 489 E HN 0.563 nan 8.360 nan 0.000 0.453 490 A N 0.728 123.515 122.820 -0.054 0.000 1.908 490 A HA -0.185 2.913 4.320 -2.036 0.000 0.218 490 A C 2.298 179.833 177.584 -0.082 0.000 1.181 490 A CA 1.843 53.847 52.037 -0.055 0.000 0.627 490 A CB -0.501 18.456 19.000 -0.072 0.000 0.818 490 A HN 0.209 nan 8.150 nan 0.000 0.445 491 M N -1.927 117.557 119.600 -0.193 0.000 2.132 491 M HA -0.054 3.204 4.480 -2.036 0.000 0.263 491 M C 1.924 178.117 176.300 -0.179 0.000 1.065 491 M CA 1.300 56.452 55.300 -0.247 0.000 1.122 491 M CB -0.444 31.911 32.600 -0.410 0.000 1.365 491 M HN 0.421 nan 8.290 nan 0.000 0.411 492 F N 0.773 120.690 119.950 -0.055 0.000 2.126 492 F HA -0.152 3.156 4.527 -2.033 0.000 0.299 492 F C 2.718 178.527 175.800 0.014 0.000 1.096 492 F CA 1.357 59.352 58.000 -0.009 0.000 1.255 492 F CB -1.311 37.685 39.000 -0.007 0.000 0.997 492 F HN 0.116 nan 8.300 nan 0.000 0.479 493 A N -0.457 122.469 122.820 0.177 0.000 1.902 493 A HA -0.181 2.917 4.320 -2.036 0.000 0.217 493 A C 2.417 180.042 177.584 0.070 0.000 1.181 493 A CA 2.096 54.197 52.037 0.105 0.000 0.623 493 A CB -1.113 17.926 19.000 0.066 0.000 0.818 493 A HN 0.339 nan 8.150 nan 0.000 0.443 494 S N 0.018 115.739 115.700 0.035 0.000 2.356 494 S HA -0.143 3.105 4.470 -2.036 0.000 0.223 494 S C 1.802 176.422 174.600 0.033 0.000 1.032 494 S CA 1.551 59.761 58.200 0.017 0.000 1.005 494 S CB -0.546 62.644 63.200 -0.017 0.000 0.867 494 S HN 0.547 nan 8.310 nan 0.000 0.449 495 I N 1.172 121.773 120.570 0.052 0.000 2.208 495 I HA -0.222 2.726 4.170 -2.036 0.000 0.245 495 I C 2.761 178.931 176.117 0.088 0.000 1.097 495 I CA 1.280 62.622 61.300 0.071 0.000 1.363 495 I CB -0.274 37.792 38.000 0.111 0.000 1.051 495 I HN 0.195 nan 8.210 nan 0.000 0.413 496 R N 0.894 121.462 120.500 0.112 0.000 2.081 496 R HA -0.147 2.971 4.340 -2.036 0.000 0.235 496 R C 2.493 178.837 176.300 0.073 0.000 1.131 496 R CA 1.372 57.536 56.100 0.107 0.000 0.960 496 R CB -0.070 30.305 30.300 0.125 0.000 0.856 496 R HN 0.244 nan 8.270 nan 0.000 0.436 497 R N 0.011 120.546 120.500 0.058 0.000 2.081 497 R HA -0.164 2.955 4.340 -2.036 0.000 0.235 497 R C 2.299 178.617 176.300 0.031 0.000 1.131 497 R CA 1.840 57.963 56.100 0.039 0.000 0.960 497 R CB -0.247 30.071 30.300 0.029 0.000 0.856 497 R HN 0.378 nan 8.270 nan 0.000 0.436 498 E N 0.412 120.629 120.200 0.029 0.000 2.077 498 E HA -0.195 2.933 4.350 -2.036 0.000 0.193 498 E C 1.952 178.564 176.600 0.019 0.000 0.989 498 E CA 1.096 57.507 56.400 0.019 0.000 0.800 498 E CB -0.034 29.675 29.700 0.015 0.000 0.746 498 E HN 0.371 nan 8.360 nan 0.000 0.452 499 A N 1.191 124.032 122.820 0.034 0.000 1.892 499 A HA -0.282 2.816 4.320 -2.036 0.000 0.218 499 A C 2.060 179.663 177.584 0.032 0.000 1.188 499 A CA 2.069 54.127 52.037 0.036 0.000 0.631 499 A CB -0.695 18.344 19.000 0.065 0.000 0.822 499 A HN 0.347 nan 8.150 nan 0.000 0.447 500 E N -0.054 120.168 120.200 0.037 0.000 2.072 500 E HA -0.181 2.948 4.350 -2.036 0.000 0.191 500 E C 2.127 178.738 176.600 0.018 0.000 0.985 500 E CA 1.582 58.001 56.400 0.031 0.000 0.801 500 E CB -0.298 29.422 29.700 0.035 0.000 0.750 500 E HN 0.574 nan 8.360 nan 0.000 0.452 501 R N -0.195 120.313 120.500 0.012 0.000 2.070 501 R HA -0.079 3.039 4.340 -2.036 0.000 0.233 501 R C 2.477 178.773 176.300 -0.007 0.000 1.137 501 R CA 1.655 57.757 56.100 0.002 0.000 0.945 501 R CB -0.406 29.893 30.300 -0.000 0.000 0.845 501 R HN 0.267 nan 8.270 nan 0.000 0.430 502 L N 0.258 121.474 121.223 -0.012 0.000 2.042 502 L HA -0.216 2.902 4.340 -2.036 0.000 0.210 502 L C 2.851 179.708 176.870 -0.022 0.000 1.076 502 L CA 1.645 56.469 54.840 -0.027 0.000 0.749 502 L CB -0.595 41.444 42.059 -0.033 0.000 0.893 502 L HN 0.297 nan 8.230 nan 0.000 0.432 503 R N 0.272 120.769 120.500 -0.004 0.000 2.103 503 R HA -0.203 2.916 4.340 -2.036 0.000 0.242 503 R C 2.136 178.437 176.300 0.002 0.000 1.142 503 R CA 2.186 58.289 56.100 0.005 0.000 0.960 503 R CB -0.258 30.054 30.300 0.020 0.000 0.858 503 R HN 0.515 nan 8.270 nan 0.000 0.439 504 T N -3.544 111.011 114.554 0.001 0.000 3.086 504 T HA 0.217 3.345 4.350 -2.036 0.000 0.250 504 T C 1.306 176.002 174.700 -0.007 0.000 1.074 504 T CA 0.412 62.512 62.100 0.001 0.000 0.988 504 T CB 0.678 69.550 68.868 0.005 0.000 0.988 504 T HN 0.091 nan 8.240 nan 0.000 0.530 505 S N 0.417 116.106 115.700 -0.018 0.000 2.599 505 S HA 0.437 3.685 4.470 -2.036 0.000 0.236 505 S C 0.476 175.046 174.600 -0.050 0.000 1.077 505 S CA -0.443 57.740 58.200 -0.030 0.000 0.906 505 S CB 0.090 63.270 63.200 -0.033 0.000 0.804 505 S HN 0.381 nan 8.310 nan 0.000 0.497 506 L N 4.189 125.376 121.223 -0.062 0.000 2.397 506 L HA 0.302 3.420 4.340 -2.036 0.000 0.271 506 L C -2.090 174.738 176.870 -0.069 0.000 1.148 506 L CA -1.726 53.055 54.840 -0.098 0.000 0.825 506 L CB 0.154 42.145 42.059 -0.114 0.000 1.117 506 L HN 0.097 nan 8.230 nan 0.000 0.456 507 P HA 0.118 nan 4.420 nan 0.000 0.276 507 P C -0.526 176.770 177.300 -0.006 0.000 1.252 507 P CA -0.529 62.558 63.100 -0.022 0.000 0.802 507 P CB 0.531 32.236 31.700 0.009 0.000 1.035 508 T N -1.703 112.880 114.554 0.049 0.000 2.856 508 T HA 0.002 3.130 4.350 -2.036 0.000 0.306 508 T C 1.280 176.048 174.700 0.114 0.000 1.062 508 T CA -0.116 62.033 62.100 0.081 0.000 1.083 508 T CB -0.056 68.889 68.868 0.127 0.000 0.984 508 T HN 0.327 nan 8.240 nan 0.000 0.542 509 N N 0.365 119.138 118.700 0.122 0.000 2.069 509 N HA -0.175 3.343 4.740 -2.036 0.000 0.191 509 N C 1.442 177.094 175.510 0.236 0.000 1.031 509 N CA 1.524 54.682 53.050 0.179 0.000 0.852 509 N CB -0.800 37.775 38.487 0.146 0.000 1.018 509 N HN 0.756 nan 8.380 nan 0.000 0.423 510 Y N 1.747 122.099 120.300 0.087 0.000 2.014 510 Y HA -0.276 3.053 4.550 -2.037 0.000 0.272 510 Y C 1.895 177.841 175.900 0.077 0.000 1.164 510 Y CA 2.295 60.437 58.100 0.070 0.000 1.114 510 Y CB -0.919 37.569 38.460 0.046 0.000 0.961 510 Y HN 0.136 nan 8.280 nan 0.000 0.489 511 D N -1.079 119.274 120.400 -0.078 0.000 2.133 511 D HA -0.254 3.164 4.640 -2.036 0.000 0.195 511 D C 2.071 178.336 176.300 -0.060 0.000 0.997 511 D CA 1.891 55.794 54.000 -0.162 0.000 0.840 511 D CB -0.914 39.883 40.800 -0.005 0.000 0.947 511 D HN 0.501 nan 8.370 nan 0.000 0.452 512 Y N 1.382 121.643 120.300 -0.064 0.000 2.145 512 Y HA -0.148 3.180 4.550 -2.036 0.000 0.286 512 Y C 2.314 178.211 175.900 -0.006 0.000 1.145 512 Y CA 1.153 59.235 58.100 -0.029 0.000 1.148 512 Y CB -0.519 37.935 38.460 -0.011 0.000 0.981 512 Y HN -0.085 nan 8.280 nan 0.000 0.507 513 L N -0.348 120.872 121.223 -0.005 0.000 2.012 513 L HA -0.275 2.844 4.340 -2.036 0.000 0.210 513 L C 2.651 179.409 176.870 -0.186 0.000 1.073 513 L CA 1.685 56.472 54.840 -0.088 0.000 0.748 513 L CB -0.551 41.523 42.059 0.025 0.000 0.891 513 L HN 0.124 nan 8.230 nan 0.000 0.431 514 R N -0.239 120.117 120.500 -0.240 0.000 2.096 514 R HA -0.152 2.966 4.340 -2.036 0.000 0.235 514 R C 2.611 178.788 176.300 -0.205 0.000 1.127 514 R CA 1.666 57.612 56.100 -0.256 0.000 0.968 514 R CB -0.369 29.689 30.300 -0.405 0.000 0.861 514 R HN 0.501 nan 8.270 nan 0.000 0.440 515 S N 0.491 116.060 115.700 -0.218 0.000 2.406 515 S HA -0.051 3.197 4.470 -2.036 0.000 0.228 515 S C 2.007 176.475 174.600 -0.220 0.000 1.020 515 S CA 0.611 58.697 58.200 -0.190 0.000 0.965 515 S CB -0.228 62.876 63.200 -0.160 0.000 0.798 515 S HN 0.193 nan 8.310 nan 0.000 0.488 516 L N -0.066 120.974 121.223 -0.305 0.000 1.993 516 L HA 0.263 3.381 4.340 -2.036 0.000 0.206 516 L C 1.545 178.306 176.870 -0.181 0.000 1.074 516 L CA 0.909 55.587 54.840 -0.271 0.000 0.746 516 L CB -0.219 41.644 42.059 -0.327 0.000 0.896 516 L HN 0.312 nan 8.230 nan 0.000 0.435 517 R N 0.000 120.400 120.500 -0.166 0.000 2.786 517 R HA 0.000 3.118 4.340 -2.036 0.000 0.208 517 R CA 0.000 56.028 56.100 -0.121 0.000 0.921 517 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 517 R HN 0.000 nan 8.270 nan 0.000 0.535