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 1bd0_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLKMD TGMGRLGVKD EEETKRIVAL DATA SEQUENCE IERHPHFVLE GLYTHFATAD EVNTDYFSYQ YTRFLHMLEW LPSRPPLVHC DATA SEQUENCE ANSAASLRFP DRTFNMVRFG IAMYGLAPSP GIKPLLPYPL KEAFSLHSRL DATA SEQUENCE VHVKKLQPGE KVSYGATYTA QTEEWIGTIP IGYADGWLRR LQHFHVLVDG DATA SEQUENCE QKAPIVGRIC MDQCMIRLPG PLPVGTKVTL IGRQGDEVIS IDDVARHLET DATA SEQUENCE INYEVPCTIS YRVPRIFFRH KRIMEVRNAI G 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 0.000 175.536 175.510 0.043 0.000 1.280 2 N CA 0.000 53.087 53.050 0.061 0.000 0.885 2 N CB 0.000 38.550 38.487 0.104 0.000 1.341 3 D N 0.546 120.965 120.400 0.031 0.000 2.419 3 D HA 0.672 5.312 4.640 0.000 0.000 0.234 3 D C -0.979 175.303 176.300 -0.029 0.000 1.014 3 D CA -0.076 53.861 54.000 -0.107 0.000 0.919 3 D CB 1.726 42.439 40.800 -0.146 0.000 1.366 3 D HN 0.340 nan 8.370 nan 0.000 0.490 4 F N -0.703 119.031 119.950 -0.361 0.000 2.601 4 F HA 0.471 4.998 4.527 0.000 0.000 0.309 4 F C -0.284 175.201 175.800 -0.525 0.000 1.089 4 F CA -0.741 57.093 58.000 -0.277 0.000 0.940 4 F CB 1.441 40.370 39.000 -0.118 0.000 1.273 4 F HN 0.238 nan 8.300 nan 0.000 0.450 5 H N 1.456 120.616 119.070 0.150 0.000 2.492 5 H HA 0.339 4.895 4.556 0.000 0.000 0.264 5 H C -0.620 174.771 175.328 0.106 0.000 1.150 5 H CA -0.223 55.851 56.048 0.043 0.000 0.962 5 H CB 0.624 30.393 29.762 0.011 0.000 1.766 5 H HN 0.658 nan 8.280 nan 0.000 0.589 6 R N 0.903 121.573 120.500 0.283 0.000 2.673 6 R HA 0.149 4.489 4.340 0.000 0.000 0.281 6 R C -1.210 175.289 176.300 0.332 0.000 0.991 6 R CA -0.606 55.635 56.100 0.235 0.000 0.896 6 R CB 1.391 31.797 30.300 0.177 0.000 1.201 6 R HN -0.083 nan 8.270 nan 0.000 0.457 7 D N 2.761 123.321 120.400 0.268 0.000 2.934 7 D HA 0.144 4.784 4.640 0.000 0.000 0.237 7 D C -0.909 175.685 176.300 0.490 0.000 1.158 7 D CA 0.609 54.844 54.000 0.392 0.000 0.971 7 D CB 0.680 41.645 40.800 0.276 0.000 1.123 7 D HN 0.354 nan 8.370 nan 0.000 0.467 8 T N 0.713 115.555 114.554 0.479 0.000 3.071 8 T HA 0.521 4.872 4.350 0.000 0.000 0.311 8 T C -1.023 173.811 174.700 0.223 0.000 1.042 8 T CA -0.890 61.339 62.100 0.214 0.000 1.028 8 T CB 1.290 70.163 68.868 0.008 0.000 1.068 8 T HN 0.341 nan 8.240 nan 0.000 0.451 9 W N 1.763 122.936 121.300 -0.212 0.000 3.059 9 W HA 0.831 5.491 4.660 0.000 0.000 0.329 9 W C -1.787 174.593 176.519 -0.231 0.000 1.246 9 W CA -1.356 55.783 57.345 -0.344 0.000 1.190 9 W CB 0.553 29.703 29.460 -0.516 0.000 1.423 9 W HN 0.783 nan 8.180 nan 0.000 0.571 10 A N 1.167 123.857 122.820 -0.217 0.000 2.356 10 A HA 0.825 5.145 4.320 0.000 0.000 0.323 10 A C -1.030 176.388 177.584 -0.277 0.000 1.119 10 A CA -0.877 50.884 52.037 -0.461 0.000 0.790 10 A CB 1.499 20.126 19.000 -0.621 0.000 1.273 10 A HN 0.655 nan 8.150 nan 0.000 0.452 11 E N 0.366 120.355 120.200 -0.351 0.000 2.222 11 E HA 0.531 4.881 4.350 0.000 0.000 0.267 11 E C -1.533 174.922 176.600 -0.242 0.000 0.884 11 E CA -0.801 55.546 56.400 -0.088 0.000 0.764 11 E CB 2.438 32.240 29.700 0.170 0.000 1.169 11 E HN 0.304 nan 8.360 nan 0.000 0.413 12 V N 2.444 122.292 119.914 -0.110 0.000 2.378 12 V HA 0.107 4.227 4.120 0.000 0.000 0.288 12 V C -0.553 175.686 176.094 0.242 0.000 1.016 12 V CA -0.785 61.541 62.300 0.044 0.000 0.840 12 V CB 1.534 33.376 31.823 0.031 0.000 0.994 12 V HN 0.636 nan 8.190 nan 0.000 0.431 13 D N 4.534 125.054 120.400 0.201 0.000 2.393 13 D HA 0.219 4.859 4.640 0.000 0.000 0.232 13 D C 1.011 177.446 176.300 0.225 0.000 1.192 13 D CA -0.043 54.070 54.000 0.188 0.000 0.882 13 D CB 1.088 41.932 40.800 0.074 0.000 1.038 13 D HN 0.456 nan 8.370 nan 0.000 0.499 14 L N 2.515 123.892 121.223 0.258 0.000 2.362 14 L HA -0.093 4.247 4.340 0.000 0.000 0.219 14 L C 1.342 178.300 176.870 0.148 0.000 1.134 14 L CA 0.571 55.537 54.840 0.210 0.000 0.807 14 L CB -0.006 42.167 42.059 0.190 0.000 0.927 14 L HN 0.333 nan 8.230 nan 0.000 0.447 15 D N 0.392 120.860 120.400 0.113 0.000 2.149 15 D HA -0.101 4.540 4.640 0.000 0.000 0.201 15 D C 2.244 178.626 176.300 0.137 0.000 0.972 15 D CA 1.327 55.378 54.000 0.085 0.000 0.835 15 D CB 0.167 40.997 40.800 0.049 0.000 0.966 15 D HN 0.270 nan 8.370 nan 0.000 0.476 16 A N 0.838 123.732 122.820 0.124 0.000 1.877 16 A HA -0.132 4.189 4.320 0.000 0.000 0.216 16 A C 2.361 180.013 177.584 0.112 0.000 1.186 16 A CA 0.850 52.957 52.037 0.117 0.000 0.620 16 A CB -0.740 18.328 19.000 0.114 0.000 0.822 16 A HN 0.159 nan 8.150 nan 0.000 0.443 17 I N -2.052 118.584 120.570 0.110 0.000 2.163 17 I HA -0.287 3.884 4.170 0.000 0.000 0.243 17 I C 2.428 178.574 176.117 0.049 0.000 1.085 17 I CA 1.825 63.151 61.300 0.043 0.000 1.347 17 I CB -0.358 37.669 38.000 0.046 0.000 1.044 17 I HN 0.544 nan 8.210 nan 0.000 0.408 18 Y N 1.859 122.162 120.300 0.004 0.000 2.097 18 Y HA -0.361 4.190 4.550 0.000 0.000 0.282 18 Y C 2.263 178.158 175.900 -0.008 0.000 1.152 18 Y CA 2.063 60.159 58.100 -0.007 0.000 1.136 18 Y CB -0.305 38.147 38.460 -0.014 0.000 0.975 18 Y HN 0.215 nan 8.280 nan 0.000 0.498 19 D N -0.179 120.334 120.400 0.188 0.000 2.097 19 D HA -0.198 4.442 4.640 0.000 0.000 0.195 19 D C 1.789 178.077 176.300 -0.021 0.000 0.989 19 D CA 1.474 55.530 54.000 0.093 0.000 0.827 19 D CB -0.531 40.340 40.800 0.118 0.000 0.966 19 D HN 0.420 nan 8.370 nan 0.000 0.456 20 N N 0.330 119.065 118.700 0.059 0.000 2.149 20 N HA -0.115 4.625 4.740 0.000 0.000 0.188 20 N C 1.974 177.567 175.510 0.138 0.000 1.019 20 N CA 0.571 53.727 53.050 0.175 0.000 0.857 20 N CB -0.365 38.232 38.487 0.184 0.000 0.997 20 N HN 0.131 nan 8.380 nan 0.000 0.426 21 V N 1.112 121.025 119.914 -0.002 0.000 2.488 21 V HA -0.080 4.041 4.120 0.000 0.000 0.246 21 V C 2.301 178.231 176.094 -0.273 0.000 1.046 21 V CA 1.104 63.342 62.300 -0.104 0.000 1.053 21 V CB -0.349 31.390 31.823 -0.141 0.000 0.679 21 V HN 0.297 nan 8.190 nan 0.000 0.458 22 E N 0.389 120.377 120.200 -0.353 0.000 2.106 22 E HA -0.209 4.141 4.350 0.000 0.000 0.192 22 E C 2.010 178.424 176.600 -0.311 0.000 0.984 22 E CA 0.938 57.133 56.400 -0.341 0.000 0.806 22 E CB -0.007 29.499 29.700 -0.323 0.000 0.750 22 E HN 0.533 nan 8.360 nan 0.000 0.458 23 N N 0.804 119.255 118.700 -0.415 0.000 2.223 23 N HA -0.159 4.581 4.740 0.000 0.000 0.185 23 N C 1.835 176.978 175.510 -0.612 0.000 1.016 23 N CA 0.580 53.202 53.050 -0.713 0.000 0.863 23 N CB -0.160 37.450 38.487 -1.462 0.000 0.983 23 N HN 0.193 nan 8.380 nan 0.000 0.429 24 L N 1.148 122.128 121.223 -0.406 0.000 2.109 24 L HA 0.012 4.352 4.340 0.000 0.000 0.207 24 L C 2.309 179.033 176.870 -0.243 0.000 1.086 24 L CA 1.330 56.003 54.840 -0.278 0.000 0.760 24 L CB -0.390 41.323 42.059 -0.577 0.000 0.910 24 L HN -0.096 nan 8.230 nan 0.000 0.437 25 R N -0.101 120.253 120.500 -0.244 0.000 2.105 25 R HA -0.126 4.214 4.340 0.000 0.000 0.239 25 R C 2.365 178.582 176.300 -0.139 0.000 1.135 25 R CA 1.644 57.638 56.100 -0.176 0.000 0.967 25 R CB -0.370 29.829 30.300 -0.167 0.000 0.861 25 R HN 0.323 nan 8.270 nan 0.000 0.442 26 R N -0.436 119.971 120.500 -0.155 0.000 2.066 26 R HA -0.108 4.232 4.340 0.000 0.000 0.232 26 R C 2.208 178.454 176.300 -0.089 0.000 1.131 26 R CA 1.534 57.563 56.100 -0.118 0.000 0.955 26 R CB -0.640 29.576 30.300 -0.140 0.000 0.851 26 R HN 0.203 nan 8.270 nan 0.000 0.432 27 L N 1.429 122.597 121.223 -0.090 0.000 2.012 27 L HA -0.092 4.249 4.340 0.000 0.000 0.210 27 L C 0.626 177.476 176.870 -0.033 0.000 1.073 27 L CA 1.556 56.376 54.840 -0.034 0.000 0.748 27 L CB -0.345 41.731 42.059 0.029 0.000 0.891 27 L HN 0.015 nan 8.230 nan 0.000 0.431 28 L N 0.460 121.651 121.223 -0.054 0.000 2.439 28 L HA 0.214 4.554 4.340 0.000 0.000 0.269 28 L C -1.895 174.952 176.870 -0.039 0.000 1.179 28 L CA -1.952 52.864 54.840 -0.040 0.000 0.828 28 L CB -0.398 41.629 42.059 -0.053 0.000 1.106 28 L HN 0.008 nan 8.230 nan 0.000 0.467 29 P HA 0.022 nan 4.420 nan 0.000 0.269 29 P C -0.234 177.037 177.300 -0.049 0.000 1.209 29 P CA -0.250 62.833 63.100 -0.029 0.000 0.776 29 P CB 0.466 32.157 31.700 -0.015 0.000 0.876 30 D N 1.393 121.762 120.400 -0.052 0.000 2.271 30 D HA -0.176 4.464 4.640 0.000 0.000 0.207 30 D C 0.909 177.145 176.300 -0.107 0.000 0.983 30 D CA 1.423 55.381 54.000 -0.070 0.000 0.878 30 D CB -0.447 40.322 40.800 -0.050 0.000 0.920 30 D HN 0.558 nan 8.370 nan 0.000 0.479 31 D N -0.537 119.808 120.400 -0.093 0.000 2.355 31 D HA -0.051 4.589 4.640 0.000 0.000 0.218 31 D C 0.081 176.264 176.300 -0.194 0.000 1.004 31 D CA 0.227 54.153 54.000 -0.124 0.000 0.880 31 D CB -0.410 40.362 40.800 -0.046 0.000 0.911 31 D HN -0.124 nan 8.370 nan 0.000 0.528 32 T N 1.218 115.686 114.554 -0.143 0.000 2.733 32 T HA 0.168 4.518 4.350 0.000 0.000 0.294 32 T C -0.114 174.507 174.700 -0.131 0.000 0.956 32 T CA -0.608 61.440 62.100 -0.086 0.000 0.987 32 T CB 0.715 69.592 68.868 0.015 0.000 0.920 32 T HN 0.167 nan 8.240 nan 0.000 0.470 33 H N 2.259 121.347 119.070 0.029 0.000 2.603 33 H HA 0.409 4.965 4.556 0.000 0.000 0.370 33 H C -0.027 175.293 175.328 -0.014 0.000 1.225 33 H CA -0.306 55.742 56.048 -0.000 0.000 1.410 33 H CB 1.074 30.834 29.762 -0.004 0.000 1.495 33 H HN 0.433 nan 8.280 nan 0.000 0.602 34 I N 2.097 122.726 120.570 0.099 0.000 2.436 34 I HA 0.174 4.344 4.170 0.000 0.000 0.289 34 I C -0.032 176.097 176.117 0.020 0.000 1.010 34 I CA -0.332 60.984 61.300 0.027 0.000 1.098 34 I CB 1.656 39.628 38.000 -0.046 0.000 1.266 34 I HN 0.287 nan 8.210 nan 0.000 0.434 35 M N 6.746 126.356 119.600 0.018 0.000 2.072 35 M HA 0.642 5.123 4.480 0.000 0.000 0.331 35 M C -0.678 175.640 176.300 0.030 0.000 1.004 35 M CA -0.459 54.830 55.300 -0.018 0.000 0.952 35 M CB 1.222 33.766 32.600 -0.093 0.000 1.511 35 M HN 0.673 nan 8.290 nan 0.000 0.422 36 A N 4.823 127.651 122.820 0.013 0.000 2.409 36 A HA 0.513 4.833 4.320 0.000 0.000 0.262 36 A C -0.457 177.125 177.584 -0.003 0.000 1.113 36 A CA -0.538 51.508 52.037 0.016 0.000 0.790 36 A CB 0.255 19.241 19.000 -0.023 0.000 1.046 36 A HN 0.704 nan 8.150 nan 0.000 0.496 37 V N 4.431 124.343 119.914 -0.003 0.000 2.353 37 V HA 0.225 4.345 4.120 0.000 0.000 0.264 37 V C 0.800 176.920 176.094 0.042 0.000 1.049 37 V CA 0.216 62.540 62.300 0.040 0.000 0.896 37 V CB 0.753 32.644 31.823 0.113 0.000 1.025 37 V HN 0.928 nan 8.190 nan 0.000 0.475 38 V N 2.411 122.373 119.914 0.081 0.000 3.006 38 V HA 0.293 4.413 4.120 0.000 0.000 0.357 38 V C 0.802 176.996 176.094 0.167 0.000 1.377 38 V CA -0.687 61.691 62.300 0.130 0.000 1.198 38 V CB -0.598 31.272 31.823 0.079 0.000 1.216 38 V HN 0.816 nan 8.190 nan 0.000 0.520 39 K N 0.980 121.507 120.400 0.211 0.000 2.234 39 K HA 0.547 4.867 4.320 0.000 0.000 0.251 39 K C 0.739 177.461 176.600 0.204 0.000 1.011 39 K CA 0.365 56.743 56.287 0.152 0.000 0.889 39 K CB 0.424 33.009 32.500 0.143 0.000 1.011 39 K HN 1.199 nan 8.250 nan 0.000 0.505 40 A N 1.329 124.212 122.820 0.105 0.000 2.739 40 A HA -0.247 4.073 4.320 0.000 0.000 0.296 40 A C 0.377 178.042 177.584 0.136 0.000 1.488 40 A CA 1.153 53.254 52.037 0.107 0.000 0.746 40 A CB -2.448 16.585 19.000 0.056 0.000 1.047 40 A HN 1.083 nan 8.150 nan 0.000 0.477 41 N N -2.462 116.309 118.700 0.118 0.000 2.738 41 N HA 0.070 4.811 4.740 0.000 0.000 0.249 41 N C 0.418 176.055 175.510 0.211 0.000 1.047 41 N CA 2.365 55.503 53.050 0.146 0.000 0.707 41 N CB -1.624 36.952 38.487 0.149 0.000 0.937 41 N HN 2.393 nan 8.380 nan 0.000 0.545 42 A N 0.356 123.316 122.820 0.233 0.000 2.667 42 A HA -0.201 4.119 4.320 0.000 0.000 0.298 42 A C 0.592 178.278 177.584 0.170 0.000 1.483 42 A CA 1.141 53.349 52.037 0.285 0.000 0.738 42 A CB -2.344 16.867 19.000 0.351 0.000 1.067 42 A HN 1.331 nan 8.150 nan 0.000 0.451 43 Y N -2.819 117.421 120.300 -0.101 0.000 3.225 43 Y HA -0.141 4.409 4.550 0.000 0.000 0.211 43 Y C 1.962 177.815 175.900 -0.079 0.000 1.223 43 Y CA 1.900 59.871 58.100 -0.214 0.000 1.284 43 Y CB -1.912 36.155 38.460 -0.655 0.000 1.367 43 Y HN 2.395 nan 8.280 nan 0.000 0.566 44 G N -1.673 107.215 108.800 0.147 0.000 2.184 44 G HA2 -0.413 3.547 3.960 0.000 0.000 0.264 44 G HA3 -0.413 3.547 3.960 0.000 0.000 0.264 44 G C 0.624 175.609 174.900 0.140 0.000 0.975 44 G CA 0.696 45.844 45.100 0.081 0.000 0.642 44 G HN 0.635 nan 8.290 nan 0.000 0.536 45 H N 0.028 119.200 119.070 0.170 0.000 2.563 45 H HA 0.458 5.014 4.556 0.000 0.000 0.264 45 H C 1.576 177.162 175.328 0.430 0.000 0.957 45 H CA 1.439 57.688 56.048 0.335 0.000 1.173 45 H CB 0.739 30.728 29.762 0.379 0.000 1.420 45 H HN 1.459 nan 8.280 nan 0.000 0.551 46 G N 1.583 110.655 108.800 0.453 0.000 3.224 46 G HA2 -0.186 3.774 3.960 0.000 0.000 0.684 46 G HA3 -0.186 3.774 3.960 0.000 0.000 0.684 46 G C 0.372 175.431 174.900 0.265 0.000 1.180 46 G CA -0.010 45.342 45.100 0.420 0.000 1.099 46 G HN 0.336 nan 8.290 nan 0.000 0.476 47 D N 1.488 121.994 120.400 0.177 0.000 2.108 47 D HA -0.195 4.445 4.640 0.000 0.000 0.190 47 D C 2.314 178.646 176.300 0.053 0.000 0.995 47 D CA 1.983 56.049 54.000 0.111 0.000 0.834 47 D CB -0.540 40.301 40.800 0.068 0.000 0.967 47 D HN 0.968 nan 8.370 nan 0.000 0.446 48 V N 0.238 120.157 119.914 0.009 0.000 2.427 48 V HA -0.263 3.858 4.120 0.000 0.000 0.248 48 V C 2.448 178.496 176.094 -0.076 0.000 1.051 48 V CA 2.120 64.398 62.300 -0.036 0.000 1.048 48 V CB -0.426 31.366 31.823 -0.052 0.000 0.666 48 V HN 0.082 nan 8.190 nan 0.000 0.456 49 Q N -0.389 119.322 119.800 -0.149 0.000 2.020 49 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 49 Q C 2.159 178.133 176.000 -0.044 0.000 0.982 49 Q CA 2.376 58.036 55.803 -0.238 0.000 0.838 49 Q CB -0.635 27.689 28.738 -0.690 0.000 0.899 49 Q HN 0.549 nan 8.270 nan 0.000 0.423 50 V N 0.649 120.602 119.914 0.066 0.000 2.358 50 V HA -0.257 3.863 4.120 0.000 0.000 0.246 50 V C 2.122 178.229 176.094 0.023 0.000 1.047 50 V CA 1.662 64.016 62.300 0.091 0.000 1.035 50 V CB -1.099 30.829 31.823 0.175 0.000 0.658 50 V HN 0.437 nan 8.190 nan 0.000 0.452 51 A N -0.164 122.665 122.820 0.015 0.000 1.883 51 A HA -0.242 4.078 4.320 0.000 0.000 0.217 51 A C 2.394 179.972 177.584 -0.011 0.000 1.186 51 A CA 1.889 53.922 52.037 -0.006 0.000 0.624 51 A CB -0.534 18.461 19.000 -0.009 0.000 0.822 51 A HN 0.465 nan 8.150 nan 0.000 0.444 52 R N -1.014 119.478 120.500 -0.013 0.000 2.080 52 R HA -0.123 4.217 4.340 0.000 0.000 0.236 52 R C 2.360 178.671 176.300 0.019 0.000 1.137 52 R CA 2.051 58.147 56.100 -0.007 0.000 0.943 52 R CB -0.891 29.394 30.300 -0.025 0.000 0.846 52 R HN 0.584 nan 8.270 nan 0.000 0.431 53 T N 0.779 115.352 114.554 0.032 0.000 2.746 53 T HA -0.138 4.212 4.350 0.000 0.000 0.267 53 T C 1.911 176.638 174.700 0.045 0.000 1.039 53 T CA 1.395 63.546 62.100 0.085 0.000 1.142 53 T CB -0.261 68.667 68.868 0.101 0.000 0.866 53 T HN 0.389 nan 8.240 nan 0.000 0.444 54 A N 1.278 124.090 122.820 -0.014 0.000 1.902 54 A HA 0.019 4.340 4.320 0.000 0.000 0.217 54 A C 2.308 179.855 177.584 -0.062 0.000 1.181 54 A CA 1.204 53.202 52.037 -0.065 0.000 0.623 54 A CB -0.881 18.081 19.000 -0.063 0.000 0.818 54 A HN 0.473 nan 8.150 nan 0.000 0.443 55 L N -0.147 121.059 121.223 -0.028 0.000 2.131 55 L HA -0.201 4.139 4.340 0.000 0.000 0.210 55 L C 2.641 179.509 176.870 -0.004 0.000 1.092 55 L CA 1.717 56.545 54.840 -0.019 0.000 0.759 55 L CB -0.501 41.551 42.059 -0.010 0.000 0.903 55 L HN 0.740 nan 8.230 nan 0.000 0.435 56 E N 0.385 120.606 120.200 0.034 0.000 2.371 56 E HA -0.090 4.260 4.350 0.000 0.000 0.194 56 E C 1.832 178.497 176.600 0.109 0.000 1.012 56 E CA 0.811 57.274 56.400 0.105 0.000 0.860 56 E CB 0.040 29.843 29.700 0.171 0.000 0.811 56 E HN 0.376 nan 8.360 nan 0.000 0.502 57 A N 0.703 123.440 122.820 -0.137 0.000 2.238 57 A HA 0.424 4.744 4.320 0.000 0.000 0.210 57 A C 1.756 179.142 177.584 -0.329 0.000 1.179 57 A CA 0.595 52.269 52.037 -0.605 0.000 0.827 57 A CB 0.093 18.533 19.000 -0.935 0.000 0.856 57 A HN 0.512 nan 8.150 nan 0.000 0.488 58 G N -2.446 106.257 108.800 -0.160 0.000 2.425 58 G HA2 0.260 4.220 3.960 0.000 0.000 0.177 58 G HA3 0.260 4.220 3.960 0.000 0.000 0.177 58 G C 0.354 175.206 174.900 -0.080 0.000 0.999 58 G CA 0.004 45.035 45.100 -0.114 0.000 0.723 58 G HN 1.259 nan 8.290 nan 0.000 0.491 59 A N 0.657 123.432 122.820 -0.075 0.000 2.322 59 A HA 0.771 5.091 4.320 0.000 0.000 0.269 59 A C 1.367 178.938 177.584 -0.021 0.000 1.094 59 A CA 1.049 53.060 52.037 -0.042 0.000 0.807 59 A CB 0.861 19.838 19.000 -0.038 0.000 1.047 59 A HN 1.514 nan 8.150 nan 0.000 0.487 60 S N 0.738 116.434 115.700 -0.006 0.000 2.604 60 S HA 0.333 4.803 4.470 0.000 0.000 0.235 60 S C 0.540 175.119 174.600 -0.033 0.000 1.043 60 S CA -0.350 57.847 58.200 -0.005 0.000 0.997 60 S CB 0.209 63.430 63.200 0.035 0.000 0.956 60 S HN 0.752 nan 8.310 nan 0.000 0.535 61 R N -0.172 120.300 120.500 -0.047 0.000 2.817 61 R HA 0.789 5.129 4.340 0.000 0.000 0.268 61 R C -1.658 174.601 176.300 -0.068 0.000 1.027 61 R CA -0.847 55.208 56.100 -0.075 0.000 0.928 61 R CB 1.371 31.602 30.300 -0.115 0.000 1.228 61 R HN 0.125 nan 8.270 nan 0.000 0.469 62 L N 0.017 121.191 121.223 -0.081 0.000 2.327 62 L HA 0.934 5.274 4.340 0.000 0.000 0.258 62 L C -0.872 175.945 176.870 -0.088 0.000 1.024 62 L CA -1.180 53.620 54.840 -0.066 0.000 0.825 62 L CB 2.234 44.262 42.059 -0.052 0.000 1.386 62 L HN 0.733 nan 8.230 nan 0.000 0.417 63 A N 0.796 123.580 122.820 -0.060 0.000 2.449 63 A HA 0.892 5.213 4.320 0.000 0.000 0.302 63 A C -0.892 176.680 177.584 -0.022 0.000 1.048 63 A CA -0.575 51.423 52.037 -0.064 0.000 0.708 63 A CB 1.947 20.909 19.000 -0.065 0.000 1.274 63 A HN 0.618 nan 8.150 nan 0.000 0.410 64 V N -1.527 118.366 119.914 -0.035 0.000 3.158 64 V HA 0.913 5.033 4.120 0.000 0.000 0.311 64 V C 0.876 176.965 176.094 -0.008 0.000 1.181 64 V CA -0.040 62.239 62.300 -0.036 0.000 1.054 64 V CB 1.137 32.894 31.823 -0.110 0.000 1.085 64 V HN 1.584 nan 8.190 nan 0.000 0.446 65 A N 0.721 123.539 122.820 -0.003 0.000 1.903 65 A HA 0.557 4.877 4.320 0.000 0.000 0.213 65 A C 0.689 178.430 177.584 0.261 0.000 1.185 65 A CA 1.624 53.746 52.037 0.141 0.000 0.628 65 A CB -0.416 18.744 19.000 0.267 0.000 0.830 65 A HN 1.493 nan 8.150 nan 0.000 0.446 66 F N -5.456 114.513 119.950 0.032 0.000 2.664 66 F HA 0.622 5.149 4.527 0.000 0.000 0.317 66 F C 0.289 176.107 175.800 0.030 0.000 1.108 66 F CA -1.311 56.711 58.000 0.037 0.000 0.957 66 F CB 0.451 39.475 39.000 0.040 0.000 1.365 66 F HN -0.095 nan 8.300 nan 0.000 0.475 67 L N 1.567 122.920 121.223 0.217 0.000 2.051 67 L HA -0.166 4.174 4.340 0.000 0.000 0.214 67 L C 1.415 178.294 176.870 0.015 0.000 1.076 67 L CA 2.291 57.186 54.840 0.091 0.000 0.758 67 L CB -1.135 40.999 42.059 0.125 0.000 0.890 67 L HN 0.808 nan 8.230 nan 0.000 0.433 68 D N -0.901 119.551 120.400 0.087 0.000 2.149 68 D HA -0.205 4.435 4.640 0.000 0.000 0.198 68 D C 2.035 178.234 176.300 -0.168 0.000 0.990 68 D CA 1.533 55.541 54.000 0.013 0.000 0.839 68 D CB -0.098 40.818 40.800 0.194 0.000 0.948 68 D HN 0.517 nan 8.370 nan 0.000 0.460 69 E N 0.151 120.085 120.200 -0.443 0.000 2.150 69 E HA -0.103 4.247 4.350 0.000 0.000 0.193 69 E C 2.109 178.593 176.600 -0.194 0.000 0.985 69 E CA 0.839 57.016 56.400 -0.372 0.000 0.814 69 E CB -0.052 29.317 29.700 -0.550 0.000 0.752 69 E HN 0.292 nan 8.360 nan 0.000 0.466 70 A N 1.005 123.727 122.820 -0.164 0.000 1.897 70 A HA -0.102 4.218 4.320 0.000 0.000 0.215 70 A C 2.149 179.685 177.584 -0.079 0.000 1.181 70 A CA 0.787 52.762 52.037 -0.103 0.000 0.620 70 A CB -0.474 18.475 19.000 -0.086 0.000 0.821 70 A HN 0.112 nan 8.150 nan 0.000 0.443 71 L N -0.691 120.491 121.223 -0.068 0.000 2.093 71 L HA -0.169 4.171 4.340 0.000 0.000 0.208 71 L C 3.051 179.895 176.870 -0.045 0.000 1.085 71 L CA 0.972 55.782 54.840 -0.050 0.000 0.755 71 L CB -0.530 41.510 42.059 -0.031 0.000 0.904 71 L HN 0.426 nan 8.230 nan 0.000 0.435 72 A N 0.086 122.877 122.820 -0.049 0.000 1.933 72 A HA -0.152 4.168 4.320 0.000 0.000 0.218 72 A C 2.278 179.842 177.584 -0.034 0.000 1.175 72 A CA 1.335 53.351 52.037 -0.035 0.000 0.628 72 A CB -0.596 18.383 19.000 -0.036 0.000 0.814 72 A HN 0.344 nan 8.150 nan 0.000 0.444 73 L N -1.139 120.057 121.223 -0.045 0.000 2.027 73 L HA -0.167 4.174 4.340 0.000 0.000 0.206 73 L C 2.901 179.747 176.870 -0.040 0.000 1.074 73 L CA 1.079 55.895 54.840 -0.040 0.000 0.745 73 L CB -0.453 41.578 42.059 -0.047 0.000 0.898 73 L HN 0.313 nan 8.230 nan 0.000 0.433 74 R N 0.089 120.561 120.500 -0.046 0.000 2.081 74 R HA -0.188 4.152 4.340 0.000 0.000 0.235 74 R C 2.049 178.327 176.300 -0.037 0.000 1.131 74 R CA 1.267 57.339 56.100 -0.046 0.000 0.960 74 R CB -0.450 29.816 30.300 -0.056 0.000 0.856 74 R HN 0.482 nan 8.270 nan 0.000 0.436 75 E N 0.855 121.036 120.200 -0.032 0.000 2.058 75 E HA -0.185 4.165 4.350 0.000 0.000 0.194 75 E C 1.293 177.881 176.600 -0.019 0.000 0.997 75 E CA 1.405 57.792 56.400 -0.023 0.000 0.801 75 E CB 0.054 29.744 29.700 -0.016 0.000 0.746 75 E HN 0.216 nan 8.360 nan 0.000 0.450 76 K N -1.006 119.382 120.400 -0.020 0.000 2.569 76 K HA 0.047 4.368 4.320 0.000 0.000 0.193 76 K C 0.776 177.362 176.600 -0.024 0.000 1.026 76 K CA 0.456 56.731 56.287 -0.020 0.000 1.093 76 K CB 0.508 32.996 32.500 -0.020 0.000 0.849 76 K HN 0.303 nan 8.250 nan 0.000 0.509 77 G N 0.889 109.674 108.800 -0.025 0.000 2.175 77 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 77 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 77 G C 0.116 174.999 174.900 -0.028 0.000 0.982 77 G CA -0.509 44.576 45.100 -0.025 0.000 0.641 77 G HN 0.156 nan 8.290 nan 0.000 0.527 78 I N 1.219 121.770 120.570 -0.032 0.000 2.556 78 I HA 0.185 4.355 4.170 0.000 0.000 0.284 78 I C 1.189 177.283 176.117 -0.038 0.000 1.114 78 I CA 0.504 61.784 61.300 -0.034 0.000 1.418 78 I CB 0.911 38.889 38.000 -0.037 0.000 1.394 78 I HN 0.217 nan 8.210 nan 0.000 0.552 79 E N 3.625 123.804 120.200 -0.035 0.000 2.465 79 E HA 0.169 4.519 4.350 0.000 0.000 0.209 79 E C 0.588 177.161 176.600 -0.045 0.000 0.951 79 E CA -0.090 56.287 56.400 -0.038 0.000 0.997 79 E CB 0.889 30.572 29.700 -0.028 0.000 1.025 79 E HN 0.753 nan 8.360 nan 0.000 0.500 80 A N 3.009 125.803 122.820 -0.043 0.000 2.406 80 A HA 0.250 4.570 4.320 0.000 0.000 0.243 80 A C -2.296 175.248 177.584 -0.068 0.000 1.082 80 A CA -0.902 51.105 52.037 -0.050 0.000 0.786 80 A CB -0.396 18.578 19.000 -0.043 0.000 1.029 80 A HN -0.148 nan 8.150 nan 0.000 0.495 81 P HA 0.303 nan 4.420 nan 0.000 0.268 81 P C -0.903 176.334 177.300 -0.105 0.000 1.205 81 P CA 0.586 63.625 63.100 -0.102 0.000 0.771 81 P CB 0.296 31.931 31.700 -0.108 0.000 0.858 82 I N 2.769 123.270 120.570 -0.114 0.000 2.533 82 I HA 0.381 4.551 4.170 0.000 0.000 0.290 82 I C -0.622 175.413 176.117 -0.135 0.000 1.056 82 I CA -1.075 60.157 61.300 -0.114 0.000 1.057 82 I CB 2.009 39.953 38.000 -0.094 0.000 1.240 82 I HN 0.143 nan 8.210 nan 0.000 0.423 83 L N 7.423 128.548 121.223 -0.164 0.000 2.341 83 L HA 0.582 4.922 4.340 0.000 0.000 0.278 83 L C -0.908 175.888 176.870 -0.122 0.000 1.005 83 L CA -0.429 54.292 54.840 -0.198 0.000 0.818 83 L CB 1.828 43.655 42.059 -0.386 0.000 1.259 83 L HN 0.329 nan 8.230 nan 0.000 0.418 84 V N 7.026 126.899 119.914 -0.068 0.000 2.408 84 V HA 0.150 4.270 4.120 0.000 0.000 0.267 84 V C 1.262 177.374 176.094 0.031 0.000 1.047 84 V CA -0.114 62.181 62.300 -0.007 0.000 0.937 84 V CB 1.129 32.970 31.823 0.031 0.000 0.999 84 V HN 0.853 nan 8.190 nan 0.000 0.472 85 L N 4.274 125.524 121.223 0.045 0.000 2.240 85 L HA 0.161 4.501 4.340 0.000 0.000 0.211 85 L C 1.616 178.570 176.870 0.140 0.000 1.106 85 L CA 1.120 56.020 54.840 0.099 0.000 0.793 85 L CB -0.336 41.757 42.059 0.057 0.000 0.927 85 L HN 0.776 nan 8.230 nan 0.000 0.446 86 G N -0.750 108.129 108.800 0.132 0.000 2.606 86 G HA2 0.603 4.564 3.960 0.000 0.000 0.262 86 G HA3 0.603 4.564 3.960 0.000 0.000 0.262 86 G C -0.502 174.513 174.900 0.192 0.000 1.394 86 G CA 0.010 45.195 45.100 0.141 0.000 1.044 86 G HN 0.176 nan 8.290 nan 0.000 0.553 87 A N -0.880 122.067 122.820 0.211 0.000 2.332 87 A HA 0.658 4.978 4.320 0.000 0.000 0.258 87 A C 0.571 178.280 177.584 0.209 0.000 1.087 87 A CA 0.577 52.762 52.037 0.246 0.000 0.802 87 A CB 0.268 19.438 19.000 0.283 0.000 1.042 87 A HN 1.829 nan 8.150 nan 0.000 0.489 88 S N 0.275 116.126 115.700 0.252 0.000 2.671 88 S HA 0.679 5.149 4.470 0.000 0.000 0.277 88 S C -0.799 174.078 174.600 0.463 0.000 1.165 88 S CA -1.048 57.336 58.200 0.307 0.000 0.822 88 S CB 1.076 64.446 63.200 0.283 0.000 1.150 88 S HN 0.722 nan 8.310 nan 0.000 0.479 89 R N 0.790 121.473 120.500 0.304 0.000 2.308 89 R HA 0.369 4.710 4.340 0.000 0.000 0.305 89 R C -1.990 174.316 176.300 0.010 0.000 1.053 89 R CA -2.085 54.109 56.100 0.157 0.000 0.957 89 R CB 0.444 30.781 30.300 0.061 0.000 1.022 89 R HN 0.444 nan 8.270 nan 0.000 0.461 90 P HA -0.199 nan 4.420 nan 0.000 0.218 90 P C 0.845 177.909 177.300 -0.394 0.000 1.148 90 P CA 1.268 63.768 63.100 -1.000 0.000 0.822 90 P CB 0.219 31.264 31.700 -1.091 0.000 0.784 91 A N -0.347 122.349 122.820 -0.208 0.000 2.015 91 A HA -0.160 4.161 4.320 0.000 0.000 0.219 91 A C 1.635 179.190 177.584 -0.048 0.000 1.163 91 A CA 1.632 53.614 52.037 -0.092 0.000 0.646 91 A CB -1.082 17.885 19.000 -0.055 0.000 0.806 91 A HN 0.081 nan 8.150 nan 0.000 0.448 92 D N -0.286 120.099 120.400 -0.024 0.000 2.328 92 D HA 0.300 4.940 4.640 0.000 0.000 0.226 92 D C 1.810 178.100 176.300 -0.016 0.000 1.066 92 D CA 0.741 54.744 54.000 0.004 0.000 0.861 92 D CB 0.059 40.890 40.800 0.053 0.000 0.912 92 D HN 0.409 nan 8.370 nan 0.000 0.521 93 A N 1.021 123.814 122.820 -0.045 0.000 1.908 93 A HA -0.129 4.191 4.320 0.000 0.000 0.218 93 A C 2.288 179.662 177.584 -0.351 0.000 1.181 93 A CA 1.912 53.895 52.037 -0.089 0.000 0.627 93 A CB -0.431 18.541 19.000 -0.047 0.000 0.818 93 A HN 0.263 nan 8.150 nan 0.000 0.445 94 A N -0.739 121.802 122.820 -0.466 0.000 1.930 94 A HA 0.055 4.375 4.320 0.000 0.000 0.217 94 A C 2.099 179.567 177.584 -0.194 0.000 1.175 94 A CA 1.599 53.317 52.037 -0.531 0.000 0.627 94 A CB -0.520 18.382 19.000 -0.163 0.000 0.815 94 A HN 0.699 nan 8.150 nan 0.000 0.443 95 L N -0.148 121.002 121.223 -0.122 0.000 2.027 95 L HA -0.020 4.321 4.340 0.000 0.000 0.206 95 L C 2.592 179.395 176.870 -0.112 0.000 1.074 95 L CA 2.267 57.055 54.840 -0.088 0.000 0.745 95 L CB -0.883 41.150 42.059 -0.044 0.000 0.898 95 L HN 0.308 nan 8.230 nan 0.000 0.433 96 A N -0.451 122.310 122.820 -0.099 0.000 1.898 96 A HA -0.043 4.277 4.320 0.000 0.000 0.216 96 A C 2.446 179.955 177.584 -0.125 0.000 1.181 96 A CA 1.727 53.708 52.037 -0.094 0.000 0.620 96 A CB -1.161 17.803 19.000 -0.061 0.000 0.819 96 A HN 0.588 nan 8.150 nan 0.000 0.442 97 A N -0.714 122.023 122.820 -0.138 0.000 1.902 97 A HA -0.218 4.102 4.320 0.000 0.000 0.217 97 A C 2.194 179.691 177.584 -0.146 0.000 1.181 97 A CA 1.849 53.847 52.037 -0.065 0.000 0.623 97 A CB -0.580 18.430 19.000 0.018 0.000 0.818 97 A HN 0.658 nan 8.150 nan 0.000 0.443 98 Q N -0.971 118.631 119.800 -0.330 0.000 2.119 98 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 98 Q C 1.435 177.152 176.000 -0.471 0.000 0.972 98 Q CA 1.322 56.645 55.803 -0.801 0.000 0.847 98 Q CB -0.049 28.259 28.738 -0.715 0.000 0.903 98 Q HN 0.589 nan 8.270 nan 0.000 0.433 99 Q N 0.386 120.025 119.800 -0.268 0.000 2.322 99 Q HA 0.053 4.393 4.340 0.000 0.000 0.203 99 Q C -0.480 175.430 176.000 -0.150 0.000 0.923 99 Q CA 0.196 55.890 55.803 -0.182 0.000 0.949 99 Q CB 0.310 28.970 28.738 -0.131 0.000 1.039 99 Q HN 0.366 nan 8.270 nan 0.000 0.496 100 R N 0.316 120.722 120.500 -0.156 0.000 3.264 100 R HA -0.173 4.167 4.340 0.000 0.000 0.251 100 R C -0.634 175.582 176.300 -0.139 0.000 0.971 100 R CA 0.403 56.419 56.100 -0.140 0.000 0.658 100 R CB -2.293 27.931 30.300 -0.126 0.000 1.095 100 R HN 0.220 nan 8.270 nan 0.000 0.443 101 I N 0.511 121.005 120.570 -0.126 0.000 2.406 101 I HA 0.448 4.618 4.170 0.000 0.000 0.290 101 I C 0.743 176.794 176.117 -0.111 0.000 0.999 101 I CA -0.725 60.508 61.300 -0.111 0.000 1.124 101 I CB 1.833 39.779 38.000 -0.090 0.000 1.289 101 I HN 0.260 nan 8.210 nan 0.000 0.441 102 A N 7.595 130.354 122.820 -0.102 0.000 2.340 102 A HA 0.794 5.114 4.320 0.000 0.000 0.268 102 A C -0.596 176.951 177.584 -0.061 0.000 1.100 102 A CA -0.218 51.781 52.037 -0.063 0.000 0.803 102 A CB 0.511 19.521 19.000 0.016 0.000 1.043 102 A HN 0.694 nan 8.150 nan 0.000 0.488 103 L N 0.858 122.045 121.223 -0.060 0.000 2.354 103 L HA 0.448 4.788 4.340 0.000 0.000 0.269 103 L C 0.210 177.149 176.870 0.115 0.000 1.005 103 L CA -0.594 54.241 54.840 -0.008 0.000 0.819 103 L CB 2.353 44.380 42.059 -0.054 0.000 1.311 103 L HN 0.667 nan 8.230 nan 0.000 0.423 104 T N 1.653 116.266 114.554 0.098 0.000 2.889 104 T HA 0.451 4.801 4.350 0.000 0.000 0.291 104 T C -0.665 174.001 174.700 -0.057 0.000 0.995 104 T CA -0.160 62.051 62.100 0.186 0.000 1.092 104 T CB 1.681 70.718 68.868 0.282 0.000 0.954 104 T HN 0.303 nan 8.240 nan 0.000 0.506 105 V N 4.837 124.698 119.914 -0.089 0.000 2.841 105 V HA 0.725 4.845 4.120 0.000 0.000 0.310 105 V C -1.205 174.739 176.094 -0.250 0.000 1.090 105 V CA -0.787 61.212 62.300 -0.501 0.000 0.930 105 V CB 1.674 33.094 31.823 -0.672 0.000 1.014 105 V HN 0.937 nan 8.190 nan 0.000 0.425 106 F N 3.072 122.885 119.950 -0.229 0.000 3.022 106 F HA 0.613 5.140 4.527 0.000 0.000 0.351 106 F C 0.192 175.941 175.800 -0.084 0.000 1.170 106 F CA -0.704 57.212 58.000 -0.140 0.000 1.066 106 F CB 0.181 39.103 39.000 -0.131 0.000 1.297 106 F HN 0.275 nan 8.300 nan 0.000 0.519 107 R N 0.726 121.022 120.500 -0.340 0.000 2.574 107 R HA 0.386 4.726 4.340 0.000 0.000 0.288 107 R C 0.815 177.070 176.300 -0.075 0.000 1.004 107 R CA 0.079 56.107 56.100 -0.121 0.000 0.895 107 R CB 2.052 32.297 30.300 -0.091 0.000 1.191 107 R HN 0.170 nan 8.270 nan 0.000 0.444 108 S N 0.680 116.371 115.700 -0.016 0.000 2.402 108 S HA -0.170 4.300 4.470 0.000 0.000 0.229 108 S C 1.344 175.972 174.600 0.046 0.000 1.021 108 S CA 1.605 59.809 58.200 0.006 0.000 0.974 108 S CB -0.133 63.071 63.200 0.007 0.000 0.800 108 S HN 0.764 nan 8.310 nan 0.000 0.484 109 D N 0.100 120.530 120.400 0.050 0.000 2.264 109 D HA -0.158 4.483 4.640 0.000 0.000 0.208 109 D C 1.530 177.874 176.300 0.073 0.000 0.966 109 D CA 0.563 54.594 54.000 0.052 0.000 0.864 109 D CB -1.042 39.782 40.800 0.040 0.000 0.933 109 D HN 0.681 nan 8.370 nan 0.000 0.499 110 W N 1.035 122.266 121.300 -0.115 0.000 2.381 110 W HA 0.021 4.682 4.660 0.001 0.000 0.301 110 W C 1.948 178.409 176.519 -0.097 0.000 1.205 110 W CA 1.079 58.343 57.345 -0.135 0.000 1.285 110 W CB -0.120 29.183 29.460 -0.262 0.000 1.133 110 W HN -0.081 nan 8.180 nan 0.000 0.521 111 L N 0.328 121.740 121.223 0.315 0.000 2.141 111 L HA -0.163 4.177 4.340 0.000 0.000 0.209 111 L C 2.354 179.344 176.870 0.200 0.000 1.094 111 L CA 1.375 56.372 54.840 0.263 0.000 0.763 111 L CB -0.795 41.349 42.059 0.143 0.000 0.908 111 L HN 0.041 nan 8.230 nan 0.000 0.437 112 E N 0.251 120.517 120.200 0.109 0.000 2.038 112 E HA -0.244 4.106 4.350 0.000 0.000 0.195 112 E C 2.075 178.700 176.600 0.042 0.000 1.000 112 E CA 1.513 57.959 56.400 0.077 0.000 0.803 112 E CB -0.027 29.697 29.700 0.040 0.000 0.750 112 E HN 0.539 nan 8.360 nan 0.000 0.448 113 E N 0.476 120.650 120.200 -0.043 0.000 2.110 113 E HA -0.177 4.173 4.350 0.000 0.000 0.193 113 E C 2.063 178.596 176.600 -0.112 0.000 0.988 113 E CA 0.821 57.155 56.400 -0.109 0.000 0.804 113 E CB -0.117 29.452 29.700 -0.219 0.000 0.745 113 E HN 0.213 nan 8.360 nan 0.000 0.458 114 A N 1.440 124.165 122.820 -0.159 0.000 1.858 114 A HA -0.176 4.144 4.320 0.000 0.000 0.216 114 A C 2.392 180.166 177.584 0.316 0.000 1.190 114 A CA 1.705 53.724 52.037 -0.030 0.000 0.617 114 A CB -0.532 18.423 19.000 -0.076 0.000 0.827 114 A HN 0.163 nan 8.150 nan 0.000 0.443 115 S N 0.452 116.395 115.700 0.404 0.000 2.383 115 S HA -0.088 4.383 4.470 0.000 0.000 0.229 115 S C 2.160 176.888 174.600 0.213 0.000 1.030 115 S CA 1.206 59.615 58.200 0.349 0.000 1.002 115 S CB -0.506 62.866 63.200 0.286 0.000 0.829 115 S HN 0.816 nan 8.310 nan 0.000 0.467 116 A N 0.947 123.847 122.820 0.135 0.000 2.015 116 A HA 0.127 4.447 4.320 0.000 0.000 0.219 116 A C 1.888 179.526 177.584 0.090 0.000 1.163 116 A CA 0.948 53.032 52.037 0.078 0.000 0.646 116 A CB -0.418 18.605 19.000 0.038 0.000 0.806 116 A HN 0.507 nan 8.150 nan 0.000 0.448 117 L N -3.034 118.265 121.223 0.127 0.000 2.664 117 L HA 0.312 4.652 4.340 0.000 0.000 0.233 117 L C 0.143 177.175 176.870 0.269 0.000 1.113 117 L CA -0.146 54.778 54.840 0.140 0.000 0.896 117 L CB 0.244 42.350 42.059 0.078 0.000 1.163 117 L HN 0.366 nan 8.230 nan 0.000 0.497 118 Y N -0.926 119.470 120.300 0.160 0.000 2.477 118 Y HA 0.459 5.010 4.550 0.000 0.000 0.347 118 Y C 0.301 176.380 175.900 0.299 0.000 0.981 118 Y CA -1.102 57.125 58.100 0.211 0.000 1.033 118 Y CB 2.248 40.870 38.460 0.269 0.000 1.245 118 Y HN -0.255 nan 8.280 nan 0.000 0.455 119 S N 2.553 118.034 115.700 -0.364 0.000 3.101 119 S HA 0.524 4.995 4.470 0.000 0.000 0.252 119 S C -0.265 174.146 174.600 -0.315 0.000 0.920 119 S CA 0.169 58.268 58.200 -0.170 0.000 1.158 119 S CB -0.068 63.076 63.200 -0.094 0.000 1.125 119 S HN 1.385 nan 8.310 nan 0.000 0.608 120 G N 2.485 110.623 108.800 -1.104 0.000 2.408 120 G HA2 -0.011 3.949 3.960 0.000 0.000 0.682 120 G HA3 -0.011 3.949 3.960 0.000 0.000 0.682 120 G C -2.778 171.730 174.900 -0.654 0.000 1.303 120 G CA -0.324 44.064 45.100 -1.186 0.000 0.966 120 G HN 0.012 nan 8.290 nan 0.000 0.560 121 P HA 0.259 nan 4.420 nan 0.000 0.239 121 P C 0.370 177.298 177.300 -0.620 0.000 1.188 121 P CA 0.317 62.950 63.100 -0.779 0.000 0.794 121 P CB 0.122 31.431 31.700 -0.651 0.000 0.937 122 F N 3.414 123.364 119.950 0.000 0.000 2.456 122 F HA 0.334 4.862 4.527 0.000 0.000 0.358 122 F C -1.720 174.240 175.800 0.268 0.000 1.095 122 F CA -2.851 55.232 58.000 0.138 0.000 1.216 122 F CB -0.422 38.669 39.000 0.153 0.000 1.125 122 F HN -0.104 nan 8.300 nan 0.000 0.549 123 P HA 0.304 nan 4.420 nan 0.000 0.282 123 P C -0.640 176.892 177.300 0.386 0.000 1.249 123 P CA -0.239 63.132 63.100 0.451 0.000 0.806 123 P CB 1.317 33.240 31.700 0.371 0.000 0.984 124 I N 2.674 123.403 120.570 0.265 0.000 2.339 124 I HA 0.291 4.462 4.170 0.000 0.000 0.290 124 I C 0.213 176.141 176.117 -0.315 0.000 0.994 124 I CA -0.858 60.380 61.300 -0.104 0.000 1.191 124 I CB 0.443 38.178 38.000 -0.443 0.000 1.343 124 I HN 0.294 nan 8.210 nan 0.000 0.458 125 H N 5.819 124.666 119.070 -0.372 0.000 2.562 125 H HA 0.494 5.050 4.556 0.000 0.000 0.314 125 H C -0.824 174.289 175.328 -0.358 0.000 1.079 125 H CA -0.153 55.756 56.048 -0.231 0.000 1.349 125 H CB 0.674 30.404 29.762 -0.053 0.000 1.432 125 H HN 0.309 nan 8.280 nan 0.000 0.479 126 F N 1.347 121.345 119.950 0.080 0.000 2.483 126 F HA 0.345 4.873 4.527 0.000 0.000 0.329 126 F C 0.583 176.424 175.800 0.069 0.000 1.064 126 F CA -0.534 57.494 58.000 0.045 0.000 0.986 126 F CB 1.324 40.273 39.000 -0.085 0.000 1.218 126 F HN 0.478 nan 8.300 nan 0.000 0.484 127 H N 2.712 121.950 119.070 0.280 0.000 2.800 127 H HA 0.265 4.821 4.556 0.000 0.000 0.322 127 H C -1.174 174.317 175.328 0.272 0.000 0.979 127 H CA -0.873 55.352 56.048 0.294 0.000 1.277 127 H CB 2.110 32.068 29.762 0.327 0.000 1.484 127 H HN 0.417 nan 8.280 nan 0.000 0.512 128 L N 4.196 125.551 121.223 0.219 0.000 2.361 128 L HA 0.149 4.489 4.340 0.000 0.000 0.278 128 L C 0.203 177.066 176.870 -0.012 0.000 1.113 128 L CA -0.128 54.763 54.840 0.085 0.000 0.849 128 L CB 0.358 42.436 42.059 0.031 0.000 1.155 128 L HN 0.395 nan 8.230 nan 0.000 0.452 129 K N 5.787 126.111 120.400 -0.127 0.000 2.201 129 K HA 0.545 4.865 4.320 0.000 0.000 0.278 129 K C -1.011 175.424 176.600 -0.275 0.000 1.027 129 K CA -0.023 55.971 56.287 -0.488 0.000 0.909 129 K CB 0.752 32.973 32.500 -0.465 0.000 1.062 129 K HN 0.736 nan 8.250 nan 0.000 0.465 130 M N 3.204 122.597 119.600 -0.345 0.000 2.311 130 M HA 0.200 4.680 4.480 0.000 0.000 0.325 130 M C -0.952 175.201 176.300 -0.245 0.000 1.061 130 M CA -0.934 54.255 55.300 -0.185 0.000 0.957 130 M CB 1.829 34.377 32.600 -0.086 0.000 1.646 130 M HN 0.609 nan 8.290 nan 0.000 0.434 131 D N 2.181 122.493 120.400 -0.146 0.000 2.347 131 D HA 0.162 4.802 4.640 0.000 0.000 0.235 131 D C 0.596 176.838 176.300 -0.097 0.000 1.149 131 D CA 0.093 54.014 54.000 -0.133 0.000 0.850 131 D CB 1.085 41.837 40.800 -0.081 0.000 1.061 131 D HN 0.728 nan 8.370 nan 0.000 0.487 132 T N 0.313 114.777 114.554 -0.150 0.000 3.129 132 T HA 0.438 4.788 4.350 0.000 0.000 0.267 132 T C 1.104 175.767 174.700 -0.061 0.000 1.018 132 T CA 0.166 62.172 62.100 -0.157 0.000 0.903 132 T CB 0.428 69.128 68.868 -0.280 0.000 1.067 132 T HN 0.449 nan 8.240 nan 0.000 0.549 133 G N 1.032 109.869 108.800 0.062 0.000 3.288 133 G HA2 -0.094 3.866 3.960 0.000 0.000 0.219 133 G HA3 -0.094 3.866 3.960 0.000 0.000 0.219 133 G C 0.472 175.557 174.900 0.308 0.000 0.944 133 G CA 0.189 45.449 45.100 0.266 0.000 0.854 133 G HN 0.341 nan 8.290 nan 0.000 0.632 134 M N 1.261 120.948 119.600 0.146 0.000 2.435 134 M HA 0.443 4.923 4.480 0.000 0.000 0.265 134 M C 1.880 178.218 176.300 0.063 0.000 1.104 134 M CA 2.147 57.518 55.300 0.119 0.000 1.140 134 M CB 0.017 32.669 32.600 0.086 0.000 1.372 134 M HN 1.332 nan 8.290 nan 0.000 0.456 135 G N 0.948 109.770 108.800 0.036 0.000 2.179 135 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 135 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 135 G C 0.826 175.702 174.900 -0.039 0.000 1.010 135 G CA 0.878 45.982 45.100 0.006 0.000 0.736 135 G HN 0.554 nan 8.290 nan 0.000 0.513 136 R N -1.151 119.305 120.500 -0.074 0.000 1.921 136 R HA 0.678 5.018 4.340 0.000 0.000 0.190 136 R C 0.859 177.022 176.300 -0.228 0.000 1.595 136 R CA 0.305 56.333 56.100 -0.120 0.000 1.236 136 R CB 0.150 30.389 30.300 -0.101 0.000 1.010 136 R HN 0.333 nan 8.270 nan 0.000 0.482 137 L N -0.550 120.479 121.223 -0.324 0.000 2.301 137 L HA 0.638 4.979 4.340 0.000 0.000 0.264 137 L C -0.507 176.067 176.870 -0.492 0.000 1.016 137 L CA -0.595 53.873 54.840 -0.619 0.000 0.821 137 L CB 2.239 43.800 42.059 -0.829 0.000 1.346 137 L HN 0.728 nan 8.230 nan 0.000 0.429 138 G N 0.192 108.666 108.800 -0.544 0.000 2.525 138 G HA2 0.117 4.077 3.960 0.000 0.000 0.685 138 G HA3 0.117 4.077 3.960 0.000 0.000 0.685 138 G C -0.975 173.911 174.900 -0.024 0.000 1.285 138 G CA -0.537 44.448 45.100 -0.192 0.000 0.849 138 G HN 0.751 nan 8.290 nan 0.000 0.653 139 V N -1.100 118.849 119.914 0.059 0.000 3.051 139 V HA 0.763 4.883 4.120 0.000 0.000 0.306 139 V C 0.929 177.087 176.094 0.106 0.000 1.083 139 V CA 0.514 62.874 62.300 0.100 0.000 1.104 139 V CB 1.563 33.457 31.823 0.118 0.000 1.027 139 V HN 0.893 nan 8.190 nan 0.000 0.483 140 K N 0.671 121.152 120.400 0.134 0.000 2.529 140 K HA 0.244 4.564 4.320 0.000 0.000 0.215 140 K C -0.392 176.349 176.600 0.236 0.000 1.286 140 K CA 0.444 56.837 56.287 0.176 0.000 0.997 140 K CB 0.758 33.323 32.500 0.108 0.000 1.063 140 K HN 1.071 nan 8.250 nan 0.000 0.590 141 D N -0.607 119.850 120.400 0.095 0.000 2.527 141 D HA 0.117 4.757 4.640 0.000 0.000 0.233 141 D C 0.633 176.606 176.300 -0.545 0.000 1.063 141 D CA -0.768 53.114 54.000 -0.196 0.000 0.880 141 D CB 1.757 42.468 40.800 -0.149 0.000 1.457 141 D HN -0.129 nan 8.370 nan 0.000 0.475 142 E N 0.648 120.076 120.200 -1.288 0.000 2.085 142 E HA -0.317 4.033 4.350 0.000 0.000 0.194 142 E C 1.466 177.754 176.600 -0.520 0.000 0.994 142 E CA 1.243 56.843 56.400 -1.333 0.000 0.801 142 E CB 0.145 28.849 29.700 -1.659 0.000 0.743 142 E HN 0.689 nan 8.360 nan 0.000 0.453 143 E N 0.299 120.271 120.200 -0.380 0.000 2.033 143 E HA -0.306 4.044 4.350 0.000 0.000 0.199 143 E C 2.041 178.563 176.600 -0.130 0.000 1.011 143 E CA 1.778 58.055 56.400 -0.205 0.000 0.815 143 E CB -0.106 29.502 29.700 -0.154 0.000 0.755 143 E HN 0.167 nan 8.360 nan 0.000 0.451 144 E N -0.257 119.879 120.200 -0.108 0.000 2.110 144 E HA -0.143 4.207 4.350 0.000 0.000 0.193 144 E C 1.941 178.525 176.600 -0.026 0.000 0.988 144 E CA 1.978 58.351 56.400 -0.046 0.000 0.804 144 E CB -0.295 29.396 29.700 -0.015 0.000 0.745 144 E HN 0.213 nan 8.360 nan 0.000 0.458 145 T N 0.541 115.082 114.554 -0.021 0.000 2.708 145 T HA -0.124 4.227 4.350 0.000 0.000 0.266 145 T C 1.610 176.320 174.700 0.017 0.000 1.037 145 T CA 1.649 63.778 62.100 0.048 0.000 1.146 145 T CB -0.153 68.833 68.868 0.197 0.000 0.865 145 T HN 0.203 nan 8.240 nan 0.000 0.435 146 K N 0.622 121.008 120.400 -0.025 0.000 2.148 146 K HA -0.012 4.308 4.320 0.000 0.000 0.204 146 K C 2.504 179.094 176.600 -0.017 0.000 1.050 146 K CA 0.808 57.083 56.287 -0.020 0.000 0.942 146 K CB -0.104 32.365 32.500 -0.051 0.000 0.724 146 K HN 0.188 nan 8.250 nan 0.000 0.446 147 R N 1.430 121.915 120.500 -0.025 0.000 2.075 147 R HA -0.048 4.292 4.340 0.000 0.000 0.232 147 R C 2.172 178.469 176.300 -0.005 0.000 1.126 147 R CA 0.991 57.083 56.100 -0.014 0.000 0.963 147 R CB -0.158 30.131 30.300 -0.017 0.000 0.858 147 R HN 0.098 nan 8.270 nan 0.000 0.435 148 I N 0.241 120.802 120.570 -0.015 0.000 2.179 148 I HA -0.280 3.890 4.170 0.000 0.000 0.242 148 I C 2.151 178.254 176.117 -0.023 0.000 1.088 148 I CA 1.167 62.446 61.300 -0.035 0.000 1.357 148 I CB -0.154 37.811 38.000 -0.059 0.000 1.051 148 I HN 0.069 nan 8.210 nan 0.000 0.409 149 V N 1.006 120.917 119.914 -0.004 0.000 2.343 149 V HA -0.314 3.806 4.120 0.000 0.000 0.247 149 V C 2.689 178.802 176.094 0.032 0.000 1.051 149 V CA 2.039 64.347 62.300 0.014 0.000 1.036 149 V CB -1.057 30.776 31.823 0.018 0.000 0.654 149 V HN 0.510 nan 8.190 nan 0.000 0.451 150 A N -0.385 122.450 122.820 0.025 0.000 1.933 150 A HA -0.142 4.178 4.320 0.000 0.000 0.218 150 A C 2.222 179.838 177.584 0.054 0.000 1.175 150 A CA 1.719 53.774 52.037 0.030 0.000 0.628 150 A CB -0.506 18.503 19.000 0.015 0.000 0.814 150 A HN 0.507 nan 8.150 nan 0.000 0.444 151 L N -0.839 120.423 121.223 0.066 0.000 2.093 151 L HA -0.151 4.189 4.340 0.000 0.000 0.208 151 L C 2.484 179.481 176.870 0.211 0.000 1.085 151 L CA 1.119 56.029 54.840 0.117 0.000 0.755 151 L CB -0.447 41.680 42.059 0.113 0.000 0.904 151 L HN 0.382 nan 8.230 nan 0.000 0.435 152 I N -0.260 120.424 120.570 0.190 0.000 2.163 152 I HA -0.281 3.889 4.170 0.000 0.000 0.240 152 I C 2.499 178.762 176.117 0.243 0.000 1.081 152 I CA 1.236 62.716 61.300 0.299 0.000 1.353 152 I CB -0.135 37.954 38.000 0.148 0.000 1.054 152 I HN 0.233 nan 8.210 nan 0.000 0.407 153 E N 0.845 121.126 120.200 0.136 0.000 2.171 153 E HA -0.279 4.071 4.350 0.000 0.000 0.197 153 E C 2.209 178.850 176.600 0.068 0.000 0.997 153 E CA 1.274 57.728 56.400 0.090 0.000 0.810 153 E CB 0.013 29.744 29.700 0.053 0.000 0.738 153 E HN 0.411 nan 8.360 nan 0.000 0.467 154 R N -0.532 120.009 120.500 0.069 0.000 2.161 154 R HA -0.028 4.312 4.340 0.000 0.000 0.213 154 R C 0.962 177.250 176.300 -0.020 0.000 1.055 154 R CA 0.424 56.534 56.100 0.017 0.000 0.996 154 R CB -0.199 30.105 30.300 0.007 0.000 0.901 154 R HN 0.091 nan 8.270 nan 0.000 0.456 155 H N 2.917 121.925 119.070 -0.104 0.000 2.690 155 H HA 0.147 4.703 4.556 0.000 0.000 0.314 155 H C -1.619 173.570 175.328 -0.232 0.000 1.069 155 H CA -2.326 53.551 56.048 -0.285 0.000 1.436 155 H CB 1.908 31.225 29.762 -0.741 0.000 1.462 155 H HN 0.026 nan 8.280 nan 0.000 0.511 156 P HA -0.114 nan 4.420 nan 0.000 0.225 156 P C 0.371 177.486 177.300 -0.308 0.000 1.148 156 P CA 1.234 64.156 63.100 -0.298 0.000 0.779 156 P CB 0.479 31.849 31.700 -0.551 0.000 0.780 157 H N -2.024 117.286 119.070 0.400 0.000 2.581 157 H HA 0.287 4.843 4.556 0.000 0.000 0.275 157 H C -0.128 175.482 175.328 0.470 0.000 1.126 157 H CA -0.453 55.776 56.048 0.302 0.000 1.097 157 H CB -0.006 29.900 29.762 0.240 0.000 1.626 157 H HN 0.071 nan 8.280 nan 0.000 0.565 158 F N 1.207 121.294 119.950 0.228 0.000 2.458 158 F HA 0.430 4.957 4.527 0.000 0.000 0.336 158 F C 0.261 176.175 175.800 0.191 0.000 1.114 158 F CA -1.458 56.715 58.000 0.288 0.000 0.987 158 F CB 1.776 40.975 39.000 0.330 0.000 1.130 158 F HN -0.311 nan 8.300 nan 0.000 0.458 159 V N 4.684 124.772 119.914 0.289 0.000 2.638 159 V HA 0.326 4.446 4.120 0.000 0.000 0.306 159 V C -0.770 175.390 176.094 0.109 0.000 1.052 159 V CA -0.847 61.484 62.300 0.052 0.000 0.885 159 V CB 2.471 34.079 31.823 -0.358 0.000 0.999 159 V HN 0.480 nan 8.190 nan 0.000 0.424 160 L N 3.706 124.982 121.223 0.089 0.000 2.358 160 L HA 0.383 4.723 4.340 0.000 0.000 0.274 160 L C 1.261 178.121 176.870 -0.017 0.000 1.136 160 L CA 0.694 55.579 54.840 0.075 0.000 0.970 160 L CB 0.207 42.300 42.059 0.057 0.000 1.314 160 L HN 0.856 nan 8.230 nan 0.000 0.427 161 E N 2.410 122.572 120.200 -0.064 0.000 2.072 161 E HA 0.108 4.458 4.350 0.000 0.000 0.190 161 E C 0.639 177.057 176.600 -0.303 0.000 0.982 161 E CA 0.790 57.119 56.400 -0.119 0.000 0.803 161 E CB 0.291 29.997 29.700 0.011 0.000 0.755 161 E HN 0.753 nan 8.360 nan 0.000 0.453 162 G N -0.054 108.393 108.800 -0.589 0.000 2.788 162 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 162 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 162 G C -1.690 173.174 174.900 -0.060 0.000 1.392 162 G CA -0.475 44.382 45.100 -0.405 0.000 0.810 162 G HN 0.250 nan 8.290 nan 0.000 0.508 163 L N -1.098 120.226 121.223 0.167 0.000 2.592 163 L HA 0.863 5.203 4.340 0.000 0.000 0.258 163 L C -1.461 175.529 176.870 0.199 0.000 0.926 163 L CA -0.930 54.022 54.840 0.186 0.000 0.885 163 L CB 1.826 43.926 42.059 0.069 0.000 1.380 163 L HN 1.222 nan 8.230 nan 0.000 0.415 164 Y N 0.174 120.361 120.300 -0.187 0.000 2.764 164 Y HA 0.920 5.470 4.550 0.000 0.000 0.331 164 Y C -0.940 174.618 175.900 -0.569 0.000 1.280 164 Y CA -0.423 57.368 58.100 -0.515 0.000 1.065 164 Y CB 1.232 39.041 38.460 -1.085 0.000 1.319 164 Y HN 0.839 nan 8.280 nan 0.000 0.453 165 T N -0.669 113.375 114.554 -0.851 0.000 2.778 165 T HA 0.555 4.905 4.350 0.000 0.000 0.293 165 T C -2.383 171.995 174.700 -0.536 0.000 1.144 165 T CA -0.441 61.151 62.100 -0.846 0.000 1.010 165 T CB 1.379 69.561 68.868 -1.144 0.000 1.325 165 T HN 1.031 nan 8.240 nan 0.000 0.515 166 H N -0.165 118.543 119.070 -0.603 0.000 2.894 166 H HA 0.620 5.176 4.556 0.000 0.000 0.367 166 H C -1.586 173.491 175.328 -0.418 0.000 1.144 166 H CA -0.692 55.104 56.048 -0.420 0.000 1.180 166 H CB 0.695 30.375 29.762 -0.136 0.000 1.758 166 H HN 0.399 nan 8.280 nan 0.000 0.541 167 F N 2.454 122.124 119.950 -0.466 0.000 2.385 167 F HA 0.457 4.984 4.527 0.001 0.000 0.336 167 F C 1.282 176.974 175.800 -0.179 0.000 1.100 167 F CA 0.111 57.988 58.000 -0.205 0.000 1.116 167 F CB 1.499 40.524 39.000 0.041 0.000 1.166 167 F HN 0.739 nan 8.300 nan 0.000 0.511 168 A N 0.922 123.909 122.820 0.278 0.000 2.115 168 A HA 0.105 4.425 4.320 0.000 0.000 0.211 168 A C 1.239 178.944 177.584 0.202 0.000 1.169 168 A CA 1.072 53.233 52.037 0.206 0.000 0.787 168 A CB -0.485 18.648 19.000 0.221 0.000 0.858 168 A HN 0.760 nan 8.150 nan 0.000 0.474 169 T N -4.826 109.919 114.554 0.319 0.000 3.460 169 T HA 0.511 4.862 4.350 0.000 0.000 0.304 169 T C 1.003 175.852 174.700 0.249 0.000 0.991 169 T CA 0.586 62.835 62.100 0.248 0.000 0.975 169 T CB 0.181 69.200 68.868 0.252 0.000 1.196 169 T HN 0.389 nan 8.240 nan 0.000 0.490 170 A N 2.321 125.310 122.820 0.282 0.000 2.172 170 A HA 0.028 4.348 4.320 0.000 0.000 0.216 170 A C 1.808 179.380 177.584 -0.019 0.000 1.154 170 A CA 1.203 53.307 52.037 0.111 0.000 0.701 170 A CB -0.408 18.719 19.000 0.212 0.000 0.789 170 A HN 0.713 nan 8.150 nan 0.000 0.465 171 D N -0.433 120.000 120.400 0.054 0.000 2.388 171 D HA 0.086 4.726 4.640 0.000 0.000 0.221 171 D C -0.190 176.119 176.300 0.015 0.000 1.133 171 D CA -0.080 53.937 54.000 0.027 0.000 0.831 171 D CB -0.190 40.658 40.800 0.080 0.000 0.962 171 D HN 0.475 nan 8.370 nan 0.000 0.502 172 E N 0.369 120.579 120.200 0.016 0.000 2.171 172 E HA 0.173 4.524 4.350 0.000 0.000 0.271 172 E C 1.431 178.033 176.600 0.002 0.000 0.916 172 E CA -0.646 55.766 56.400 0.019 0.000 0.774 172 E CB 3.032 32.760 29.700 0.046 0.000 1.128 172 E HN -0.050 nan 8.360 nan 0.000 0.403 173 V N 2.031 121.943 119.914 -0.003 0.000 2.324 173 V HA -0.198 3.922 4.120 0.000 0.000 0.250 173 V C 0.892 176.996 176.094 0.016 0.000 1.060 173 V CA 1.417 63.713 62.300 -0.006 0.000 1.042 173 V CB -0.313 31.506 31.823 -0.007 0.000 0.650 173 V HN 0.730 nan 8.190 nan 0.000 0.450 174 N N 1.725 120.442 118.700 0.028 0.000 2.475 174 N HA 0.001 4.741 4.740 0.000 0.000 0.267 174 N C 0.629 176.181 175.510 0.069 0.000 1.169 174 N CA 0.843 53.919 53.050 0.044 0.000 0.947 174 N CB 1.236 39.750 38.487 0.045 0.000 1.061 174 N HN 0.710 nan 8.380 nan 0.000 0.466 175 T N -0.058 114.539 114.554 0.072 0.000 3.214 175 T HA 0.135 4.485 4.350 0.000 0.000 0.264 175 T C 0.513 175.311 174.700 0.162 0.000 1.012 175 T CA -0.462 61.702 62.100 0.107 0.000 0.901 175 T CB 0.179 69.058 68.868 0.018 0.000 1.070 175 T HN 0.322 nan 8.240 nan 0.000 0.561 176 D N 1.281 121.773 120.400 0.152 0.000 2.087 176 D HA -0.105 4.535 4.640 0.000 0.000 0.192 176 D C 1.373 177.813 176.300 0.235 0.000 0.993 176 D CA 1.331 55.427 54.000 0.159 0.000 0.828 176 D CB -0.360 40.519 40.800 0.132 0.000 0.968 176 D HN 0.470 nan 8.370 nan 0.000 0.448 177 Y N 0.061 120.455 120.300 0.157 0.000 2.200 177 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 177 Y C 2.210 178.279 175.900 0.281 0.000 1.137 177 Y CA 1.008 59.236 58.100 0.213 0.000 1.163 177 Y CB -0.469 38.090 38.460 0.165 0.000 0.988 177 Y HN -0.071 nan 8.280 nan 0.000 0.518 178 F N -0.004 120.053 119.950 0.179 0.000 2.095 178 F HA -0.257 4.270 4.527 0.000 0.000 0.298 178 F C 2.404 178.190 175.800 -0.023 0.000 1.104 178 F CA 2.102 60.116 58.000 0.023 0.000 1.232 178 F CB -0.614 38.322 39.000 -0.106 0.000 0.987 178 F HN -0.091 nan 8.300 nan 0.000 0.475 179 S N -0.648 115.134 115.700 0.136 0.000 2.382 179 S HA -0.234 4.237 4.470 0.000 0.000 0.228 179 S C 1.694 176.307 174.600 0.022 0.000 1.027 179 S CA 1.258 59.481 58.200 0.040 0.000 0.991 179 S CB -0.840 62.400 63.200 0.068 0.000 0.823 179 S HN 0.681 nan 8.310 nan 0.000 0.469 180 Y N 2.354 122.599 120.300 -0.092 0.000 2.163 180 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 180 Y C 2.313 178.118 175.900 -0.158 0.000 1.136 180 Y CA 1.592 59.606 58.100 -0.143 0.000 1.147 180 Y CB -0.682 37.628 38.460 -0.250 0.000 0.987 180 Y HN 0.219 nan 8.280 nan 0.000 0.509 181 Q N -1.120 118.397 119.800 -0.472 0.000 2.061 181 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 181 Q C 2.139 178.024 176.000 -0.190 0.000 0.984 181 Q CA 2.101 57.648 55.803 -0.427 0.000 0.846 181 Q CB -0.679 28.002 28.738 -0.096 0.000 0.902 181 Q HN 0.680 nan 8.270 nan 0.000 0.421 182 Y N 1.428 121.626 120.300 -0.169 0.000 2.128 182 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 182 Y C 2.387 178.282 175.900 -0.009 0.000 1.154 182 Y CA 2.003 60.099 58.100 -0.007 0.000 1.149 182 Y CB -0.335 38.029 38.460 -0.159 0.000 0.976 182 Y HN 0.003 nan 8.280 nan 0.000 0.505 183 T N 0.229 114.796 114.554 0.021 0.000 2.867 183 T HA -0.166 4.184 4.350 0.000 0.000 0.268 183 T C 1.820 176.412 174.700 -0.181 0.000 1.057 183 T CA 1.418 63.484 62.100 -0.057 0.000 1.136 183 T CB -0.251 68.605 68.868 -0.021 0.000 0.874 183 T HN 0.129 nan 8.240 nan 0.000 0.466 184 R N 0.928 121.236 120.500 -0.319 0.000 2.075 184 R HA 0.012 4.353 4.340 0.000 0.000 0.232 184 R C 1.913 178.077 176.300 -0.226 0.000 1.126 184 R CA 1.193 57.087 56.100 -0.342 0.000 0.963 184 R CB -1.245 28.692 30.300 -0.605 0.000 0.858 184 R HN 0.349 nan 8.270 nan 0.000 0.435 185 F N 0.751 120.462 119.950 -0.400 0.000 2.095 185 F HA -0.112 4.415 4.527 0.000 0.000 0.298 185 F C 1.752 177.300 175.800 -0.421 0.000 1.104 185 F CA 1.438 59.182 58.000 -0.426 0.000 1.232 185 F CB -0.642 38.102 39.000 -0.427 0.000 0.987 185 F HN 0.043 nan 8.300 nan 0.000 0.475 186 L N -0.696 120.282 121.223 -0.409 0.000 2.042 186 L HA -0.295 4.045 4.340 0.000 0.000 0.210 186 L C 2.791 179.446 176.870 -0.358 0.000 1.076 186 L CA 1.924 56.517 54.840 -0.411 0.000 0.749 186 L CB -0.999 40.914 42.059 -0.242 0.000 0.893 186 L HN 0.320 nan 8.230 nan 0.000 0.432 187 H N -0.029 118.801 119.070 -0.400 0.000 2.333 187 H HA -0.127 4.429 4.556 0.000 0.000 0.302 187 H C 2.318 177.193 175.328 -0.755 0.000 1.075 187 H CA 1.533 57.329 56.048 -0.419 0.000 1.348 187 H CB 0.161 29.739 29.762 -0.306 0.000 1.393 187 H HN 0.274 nan 8.280 nan 0.000 0.509 188 M N 0.425 119.387 119.600 -1.064 0.000 2.229 188 M HA -0.135 4.345 4.480 0.000 0.000 0.264 188 M C 2.578 178.236 176.300 -1.071 0.000 1.063 188 M CA 0.912 55.209 55.300 -1.672 0.000 1.114 188 M CB -0.058 31.902 32.600 -1.067 0.000 1.387 188 M HN 0.244 nan 8.290 nan 0.000 0.420 189 L N -0.038 120.720 121.223 -0.774 0.000 2.127 189 L HA -0.209 4.131 4.340 0.000 0.000 0.211 189 L C 2.336 178.960 176.870 -0.411 0.000 1.089 189 L CA 0.896 55.380 54.840 -0.593 0.000 0.757 189 L CB -0.635 40.992 42.059 -0.721 0.000 0.899 189 L HN 0.287 nan 8.230 nan 0.000 0.434 190 E N -0.665 119.255 120.200 -0.467 0.000 2.333 190 E HA -0.205 4.146 4.350 0.000 0.000 0.198 190 E C 1.858 178.413 176.600 -0.075 0.000 1.007 190 E CA 0.799 57.041 56.400 -0.263 0.000 0.845 190 E CB -0.116 29.429 29.700 -0.260 0.000 0.766 190 E HN 0.559 nan 8.360 nan 0.000 0.507 191 W N 0.626 121.802 121.300 -0.205 0.000 2.519 191 W HA 0.084 4.744 4.660 0.000 0.000 0.266 191 W C 0.767 177.221 176.519 -0.109 0.000 1.253 191 W CA -0.122 57.132 57.345 -0.153 0.000 1.274 191 W CB -0.705 28.663 29.460 -0.154 0.000 1.114 191 W HN -0.050 nan 8.180 nan 0.000 0.596 192 L N 3.315 124.584 121.223 0.077 0.000 2.416 192 L HA 0.032 4.372 4.340 0.000 0.000 0.272 192 L C -0.242 176.636 176.870 0.014 0.000 1.161 192 L CA -1.201 53.656 54.840 0.028 0.000 0.845 192 L CB 0.459 42.502 42.059 -0.026 0.000 1.119 192 L HN -0.296 nan 8.230 nan 0.000 0.464 193 P HA -0.065 nan 4.420 nan 0.000 0.217 193 P C 0.262 177.563 177.300 0.003 0.000 1.151 193 P CA 0.681 63.788 63.100 0.011 0.000 0.828 193 P CB 0.337 32.044 31.700 0.012 0.000 0.788 194 S N -0.844 114.856 115.700 0.000 0.000 2.541 194 S HA 0.420 4.891 4.470 0.000 0.000 0.280 194 S C -0.460 174.134 174.600 -0.010 0.000 1.112 194 S CA -1.014 57.185 58.200 -0.002 0.000 0.925 194 S CB 2.338 65.542 63.200 0.007 0.000 1.067 194 S HN -0.026 nan 8.310 nan 0.000 0.479 195 R N 2.444 122.937 120.500 -0.012 0.000 2.347 195 R HA 0.396 4.736 4.340 0.000 0.000 0.304 195 R C -2.446 173.854 176.300 0.000 0.000 1.072 195 R CA -1.265 54.824 56.100 -0.019 0.000 0.980 195 R CB -0.080 30.212 30.300 -0.013 0.000 0.986 195 R HN 0.496 nan 8.270 nan 0.000 0.448 196 P HA 0.123 nan 4.420 nan 0.000 0.272 196 P C -2.086 175.231 177.300 0.028 0.000 1.230 196 P CA -1.270 61.832 63.100 0.004 0.000 0.788 196 P CB 0.421 32.113 31.700 -0.013 0.000 0.949 197 P HA -0.087 nan 4.420 nan 0.000 0.219 197 P C -0.064 177.287 177.300 0.086 0.000 1.146 197 P CA 1.463 64.597 63.100 0.057 0.000 0.808 197 P CB 0.279 32.007 31.700 0.047 0.000 0.779 198 L N -0.147 121.120 121.223 0.074 0.000 2.343 198 L HA 0.388 4.728 4.340 0.000 0.000 0.278 198 L C -0.569 176.452 176.870 0.253 0.000 0.996 198 L CA -0.867 54.063 54.840 0.150 0.000 0.831 198 L CB 2.626 44.757 42.059 0.118 0.000 1.232 198 L HN -0.378 nan 8.230 nan 0.000 0.413 199 V N 2.783 122.873 119.914 0.293 0.000 2.444 199 V HA 0.502 4.622 4.120 0.000 0.000 0.294 199 V C -0.709 175.635 176.094 0.417 0.000 1.022 199 V CA -0.564 61.885 62.300 0.250 0.000 0.850 199 V CB 1.481 33.321 31.823 0.029 0.000 0.992 199 V HN 0.897 nan 8.190 nan 0.000 0.426 200 H N 1.463 120.662 119.070 0.215 0.000 2.980 200 H HA 0.719 5.276 4.556 0.000 0.000 0.367 200 H C 0.269 175.692 175.328 0.158 0.000 1.206 200 H CA -0.376 55.826 56.048 0.257 0.000 1.126 200 H CB 1.735 31.612 29.762 0.192 0.000 1.838 200 H HN 0.603 nan 8.280 nan 0.000 0.552 201 C N -0.337 119.134 119.300 0.285 0.000 4.263 201 C HA 0.762 5.222 4.460 0.000 0.000 0.563 201 C C 1.014 176.172 174.990 0.279 0.000 1.346 201 C CA 0.261 59.279 59.018 0.000 0.000 2.528 201 C CB -0.411 27.284 27.740 -0.076 0.000 3.692 201 C HN 1.017 nan 8.230 nan 0.000 0.515 202 A N 3.646 126.801 122.820 0.558 0.000 2.401 202 A HA 0.585 4.905 4.320 0.000 0.000 0.259 202 A C 0.363 178.242 177.584 0.492 0.000 1.103 202 A CA 0.298 52.709 52.037 0.624 0.000 0.789 202 A CB 0.199 19.524 19.000 0.542 0.000 1.035 202 A HN 0.826 nan 8.150 nan 0.000 0.491 203 N N 1.458 120.462 118.700 0.506 0.000 2.752 203 N HA 0.270 5.010 4.740 0.000 0.000 0.316 203 N C 0.936 176.686 175.510 0.401 0.000 1.343 203 N CA -0.011 53.305 53.050 0.444 0.000 0.875 203 N CB -0.427 38.340 38.487 0.467 0.000 1.120 203 N HN 0.286 nan 8.380 nan 0.000 0.562 204 S N -0.449 115.459 115.700 0.347 0.000 2.353 204 S HA -0.098 4.372 4.470 0.000 0.000 0.222 204 S C 1.928 176.667 174.600 0.231 0.000 1.035 204 S CA 1.637 60.030 58.200 0.322 0.000 1.025 204 S CB -0.940 62.307 63.200 0.079 0.000 0.902 204 S HN 0.719 nan 8.310 nan 0.000 0.440 205 A N 1.490 124.408 122.820 0.164 0.000 1.883 205 A HA 0.035 4.356 4.320 0.000 0.000 0.217 205 A C 2.345 179.920 177.584 -0.014 0.000 1.186 205 A CA 1.903 53.968 52.037 0.047 0.000 0.624 205 A CB -1.138 17.890 19.000 0.046 0.000 0.822 205 A HN 0.538 nan 8.150 nan 0.000 0.444 206 A N -0.923 121.972 122.820 0.123 0.000 1.969 206 A HA -0.006 4.314 4.320 0.000 0.000 0.218 206 A C 2.428 180.116 177.584 0.174 0.000 1.169 206 A CA 1.936 54.074 52.037 0.168 0.000 0.635 206 A CB -0.696 18.584 19.000 0.467 0.000 0.810 206 A HN 0.445 nan 8.150 nan 0.000 0.445 207 S N -0.109 115.709 115.700 0.196 0.000 2.345 207 S HA -0.055 4.415 4.470 0.000 0.000 0.220 207 S C 1.790 176.408 174.600 0.029 0.000 1.031 207 S CA 1.470 59.761 58.200 0.152 0.000 0.996 207 S CB -0.412 62.900 63.200 0.187 0.000 0.882 207 S HN 0.520 nan 8.310 nan 0.000 0.445 208 L N 0.664 121.880 121.223 -0.011 0.000 2.217 208 L HA 0.009 4.349 4.340 0.000 0.000 0.211 208 L C 2.556 179.281 176.870 -0.241 0.000 1.107 208 L CA 0.994 55.771 54.840 -0.106 0.000 0.783 208 L CB -0.321 41.664 42.059 -0.123 0.000 0.919 208 L HN 0.181 nan 8.230 nan 0.000 0.442 209 R N -0.620 119.630 120.500 -0.417 0.000 2.090 209 R HA 0.080 4.420 4.340 0.000 0.000 0.219 209 R C -0.041 175.641 176.300 -1.030 0.000 1.100 209 R CA 0.698 56.285 56.100 -0.856 0.000 0.991 209 R CB 0.208 29.727 30.300 -1.303 0.000 0.893 209 R HN 0.128 nan 8.270 nan 0.000 0.443 210 F N 1.054 120.948 119.950 -0.093 0.000 2.584 210 F HA 0.340 4.867 4.527 0.000 0.000 0.328 210 F C -1.858 173.936 175.800 -0.009 0.000 1.407 210 F CA -2.725 55.233 58.000 -0.070 0.000 1.145 210 F CB 1.333 40.269 39.000 -0.106 0.000 1.440 210 F HN -0.159 nan 8.300 nan 0.000 0.580 211 P HA -0.174 nan 4.420 nan 0.000 0.223 211 P C 0.820 178.165 177.300 0.076 0.000 1.144 211 P CA 1.437 64.578 63.100 0.069 0.000 0.783 211 P CB 0.204 31.917 31.700 0.023 0.000 0.771 212 D N -0.935 119.512 120.400 0.079 0.000 2.340 212 D HA -0.045 4.595 4.640 0.000 0.000 0.220 212 D C 0.672 176.983 176.300 0.019 0.000 1.039 212 D CA 0.162 54.187 54.000 0.041 0.000 0.866 212 D CB -0.015 40.804 40.800 0.031 0.000 0.913 212 D HN 0.112 nan 8.370 nan 0.000 0.523 213 R N 0.898 121.439 120.500 0.068 0.000 2.795 213 R HA 0.167 4.508 4.340 0.000 0.000 0.320 213 R C 0.401 176.830 176.300 0.215 0.000 1.223 213 R CA 0.058 56.186 56.100 0.046 0.000 1.305 213 R CB 0.334 30.574 30.300 -0.100 0.000 1.318 213 R HN 0.193 nan 8.270 nan 0.000 0.636 214 T N -3.527 111.121 114.554 0.156 0.000 3.040 214 T HA 0.250 4.601 4.350 0.000 0.000 0.266 214 T C 0.689 175.651 174.700 0.437 0.000 1.005 214 T CA -0.208 62.091 62.100 0.332 0.000 0.906 214 T CB -0.036 68.987 68.868 0.258 0.000 1.082 214 T HN 0.133 nan 8.240 nan 0.000 0.531 215 F N 2.685 122.796 119.950 0.268 0.000 2.183 215 F HA -0.284 4.244 4.527 0.001 0.000 0.318 215 F C 0.996 176.910 175.800 0.190 0.000 0.140 215 F CA 1.465 59.600 58.000 0.225 0.000 0.912 215 F CB -1.228 37.937 39.000 0.276 0.000 4.135 215 F HN 0.454 nan 8.300 nan 0.000 0.137 216 N N 1.195 120.153 118.700 0.430 0.000 2.275 216 N HA 0.375 5.115 4.740 0.000 0.000 0.236 216 N C -0.511 175.198 175.510 0.332 0.000 1.154 216 N CA 0.467 53.695 53.050 0.297 0.000 0.866 216 N CB 1.140 39.784 38.487 0.262 0.000 1.093 216 N HN 0.714 nan 8.380 nan 0.000 0.515 217 M N 0.476 120.270 119.600 0.323 0.000 2.333 217 M HA 0.320 4.800 4.480 0.000 0.000 0.286 217 M C -2.019 174.428 176.300 0.244 0.000 1.113 217 M CA -0.782 54.657 55.300 0.232 0.000 0.959 217 M CB 2.060 34.705 32.600 0.075 0.000 1.776 217 M HN -0.061 nan 8.290 nan 0.000 0.492 218 V N 1.774 121.796 119.914 0.181 0.000 2.769 218 V HA 0.743 4.863 4.120 0.000 0.000 0.312 218 V C -0.830 175.371 176.094 0.178 0.000 1.058 218 V CA -0.736 61.697 62.300 0.221 0.000 0.952 218 V CB 2.010 33.944 31.823 0.185 0.000 1.019 218 V HN 0.972 nan 8.190 nan 0.000 0.445 219 R N 2.988 123.635 120.500 0.244 0.000 2.332 219 R HA 0.437 4.777 4.340 0.000 0.000 0.306 219 R C -1.407 175.073 176.300 0.300 0.000 1.117 219 R CA -0.329 55.896 56.100 0.207 0.000 1.108 219 R CB 1.148 31.559 30.300 0.186 0.000 1.126 219 R HN 0.728 nan 8.270 nan 0.000 0.548 220 F N 2.234 122.219 119.950 0.059 0.000 2.413 220 F HA 0.367 4.894 4.527 0.000 0.000 0.359 220 F C 0.732 176.519 175.800 -0.022 0.000 1.122 220 F CA -0.116 57.901 58.000 0.029 0.000 1.160 220 F CB 0.906 39.894 39.000 -0.020 0.000 1.146 220 F HN 0.540 nan 8.300 nan 0.000 0.514 221 G N 4.874 113.530 108.800 -0.239 0.000 2.560 221 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 221 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 221 G C 1.083 175.723 174.900 -0.433 0.000 2.038 221 G CA 0.183 45.120 45.100 -0.272 0.000 0.728 221 G HN 0.533 nan 8.290 nan 0.000 0.784 222 I N 2.130 122.662 120.570 -0.064 0.000 2.143 222 I HA -0.253 3.917 4.170 0.000 0.000 0.245 222 I C 2.899 178.853 176.117 -0.271 0.000 1.068 222 I CA 2.097 63.346 61.300 -0.084 0.000 1.326 222 I CB -0.311 37.501 38.000 -0.314 0.000 1.028 222 I HN 0.263 nan 8.210 nan 0.000 0.412 223 A N -0.457 122.062 122.820 -0.501 0.000 2.015 223 A HA -0.228 4.092 4.320 0.000 0.000 0.219 223 A C 2.426 179.677 177.584 -0.555 0.000 1.163 223 A CA 1.684 53.440 52.037 -0.468 0.000 0.646 223 A CB -0.811 17.992 19.000 -0.328 0.000 0.806 223 A HN 0.630 nan 8.150 nan 0.000 0.448 224 M N -1.434 117.541 119.600 -1.042 0.000 2.279 224 M HA -0.149 4.331 4.480 0.000 0.000 0.264 224 M C 0.902 176.801 176.300 -0.669 0.000 1.062 224 M CA 1.632 56.481 55.300 -0.751 0.000 1.099 224 M CB -0.169 31.863 32.600 -0.945 0.000 1.394 224 M HN 0.472 nan 8.290 nan 0.000 0.426 225 Y N 0.009 120.089 120.300 -0.367 0.000 2.471 225 Y HA 0.361 4.911 4.550 0.000 0.000 0.286 225 Y C 1.544 177.373 175.900 -0.118 0.000 1.188 225 Y CA 0.341 58.244 58.100 -0.328 0.000 1.286 225 Y CB -0.376 37.742 38.460 -0.570 0.000 1.072 225 Y HN 0.480 nan 8.280 nan 0.000 0.517 226 G N 0.613 109.396 108.800 -0.027 0.000 2.143 226 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 226 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 226 G C -0.256 174.652 174.900 0.014 0.000 0.991 226 G CA -0.028 45.088 45.100 0.027 0.000 0.689 226 G HN 0.293 nan 8.290 nan 0.000 0.522 227 L N 0.395 121.600 121.223 -0.030 0.000 2.307 227 L HA 0.754 5.094 4.340 0.000 0.000 0.284 227 L C 0.921 177.726 176.870 -0.108 0.000 1.023 227 L CA -0.686 54.117 54.840 -0.061 0.000 0.810 227 L CB 1.862 43.867 42.059 -0.090 0.000 1.231 227 L HN 0.268 nan 8.230 nan 0.000 0.423 228 A N 4.311 127.082 122.820 -0.081 0.000 2.450 228 A HA 0.341 4.662 4.320 0.000 0.000 0.255 228 A C -1.638 175.900 177.584 -0.076 0.000 1.096 228 A CA -1.050 50.943 52.037 -0.074 0.000 0.778 228 A CB 0.066 19.038 19.000 -0.047 0.000 1.031 228 A HN 0.618 nan 8.150 nan 0.000 0.494 229 P HA -0.104 nan 4.420 nan 0.000 0.217 229 P C 0.254 177.622 177.300 0.112 0.000 1.148 229 P CA 2.044 65.179 63.100 0.058 0.000 0.828 229 P CB 0.095 31.848 31.700 0.088 0.000 0.783 230 S N -5.389 110.338 115.700 0.045 0.000 2.548 230 S HA 0.398 4.869 4.470 0.000 0.000 0.278 230 S C -2.763 171.842 174.600 0.008 0.000 1.150 230 S CA -1.310 56.917 58.200 0.045 0.000 0.907 230 S CB 1.584 64.813 63.200 0.047 0.000 1.108 230 S HN -0.265 nan 8.310 nan 0.000 0.459 231 P HA 0.084 nan 4.420 nan 0.000 0.222 231 P C 1.633 178.928 177.300 -0.008 0.000 1.147 231 P CA 1.449 64.547 63.100 -0.003 0.000 0.790 231 P CB -0.261 31.442 31.700 0.004 0.000 0.780 232 G N 0.645 109.442 108.800 -0.005 0.000 2.443 232 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 232 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 232 G C 1.231 176.116 174.900 -0.024 0.000 1.131 232 G CA 0.478 45.571 45.100 -0.010 0.000 0.775 232 G HN 0.458 nan 8.290 nan 0.000 0.547 233 I N -2.876 117.674 120.570 -0.033 0.000 3.904 233 I HA 0.449 4.619 4.170 0.000 0.000 0.333 233 I C 1.834 177.909 176.117 -0.070 0.000 1.361 233 I CA -0.208 61.056 61.300 -0.060 0.000 1.116 233 I CB 0.341 38.294 38.000 -0.077 0.000 1.028 233 I HN -0.118 nan 8.210 nan 0.000 0.398 234 K N 2.413 122.782 120.400 -0.051 0.000 2.020 234 K HA -0.071 4.249 4.320 0.000 0.000 0.212 234 K C -0.433 176.131 176.600 -0.060 0.000 1.050 234 K CA 2.269 58.524 56.287 -0.053 0.000 0.929 234 K CB -1.125 31.356 32.500 -0.032 0.000 0.714 234 K HN 0.394 nan 8.250 nan 0.000 0.443 235 P HA -0.139 nan 4.420 nan 0.000 0.225 235 P C 0.643 177.904 177.300 -0.065 0.000 1.148 235 P CA 1.241 64.313 63.100 -0.047 0.000 0.779 235 P CB 0.019 31.699 31.700 -0.034 0.000 0.780 236 L N -1.538 119.633 121.223 -0.088 0.000 2.592 236 L HA 0.145 4.485 4.340 0.000 0.000 0.227 236 L C 1.116 177.894 176.870 -0.155 0.000 1.127 236 L CA -0.229 54.539 54.840 -0.120 0.000 0.884 236 L CB -0.506 41.467 42.059 -0.143 0.000 1.065 236 L HN -0.138 nan 8.230 nan 0.000 0.457 237 L N 2.044 123.179 121.223 -0.147 0.000 2.410 237 L HA 0.119 4.459 4.340 0.000 0.000 0.273 237 L C -0.618 176.146 176.870 -0.177 0.000 1.152 237 L CA -1.232 53.490 54.840 -0.196 0.000 0.855 237 L CB 0.285 42.221 42.059 -0.204 0.000 1.129 237 L HN -0.066 nan 8.230 nan 0.000 0.463 238 P HA -0.136 nan 4.420 nan 0.000 0.217 238 P C -0.559 176.761 177.300 0.033 0.000 1.150 238 P CA 1.432 64.487 63.100 -0.076 0.000 0.832 238 P CB 0.038 31.724 31.700 -0.024 0.000 0.787 239 Y N -2.763 117.525 120.300 -0.021 0.000 2.581 239 Y HA 0.785 5.335 4.550 0.000 0.000 0.345 239 Y C -3.038 172.863 175.900 0.002 0.000 1.036 239 Y CA -3.880 54.214 58.100 -0.009 0.000 1.042 239 Y CB -0.636 37.818 38.460 -0.009 0.000 1.289 239 Y HN -0.339 nan 8.280 nan 0.000 0.471 240 P HA 0.252 nan 4.420 nan 0.000 0.271 240 P C -0.789 176.617 177.300 0.177 0.000 1.220 240 P CA -0.030 63.139 63.100 0.117 0.000 0.768 240 P CB 0.786 32.546 31.700 0.099 0.000 0.848 241 L N 3.297 124.568 121.223 0.080 0.000 2.375 241 L HA 0.343 4.684 4.340 0.000 0.000 0.271 241 L C 0.820 177.746 176.870 0.094 0.000 1.107 241 L CA -0.414 54.484 54.840 0.097 0.000 0.806 241 L CB 0.683 42.753 42.059 0.019 0.000 1.146 241 L HN 0.252 nan 8.230 nan 0.000 0.447 242 K N 2.504 122.968 120.400 0.107 0.000 2.367 242 K HA 0.256 4.576 4.320 0.000 0.000 0.263 242 K C -0.707 175.949 176.600 0.094 0.000 1.000 242 K CA -0.509 55.833 56.287 0.092 0.000 0.891 242 K CB 1.575 34.133 32.500 0.097 0.000 1.117 242 K HN 0.438 nan 8.250 nan 0.000 0.443 243 E N 1.533 121.789 120.200 0.093 0.000 2.417 243 E HA -0.014 4.336 4.350 0.000 0.000 0.261 243 E C 0.254 176.950 176.600 0.160 0.000 1.000 243 E CA -0.045 56.430 56.400 0.125 0.000 0.919 243 E CB 0.730 30.497 29.700 0.111 0.000 0.955 243 E HN 0.733 nan 8.360 nan 0.000 0.455 244 A N 5.091 128.059 122.820 0.248 0.000 2.348 244 A HA 0.127 4.447 4.320 0.000 0.000 0.224 244 A C -0.233 177.570 177.584 0.364 0.000 1.227 244 A CA -0.169 52.044 52.037 0.294 0.000 0.885 244 A CB 0.270 19.468 19.000 0.330 0.000 0.933 244 A HN 0.527 nan 8.150 nan 0.000 0.506 245 F N 1.045 121.093 119.950 0.164 0.000 2.507 245 F HA 0.585 5.112 4.527 0.000 0.000 0.325 245 F C 0.012 175.781 175.800 -0.051 0.000 1.116 245 F CA -0.482 57.526 58.000 0.012 0.000 0.930 245 F CB 1.918 40.849 39.000 -0.114 0.000 1.146 245 F HN 0.044 nan 8.300 nan 0.000 0.447 246 S N 5.763 121.225 115.700 -0.398 0.000 2.588 246 S HA 0.830 5.301 4.470 0.000 0.000 0.275 246 S C -1.975 172.155 174.600 -0.783 0.000 1.130 246 S CA -0.835 57.143 58.200 -0.369 0.000 0.855 246 S CB 2.045 65.118 63.200 -0.212 0.000 1.116 246 S HN 0.836 nan 8.310 nan 0.000 0.472 247 L N 2.173 122.880 121.223 -0.860 0.000 2.410 247 L HA 0.687 5.027 4.340 0.000 0.000 0.270 247 L C -1.129 175.005 176.870 -1.226 0.000 0.983 247 L CA -0.062 54.255 54.840 -0.873 0.000 0.822 247 L CB 1.611 43.449 42.059 -0.368 0.000 1.285 247 L HN 0.996 nan 8.230 nan 0.000 0.409 248 H N 2.232 120.766 119.070 -0.893 0.000 2.949 248 H HA 0.803 5.359 4.556 0.000 0.000 0.356 248 H C -1.093 173.571 175.328 -1.107 0.000 1.212 248 H CA -0.885 54.519 56.048 -1.074 0.000 1.136 248 H CB 2.156 31.065 29.762 -1.422 0.000 1.869 248 H HN 0.606 nan 8.280 nan 0.000 0.556 249 S N -0.476 114.840 115.700 -0.639 0.000 2.757 249 S HA 0.604 5.074 4.470 0.000 0.000 0.285 249 S C -1.448 173.127 174.600 -0.042 0.000 1.196 249 S CA -0.775 57.256 58.200 -0.281 0.000 0.856 249 S CB 1.964 65.022 63.200 -0.237 0.000 1.212 249 S HN 0.654 nan 8.310 nan 0.000 0.516 250 R N 0.388 120.927 120.500 0.065 0.000 2.739 250 R HA 0.503 4.843 4.340 0.000 0.000 0.271 250 R C -1.289 175.039 176.300 0.048 0.000 1.010 250 R CA -0.837 55.316 56.100 0.090 0.000 0.897 250 R CB 1.179 31.582 30.300 0.172 0.000 1.236 250 R HN 0.524 nan 8.270 nan 0.000 0.466 251 L N 2.357 123.603 121.223 0.037 0.000 2.410 251 L HA 0.091 4.431 4.340 0.000 0.000 0.273 251 L C 1.392 178.300 176.870 0.062 0.000 1.144 251 L CA -0.140 54.721 54.840 0.036 0.000 0.863 251 L CB 0.916 42.990 42.059 0.026 0.000 1.140 251 L HN 0.617 nan 8.230 nan 0.000 0.463 252 V N -0.847 119.114 119.914 0.078 0.000 3.661 252 V HA 0.259 4.379 4.120 0.000 0.000 0.271 252 V C 0.439 176.632 176.094 0.166 0.000 1.315 252 V CA 0.021 62.378 62.300 0.096 0.000 1.072 252 V CB -0.432 31.435 31.823 0.074 0.000 0.830 252 V HN 0.861 nan 8.190 nan 0.000 0.443 253 H N -0.863 118.225 119.070 0.029 0.000 3.085 253 H HA 0.707 5.263 4.556 0.000 0.000 0.356 253 H C -2.260 173.102 175.328 0.057 0.000 1.178 253 H CA -0.444 55.627 56.048 0.038 0.000 1.214 253 H CB 2.818 32.596 29.762 0.027 0.000 1.881 253 H HN 0.071 nan 8.280 nan 0.000 0.538 254 V N 4.673 124.424 119.914 -0.271 0.000 2.686 254 V HA 0.355 4.476 4.120 0.000 0.000 0.306 254 V C -0.982 174.962 176.094 -0.250 0.000 1.065 254 V CA -0.717 61.493 62.300 -0.151 0.000 0.894 254 V CB 1.967 33.825 31.823 0.058 0.000 1.004 254 V HN 0.763 nan 8.190 nan 0.000 0.424 255 K N 2.567 122.880 120.400 -0.145 0.000 2.551 255 K HA 0.686 5.007 4.320 0.000 0.000 0.269 255 K C -1.387 175.024 176.600 -0.313 0.000 0.949 255 K CA -1.135 55.033 56.287 -0.198 0.000 0.849 255 K CB 2.808 35.142 32.500 -0.277 0.000 1.411 255 K HN 0.434 nan 8.250 nan 0.000 0.432 256 K N 3.332 123.336 120.400 -0.659 0.000 2.293 256 K HA 0.324 4.644 4.320 0.000 0.000 0.267 256 K C -0.813 175.499 176.600 -0.479 0.000 1.010 256 K CA -0.678 55.029 56.287 -0.967 0.000 0.875 256 K CB 0.751 32.261 32.500 -1.651 0.000 1.106 256 K HN 0.597 nan 8.250 nan 0.000 0.450 257 L N 3.110 124.141 121.223 -0.319 0.000 2.421 257 L HA 0.265 4.605 4.340 0.000 0.000 0.263 257 L C 0.503 177.275 176.870 -0.163 0.000 1.122 257 L CA -0.784 53.952 54.840 -0.173 0.000 0.804 257 L CB 1.286 43.300 42.059 -0.075 0.000 1.150 257 L HN 0.617 nan 8.230 nan 0.000 0.457 258 Q N 1.139 120.873 119.800 -0.111 0.000 2.215 258 Q HA 0.397 4.737 4.340 0.000 0.000 0.256 258 Q C -2.289 173.671 176.000 -0.065 0.000 0.972 258 Q CA -2.103 53.647 55.803 -0.089 0.000 0.889 258 Q CB 1.395 30.089 28.738 -0.073 0.000 1.281 258 Q HN 0.244 nan 8.270 nan 0.000 0.456 259 P HA 0.068 nan 4.420 nan 0.000 0.263 259 P C 0.427 177.697 177.300 -0.050 0.000 1.195 259 P CA 1.036 64.105 63.100 -0.052 0.000 0.762 259 P CB 0.324 31.998 31.700 -0.042 0.000 0.799 260 G N 2.112 110.876 108.800 -0.059 0.000 2.259 260 G HA2 -0.181 3.780 3.960 0.000 0.000 0.217 260 G HA3 -0.181 3.780 3.960 0.000 0.000 0.217 260 G C -0.000 174.873 174.900 -0.044 0.000 1.001 260 G CA -0.473 44.596 45.100 -0.052 0.000 0.627 260 G HN 0.536 nan 8.290 nan 0.000 0.501 261 E N 1.729 121.906 120.200 -0.038 0.000 2.392 261 E HA 0.358 4.708 4.350 0.000 0.000 0.264 261 E C 0.035 176.634 176.600 -0.003 0.000 1.024 261 E CA 0.191 56.580 56.400 -0.018 0.000 0.903 261 E CB 0.670 30.359 29.700 -0.018 0.000 0.963 261 E HN 0.235 nan 8.360 nan 0.000 0.432 262 K N 1.373 121.784 120.400 0.017 0.000 2.123 262 K HA 0.528 4.848 4.320 0.000 0.000 0.248 262 K C -0.482 176.174 176.600 0.093 0.000 0.969 262 K CA -0.846 55.472 56.287 0.050 0.000 0.882 262 K CB 1.819 34.340 32.500 0.035 0.000 1.080 262 K HN 0.193 nan 8.250 nan 0.000 0.441 263 V N 0.605 120.617 119.914 0.162 0.000 2.656 263 V HA 0.321 4.441 4.120 0.000 0.000 0.307 263 V C 0.301 176.432 176.094 0.060 0.000 1.051 263 V CA -0.558 61.812 62.300 0.116 0.000 0.893 263 V CB 1.482 33.394 31.823 0.148 0.000 0.999 263 V HN 1.042 nan 8.190 nan 0.000 0.426 264 S N 2.487 118.164 115.700 -0.038 0.000 3.585 264 S HA -0.193 4.278 4.470 0.000 0.000 0.638 264 S C -0.543 174.003 174.600 -0.091 0.000 2.340 264 S CA 0.028 58.147 58.200 -0.135 0.000 2.517 264 S CB -0.582 62.580 63.200 -0.063 0.000 0.329 264 S HN 0.712 nan 8.310 nan 0.000 1.795 265 Y N 1.508 121.846 120.300 0.064 0.000 2.712 265 Y HA 0.318 4.868 4.550 0.000 0.000 0.333 265 Y C 1.895 177.828 175.900 0.055 0.000 1.225 265 Y CA 1.134 59.269 58.100 0.058 0.000 1.499 265 Y CB -0.294 38.203 38.460 0.062 0.000 1.288 265 Y HN 1.411 nan 8.280 nan 0.000 0.575 266 G N 1.723 110.667 108.800 0.240 0.000 2.189 266 G HA2 -0.134 3.826 3.960 0.000 0.000 0.267 266 G HA3 -0.134 3.826 3.960 0.000 0.000 0.267 266 G C 0.837 175.801 174.900 0.107 0.000 0.975 266 G CA 0.473 45.658 45.100 0.143 0.000 0.644 266 G HN 1.909 nan 8.290 nan 0.000 0.537 267 A N -2.033 120.849 122.820 0.103 0.000 2.799 267 A HA -0.207 4.113 4.320 0.000 0.000 0.287 267 A C 1.785 179.420 177.584 0.085 0.000 1.484 267 A CA 2.344 54.428 52.037 0.078 0.000 0.813 267 A CB -2.385 16.649 19.000 0.056 0.000 1.009 267 A HN 1.552 nan 8.150 nan 0.000 0.545 268 T N -1.879 112.741 114.554 0.111 0.000 2.849 268 T HA -0.011 4.340 4.350 0.000 0.000 0.270 268 T C 0.595 175.388 174.700 0.154 0.000 1.066 268 T CA 2.038 64.209 62.100 0.119 0.000 1.130 268 T CB -0.156 68.787 68.868 0.126 0.000 0.864 268 T HN 0.738 nan 8.240 nan 0.000 0.481 269 Y N 0.851 121.168 120.300 0.029 0.000 2.429 269 Y HA 0.483 5.033 4.550 0.000 0.000 0.342 269 Y C -0.757 175.151 175.900 0.014 0.000 1.004 269 Y CA -0.875 57.239 58.100 0.024 0.000 1.075 269 Y CB 1.742 40.216 38.460 0.023 0.000 1.214 269 Y HN -0.201 nan 8.280 nan 0.000 0.455 270 T N 4.894 119.026 114.554 -0.703 0.000 2.879 270 T HA 0.604 4.954 4.350 0.000 0.000 0.290 270 T C -0.901 173.390 174.700 -0.682 0.000 0.993 270 T CA -0.605 61.213 62.100 -0.470 0.000 0.975 270 T CB 1.172 69.886 68.868 -0.257 0.000 0.981 270 T HN 0.824 nan 8.240 nan 0.000 0.439 271 A N 3.546 126.182 122.820 -0.307 0.000 2.395 271 A HA 0.285 4.606 4.320 0.000 0.000 0.286 271 A C 1.376 178.878 177.584 -0.136 0.000 1.193 271 A CA -0.416 51.534 52.037 -0.145 0.000 0.852 271 A CB 0.089 19.096 19.000 0.011 0.000 1.118 271 A HN 0.870 nan 8.150 nan 0.000 0.524 272 Q N 2.282 122.001 119.800 -0.134 0.000 2.403 272 Q HA 0.053 4.393 4.340 0.000 0.000 0.203 272 Q C 0.188 176.159 176.000 -0.049 0.000 0.932 272 Q CA 0.897 56.647 55.803 -0.088 0.000 0.945 272 Q CB -0.244 28.442 28.738 -0.087 0.000 1.045 272 Q HN 0.740 nan 8.270 nan 0.000 0.511 273 T N -2.937 111.596 114.554 -0.035 0.000 2.868 273 T HA 0.287 4.637 4.350 0.000 0.000 0.306 273 T C -1.052 173.631 174.700 -0.028 0.000 1.224 273 T CA -0.893 61.194 62.100 -0.021 0.000 1.012 273 T CB 2.159 71.026 68.868 -0.002 0.000 1.221 273 T HN 0.195 nan 8.240 nan 0.000 0.499 274 E N 1.499 121.676 120.200 -0.039 0.000 2.694 274 E HA 0.150 4.501 4.350 0.000 0.000 0.250 274 E C -0.001 176.560 176.600 -0.067 0.000 0.963 274 E CA 0.422 56.774 56.400 -0.080 0.000 0.949 274 E CB 0.155 29.814 29.700 -0.069 0.000 0.911 274 E HN 0.684 nan 8.360 nan 0.000 0.500 275 E N 3.416 123.540 120.200 -0.126 0.000 2.390 275 E HA 0.270 4.621 4.350 0.000 0.000 0.277 275 E C -1.418 175.079 176.600 -0.171 0.000 0.939 275 E CA -1.048 55.325 56.400 -0.047 0.000 0.769 275 E CB 0.511 30.247 29.700 0.059 0.000 1.251 275 E HN 0.284 nan 8.360 nan 0.000 0.450 276 W N 2.068 123.368 121.300 0.000 0.000 2.338 276 W HA 0.395 5.055 4.660 0.000 0.000 0.307 276 W C -0.397 176.105 176.519 -0.028 0.000 1.167 276 W CA -0.533 56.799 57.345 -0.022 0.000 1.208 276 W CB 0.803 30.245 29.460 -0.029 0.000 1.228 276 W HN 0.331 nan 8.180 nan 0.000 0.499 277 I N 3.487 124.118 120.570 0.101 0.000 2.404 277 I HA 0.503 4.673 4.170 0.000 0.000 0.293 277 I C 0.668 176.797 176.117 0.019 0.000 0.992 277 I CA -0.768 60.553 61.300 0.036 0.000 1.149 277 I CB 0.862 38.855 38.000 -0.012 0.000 1.315 277 I HN 0.525 nan 8.210 nan 0.000 0.446 278 G N 3.915 112.721 108.800 0.010 0.000 2.420 278 G HA2 0.645 4.605 3.960 0.000 0.000 0.331 278 G HA3 0.645 4.605 3.960 0.000 0.000 0.331 278 G C -0.868 174.028 174.900 -0.007 0.000 1.168 278 G CA -0.253 44.848 45.100 0.001 0.000 0.936 278 G HN 0.491 nan 8.290 nan 0.000 0.479 279 T N 1.740 116.304 114.554 0.017 0.000 2.792 279 T HA 0.547 4.897 4.350 0.000 0.000 0.280 279 T C 0.175 174.887 174.700 0.020 0.000 0.990 279 T CA -0.175 61.942 62.100 0.028 0.000 0.960 279 T CB 0.976 69.892 68.868 0.080 0.000 0.939 279 T HN 0.575 nan 8.240 nan 0.000 0.439 280 I N 1.106 121.669 120.570 -0.012 0.000 2.693 280 I HA 0.615 4.785 4.170 0.000 0.000 0.303 280 I C -2.482 173.616 176.117 -0.032 0.000 1.025 280 I CA -3.361 57.920 61.300 -0.033 0.000 1.086 280 I CB 2.444 40.386 38.000 -0.096 0.000 1.268 280 I HN 0.253 nan 8.210 nan 0.000 0.440 281 P HA 0.383 nan 4.420 nan 0.000 0.212 281 P C -0.627 176.645 177.300 -0.047 0.000 1.816 281 P CA 0.287 63.379 63.100 -0.013 0.000 0.944 281 P CB 0.137 31.852 31.700 0.026 0.000 1.896 282 I N -0.130 120.392 120.570 -0.079 0.000 2.656 282 I HA 0.717 4.887 4.170 0.000 0.000 0.292 282 I C -0.604 175.496 176.117 -0.029 0.000 1.144 282 I CA -0.596 60.645 61.300 -0.098 0.000 1.038 282 I CB 2.419 40.281 38.000 -0.231 0.000 1.244 282 I HN 0.171 nan 8.210 nan 0.000 0.420 283 G N 3.818 112.629 108.800 0.018 0.000 2.870 283 G HA2 0.209 4.169 3.960 0.000 0.000 0.299 283 G HA3 0.209 4.169 3.960 0.000 0.000 0.299 283 G C -0.418 174.560 174.900 0.130 0.000 1.324 283 G CA -0.181 44.958 45.100 0.065 0.000 0.808 283 G HN 0.676 nan 8.290 nan 0.000 0.535 284 Y N -1.248 119.138 120.300 0.144 0.000 2.421 284 Y HA 0.287 4.837 4.550 0.000 0.000 0.292 284 Y C 2.396 178.344 175.900 0.079 0.000 1.136 284 Y CA 1.241 59.403 58.100 0.102 0.000 1.255 284 Y CB -0.626 37.870 38.460 0.060 0.000 0.991 284 Y HN 0.355 nan 8.280 nan 0.000 0.552 285 A N 0.282 123.081 122.820 -0.035 0.000 2.206 285 A HA -0.048 4.272 4.320 0.000 0.000 0.211 285 A C 1.387 178.982 177.584 0.017 0.000 1.158 285 A CA 1.166 53.222 52.037 0.033 0.000 0.761 285 A CB -0.461 18.502 19.000 -0.061 0.000 0.801 285 A HN 0.533 nan 8.150 nan 0.000 0.473 286 D N -1.569 118.847 120.400 0.025 0.000 2.369 286 D HA 0.248 4.888 4.640 0.000 0.000 0.211 286 D C 1.298 177.644 176.300 0.077 0.000 1.077 286 D CA 1.022 55.024 54.000 0.004 0.000 0.842 286 D CB 0.632 41.425 40.800 -0.012 0.000 0.947 286 D HN 0.537 nan 8.370 nan 0.000 0.509 287 G N 0.823 109.703 108.800 0.135 0.000 2.184 287 G HA2 -0.218 3.742 3.960 0.000 0.000 0.206 287 G HA3 -0.218 3.742 3.960 0.000 0.000 0.206 287 G C 0.010 175.030 174.900 0.200 0.000 0.995 287 G CA -0.312 44.871 45.100 0.137 0.000 0.651 287 G HN 0.352 nan 8.290 nan 0.000 0.511 288 W N 3.951 125.268 121.300 0.029 0.000 1.738 288 W HA 0.563 5.223 4.660 0.000 0.000 0.399 288 W C 0.450 177.020 176.519 0.085 0.000 0.744 288 W CA -0.750 56.614 57.345 0.031 0.000 1.695 288 W CB -0.421 29.046 29.460 0.012 0.000 1.820 288 W HN 0.078 nan 8.180 nan 0.000 0.262 289 L N 4.010 125.191 121.223 -0.070 0.000 2.543 289 L HA -0.101 4.240 4.340 0.000 0.000 0.285 289 L C 1.930 178.731 176.870 -0.116 0.000 1.236 289 L CA 0.384 55.190 54.840 -0.057 0.000 0.871 289 L CB 0.261 42.253 42.059 -0.110 0.000 1.121 289 L HN 0.358 nan 8.230 nan 0.000 0.501 290 R N 1.404 121.877 120.500 -0.046 0.000 2.154 290 R HA -0.229 4.111 4.340 0.000 0.000 0.248 290 R C 2.153 178.396 176.300 -0.096 0.000 1.155 290 R CA 1.671 57.742 56.100 -0.048 0.000 0.979 290 R CB -0.318 29.905 30.300 -0.128 0.000 0.869 290 R HN 0.513 nan 8.270 nan 0.000 0.452 291 R N 0.965 121.394 120.500 -0.119 0.000 2.193 291 R HA -0.081 4.259 4.340 0.000 0.000 0.229 291 R C 1.164 177.428 176.300 -0.060 0.000 1.110 291 R CA 0.956 57.005 56.100 -0.084 0.000 0.988 291 R CB -0.053 30.189 30.300 -0.097 0.000 0.871 291 R HN 0.194 nan 8.270 nan 0.000 0.458 292 L N 1.738 122.828 121.223 -0.222 0.000 2.715 292 L HA 0.022 4.362 4.340 0.000 0.000 0.238 292 L C 1.726 178.497 176.870 -0.164 0.000 1.212 292 L CA -0.022 54.634 54.840 -0.306 0.000 1.017 292 L CB 0.045 41.564 42.059 -0.900 0.000 1.269 292 L HN 0.333 nan 8.230 nan 0.000 0.452 293 Q N -1.964 117.768 119.800 -0.115 0.000 2.378 293 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 293 Q C 1.138 177.054 176.000 -0.140 0.000 0.954 293 Q CA 1.216 56.940 55.803 -0.132 0.000 0.901 293 Q CB -0.191 28.424 28.738 -0.206 0.000 0.981 293 Q HN 0.527 nan 8.270 nan 0.000 0.483 294 H N -1.201 117.957 119.070 0.148 0.000 2.553 294 H HA 0.191 4.747 4.556 0.000 0.000 0.265 294 H C -0.107 175.258 175.328 0.061 0.000 0.964 294 H CA -0.384 55.770 56.048 0.177 0.000 1.156 294 H CB 0.271 30.242 29.762 0.348 0.000 1.411 294 H HN 0.146 nan 8.280 nan 0.000 0.558 295 F N 2.018 121.793 119.950 -0.291 0.000 2.173 295 F HA 0.160 4.687 4.527 0.000 0.000 0.280 295 F C 0.980 176.777 175.800 -0.004 0.000 1.175 295 F CA -0.706 57.078 58.000 -0.360 0.000 1.166 295 F CB 0.494 39.166 39.000 -0.547 0.000 1.589 295 F HN 0.162 nan 8.300 nan 0.000 0.513 296 H N -0.923 117.739 119.070 -0.680 0.000 2.943 296 H HA 0.660 5.216 4.556 0.000 0.000 0.323 296 H C -1.590 173.526 175.328 -0.353 0.000 1.296 296 H CA -0.726 55.076 56.048 -0.410 0.000 1.155 296 H CB 0.765 30.287 29.762 -0.400 0.000 1.882 296 H HN 0.578 nan 8.280 nan 0.000 0.553 297 V N -1.181 118.652 119.914 -0.134 0.000 3.158 297 V HA 0.621 4.742 4.120 0.000 0.000 0.311 297 V C -0.949 175.131 176.094 -0.023 0.000 1.181 297 V CA -1.250 60.960 62.300 -0.149 0.000 1.054 297 V CB 2.040 33.764 31.823 -0.165 0.000 1.085 297 V HN 0.650 nan 8.190 nan 0.000 0.446 298 L N 1.820 123.007 121.223 -0.061 0.000 2.296 298 L HA 0.803 5.143 4.340 0.000 0.000 0.286 298 L C -1.072 175.771 176.870 -0.044 0.000 1.023 298 L CA -0.770 54.054 54.840 -0.026 0.000 0.812 298 L CB 1.744 43.789 42.059 -0.023 0.000 1.223 298 L HN 0.618 nan 8.230 nan 0.000 0.421 299 V N 0.424 120.319 119.914 -0.032 0.000 2.623 299 V HA 0.306 4.427 4.120 0.000 0.000 0.304 299 V C -0.130 175.947 176.094 -0.029 0.000 1.054 299 V CA -0.645 61.634 62.300 -0.034 0.000 0.882 299 V CB 1.529 33.331 31.823 -0.035 0.000 1.002 299 V HN 0.814 nan 8.190 nan 0.000 0.424 300 D N 3.370 123.754 120.400 -0.026 0.000 2.837 300 D HA -0.169 4.471 4.640 0.000 0.000 0.230 300 D C 1.404 177.690 176.300 -0.023 0.000 1.152 300 D CA 2.325 56.309 54.000 -0.026 0.000 0.736 300 D CB -1.103 39.675 40.800 -0.037 0.000 1.084 300 D HN 1.853 nan 8.370 nan 0.000 0.429 301 G N -0.939 107.851 108.800 -0.018 0.000 2.168 301 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 301 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 301 G C 0.118 175.007 174.900 -0.019 0.000 0.977 301 G CA 0.936 46.027 45.100 -0.015 0.000 0.659 301 G HN 0.690 nan 8.290 nan 0.000 0.533 302 Q N -0.189 119.597 119.800 -0.024 0.000 2.348 302 Q HA 0.633 4.973 4.340 0.000 0.000 0.271 302 Q C -0.534 175.447 176.000 -0.033 0.000 1.067 302 Q CA -1.095 54.689 55.803 -0.032 0.000 0.839 302 Q CB 1.699 30.417 28.738 -0.034 0.000 1.354 302 Q HN 0.296 nan 8.270 nan 0.000 0.447 303 K N 0.750 121.116 120.400 -0.057 0.000 2.297 303 K HA 0.562 4.882 4.320 0.000 0.000 0.286 303 K C -0.848 175.718 176.600 -0.058 0.000 1.053 303 K CA -0.346 55.899 56.287 -0.069 0.000 0.940 303 K CB 1.142 33.489 32.500 -0.255 0.000 1.019 303 K HN 0.649 nan 8.250 nan 0.000 0.475 304 A N 5.204 128.016 122.820 -0.013 0.000 2.311 304 A HA 0.425 4.746 4.320 0.000 0.000 0.306 304 A C -2.449 175.142 177.584 0.012 0.000 1.189 304 A CA -1.820 50.211 52.037 -0.011 0.000 0.791 304 A CB 0.743 19.734 19.000 -0.014 0.000 1.172 304 A HN 0.424 nan 8.150 nan 0.000 0.481 305 P HA 0.225 nan 4.420 nan 0.000 0.271 305 P C -0.310 176.988 177.300 -0.004 0.000 1.218 305 P CA 0.067 63.183 63.100 0.026 0.000 0.780 305 P CB 0.741 32.457 31.700 0.027 0.000 0.901 306 I N 2.167 122.750 120.570 0.023 0.000 2.588 306 I HA 0.047 4.217 4.170 0.000 0.000 0.283 306 I C 0.587 176.649 176.117 -0.092 0.000 1.119 306 I CA 0.186 61.492 61.300 0.010 0.000 1.419 306 I CB 0.663 38.728 38.000 0.108 0.000 1.394 306 I HN 0.054 nan 8.210 nan 0.000 0.562 307 V N 6.436 126.230 119.914 -0.199 0.000 2.495 307 V HA 0.774 4.895 4.120 0.000 0.000 0.298 307 V C 0.507 176.401 176.094 -0.334 0.000 1.031 307 V CA 0.323 62.335 62.300 -0.480 0.000 0.871 307 V CB 0.976 32.299 31.823 -0.833 0.000 0.988 307 V HN 1.099 nan 8.190 nan 0.000 0.432 308 G N 5.991 114.655 108.800 -0.226 0.000 2.698 308 G HA2 -0.165 3.795 3.960 0.000 0.000 0.233 308 G HA3 -0.165 3.795 3.960 0.000 0.000 0.233 308 G C -0.336 174.567 174.900 0.004 0.000 1.352 308 G CA -0.618 44.473 45.100 -0.014 0.000 0.879 308 G HN 0.689 nan 8.290 nan 0.000 0.567 309 R N -0.524 120.010 120.500 0.057 0.000 2.490 309 R HA 0.361 4.702 4.340 0.000 0.000 0.280 309 R C 0.758 177.130 176.300 0.120 0.000 1.077 309 R CA -0.400 55.757 56.100 0.095 0.000 1.065 309 R CB 0.369 30.778 30.300 0.182 0.000 1.003 309 R HN 0.478 nan 8.270 nan 0.000 0.470 310 I N 2.533 123.193 120.570 0.150 0.000 2.496 310 I HA 0.033 4.203 4.170 0.000 0.000 0.285 310 I C 0.589 176.905 176.117 0.333 0.000 1.080 310 I CA -0.181 61.249 61.300 0.216 0.000 1.404 310 I CB 0.651 38.793 38.000 0.237 0.000 1.403 310 I HN 0.419 nan 8.210 nan 0.000 0.539 311 C N 5.360 124.805 119.300 0.242 0.000 2.345 311 C HA 0.199 4.660 4.460 0.000 0.000 0.369 311 C C 1.958 176.839 174.990 -0.181 0.000 1.273 311 C CA -0.546 58.603 59.018 0.218 0.000 2.310 311 C CB 1.367 29.180 27.740 0.122 0.000 2.219 311 C HN 0.907 nan 8.230 nan 0.000 0.587 312 M N 1.055 120.317 119.600 -0.563 0.000 2.149 312 M HA -0.148 4.332 4.480 0.000 0.000 0.261 312 M C 0.731 176.732 176.300 -0.499 0.000 1.064 312 M CA 2.041 56.648 55.300 -1.155 0.000 1.102 312 M CB -0.119 32.107 32.600 -0.625 0.000 1.369 312 M HN 0.725 nan 8.290 nan 0.000 0.408 313 D N -1.292 118.973 120.400 -0.224 0.000 2.520 313 D HA 0.156 4.797 4.640 0.000 0.000 0.223 313 D C -0.184 176.081 176.300 -0.058 0.000 1.186 313 D CA 0.119 54.050 54.000 -0.114 0.000 0.821 313 D CB 0.615 41.373 40.800 -0.070 0.000 1.072 313 D HN 0.463 nan 8.370 nan 0.000 0.518 314 Q N 0.218 119.994 119.800 -0.040 0.000 2.511 314 Q HA 0.637 4.977 4.340 0.000 0.000 0.289 314 Q C -0.850 175.163 176.000 0.021 0.000 1.021 314 Q CA -0.952 54.844 55.803 -0.012 0.000 0.785 314 Q CB 2.996 31.729 28.738 -0.010 0.000 1.472 314 Q HN 0.250 nan 8.270 nan 0.000 0.411 315 C N -1.186 118.124 119.300 0.017 0.000 3.285 315 C HA 0.877 5.337 4.460 0.000 0.000 0.325 315 C C -1.233 173.756 174.990 -0.002 0.000 1.304 315 C CA -0.851 58.189 59.018 0.037 0.000 1.319 315 C CB 0.769 28.580 27.740 0.118 0.000 1.640 315 C HN 0.842 nan 8.230 nan 0.000 0.477 316 M N 2.494 122.082 119.600 -0.019 0.000 2.578 316 M HA 0.823 5.304 4.480 0.000 0.000 0.321 316 M C -0.172 176.085 176.300 -0.070 0.000 1.182 316 M CA -0.853 54.419 55.300 -0.048 0.000 0.965 316 M CB 1.606 34.164 32.600 -0.069 0.000 1.694 316 M HN 0.843 nan 8.290 nan 0.000 0.461 317 I N -1.685 118.844 120.570 -0.067 0.000 2.769 317 I HA 0.630 4.800 4.170 0.000 0.000 0.298 317 I C -0.749 175.334 176.117 -0.055 0.000 1.128 317 I CA -1.066 60.194 61.300 -0.068 0.000 1.031 317 I CB 2.140 40.116 38.000 -0.040 0.000 1.235 317 I HN 0.606 nan 8.210 nan 0.000 0.423 318 R N 5.087 125.555 120.500 -0.054 0.000 2.248 318 R HA 0.498 4.838 4.340 0.000 0.000 0.328 318 R C -1.021 175.300 176.300 0.034 0.000 1.067 318 R CA -0.491 55.612 56.100 0.006 0.000 0.924 318 R CB 0.568 30.887 30.300 0.031 0.000 1.013 318 R HN 0.706 nan 8.270 nan 0.000 0.454 319 L N 7.143 128.410 121.223 0.073 0.000 2.436 319 L HA 0.249 4.589 4.340 0.000 0.000 0.265 319 L C -0.995 175.917 176.870 0.070 0.000 1.168 319 L CA -1.782 53.096 54.840 0.062 0.000 0.815 319 L CB 1.013 43.123 42.059 0.085 0.000 1.109 319 L HN 0.518 nan 8.230 nan 0.000 0.462 320 P HA 0.022 nan 4.420 nan 0.000 0.225 320 P C 0.423 177.731 177.300 0.013 0.000 1.156 320 P CA 0.694 63.804 63.100 0.016 0.000 0.787 320 P CB 0.556 32.247 31.700 -0.015 0.000 0.802 321 G N -0.443 108.332 108.800 -0.042 0.000 2.441 321 G HA2 0.365 4.326 3.960 0.000 0.000 0.294 321 G HA3 0.365 4.326 3.960 0.000 0.000 0.294 321 G C -3.395 171.200 174.900 -0.509 0.000 1.393 321 G CA -0.952 44.034 45.100 -0.189 0.000 0.796 321 G HN -0.289 nan 8.290 nan 0.000 0.494 322 P HA 0.350 nan 4.420 nan 0.000 0.266 322 P C -0.608 176.317 177.300 -0.624 0.000 1.215 322 P CA 0.307 62.527 63.100 -1.467 0.000 0.763 322 P CB 0.831 31.296 31.700 -2.059 0.000 0.806 323 L N 5.523 126.522 121.223 -0.374 0.000 2.333 323 L HA 0.599 4.940 4.340 0.000 0.000 0.263 323 L C -2.157 174.637 176.870 -0.126 0.000 1.014 323 L CA -2.521 52.200 54.840 -0.197 0.000 0.820 323 L CB 2.484 44.473 42.059 -0.117 0.000 1.352 323 L HN 0.215 nan 8.230 nan 0.000 0.421 324 P HA 0.187 nan 4.420 nan 0.000 0.282 324 P C -0.552 176.746 177.300 -0.003 0.000 1.249 324 P CA -0.375 62.703 63.100 -0.036 0.000 0.806 324 P CB 1.425 33.104 31.700 -0.034 0.000 0.984 325 V N 2.229 122.158 119.914 0.025 0.000 2.694 325 V HA 0.240 4.360 4.120 0.000 0.000 0.306 325 V C 1.786 177.901 176.094 0.035 0.000 1.054 325 V CA 2.133 64.460 62.300 0.046 0.000 1.161 325 V CB -0.294 31.572 31.823 0.072 0.000 0.916 325 V HN 1.105 nan 8.190 nan 0.000 0.490 326 G N 3.443 112.269 108.800 0.043 0.000 2.213 326 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 326 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 326 G C 0.333 175.260 174.900 0.046 0.000 0.992 326 G CA -0.004 45.123 45.100 0.046 0.000 0.632 326 G HN 0.767 nan 8.290 nan 0.000 0.511 327 T N 2.473 117.044 114.554 0.028 0.000 2.902 327 T HA 0.324 4.675 4.350 0.000 0.000 0.301 327 T C 0.617 175.339 174.700 0.035 0.000 1.012 327 T CA 0.488 62.599 62.100 0.019 0.000 1.151 327 T CB 1.214 70.079 68.868 -0.006 0.000 0.946 327 T HN 0.407 nan 8.240 nan 0.000 0.542 328 K N 2.693 123.122 120.400 0.049 0.000 2.436 328 K HA 0.249 4.569 4.320 0.000 0.000 0.275 328 K C -0.769 175.834 176.600 0.004 0.000 0.999 328 K CA -0.194 56.132 56.287 0.065 0.000 0.980 328 K CB 0.400 32.955 32.500 0.091 0.000 0.919 328 K HN 0.317 nan 8.250 nan 0.000 0.484 329 V N 2.897 122.787 119.914 -0.041 0.000 2.604 329 V HA 0.259 4.380 4.120 0.000 0.000 0.305 329 V C -0.484 175.518 176.094 -0.153 0.000 1.043 329 V CA -0.734 61.506 62.300 -0.101 0.000 0.888 329 V CB 2.172 33.911 31.823 -0.139 0.000 0.995 329 V HN 0.813 nan 8.190 nan 0.000 0.429 330 T N 5.556 120.021 114.554 -0.148 0.000 2.815 330 T HA 0.390 4.740 4.350 0.000 0.000 0.289 330 T C 0.687 175.225 174.700 -0.270 0.000 1.000 330 T CA -0.398 61.585 62.100 -0.195 0.000 0.958 330 T CB 1.164 69.990 68.868 -0.069 0.000 0.944 330 T HN 0.317 nan 8.240 nan 0.000 0.442 331 L N 2.847 123.824 121.223 -0.410 0.000 2.202 331 L HA 0.414 4.755 4.340 0.000 0.000 0.205 331 L C 0.585 177.359 176.870 -0.159 0.000 1.083 331 L CA 1.265 55.852 54.840 -0.423 0.000 0.790 331 L CB -0.334 41.248 42.059 -0.794 0.000 0.942 331 L HN 0.586 nan 8.230 nan 0.000 0.452 332 I N -0.940 119.502 120.570 -0.214 0.000 2.512 332 I HA 0.578 4.748 4.170 0.000 0.000 0.287 332 I C 0.173 176.187 176.117 -0.173 0.000 1.069 332 I CA -0.317 60.936 61.300 -0.078 0.000 1.056 332 I CB 1.900 39.920 38.000 0.034 0.000 1.229 332 I HN 0.169 nan 8.210 nan 0.000 0.429 333 G N 5.041 113.802 108.800 -0.066 0.000 2.302 333 G HA2 0.114 4.074 3.960 0.000 0.000 0.276 333 G HA3 0.114 4.074 3.960 0.000 0.000 0.276 333 G C -1.839 173.058 174.900 -0.004 0.000 1.316 333 G CA -0.993 44.081 45.100 -0.043 0.000 0.988 333 G HN 0.696 nan 8.290 nan 0.000 0.479 334 R N 0.051 120.559 120.500 0.013 0.000 2.637 334 R HA 0.728 5.068 4.340 0.000 0.000 0.291 334 R C -1.084 175.226 176.300 0.016 0.000 0.963 334 R CA -0.608 55.501 56.100 0.016 0.000 0.901 334 R CB 1.537 31.847 30.300 0.016 0.000 1.160 334 R HN 0.508 nan 8.270 nan 0.000 0.457 335 Q N 2.877 122.683 119.800 0.010 0.000 2.414 335 Q HA 0.263 4.603 4.340 0.000 0.000 0.256 335 Q C -0.142 175.859 176.000 0.002 0.000 0.974 335 Q CA 0.173 55.980 55.803 0.006 0.000 0.723 335 Q CB 2.002 30.740 28.738 0.000 0.000 1.281 335 Q HN 1.078 nan 8.270 nan 0.000 0.470 336 G N 3.225 112.026 108.800 0.001 0.000 2.595 336 G HA2 -0.331 3.629 3.960 0.000 0.000 0.297 336 G HA3 -0.331 3.629 3.960 0.000 0.000 0.297 336 G C 0.321 175.222 174.900 0.001 0.000 1.181 336 G CA 0.487 45.586 45.100 -0.001 0.000 0.963 336 G HN 0.613 nan 8.290 nan 0.000 0.541 337 D N 2.187 122.587 120.400 -0.000 0.000 2.368 337 D HA 0.306 4.946 4.640 0.000 0.000 0.218 337 D C 0.335 176.638 176.300 0.005 0.000 1.112 337 D CA 0.300 54.301 54.000 0.002 0.000 0.834 337 D CB 0.278 41.077 40.800 -0.002 0.000 0.953 337 D HN 0.365 nan 8.370 nan 0.000 0.505 338 E N 0.158 120.362 120.200 0.006 0.000 2.207 338 E HA 0.491 4.841 4.350 0.000 0.000 0.270 338 E C -0.781 175.833 176.600 0.025 0.000 0.927 338 E CA -0.893 55.516 56.400 0.014 0.000 0.799 338 E CB 3.120 32.825 29.700 0.008 0.000 1.172 338 E HN -0.191 nan 8.360 nan 0.000 0.404 339 V N 3.290 123.229 119.914 0.042 0.000 2.891 339 V HA 0.497 4.617 4.120 0.000 0.000 0.304 339 V C -1.551 174.590 176.094 0.077 0.000 1.171 339 V CA -0.580 61.749 62.300 0.047 0.000 0.943 339 V CB 1.723 33.571 31.823 0.042 0.000 1.037 339 V HN 0.595 nan 8.190 nan 0.000 0.427 340 I N 6.174 126.786 120.570 0.070 0.000 2.410 340 I HA 0.530 4.700 4.170 0.000 0.000 0.286 340 I C 0.243 176.422 176.117 0.104 0.000 1.009 340 I CA -0.320 61.046 61.300 0.109 0.000 1.111 340 I CB 2.148 40.196 38.000 0.079 0.000 1.262 340 I HN 0.805 nan 8.210 nan 0.000 0.443 341 S N 5.498 121.271 115.700 0.120 0.000 2.690 341 S HA 0.526 4.996 4.470 0.000 0.000 0.291 341 S C 0.990 175.645 174.600 0.092 0.000 1.138 341 S CA -0.760 57.496 58.200 0.094 0.000 1.013 341 S CB 1.887 65.132 63.200 0.075 0.000 1.053 341 S HN 0.578 nan 8.310 nan 0.000 0.539 342 I N 0.691 121.301 120.570 0.067 0.000 2.361 342 I HA -0.155 4.015 4.170 0.000 0.000 0.251 342 I C 1.542 177.660 176.117 0.002 0.000 1.133 342 I CA 1.204 62.520 61.300 0.028 0.000 1.413 342 I CB -0.334 37.664 38.000 -0.003 0.000 1.073 342 I HN 0.660 nan 8.210 nan 0.000 0.424 343 D N 0.761 121.170 120.400 0.015 0.000 2.178 343 D HA -0.176 4.465 4.640 0.000 0.000 0.201 343 D C 1.749 178.055 176.300 0.009 0.000 0.980 343 D CA 1.123 55.127 54.000 0.007 0.000 0.842 343 D CB -0.271 40.539 40.800 0.017 0.000 0.948 343 D HN 0.302 nan 8.370 nan 0.000 0.472 344 D N -0.032 120.397 120.400 0.048 0.000 2.097 344 D HA -0.089 4.551 4.640 0.000 0.000 0.197 344 D C 2.318 178.568 176.300 -0.084 0.000 0.984 344 D CA 0.448 54.500 54.000 0.086 0.000 0.826 344 D CB -0.162 40.783 40.800 0.242 0.000 0.973 344 D HN 0.063 nan 8.370 nan 0.000 0.460 345 V N 1.653 121.487 119.914 -0.132 0.000 2.295 345 V HA -0.241 3.879 4.120 0.000 0.000 0.246 345 V C 2.595 178.514 176.094 -0.293 0.000 1.049 345 V CA 1.830 63.909 62.300 -0.369 0.000 1.024 345 V CB -0.886 30.843 31.823 -0.157 0.000 0.648 345 V HN 0.168 nan 8.190 nan 0.000 0.447 346 A N -0.105 122.623 122.820 -0.153 0.000 1.917 346 A HA -0.302 4.018 4.320 0.000 0.000 0.219 346 A C 2.440 179.954 177.584 -0.115 0.000 1.182 346 A CA 2.270 54.238 52.037 -0.115 0.000 0.633 346 A CB -0.651 18.314 19.000 -0.060 0.000 0.819 346 A HN 0.459 nan 8.150 nan 0.000 0.448 347 R N -1.673 118.770 120.500 -0.095 0.000 2.096 347 R HA -0.202 4.138 4.340 0.000 0.000 0.235 347 R C 2.087 178.316 176.300 -0.118 0.000 1.127 347 R CA 1.978 58.032 56.100 -0.075 0.000 0.968 347 R CB -0.389 29.898 30.300 -0.022 0.000 0.861 347 R HN 0.765 nan 8.270 nan 0.000 0.440 348 H N -0.320 118.589 119.070 -0.269 0.000 2.470 348 H HA 0.082 4.638 4.556 0.000 0.000 0.289 348 H C 1.750 176.924 175.328 -0.256 0.000 1.033 348 H CA 1.026 56.899 56.048 -0.292 0.000 1.331 348 H CB 0.171 29.589 29.762 -0.573 0.000 1.414 348 H HN 0.125 nan 8.280 nan 0.000 0.545 349 L N -0.150 120.954 121.223 -0.199 0.000 2.492 349 L HA 0.014 4.354 4.340 0.000 0.000 0.223 349 L C 0.301 177.080 176.870 -0.152 0.000 1.132 349 L CA 0.562 55.293 54.840 -0.180 0.000 0.850 349 L CB 0.141 42.086 42.059 -0.190 0.000 0.966 349 L HN 0.344 nan 8.230 nan 0.000 0.454 350 E N 0.362 120.472 120.200 -0.149 0.000 2.358 350 E HA -0.161 4.190 4.350 0.000 0.000 0.246 350 E C -0.341 176.206 176.600 -0.088 0.000 1.127 350 E CA 0.551 56.882 56.400 -0.116 0.000 0.726 350 E CB -1.000 28.628 29.700 -0.119 0.000 1.272 350 E HN 0.512 nan 8.360 nan 0.000 0.390 351 T N -1.609 112.897 114.554 -0.079 0.000 2.591 351 T HA 0.746 5.096 4.350 0.000 0.000 0.274 351 T C 0.360 175.043 174.700 -0.028 0.000 0.945 351 T CA -0.621 61.446 62.100 -0.055 0.000 1.087 351 T CB 1.022 69.853 68.868 -0.062 0.000 1.416 351 T HN 0.296 nan 8.240 nan 0.000 0.514 352 I N -0.144 120.429 120.570 0.005 0.000 2.707 352 I HA 0.532 4.702 4.170 0.000 0.000 0.309 352 I C 0.946 177.106 176.117 0.070 0.000 1.001 352 I CA -1.206 60.134 61.300 0.068 0.000 1.129 352 I CB 1.439 39.528 38.000 0.148 0.000 1.308 352 I HN 0.644 nan 8.210 nan 0.000 0.466 353 N N 2.642 121.377 118.700 0.058 0.000 2.192 353 N HA -0.281 4.459 4.740 0.000 0.000 0.188 353 N C 1.303 176.808 175.510 -0.008 0.000 1.013 353 N CA 1.708 54.748 53.050 -0.016 0.000 0.863 353 N CB -1.044 37.401 38.487 -0.070 0.000 0.990 353 N HN 0.796 nan 8.380 nan 0.000 0.430 354 Y N 0.752 121.021 120.300 -0.051 0.000 2.139 354 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 354 Y C 2.651 178.457 175.900 -0.157 0.000 1.179 354 Y CA 1.830 59.872 58.100 -0.097 0.000 1.161 354 Y CB -0.466 37.921 38.460 -0.122 0.000 0.970 354 Y HN 0.276 nan 8.280 nan 0.000 0.511 355 E N -0.052 120.177 120.200 0.048 0.000 2.204 355 E HA -0.137 4.213 4.350 0.000 0.000 0.194 355 E C 2.080 178.633 176.600 -0.078 0.000 0.989 355 E CA 0.932 57.309 56.400 -0.039 0.000 0.824 355 E CB -0.039 29.636 29.700 -0.042 0.000 0.756 355 E HN 0.262 nan 8.360 nan 0.000 0.477 356 V N 2.138 121.996 119.914 -0.093 0.000 2.233 356 V HA -0.192 3.928 4.120 0.000 0.000 0.247 356 V C -0.699 175.268 176.094 -0.212 0.000 1.050 356 V CA 2.312 64.533 62.300 -0.133 0.000 1.010 356 V CB -1.463 30.283 31.823 -0.128 0.000 0.637 356 V HN 0.393 nan 8.190 nan 0.000 0.444 357 P HA -0.075 nan 4.420 nan 0.000 0.221 357 P C 1.725 178.845 177.300 -0.300 0.000 1.150 357 P CA 1.275 64.009 63.100 -0.610 0.000 0.800 357 P CB -0.262 30.849 31.700 -0.982 0.000 0.787 358 C N -0.401 118.794 119.300 -0.174 0.000 2.419 358 C HA -0.046 4.415 4.460 0.000 0.000 0.281 358 C C 2.623 177.592 174.990 -0.035 0.000 1.336 358 C CA 1.608 60.577 59.018 -0.081 0.000 1.770 358 C CB -1.993 25.696 27.740 -0.086 0.000 1.929 358 C HN 0.308 nan 8.230 nan 0.000 0.509 359 T N 0.744 115.270 114.554 -0.048 0.000 3.067 359 T HA 0.129 4.479 4.350 0.000 0.000 0.261 359 T C 0.644 175.360 174.700 0.027 0.000 1.110 359 T CA 0.456 62.555 62.100 -0.003 0.000 1.113 359 T CB -0.137 68.722 68.868 -0.014 0.000 0.917 359 T HN 0.223 nan 8.240 nan 0.000 0.499 360 I N 4.303 124.879 120.570 0.009 0.000 2.576 360 I HA 0.083 4.253 4.170 0.000 0.000 0.288 360 I C 1.228 177.375 176.117 0.051 0.000 1.126 360 I CA -0.327 61.007 61.300 0.056 0.000 1.362 360 I CB -1.035 37.038 38.000 0.122 0.000 1.419 360 I HN 0.236 nan 8.210 nan 0.000 0.533 361 S N 6.966 122.682 115.700 0.027 0.000 2.580 361 S HA -0.031 4.439 4.470 0.000 0.000 0.266 361 S C 1.417 175.971 174.600 -0.077 0.000 1.354 361 S CA -0.143 58.063 58.200 0.010 0.000 1.008 361 S CB 0.341 63.503 63.200 -0.063 0.000 0.898 361 S HN 0.562 nan 8.310 nan 0.000 0.555 362 Y N 0.340 120.677 120.300 0.061 0.000 2.298 362 Y HA -0.074 4.476 4.550 0.000 0.000 0.287 362 Y C 2.368 178.300 175.900 0.054 0.000 1.164 362 Y CA 1.358 59.495 58.100 0.062 0.000 1.229 362 Y CB -0.702 37.795 38.460 0.063 0.000 0.977 362 Y HN 0.659 nan 8.280 nan 0.000 0.538 363 R N 0.811 120.654 120.500 -1.096 0.000 2.152 363 R HA 0.005 4.345 4.340 0.000 0.000 0.232 363 R C -0.237 175.902 176.300 -0.269 0.000 1.117 363 R CA 0.778 56.461 56.100 -0.695 0.000 0.981 363 R CB -0.130 29.748 30.300 -0.703 0.000 0.870 363 R HN 0.255 nan 8.270 nan 0.000 0.451 364 V N 3.332 123.119 119.914 -0.211 0.000 2.385 364 V HA 0.224 4.344 4.120 0.000 0.000 0.269 364 V C -2.153 173.862 176.094 -0.131 0.000 1.043 364 V CA -1.996 60.217 62.300 -0.145 0.000 0.906 364 V CB 1.138 32.896 31.823 -0.109 0.000 0.995 364 V HN 0.110 nan 8.190 nan 0.000 0.467 365 P HA 0.346 nan 4.420 nan 0.000 0.271 365 P C -0.614 176.554 177.300 -0.220 0.000 1.218 365 P CA -0.491 62.472 63.100 -0.229 0.000 0.780 365 P CB 0.599 31.988 31.700 -0.518 0.000 0.901 366 R N 2.119 122.515 120.500 -0.173 0.000 2.343 366 R HA 0.503 4.843 4.340 0.000 0.000 0.320 366 R C -0.494 175.559 176.300 -0.412 0.000 0.956 366 R CA -0.332 55.563 56.100 -0.342 0.000 0.836 366 R CB 0.447 30.493 30.300 -0.423 0.000 1.151 366 R HN 0.456 nan 8.270 nan 0.000 0.450 367 I N 4.919 125.293 120.570 -0.326 0.000 2.312 367 I HA 0.294 4.464 4.170 0.000 0.000 0.290 367 I C -0.525 175.435 176.117 -0.261 0.000 1.008 367 I CA -0.530 60.659 61.300 -0.185 0.000 1.226 367 I CB 0.708 38.707 38.000 -0.002 0.000 1.371 367 I HN 0.366 nan 8.210 nan 0.000 0.468 368 F N 5.998 125.937 119.950 -0.018 0.000 2.404 368 F HA 0.449 4.976 4.527 0.000 0.000 0.345 368 F C -0.127 175.609 175.800 -0.106 0.000 1.110 368 F CA -0.305 57.724 58.000 0.048 0.000 1.130 368 F CB 0.723 39.748 39.000 0.042 0.000 1.129 368 F HN 0.194 nan 8.300 nan 0.000 0.500 369 F N 2.217 122.277 119.950 0.184 0.000 2.495 369 F HA 0.712 5.240 4.527 0.000 0.000 0.327 369 F C -0.143 175.703 175.800 0.076 0.000 1.103 369 F CA -0.908 57.156 58.000 0.107 0.000 0.949 369 F CB 1.995 41.037 39.000 0.070 0.000 1.142 369 F HN 0.256 nan 8.300 nan 0.000 0.457 370 R N 0.859 121.461 120.500 0.169 0.000 2.548 370 R HA 0.417 4.758 4.340 0.000 0.000 0.280 370 R C -1.040 175.251 176.300 -0.014 0.000 1.061 370 R CA -1.052 55.028 56.100 -0.033 0.000 0.915 370 R CB 0.238 30.465 30.300 -0.122 0.000 1.210 370 R HN 0.742 nan 8.270 nan 0.000 0.442 371 H N 3.050 122.161 119.070 0.068 0.000 2.839 371 H HA -0.203 4.353 4.556 0.000 0.000 0.298 371 H C -0.144 175.230 175.328 0.076 0.000 1.224 371 H CA 1.009 57.080 56.048 0.038 0.000 1.144 371 H CB -0.866 28.901 29.762 0.009 0.000 1.372 371 H HN 0.791 nan 8.280 nan 0.000 0.408 372 K N -2.096 118.419 120.400 0.191 0.000 3.426 372 K HA -0.283 4.037 4.320 0.000 0.000 0.315 372 K C 0.436 177.212 176.600 0.293 0.000 1.293 372 K CA 1.721 58.133 56.287 0.208 0.000 0.955 372 K CB -0.615 31.964 32.500 0.132 0.000 1.238 372 K HN 0.772 nan 8.250 nan 0.000 0.441 373 R N 0.300 120.954 120.500 0.256 0.000 2.854 373 R HA 0.532 4.872 4.340 0.000 0.000 0.271 373 R C -0.388 175.902 176.300 -0.016 0.000 0.996 373 R CA -0.986 55.210 56.100 0.160 0.000 0.961 373 R CB 1.107 31.459 30.300 0.088 0.000 1.182 373 R HN 0.014 nan 8.270 nan 0.000 0.479 374 I N 3.137 123.545 120.570 -0.270 0.000 2.668 374 I HA -0.099 4.071 4.170 0.000 0.000 0.285 374 I C 1.437 177.431 176.117 -0.206 0.000 1.168 374 I CA 0.315 61.297 61.300 -0.530 0.000 1.424 374 I CB 0.894 38.605 38.000 -0.481 0.000 1.377 374 I HN 0.797 nan 8.210 nan 0.000 0.560 375 M N 6.598 126.116 119.600 -0.137 0.000 2.552 375 M HA 0.133 4.614 4.480 0.000 0.000 0.264 375 M C 0.176 176.472 176.300 -0.006 0.000 1.159 375 M CA 1.014 56.300 55.300 -0.023 0.000 1.176 375 M CB 0.536 33.154 32.600 0.030 0.000 1.327 375 M HN 0.680 nan 8.290 nan 0.000 0.481 376 E N -1.279 118.944 120.200 0.039 0.000 2.403 376 E HA 0.452 4.802 4.350 0.000 0.000 0.280 376 E C -1.628 175.087 176.600 0.192 0.000 1.101 376 E CA -1.213 55.237 56.400 0.084 0.000 0.856 376 E CB 1.384 31.119 29.700 0.059 0.000 1.303 376 E HN -0.029 nan 8.360 nan 0.000 0.441 377 V N 0.809 120.820 119.914 0.162 0.000 2.540 377 V HA 0.650 4.770 4.120 0.000 0.000 0.302 377 V C -0.746 175.478 176.094 0.217 0.000 1.035 377 V CA -0.768 61.640 62.300 0.180 0.000 0.873 377 V CB 1.589 33.496 31.823 0.140 0.000 0.992 377 V HN 0.719 nan 8.190 nan 0.000 0.428 378 R N 3.524 124.176 120.500 0.253 0.000 2.388 378 R HA 0.468 4.808 4.340 0.000 0.000 0.314 378 R C -0.928 175.458 176.300 0.144 0.000 0.959 378 R CA -0.274 55.968 56.100 0.236 0.000 0.851 378 R CB 0.800 31.334 30.300 0.390 0.000 1.168 378 R HN 0.675 nan 8.270 nan 0.000 0.472 379 N N 3.473 122.252 118.700 0.131 0.000 2.558 379 N HA 0.289 5.029 4.740 0.000 0.000 0.242 379 N C 0.284 175.870 175.510 0.127 0.000 0.979 379 N CA -0.016 53.099 53.050 0.109 0.000 0.931 379 N CB 1.743 40.316 38.487 0.142 0.000 1.122 379 N HN 0.680 nan 8.380 nan 0.000 0.508 380 A N 3.665 126.568 122.820 0.138 0.000 1.978 380 A HA -0.129 4.191 4.320 0.000 0.000 0.220 380 A C 1.570 179.267 177.584 0.189 0.000 1.170 380 A CA 1.375 53.518 52.037 0.177 0.000 0.636 380 A CB -0.666 18.481 19.000 0.244 0.000 0.810 380 A HN 0.807 nan 8.150 nan 0.000 0.448 381 I N -3.238 117.448 120.570 0.194 0.000 3.884 381 I HA 0.455 4.625 4.170 0.000 0.000 0.330 381 I C 0.804 177.007 176.117 0.144 0.000 1.451 381 I CA -0.215 61.197 61.300 0.186 0.000 1.165 381 I CB -0.336 37.797 38.000 0.222 0.000 1.097 381 I HN 0.067 nan 8.210 nan 0.000 0.404 382 G N 0.000 108.880 108.800 0.134 0.000 5.446 382 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 382 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 382 G CA 0.000 45.176 45.100 0.126 0.000 0.502 382 G HN 0.000 nan 8.290 nan 0.000 0.925