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 1niu_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLXMD 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 GR 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 0.000 175.541 175.510 0.051 0.000 1.280 2 N CA 0.000 53.082 53.050 0.053 0.000 0.885 2 N CB 0.000 38.532 38.487 0.075 0.000 1.341 3 D N -0.002 120.429 120.400 0.052 0.000 2.552 3 D HA 0.689 5.329 4.640 0.000 0.000 0.239 3 D C -1.137 175.178 176.300 0.025 0.000 1.139 3 D CA -0.015 53.974 54.000 -0.018 0.000 0.914 3 D CB 1.632 42.356 40.800 -0.127 0.000 1.461 3 D HN 0.320 nan 8.370 nan 0.000 0.462 4 F N -1.178 118.550 119.950 -0.371 0.000 2.601 4 F HA 0.521 5.048 4.527 0.000 0.000 0.309 4 F C -0.495 174.978 175.800 -0.544 0.000 1.089 4 F CA -0.764 57.034 58.000 -0.338 0.000 0.940 4 F CB 1.221 40.135 39.000 -0.145 0.000 1.273 4 F HN 0.245 nan 8.300 nan 0.000 0.450 5 H N 0.556 119.671 119.070 0.075 0.000 2.475 5 H HA 0.414 4.971 4.556 0.000 0.000 0.276 5 H C -0.376 174.975 175.328 0.038 0.000 1.126 5 H CA -0.344 55.686 56.048 -0.030 0.000 1.023 5 H CB 0.447 30.197 29.762 -0.020 0.000 1.669 5 H HN 0.586 nan 8.280 nan 0.000 0.573 6 R N 0.549 121.178 120.500 0.214 0.000 2.673 6 R HA 0.184 4.524 4.340 0.000 0.000 0.281 6 R C -1.264 175.215 176.300 0.297 0.000 0.991 6 R CA -0.740 55.483 56.100 0.205 0.000 0.896 6 R CB 1.240 31.650 30.300 0.182 0.000 1.201 6 R HN 0.099 nan 8.270 nan 0.000 0.457 7 D N 3.056 123.600 120.400 0.239 0.000 2.713 7 D HA 0.157 4.797 4.640 0.000 0.000 0.229 7 D C -0.934 175.683 176.300 0.527 0.000 1.136 7 D CA 0.498 54.718 54.000 0.366 0.000 1.010 7 D CB 0.880 41.826 40.800 0.244 0.000 1.084 7 D HN 0.371 nan 8.370 nan 0.000 0.495 8 T N 1.034 115.934 114.554 0.575 0.000 3.071 8 T HA 0.490 4.840 4.350 0.000 0.000 0.311 8 T C -0.983 173.927 174.700 0.350 0.000 1.042 8 T CA -0.908 61.378 62.100 0.311 0.000 1.028 8 T CB 1.190 70.098 68.868 0.067 0.000 1.068 8 T HN 0.367 nan 8.240 nan 0.000 0.451 9 W N 1.738 122.956 121.300 -0.137 0.000 3.066 9 W HA 0.843 5.503 4.660 0.000 0.000 0.330 9 W C -1.757 174.622 176.519 -0.234 0.000 1.253 9 W CA -1.390 55.780 57.345 -0.292 0.000 1.187 9 W CB 0.665 29.878 29.460 -0.412 0.000 1.434 9 W HN 0.780 nan 8.180 nan 0.000 0.572 10 A N 1.320 123.978 122.820 -0.270 0.000 2.355 10 A HA 0.789 5.109 4.320 0.000 0.000 0.324 10 A C -0.976 176.397 177.584 -0.351 0.000 1.117 10 A CA -0.855 50.862 52.037 -0.532 0.000 0.785 10 A CB 1.409 20.012 19.000 -0.661 0.000 1.254 10 A HN 0.662 nan 8.150 nan 0.000 0.453 11 E N 0.501 120.475 120.200 -0.375 0.000 2.212 11 E HA 0.549 4.899 4.350 0.000 0.000 0.268 11 E C -1.468 174.998 176.600 -0.223 0.000 0.902 11 E CA -0.811 55.551 56.400 -0.065 0.000 0.779 11 E CB 2.426 32.256 29.700 0.216 0.000 1.172 11 E HN 0.307 nan 8.360 nan 0.000 0.409 12 V N 2.450 122.334 119.914 -0.050 0.000 2.407 12 V HA 0.108 4.228 4.120 0.000 0.000 0.291 12 V C -0.641 175.625 176.094 0.286 0.000 1.018 12 V CA -0.806 61.553 62.300 0.100 0.000 0.842 12 V CB 1.674 33.584 31.823 0.145 0.000 0.996 12 V HN 0.637 nan 8.190 nan 0.000 0.426 13 D N 4.447 124.991 120.400 0.239 0.000 2.393 13 D HA 0.252 4.892 4.640 0.000 0.000 0.232 13 D C 0.939 177.381 176.300 0.237 0.000 1.192 13 D CA -0.055 54.076 54.000 0.218 0.000 0.882 13 D CB 1.301 42.162 40.800 0.103 0.000 1.038 13 D HN 0.462 nan 8.370 nan 0.000 0.499 14 L N 2.591 123.968 121.223 0.257 0.000 2.376 14 L HA -0.068 4.272 4.340 0.000 0.000 0.219 14 L C 1.419 178.368 176.870 0.133 0.000 1.133 14 L CA 0.428 55.387 54.840 0.197 0.000 0.816 14 L CB 0.043 42.205 42.059 0.172 0.000 0.933 14 L HN 0.292 nan 8.230 nan 0.000 0.449 15 D N 0.537 121.001 120.400 0.105 0.000 2.149 15 D HA -0.109 4.531 4.640 0.000 0.000 0.201 15 D C 2.271 178.653 176.300 0.138 0.000 0.972 15 D CA 1.342 55.391 54.000 0.083 0.000 0.835 15 D CB 0.118 40.952 40.800 0.056 0.000 0.966 15 D HN 0.276 nan 8.370 nan 0.000 0.476 16 A N 0.832 123.727 122.820 0.125 0.000 1.902 16 A HA -0.133 4.187 4.320 0.000 0.000 0.217 16 A C 2.344 179.993 177.584 0.109 0.000 1.181 16 A CA 0.870 52.977 52.037 0.118 0.000 0.623 16 A CB -0.704 18.368 19.000 0.119 0.000 0.818 16 A HN 0.183 nan 8.150 nan 0.000 0.443 17 I N -2.159 118.475 120.570 0.107 0.000 2.315 17 I HA -0.243 3.927 4.170 0.000 0.000 0.248 17 I C 2.419 178.563 176.117 0.044 0.000 1.117 17 I CA 1.524 62.849 61.300 0.040 0.000 1.404 17 I CB -0.329 37.691 38.000 0.034 0.000 1.071 17 I HN 0.539 nan 8.210 nan 0.000 0.419 18 Y N 2.016 122.313 120.300 -0.006 0.000 2.145 18 Y HA -0.316 4.234 4.550 0.000 0.000 0.286 18 Y C 2.160 178.047 175.900 -0.020 0.000 1.145 18 Y CA 1.927 60.016 58.100 -0.017 0.000 1.148 18 Y CB -0.218 38.230 38.460 -0.019 0.000 0.981 18 Y HN 0.182 nan 8.280 nan 0.000 0.507 19 D N -0.075 120.405 120.400 0.132 0.000 2.104 19 D HA -0.204 4.436 4.640 0.000 0.000 0.194 19 D C 1.761 178.019 176.300 -0.071 0.000 0.994 19 D CA 1.578 55.600 54.000 0.036 0.000 0.830 19 D CB -0.535 40.319 40.800 0.089 0.000 0.959 19 D HN 0.400 nan 8.370 nan 0.000 0.452 20 N N 0.216 118.929 118.700 0.021 0.000 2.149 20 N HA -0.107 4.633 4.740 0.000 0.000 0.188 20 N C 1.954 177.512 175.510 0.079 0.000 1.019 20 N CA 0.554 53.682 53.050 0.129 0.000 0.857 20 N CB -0.388 38.205 38.487 0.176 0.000 0.997 20 N HN 0.139 nan 8.380 nan 0.000 0.426 21 V N 1.312 121.202 119.914 -0.040 0.000 2.407 21 V HA -0.097 4.023 4.120 0.000 0.000 0.245 21 V C 2.369 178.281 176.094 -0.304 0.000 1.041 21 V CA 1.180 63.401 62.300 -0.132 0.000 1.040 21 V CB -0.410 31.323 31.823 -0.149 0.000 0.671 21 V HN 0.319 nan 8.190 nan 0.000 0.455 22 E N 0.538 120.497 120.200 -0.401 0.000 2.110 22 E HA -0.243 4.107 4.350 0.000 0.000 0.193 22 E C 1.971 178.360 176.600 -0.351 0.000 0.988 22 E CA 1.212 57.370 56.400 -0.403 0.000 0.804 22 E CB -0.066 29.356 29.700 -0.463 0.000 0.745 22 E HN 0.555 nan 8.360 nan 0.000 0.458 23 N N 0.799 119.221 118.700 -0.463 0.000 2.289 23 N HA -0.154 4.586 4.740 0.000 0.000 0.184 23 N C 1.850 177.001 175.510 -0.599 0.000 1.016 23 N CA 0.556 53.183 53.050 -0.705 0.000 0.872 23 N CB -0.169 37.426 38.487 -1.487 0.000 0.973 23 N HN 0.208 nan 8.380 nan 0.000 0.433 24 L N 1.157 122.115 121.223 -0.441 0.000 2.131 24 L HA 0.019 4.359 4.340 0.000 0.000 0.206 24 L C 2.292 179.018 176.870 -0.239 0.000 1.087 24 L CA 1.291 55.959 54.840 -0.287 0.000 0.767 24 L CB -0.346 41.378 42.059 -0.558 0.000 0.917 24 L HN -0.111 nan 8.230 nan 0.000 0.441 25 R N -0.212 120.139 120.500 -0.247 0.000 2.120 25 R HA -0.106 4.234 4.340 0.000 0.000 0.234 25 R C 2.336 178.556 176.300 -0.134 0.000 1.123 25 R CA 1.529 57.525 56.100 -0.174 0.000 0.975 25 R CB -0.323 29.872 30.300 -0.173 0.000 0.866 25 R HN 0.316 nan 8.270 nan 0.000 0.446 26 R N -0.513 119.894 120.500 -0.155 0.000 2.057 26 R HA -0.072 4.268 4.340 0.000 0.000 0.229 26 R C 2.193 178.445 176.300 -0.080 0.000 1.136 26 R CA 1.454 57.486 56.100 -0.113 0.000 0.952 26 R CB -0.591 29.628 30.300 -0.134 0.000 0.848 26 R HN 0.219 nan 8.270 nan 0.000 0.430 27 L N 1.402 122.577 121.223 -0.079 0.000 2.042 27 L HA -0.069 4.271 4.340 0.000 0.000 0.210 27 L C 0.685 177.540 176.870 -0.025 0.000 1.076 27 L CA 1.582 56.407 54.840 -0.024 0.000 0.749 27 L CB -0.245 41.837 42.059 0.038 0.000 0.893 27 L HN -0.001 nan 8.230 nan 0.000 0.432 28 L N 0.152 121.347 121.223 -0.047 0.000 2.453 28 L HA 0.267 4.607 4.340 0.000 0.000 0.261 28 L C -1.869 174.980 176.870 -0.034 0.000 1.179 28 L CA -2.010 52.809 54.840 -0.035 0.000 0.813 28 L CB -0.195 41.834 42.059 -0.050 0.000 1.110 28 L HN -0.029 nan 8.230 nan 0.000 0.466 29 P HA 0.001 nan 4.420 nan 0.000 0.271 29 P C 0.043 177.319 177.300 -0.040 0.000 1.218 29 P CA -0.195 62.889 63.100 -0.027 0.000 0.780 29 P CB 0.573 32.260 31.700 -0.022 0.000 0.901 30 D N 1.427 121.806 120.400 -0.035 0.000 2.221 30 D HA -0.177 4.463 4.640 0.000 0.000 0.204 30 D C 0.968 177.237 176.300 -0.051 0.000 0.982 30 D CA 1.178 55.157 54.000 -0.034 0.000 0.857 30 D CB -0.059 40.729 40.800 -0.020 0.000 0.934 30 D HN 0.482 nan 8.370 nan 0.000 0.475 31 D N -0.923 119.436 120.400 -0.068 0.000 2.363 31 D HA -0.069 4.571 4.640 0.000 0.000 0.220 31 D C 0.091 176.241 176.300 -0.251 0.000 0.994 31 D CA 0.241 54.170 54.000 -0.118 0.000 0.890 31 D CB -0.355 40.403 40.800 -0.071 0.000 0.906 31 D HN -0.017 nan 8.370 nan 0.000 0.530 32 T N 2.008 116.453 114.554 -0.182 0.000 2.733 32 T HA 0.158 4.508 4.350 0.000 0.000 0.294 32 T C -0.011 174.591 174.700 -0.164 0.000 0.956 32 T CA -0.587 61.402 62.100 -0.185 0.000 0.987 32 T CB 0.913 69.752 68.868 -0.048 0.000 0.920 32 T HN 0.134 nan 8.240 nan 0.000 0.470 33 H N 2.348 121.425 119.070 0.012 0.000 2.607 33 H HA 0.399 4.955 4.556 0.000 0.000 0.367 33 H C 0.152 175.460 175.328 -0.033 0.000 1.181 33 H CA -0.692 55.344 56.048 -0.019 0.000 1.402 33 H CB 0.876 30.623 29.762 -0.024 0.000 1.474 33 H HN 0.474 nan 8.280 nan 0.000 0.596 34 I N 2.265 122.884 120.570 0.083 0.000 2.355 34 I HA 0.173 4.343 4.170 0.000 0.000 0.288 34 I C 0.263 176.378 176.117 -0.003 0.000 0.999 34 I CA -0.308 60.995 61.300 0.006 0.000 1.163 34 I CB 1.269 39.229 38.000 -0.066 0.000 1.316 34 I HN 0.265 nan 8.210 nan 0.000 0.454 35 M N 6.615 126.213 119.600 -0.004 0.000 2.061 35 M HA 0.570 5.050 4.480 0.000 0.000 0.346 35 M C -0.366 175.939 176.300 0.008 0.000 1.112 35 M CA -0.421 54.854 55.300 -0.043 0.000 1.021 35 M CB 0.905 33.434 32.600 -0.119 0.000 1.530 35 M HN 0.700 nan 8.290 nan 0.000 0.437 36 A N 4.821 127.638 122.820 -0.005 0.000 2.362 36 A HA 0.477 4.797 4.320 0.000 0.000 0.276 36 A C -0.451 177.120 177.584 -0.022 0.000 1.153 36 A CA -0.606 51.433 52.037 0.004 0.000 0.813 36 A CB 0.423 19.406 19.000 -0.029 0.000 1.081 36 A HN 0.864 nan 8.150 nan 0.000 0.507 37 V N 4.606 124.507 119.914 -0.021 0.000 2.350 37 V HA 0.521 4.641 4.120 0.000 0.000 0.276 37 V C 0.229 176.341 176.094 0.031 0.000 1.028 37 V CA 0.047 62.356 62.300 0.015 0.000 0.860 37 V CB 1.071 32.941 31.823 0.077 0.000 0.990 37 V HN 1.208 nan 8.190 nan 0.000 0.453 38 V N 4.212 124.169 119.914 0.073 0.000 2.933 38 V HA 0.395 4.515 4.120 0.000 0.000 0.374 38 V C 0.710 176.904 176.094 0.166 0.000 1.321 38 V CA -0.469 61.912 62.300 0.134 0.000 1.290 38 V CB -0.904 30.968 31.823 0.081 0.000 1.346 38 V HN 0.951 nan 8.190 nan 0.000 0.560 39 K N 0.838 121.370 120.400 0.220 0.000 2.187 39 K HA 0.589 4.909 4.320 0.000 0.000 0.247 39 K C 0.726 177.439 176.600 0.189 0.000 1.019 39 K CA 0.311 56.689 56.287 0.152 0.000 0.893 39 K CB 0.566 33.150 32.500 0.141 0.000 1.025 39 K HN 1.224 nan 8.250 nan 0.000 0.500 40 A N 1.299 124.173 122.820 0.091 0.000 2.791 40 A HA -0.248 4.072 4.320 0.000 0.000 0.292 40 A C 0.397 178.046 177.584 0.108 0.000 1.487 40 A CA 1.191 53.278 52.037 0.082 0.000 0.760 40 A CB -2.463 16.543 19.000 0.010 0.000 1.031 40 A HN 1.091 nan 8.150 nan 0.000 0.503 41 N N -2.480 116.280 118.700 0.100 0.000 2.738 41 N HA 0.072 4.812 4.740 0.000 0.000 0.249 41 N C 0.381 176.003 175.510 0.187 0.000 1.047 41 N CA 2.385 55.511 53.050 0.126 0.000 0.707 41 N CB -1.657 36.908 38.487 0.130 0.000 0.937 41 N HN 2.408 nan 8.380 nan 0.000 0.545 42 A N 0.170 123.116 122.820 0.209 0.000 2.648 42 A HA -0.183 4.137 4.320 0.000 0.000 0.297 42 A C 0.597 178.269 177.584 0.147 0.000 1.467 42 A CA 1.069 53.260 52.037 0.257 0.000 0.731 42 A CB -2.370 16.812 19.000 0.304 0.000 1.085 42 A HN 1.343 nan 8.150 nan 0.000 0.437 43 Y N -2.640 117.573 120.300 -0.145 0.000 3.225 43 Y HA -0.135 4.415 4.550 0.000 0.000 0.211 43 Y C 1.957 177.802 175.900 -0.091 0.000 1.223 43 Y CA 1.970 59.919 58.100 -0.251 0.000 1.284 43 Y CB -1.823 36.191 38.460 -0.743 0.000 1.367 43 Y HN 2.436 nan 8.280 nan 0.000 0.566 44 G N -1.586 107.284 108.800 0.116 0.000 2.162 44 G HA2 -0.410 3.550 3.960 0.000 0.000 0.260 44 G HA3 -0.410 3.550 3.960 0.000 0.000 0.260 44 G C 0.592 175.559 174.900 0.111 0.000 0.976 44 G CA 0.736 45.863 45.100 0.045 0.000 0.655 44 G HN 0.647 nan 8.290 nan 0.000 0.533 45 H N -0.181 118.967 119.070 0.131 0.000 2.595 45 H HA 0.460 5.016 4.556 0.000 0.000 0.265 45 H C 1.575 177.161 175.328 0.429 0.000 0.953 45 H CA 1.302 57.543 56.048 0.321 0.000 1.197 45 H CB 0.862 30.830 29.762 0.343 0.000 1.438 45 H HN 1.432 nan 8.280 nan 0.000 0.531 46 G N 1.660 110.727 108.800 0.446 0.000 2.992 46 G HA2 -0.179 3.781 3.960 0.000 0.000 0.677 46 G HA3 -0.179 3.781 3.960 0.000 0.000 0.677 46 G C 0.322 175.363 174.900 0.236 0.000 1.191 46 G CA -0.006 45.338 45.100 0.407 0.000 1.178 46 G HN 0.323 nan 8.290 nan 0.000 0.506 47 D N 1.230 121.726 120.400 0.159 0.000 2.127 47 D HA -0.215 4.426 4.640 0.000 0.000 0.190 47 D C 2.257 178.578 176.300 0.034 0.000 1.000 47 D CA 2.079 56.136 54.000 0.095 0.000 0.839 47 D CB -0.473 40.361 40.800 0.058 0.000 0.955 47 D HN 1.003 nan 8.370 nan 0.000 0.446 48 V N -0.061 119.848 119.914 -0.009 0.000 2.548 48 V HA -0.218 3.902 4.120 0.000 0.000 0.249 48 V C 2.291 178.324 176.094 -0.101 0.000 1.055 48 V CA 1.895 64.164 62.300 -0.051 0.000 1.065 48 V CB -0.395 31.393 31.823 -0.059 0.000 0.681 48 V HN 0.062 nan 8.190 nan 0.000 0.462 49 Q N -0.250 119.434 119.800 -0.192 0.000 2.050 49 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 49 Q C 2.140 178.076 176.000 -0.107 0.000 0.980 49 Q CA 2.270 57.888 55.803 -0.308 0.000 0.840 49 Q CB -0.613 27.602 28.738 -0.871 0.000 0.898 49 Q HN 0.559 nan 8.270 nan 0.000 0.424 50 V N 0.576 120.494 119.914 0.007 0.000 2.358 50 V HA -0.230 3.890 4.120 0.000 0.000 0.246 50 V C 2.123 178.218 176.094 0.002 0.000 1.047 50 V CA 1.585 63.920 62.300 0.058 0.000 1.035 50 V CB -1.099 30.819 31.823 0.158 0.000 0.658 50 V HN 0.420 nan 8.190 nan 0.000 0.452 51 A N 0.135 122.953 122.820 -0.004 0.000 1.883 51 A HA -0.255 4.065 4.320 0.000 0.000 0.217 51 A C 2.379 179.947 177.584 -0.026 0.000 1.186 51 A CA 2.011 54.035 52.037 -0.021 0.000 0.624 51 A CB -0.538 18.448 19.000 -0.022 0.000 0.822 51 A HN 0.490 nan 8.150 nan 0.000 0.444 52 R N -1.033 119.447 120.500 -0.033 0.000 2.083 52 R HA -0.112 4.228 4.340 0.000 0.000 0.237 52 R C 2.340 178.640 176.300 0.001 0.000 1.137 52 R CA 1.958 58.042 56.100 -0.026 0.000 0.951 52 R CB -0.828 29.446 30.300 -0.045 0.000 0.851 52 R HN 0.577 nan 8.270 nan 0.000 0.434 53 T N 0.783 115.342 114.554 0.008 0.000 2.708 53 T HA -0.123 4.227 4.350 0.000 0.000 0.266 53 T C 1.959 176.690 174.700 0.053 0.000 1.037 53 T CA 1.374 63.510 62.100 0.060 0.000 1.146 53 T CB -0.273 68.634 68.868 0.066 0.000 0.865 53 T HN 0.382 nan 8.240 nan 0.000 0.435 54 A N 1.353 124.168 122.820 -0.008 0.000 1.902 54 A HA 0.002 4.322 4.320 0.000 0.000 0.217 54 A C 2.297 179.853 177.584 -0.048 0.000 1.181 54 A CA 1.237 53.243 52.037 -0.051 0.000 0.623 54 A CB -0.926 18.036 19.000 -0.064 0.000 0.818 54 A HN 0.481 nan 8.150 nan 0.000 0.443 55 L N -0.822 120.386 121.223 -0.025 0.000 2.191 55 L HA -0.193 4.148 4.340 0.000 0.000 0.212 55 L C 2.561 179.431 176.870 0.000 0.000 1.103 55 L CA 1.386 56.212 54.840 -0.023 0.000 0.769 55 L CB -0.470 41.577 42.059 -0.021 0.000 0.908 55 L HN 0.488 nan 8.230 nan 0.000 0.438 56 E N 0.073 120.300 120.200 0.045 0.000 2.072 56 E HA -0.162 4.188 4.350 0.000 0.000 0.190 56 E C 2.203 178.885 176.600 0.137 0.000 0.982 56 E CA 1.053 57.530 56.400 0.128 0.000 0.803 56 E CB -0.059 29.779 29.700 0.231 0.000 0.755 56 E HN 0.481 nan 8.360 nan 0.000 0.453 57 A N -0.234 122.552 122.820 -0.057 0.000 2.167 57 A HA 0.121 4.441 4.320 0.000 0.000 0.214 57 A C 1.643 179.060 177.584 -0.279 0.000 1.151 57 A CA 1.276 53.020 52.037 -0.488 0.000 0.735 57 A CB 0.083 18.545 19.000 -0.895 0.000 0.802 57 A HN 0.393 nan 8.150 nan 0.000 0.467 58 G N -2.889 105.828 108.800 -0.139 0.000 2.613 58 G HA2 0.285 4.245 3.960 0.000 0.000 0.199 58 G HA3 0.285 4.245 3.960 0.000 0.000 0.199 58 G C 0.344 175.198 174.900 -0.078 0.000 0.991 58 G CA 0.021 45.059 45.100 -0.103 0.000 0.756 58 G HN 1.228 nan 8.290 nan 0.000 0.515 59 A N 0.685 123.458 122.820 -0.078 0.000 2.386 59 A HA 0.732 5.052 4.320 0.000 0.000 0.248 59 A C 1.422 178.975 177.584 -0.051 0.000 1.082 59 A CA 1.150 53.152 52.037 -0.058 0.000 0.789 59 A CB 0.694 19.662 19.000 -0.054 0.000 1.025 59 A HN 1.440 nan 8.150 nan 0.000 0.490 60 S N 0.652 116.318 115.700 -0.058 0.000 2.593 60 S HA 0.290 4.760 4.470 0.000 0.000 0.235 60 S C 0.657 175.194 174.600 -0.104 0.000 1.059 60 S CA -0.350 57.799 58.200 -0.085 0.000 0.953 60 S CB 0.235 63.361 63.200 -0.122 0.000 0.897 60 S HN 0.733 nan 8.310 nan 0.000 0.507 61 R N 0.044 120.484 120.500 -0.099 0.000 2.888 61 R HA 0.765 5.105 4.340 0.000 0.000 0.264 61 R C -1.601 174.644 176.300 -0.093 0.000 1.045 61 R CA -0.813 55.220 56.100 -0.112 0.000 0.962 61 R CB 1.425 31.637 30.300 -0.147 0.000 1.210 61 R HN 0.136 nan 8.270 nan 0.000 0.479 62 L N 0.354 121.517 121.223 -0.099 0.000 2.371 62 L HA 0.795 5.135 4.340 0.000 0.000 0.262 62 L C -0.743 176.068 176.870 -0.098 0.000 1.006 62 L CA -0.987 53.805 54.840 -0.080 0.000 0.818 62 L CB 2.239 44.259 42.059 -0.064 0.000 1.354 62 L HN 0.717 nan 8.230 nan 0.000 0.415 63 A N 1.762 124.538 122.820 -0.073 0.000 2.401 63 A HA 0.911 5.231 4.320 0.000 0.000 0.310 63 A C -1.304 176.260 177.584 -0.034 0.000 1.075 63 A CA -0.561 51.429 52.037 -0.078 0.000 0.746 63 A CB 2.138 21.090 19.000 -0.080 0.000 1.277 63 A HN 0.399 nan 8.150 nan 0.000 0.425 64 V N 0.383 120.271 119.914 -0.042 0.000 3.159 64 V HA 0.634 4.754 4.120 0.000 0.000 0.308 64 V C 1.042 177.127 176.094 -0.016 0.000 1.190 64 V CA 0.268 62.544 62.300 -0.041 0.000 1.037 64 V CB 2.174 33.939 31.823 -0.096 0.000 1.060 64 V HN 1.381 nan 8.190 nan 0.000 0.437 65 A N 2.676 125.490 122.820 -0.010 0.000 1.878 65 A HA 0.360 4.680 4.320 0.000 0.000 0.213 65 A C 0.410 178.134 177.584 0.234 0.000 1.192 65 A CA 1.515 53.625 52.037 0.121 0.000 0.619 65 A CB -0.091 19.050 19.000 0.235 0.000 0.837 65 A HN 1.038 nan 8.150 nan 0.000 0.446 66 F N -5.311 114.656 119.950 0.029 0.000 2.664 66 F HA 0.633 5.160 4.527 0.000 0.000 0.317 66 F C 0.324 176.141 175.800 0.029 0.000 1.108 66 F CA -1.360 56.660 58.000 0.034 0.000 0.957 66 F CB 0.474 39.496 39.000 0.037 0.000 1.365 66 F HN -0.078 nan 8.300 nan 0.000 0.475 67 L N 1.595 122.938 121.223 0.199 0.000 2.021 67 L HA -0.175 4.165 4.340 0.000 0.000 0.215 67 L C 1.497 178.367 176.870 0.000 0.000 1.074 67 L CA 2.330 57.218 54.840 0.080 0.000 0.760 67 L CB -1.109 41.022 42.059 0.120 0.000 0.889 67 L HN 0.818 nan 8.230 nan 0.000 0.433 68 D N -0.757 119.685 120.400 0.070 0.000 2.133 68 D HA -0.231 4.409 4.640 0.000 0.000 0.195 68 D C 2.031 178.230 176.300 -0.167 0.000 0.997 68 D CA 1.722 55.723 54.000 0.001 0.000 0.840 68 D CB -0.150 40.748 40.800 0.163 0.000 0.947 68 D HN 0.539 nan 8.370 nan 0.000 0.452 69 E N 0.176 120.117 120.200 -0.432 0.000 2.110 69 E HA -0.131 4.219 4.350 0.000 0.000 0.193 69 E C 2.139 178.624 176.600 -0.192 0.000 0.988 69 E CA 0.927 57.108 56.400 -0.366 0.000 0.804 69 E CB -0.097 29.276 29.700 -0.544 0.000 0.745 69 E HN 0.313 nan 8.360 nan 0.000 0.458 70 A N 1.171 123.894 122.820 -0.161 0.000 1.897 70 A HA -0.106 4.214 4.320 0.000 0.000 0.215 70 A C 2.186 179.726 177.584 -0.074 0.000 1.181 70 A CA 0.815 52.793 52.037 -0.099 0.000 0.620 70 A CB -0.528 18.424 19.000 -0.080 0.000 0.821 70 A HN 0.107 nan 8.150 nan 0.000 0.443 71 L N -0.665 120.520 121.223 -0.063 0.000 2.083 71 L HA -0.181 4.159 4.340 0.000 0.000 0.209 71 L C 3.039 179.885 176.870 -0.040 0.000 1.083 71 L CA 0.992 55.806 54.840 -0.044 0.000 0.752 71 L CB -0.548 41.496 42.059 -0.025 0.000 0.899 71 L HN 0.430 nan 8.230 nan 0.000 0.433 72 A N 0.068 122.860 122.820 -0.046 0.000 1.972 72 A HA -0.138 4.182 4.320 0.000 0.000 0.219 72 A C 2.260 179.825 177.584 -0.033 0.000 1.169 72 A CA 1.303 53.320 52.037 -0.033 0.000 0.635 72 A CB -0.574 18.404 19.000 -0.036 0.000 0.810 72 A HN 0.364 nan 8.150 nan 0.000 0.446 73 L N -1.206 119.991 121.223 -0.044 0.000 2.093 73 L HA -0.127 4.213 4.340 0.000 0.000 0.208 73 L C 2.833 179.680 176.870 -0.038 0.000 1.085 73 L CA 0.749 55.565 54.840 -0.040 0.000 0.755 73 L CB -0.377 41.653 42.059 -0.048 0.000 0.904 73 L HN 0.264 nan 8.230 nan 0.000 0.435 74 R N 0.398 120.873 120.500 -0.041 0.000 2.075 74 R HA -0.134 4.206 4.340 0.000 0.000 0.232 74 R C 1.980 178.261 176.300 -0.031 0.000 1.126 74 R CA 1.201 57.278 56.100 -0.039 0.000 0.963 74 R CB -0.467 29.805 30.300 -0.045 0.000 0.858 74 R HN 0.481 nan 8.270 nan 0.000 0.435 75 E N 0.497 120.682 120.200 -0.026 0.000 2.265 75 E HA -0.139 4.211 4.350 0.000 0.000 0.196 75 E C 0.895 177.485 176.600 -0.016 0.000 0.996 75 E CA 0.890 57.280 56.400 -0.018 0.000 0.832 75 E CB 0.065 29.758 29.700 -0.012 0.000 0.756 75 E HN 0.267 nan 8.360 nan 0.000 0.491 76 K N -0.507 119.882 120.400 -0.019 0.000 2.446 76 K HA 0.153 4.473 4.320 0.000 0.000 0.203 76 K C 0.611 177.196 176.600 -0.024 0.000 1.027 76 K CA 0.350 56.626 56.287 -0.020 0.000 1.166 76 K CB 1.023 33.510 32.500 -0.021 0.000 0.869 76 K HN 0.164 nan 8.250 nan 0.000 0.504 77 G N 1.377 110.163 108.800 -0.024 0.000 2.141 77 G HA2 -0.205 3.755 3.960 0.000 0.000 0.242 77 G HA3 -0.205 3.755 3.960 0.000 0.000 0.242 77 G C 0.026 174.910 174.900 -0.028 0.000 0.982 77 G CA -0.493 44.592 45.100 -0.024 0.000 0.662 77 G HN 0.196 nan 8.290 nan 0.000 0.527 78 I N 1.569 122.119 120.570 -0.032 0.000 2.416 78 I HA 0.221 4.391 4.170 0.000 0.000 0.288 78 I C 1.404 177.498 176.117 -0.037 0.000 1.051 78 I CA 0.383 61.662 61.300 -0.035 0.000 1.375 78 I CB 1.030 39.007 38.000 -0.039 0.000 1.407 78 I HN 0.590 nan 8.210 nan 0.000 0.516 79 E N 4.762 124.940 120.200 -0.036 0.000 2.498 79 E HA 0.298 4.648 4.350 0.000 0.000 0.203 79 E C 0.500 177.074 176.600 -0.043 0.000 1.013 79 E CA -0.356 56.022 56.400 -0.037 0.000 0.927 79 E CB 0.622 30.305 29.700 -0.029 0.000 1.012 79 E HN 0.575 nan 8.360 nan 0.000 0.482 80 A N 2.474 125.265 122.820 -0.048 0.000 2.386 80 A HA 0.353 4.673 4.320 0.000 0.000 0.246 80 A C -2.298 175.244 177.584 -0.070 0.000 1.089 80 A CA -1.149 50.853 52.037 -0.059 0.000 0.790 80 A CB -0.173 18.791 19.000 -0.060 0.000 1.042 80 A HN 0.063 nan 8.150 nan 0.000 0.497 81 P HA 0.402 nan 4.420 nan 0.000 0.271 81 P C -0.941 176.299 177.300 -0.100 0.000 1.216 81 P CA 0.344 63.387 63.100 -0.095 0.000 0.776 81 P CB 0.456 32.085 31.700 -0.119 0.000 0.881 82 I N 2.327 122.838 120.570 -0.098 0.000 2.582 82 I HA 0.409 4.579 4.170 0.000 0.000 0.292 82 I C -0.746 175.295 176.117 -0.126 0.000 1.066 82 I CA -1.076 60.161 61.300 -0.105 0.000 1.053 82 I CB 2.041 39.990 38.000 -0.084 0.000 1.241 82 I HN 0.135 nan 8.210 nan 0.000 0.421 83 L N 6.902 128.028 121.223 -0.161 0.000 2.341 83 L HA 0.574 4.914 4.340 0.000 0.000 0.278 83 L C -0.909 175.884 176.870 -0.128 0.000 1.005 83 L CA -0.463 54.255 54.840 -0.204 0.000 0.818 83 L CB 1.874 43.700 42.059 -0.389 0.000 1.259 83 L HN 0.332 nan 8.230 nan 0.000 0.418 84 V N 7.130 126.999 119.914 -0.075 0.000 2.353 84 V HA 0.150 4.270 4.120 0.000 0.000 0.264 84 V C 1.296 177.407 176.094 0.029 0.000 1.049 84 V CA -0.142 62.151 62.300 -0.013 0.000 0.896 84 V CB 0.956 32.792 31.823 0.022 0.000 1.025 84 V HN 0.839 nan 8.190 nan 0.000 0.475 85 L N 4.118 125.364 121.223 0.039 0.000 2.201 85 L HA 0.087 4.427 4.340 0.000 0.000 0.212 85 L C 1.645 178.604 176.870 0.148 0.000 1.105 85 L CA 1.289 56.194 54.840 0.108 0.000 0.775 85 L CB -0.340 41.760 42.059 0.068 0.000 0.913 85 L HN 0.759 nan 8.230 nan 0.000 0.440 86 G N -0.922 107.956 108.800 0.130 0.000 2.702 86 G HA2 0.615 4.575 3.960 0.000 0.000 0.254 86 G HA3 0.615 4.575 3.960 0.000 0.000 0.254 86 G C -0.603 174.410 174.900 0.190 0.000 1.380 86 G CA 0.006 45.188 45.100 0.136 0.000 1.042 86 G HN 0.177 nan 8.290 nan 0.000 0.557 87 A N -0.821 122.126 122.820 0.211 0.000 2.332 87 A HA 0.676 4.996 4.320 0.000 0.000 0.258 87 A C 0.552 178.246 177.584 0.183 0.000 1.087 87 A CA 0.508 52.687 52.037 0.237 0.000 0.802 87 A CB 0.383 19.566 19.000 0.306 0.000 1.042 87 A HN 1.796 nan 8.150 nan 0.000 0.489 88 S N 0.515 116.330 115.700 0.191 0.000 2.685 88 S HA 0.701 5.171 4.470 0.000 0.000 0.282 88 S C -0.729 174.154 174.600 0.472 0.000 1.159 88 S CA -1.056 57.314 58.200 0.282 0.000 0.833 88 S CB 1.104 64.463 63.200 0.265 0.000 1.151 88 S HN 0.734 nan 8.310 nan 0.000 0.485 89 R N 1.075 121.779 120.500 0.339 0.000 2.357 89 R HA 0.377 4.717 4.340 0.000 0.000 0.296 89 R C -1.731 174.622 176.300 0.089 0.000 1.052 89 R CA -2.139 54.095 56.100 0.223 0.000 0.988 89 R CB 0.496 30.852 30.300 0.094 0.000 1.025 89 R HN 0.508 nan 8.270 nan 0.000 0.469 90 P HA -0.194 nan 4.420 nan 0.000 0.218 90 P C 0.900 177.984 177.300 -0.361 0.000 1.149 90 P CA 1.283 63.847 63.100 -0.892 0.000 0.817 90 P CB 0.158 31.197 31.700 -1.101 0.000 0.785 91 A N 0.387 123.096 122.820 -0.185 0.000 2.019 91 A HA -0.164 4.157 4.320 0.000 0.000 0.219 91 A C 1.673 179.231 177.584 -0.042 0.000 1.164 91 A CA 1.705 53.692 52.037 -0.083 0.000 0.644 91 A CB -1.101 17.873 19.000 -0.044 0.000 0.805 91 A HN 0.083 nan 8.150 nan 0.000 0.449 92 D N -0.314 120.075 120.400 -0.017 0.000 2.328 92 D HA 0.288 4.928 4.640 0.000 0.000 0.226 92 D C 1.783 178.073 176.300 -0.017 0.000 1.066 92 D CA 0.756 54.762 54.000 0.010 0.000 0.861 92 D CB 0.027 40.863 40.800 0.060 0.000 0.912 92 D HN 0.429 nan 8.370 nan 0.000 0.521 93 A N 0.941 123.724 122.820 -0.061 0.000 1.933 93 A HA -0.078 4.242 4.320 0.000 0.000 0.218 93 A C 2.288 179.655 177.584 -0.361 0.000 1.175 93 A CA 1.728 53.681 52.037 -0.141 0.000 0.628 93 A CB -0.340 18.576 19.000 -0.141 0.000 0.814 93 A HN 0.254 nan 8.150 nan 0.000 0.444 94 A N -0.665 121.955 122.820 -0.333 0.000 1.930 94 A HA 0.040 4.360 4.320 0.000 0.000 0.217 94 A C 2.077 179.585 177.584 -0.127 0.000 1.175 94 A CA 1.629 53.486 52.037 -0.300 0.000 0.627 94 A CB -0.467 18.545 19.000 0.019 0.000 0.815 94 A HN 0.673 nan 8.150 nan 0.000 0.443 95 L N -0.413 120.757 121.223 -0.089 0.000 2.109 95 L HA 0.099 4.439 4.340 0.000 0.000 0.207 95 L C 2.552 179.362 176.870 -0.100 0.000 1.086 95 L CA 1.987 56.787 54.840 -0.068 0.000 0.760 95 L CB -0.910 41.130 42.059 -0.030 0.000 0.910 95 L HN 0.302 nan 8.230 nan 0.000 0.437 96 A N -0.275 122.484 122.820 -0.103 0.000 1.902 96 A HA -0.054 4.266 4.320 0.000 0.000 0.217 96 A C 2.441 179.941 177.584 -0.139 0.000 1.181 96 A CA 1.720 53.695 52.037 -0.103 0.000 0.623 96 A CB -1.142 17.808 19.000 -0.083 0.000 0.818 96 A HN 0.548 nan 8.150 nan 0.000 0.443 97 A N -1.073 121.639 122.820 -0.179 0.000 1.969 97 A HA -0.172 4.148 4.320 0.000 0.000 0.218 97 A C 2.138 179.589 177.584 -0.222 0.000 1.169 97 A CA 1.814 53.770 52.037 -0.134 0.000 0.635 97 A CB -0.465 18.480 19.000 -0.093 0.000 0.810 97 A HN 0.625 nan 8.150 nan 0.000 0.445 98 Q N -0.980 118.622 119.800 -0.330 0.000 2.123 98 Q HA -0.110 4.231 4.340 0.000 0.000 0.199 98 Q C 1.511 177.248 176.000 -0.438 0.000 0.966 98 Q CA 1.248 56.649 55.803 -0.670 0.000 0.845 98 Q CB 0.031 28.522 28.738 -0.413 0.000 0.907 98 Q HN 0.568 nan 8.270 nan 0.000 0.439 99 Q N 0.086 119.742 119.800 -0.240 0.000 2.365 99 Q HA 0.089 4.429 4.340 0.000 0.000 0.203 99 Q C -0.442 175.486 176.000 -0.120 0.000 0.929 99 Q CA 0.147 55.855 55.803 -0.159 0.000 0.948 99 Q CB 0.459 29.133 28.738 -0.107 0.000 1.043 99 Q HN 0.317 nan 8.270 nan 0.000 0.505 100 R N 0.326 120.755 120.500 -0.118 0.000 3.336 100 R HA -0.166 4.174 4.340 0.000 0.000 0.260 100 R C -0.672 175.608 176.300 -0.034 0.000 1.032 100 R CA 0.341 56.415 56.100 -0.043 0.000 0.693 100 R CB -2.181 28.099 30.300 -0.034 0.000 1.134 100 R HN 0.229 nan 8.270 nan 0.000 0.433 101 I N 0.750 121.290 120.570 -0.050 0.000 2.339 101 I HA 0.387 4.557 4.170 0.000 0.000 0.290 101 I C 0.891 176.978 176.117 -0.051 0.000 0.994 101 I CA -0.591 60.676 61.300 -0.055 0.000 1.191 101 I CB 1.666 39.629 38.000 -0.061 0.000 1.343 101 I HN 0.210 nan 8.210 nan 0.000 0.458 102 A N 7.820 130.618 122.820 -0.038 0.000 2.388 102 A HA 0.704 5.024 4.320 0.000 0.000 0.257 102 A C -0.398 177.158 177.584 -0.046 0.000 1.095 102 A CA -0.188 51.840 52.037 -0.015 0.000 0.791 102 A CB 0.414 19.445 19.000 0.052 0.000 1.029 102 A HN 0.703 nan 8.150 nan 0.000 0.489 103 L N 1.015 122.205 121.223 -0.056 0.000 2.330 103 L HA 0.476 4.816 4.340 0.000 0.000 0.271 103 L C 0.302 177.260 176.870 0.146 0.000 1.013 103 L CA -0.654 54.188 54.840 0.005 0.000 0.816 103 L CB 2.117 44.157 42.059 -0.032 0.000 1.287 103 L HN 0.640 nan 8.230 nan 0.000 0.435 104 T N 1.476 116.098 114.554 0.113 0.000 2.845 104 T HA 0.443 4.793 4.350 0.000 0.000 0.288 104 T C -0.699 173.984 174.700 -0.028 0.000 0.980 104 T CA -0.209 62.017 62.100 0.209 0.000 1.071 104 T CB 1.724 70.769 68.868 0.296 0.000 0.941 104 T HN 0.297 nan 8.240 nan 0.000 0.487 105 V N 5.434 125.320 119.914 -0.048 0.000 2.709 105 V HA 0.707 4.827 4.120 0.000 0.000 0.308 105 V C -1.017 174.956 176.094 -0.202 0.000 1.062 105 V CA -0.764 61.266 62.300 -0.449 0.000 0.901 105 V CB 1.476 32.957 31.823 -0.571 0.000 1.003 105 V HN 0.935 nan 8.190 nan 0.000 0.425 106 F N 4.259 124.065 119.950 -0.240 0.000 2.974 106 F HA 0.573 5.101 4.527 0.000 0.000 0.357 106 F C 0.303 176.046 175.800 -0.095 0.000 1.114 106 F CA -0.778 57.132 58.000 -0.150 0.000 1.099 106 F CB 0.129 39.042 39.000 -0.145 0.000 1.205 106 F HN 0.422 nan 8.300 nan 0.000 0.535 107 R N 0.374 120.700 120.500 -0.289 0.000 2.698 107 R HA 0.512 4.852 4.340 0.000 0.000 0.275 107 R C 0.291 176.553 176.300 -0.063 0.000 1.001 107 R CA -0.024 56.022 56.100 -0.090 0.000 0.896 107 R CB 1.617 31.907 30.300 -0.017 0.000 1.218 107 R HN 0.060 nan 8.270 nan 0.000 0.462 108 S N 0.280 115.977 115.700 -0.006 0.000 2.406 108 S HA -0.180 4.290 4.470 0.000 0.000 0.228 108 S C 1.202 175.831 174.600 0.049 0.000 1.020 108 S CA 1.366 59.575 58.200 0.014 0.000 0.965 108 S CB -0.388 62.819 63.200 0.012 0.000 0.798 108 S HN 0.792 nan 8.310 nan 0.000 0.488 109 D N 0.090 120.521 120.400 0.052 0.000 2.263 109 D HA -0.159 4.482 4.640 0.000 0.000 0.208 109 D C 1.425 177.769 176.300 0.074 0.000 0.971 109 D CA 0.555 54.586 54.000 0.053 0.000 0.867 109 D CB -0.906 39.921 40.800 0.045 0.000 0.929 109 D HN 0.672 nan 8.370 nan 0.000 0.492 110 W N 0.873 122.104 121.300 -0.114 0.000 2.407 110 W HA 0.102 4.762 4.660 0.000 0.000 0.305 110 W C 1.975 178.431 176.519 -0.105 0.000 1.196 110 W CA 0.922 58.184 57.345 -0.137 0.000 1.311 110 W CB -0.169 29.135 29.460 -0.260 0.000 1.135 110 W HN -0.083 nan 8.180 nan 0.000 0.514 111 L N 0.388 121.763 121.223 0.253 0.000 2.141 111 L HA -0.176 4.164 4.340 0.000 0.000 0.209 111 L C 2.367 179.317 176.870 0.133 0.000 1.094 111 L CA 1.479 56.422 54.840 0.172 0.000 0.763 111 L CB -0.766 41.343 42.059 0.083 0.000 0.908 111 L HN 0.031 nan 8.230 nan 0.000 0.437 112 E N 0.020 120.266 120.200 0.077 0.000 2.038 112 E HA -0.297 4.054 4.350 0.000 0.000 0.195 112 E C 2.087 178.703 176.600 0.027 0.000 1.000 112 E CA 1.503 57.937 56.400 0.057 0.000 0.803 112 E CB -0.034 29.684 29.700 0.030 0.000 0.750 112 E HN 0.425 nan 8.360 nan 0.000 0.448 113 E N -0.250 119.923 120.200 -0.045 0.000 2.153 113 E HA -0.169 4.181 4.350 0.000 0.000 0.194 113 E C 1.799 178.317 176.600 -0.136 0.000 0.988 113 E CA 0.859 57.192 56.400 -0.112 0.000 0.811 113 E CB 0.033 29.613 29.700 -0.202 0.000 0.746 113 E HN 0.232 nan 8.360 nan 0.000 0.466 114 A N -0.161 122.560 122.820 -0.167 0.000 2.021 114 A HA -0.008 4.312 4.320 0.000 0.000 0.216 114 A C 2.191 179.931 177.584 0.259 0.000 1.163 114 A CA 0.786 52.773 52.037 -0.083 0.000 0.676 114 A CB 0.008 18.824 19.000 -0.306 0.000 0.818 114 A HN 0.142 nan 8.150 nan 0.000 0.453 115 S N 0.335 116.220 115.700 0.308 0.000 2.402 115 S HA -0.027 4.443 4.470 0.000 0.000 0.229 115 S C 2.120 176.849 174.600 0.216 0.000 1.021 115 S CA 1.067 59.435 58.200 0.280 0.000 0.974 115 S CB -0.279 63.075 63.200 0.256 0.000 0.800 115 S HN 0.754 nan 8.310 nan 0.000 0.484 116 A N 0.509 123.407 122.820 0.130 0.000 2.119 116 A HA 0.233 4.553 4.320 0.000 0.000 0.217 116 A C 1.745 179.378 177.584 0.082 0.000 1.153 116 A CA 0.724 52.807 52.037 0.078 0.000 0.692 116 A CB -0.277 18.745 19.000 0.036 0.000 0.799 116 A HN 0.476 nan 8.150 nan 0.000 0.458 117 L N -2.522 118.770 121.223 0.115 0.000 2.731 117 L HA 0.307 4.647 4.340 0.000 0.000 0.240 117 L C 0.031 177.040 176.870 0.232 0.000 1.120 117 L CA -0.099 54.812 54.840 0.118 0.000 0.913 117 L CB 0.365 42.458 42.059 0.057 0.000 1.213 117 L HN 0.414 nan 8.230 nan 0.000 0.515 118 Y N -0.625 119.749 120.300 0.122 0.000 2.477 118 Y HA 0.527 5.077 4.550 0.000 0.000 0.347 118 Y C -0.488 175.551 175.900 0.233 0.000 0.981 118 Y CA -1.306 56.887 58.100 0.156 0.000 1.033 118 Y CB 2.203 40.779 38.460 0.193 0.000 1.245 118 Y HN -0.258 nan 8.280 nan 0.000 0.455 119 S N 4.000 119.417 115.700 -0.471 0.000 2.708 119 S HA 0.525 4.995 4.470 0.000 0.000 0.141 119 S C -0.300 173.929 174.600 -0.618 0.000 1.349 119 S CA -0.251 57.746 58.200 -0.338 0.000 1.206 119 S CB 0.007 63.122 63.200 -0.142 0.000 1.603 119 S HN 1.447 nan 8.310 nan 0.000 0.415 120 G N 3.696 111.756 108.800 -1.233 0.000 2.855 120 G HA2 -0.173 3.787 3.960 0.000 0.000 0.352 120 G HA3 -0.173 3.787 3.960 0.000 0.000 0.352 120 G C -1.935 172.569 174.900 -0.659 0.000 1.415 120 G CA -0.142 44.194 45.100 -1.273 0.000 0.871 120 G HN 0.364 nan 8.290 nan 0.000 0.543 121 P HA 0.230 nan 4.420 nan 0.000 0.252 121 P C 0.442 177.419 177.300 -0.539 0.000 1.218 121 P CA 0.259 62.931 63.100 -0.712 0.000 0.807 121 P CB 0.211 31.553 31.700 -0.597 0.000 1.072 122 F N 3.671 123.606 119.950 -0.024 0.000 2.471 122 F HA 0.299 4.826 4.527 0.000 0.000 0.353 122 F C -1.544 174.364 175.800 0.179 0.000 1.113 122 F CA -2.679 55.380 58.000 0.099 0.000 1.262 122 F CB -0.548 38.526 39.000 0.122 0.000 1.146 122 F HN -0.083 nan 8.300 nan 0.000 0.578 123 P HA 0.359 nan 4.420 nan 0.000 0.282 123 P C -0.757 176.525 177.300 -0.030 0.000 1.249 123 P CA -0.178 63.031 63.100 0.182 0.000 0.806 123 P CB 1.509 33.235 31.700 0.043 0.000 0.984 124 I N 2.788 123.304 120.570 -0.090 0.000 2.378 124 I HA 0.290 4.460 4.170 0.000 0.000 0.291 124 I C 0.367 176.097 176.117 -0.645 0.000 0.992 124 I CA -0.791 60.276 61.300 -0.388 0.000 1.154 124 I CB 0.695 38.366 38.000 -0.548 0.000 1.315 124 I HN 0.328 nan 8.210 nan 0.000 0.448 125 H N 5.661 124.542 119.070 -0.315 0.000 2.562 125 H HA 0.455 5.011 4.556 0.000 0.000 0.314 125 H C -1.001 174.146 175.328 -0.301 0.000 1.079 125 H CA -0.019 55.916 56.048 -0.188 0.000 1.349 125 H CB 0.781 30.530 29.762 -0.021 0.000 1.432 125 H HN 0.320 nan 8.280 nan 0.000 0.479 126 F N 1.579 121.611 119.950 0.138 0.000 2.492 126 F HA 0.317 4.844 4.527 0.000 0.000 0.327 126 F C 0.434 176.296 175.800 0.103 0.000 1.079 126 F CA -0.537 57.516 58.000 0.089 0.000 0.967 126 F CB 1.295 40.274 39.000 -0.036 0.000 1.169 126 F HN 0.518 nan 8.300 nan 0.000 0.472 127 H N 3.334 122.587 119.070 0.305 0.000 2.727 127 H HA 0.290 4.846 4.556 0.000 0.000 0.330 127 H C -0.716 174.781 175.328 0.282 0.000 0.986 127 H CA -0.810 55.415 56.048 0.295 0.000 1.251 127 H CB 2.257 32.200 29.762 0.301 0.000 1.493 127 H HN 0.437 nan 8.280 nan 0.000 0.515 131 D N 1.506 121.832 120.400 -0.123 0.000 2.365 131 D HA 0.293 4.933 4.640 0.000 0.000 0.237 131 D C 0.648 176.901 176.300 -0.078 0.000 1.190 131 D CA 0.249 54.182 54.000 -0.110 0.000 0.867 131 D CB 1.003 41.764 40.800 -0.065 0.000 1.050 131 D HN 0.673 nan 8.370 nan 0.000 0.491 132 T N 0.292 114.770 114.554 -0.127 0.000 3.092 132 T HA 0.421 4.771 4.350 0.000 0.000 0.258 132 T C 1.165 175.812 174.700 -0.088 0.000 1.031 132 T CA 0.120 62.127 62.100 -0.154 0.000 0.925 132 T CB 0.535 69.256 68.868 -0.245 0.000 1.036 132 T HN 0.435 nan 8.240 nan 0.000 0.544 133 G N 0.904 109.737 108.800 0.056 0.000 3.288 133 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 133 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 133 G C 0.486 175.570 174.900 0.307 0.000 0.944 133 G CA 0.184 45.441 45.100 0.262 0.000 0.854 133 G HN 0.309 nan 8.290 nan 0.000 0.632 134 M N 1.208 120.897 119.600 0.148 0.000 2.334 134 M HA 0.433 4.913 4.480 0.000 0.000 0.266 134 M C 1.951 178.292 176.300 0.068 0.000 1.082 134 M CA 2.268 57.641 55.300 0.122 0.000 1.141 134 M CB -0.050 32.596 32.600 0.076 0.000 1.380 134 M HN 1.310 nan 8.290 nan 0.000 0.440 135 G N 0.651 109.475 108.800 0.039 0.000 2.153 135 G HA2 -0.348 3.612 3.960 0.000 0.000 0.252 135 G HA3 -0.348 3.612 3.960 0.000 0.000 0.252 135 G C 0.913 175.791 174.900 -0.037 0.000 0.994 135 G CA 0.884 45.990 45.100 0.010 0.000 0.698 135 G HN 0.540 nan 8.290 nan 0.000 0.521 136 R N -0.953 119.505 120.500 -0.069 0.000 1.981 136 R HA 0.651 4.991 4.340 0.000 0.000 0.207 136 R C 0.856 177.021 176.300 -0.224 0.000 1.375 136 R CA 0.527 56.556 56.100 -0.119 0.000 1.068 136 R CB 0.058 30.297 30.300 -0.103 0.000 0.890 136 R HN 0.344 nan 8.270 nan 0.000 0.481 137 L N -0.586 120.441 121.223 -0.326 0.000 2.323 137 L HA 0.638 4.978 4.340 0.000 0.000 0.265 137 L C -0.514 176.081 176.870 -0.459 0.000 1.012 137 L CA -0.599 53.878 54.840 -0.606 0.000 0.820 137 L CB 2.296 43.814 42.059 -0.900 0.000 1.334 137 L HN 0.726 nan 8.230 nan 0.000 0.427 138 G N 0.254 108.795 108.800 -0.432 0.000 2.428 138 G HA2 0.168 4.128 3.960 0.000 0.000 0.681 138 G HA3 0.168 4.128 3.960 0.000 0.000 0.681 138 G C -1.079 173.813 174.900 -0.014 0.000 1.340 138 G CA -0.543 44.462 45.100 -0.158 0.000 0.915 138 G HN 0.674 nan 8.290 nan 0.000 0.645 139 V N -1.167 118.770 119.914 0.038 0.000 2.881 139 V HA 0.766 4.886 4.120 0.000 0.000 0.303 139 V C 1.065 177.212 176.094 0.089 0.000 1.070 139 V CA 0.547 62.894 62.300 0.079 0.000 1.074 139 V CB 1.638 33.519 31.823 0.096 0.000 1.012 139 V HN 0.975 nan 8.190 nan 0.000 0.482 140 K N -0.144 120.327 120.400 0.120 0.000 2.521 140 K HA 0.264 4.584 4.320 0.000 0.000 0.213 140 K C -0.305 176.425 176.600 0.217 0.000 1.223 140 K CA -0.154 56.228 56.287 0.159 0.000 1.013 140 K CB 0.566 33.128 32.500 0.104 0.000 1.017 140 K HN 0.983 nan 8.250 nan 0.000 0.591 141 D N -0.109 120.362 120.400 0.119 0.000 2.450 141 D HA 0.051 4.692 4.640 0.000 0.000 0.238 141 D C 0.081 176.165 176.300 -0.360 0.000 1.020 141 D CA -0.458 53.490 54.000 -0.086 0.000 1.010 141 D CB 1.915 42.652 40.800 -0.105 0.000 1.342 141 D HN -0.056 nan 8.370 nan 0.000 0.530 142 E N 0.190 119.882 120.200 -0.848 0.000 2.122 142 E HA -0.131 4.219 4.350 0.000 0.000 0.190 142 E C 1.720 178.055 176.600 -0.441 0.000 0.977 142 E CA 0.589 56.363 56.400 -1.043 0.000 0.820 142 E CB 0.281 29.113 29.700 -1.447 0.000 0.770 142 E HN 0.569 nan 8.360 nan 0.000 0.462 143 E N 0.606 120.623 120.200 -0.304 0.000 2.077 143 E HA -0.262 4.088 4.350 0.000 0.000 0.193 143 E C 1.961 178.496 176.600 -0.108 0.000 0.989 143 E CA 1.414 57.711 56.400 -0.172 0.000 0.800 143 E CB -0.208 29.417 29.700 -0.125 0.000 0.746 143 E HN 0.071 nan 8.360 nan 0.000 0.452 144 E N 0.909 121.057 120.200 -0.087 0.000 2.072 144 E HA -0.130 4.220 4.350 0.000 0.000 0.191 144 E C 1.992 178.581 176.600 -0.017 0.000 0.985 144 E CA 2.138 58.518 56.400 -0.034 0.000 0.801 144 E CB -0.392 29.304 29.700 -0.006 0.000 0.750 144 E HN 0.317 nan 8.360 nan 0.000 0.452 145 T N 0.359 114.907 114.554 -0.010 0.000 2.720 145 T HA -0.146 4.204 4.350 0.000 0.000 0.268 145 T C 1.704 176.413 174.700 0.015 0.000 1.037 145 T CA 1.726 63.852 62.100 0.043 0.000 1.144 145 T CB -0.194 68.769 68.868 0.159 0.000 0.864 145 T HN 0.141 nan 8.240 nan 0.000 0.444 146 K N 0.282 120.669 120.400 -0.022 0.000 2.217 146 K HA 0.108 4.428 4.320 0.000 0.000 0.202 146 K C 2.545 179.138 176.600 -0.012 0.000 1.051 146 K CA 0.545 56.820 56.287 -0.019 0.000 0.952 146 K CB -0.010 32.459 32.500 -0.050 0.000 0.736 146 K HN 0.123 nan 8.250 nan 0.000 0.453 147 R N 0.708 121.197 120.500 -0.018 0.000 2.066 147 R HA -0.033 4.307 4.340 0.000 0.000 0.232 147 R C 2.130 178.432 176.300 0.003 0.000 1.131 147 R CA 1.294 57.390 56.100 -0.007 0.000 0.955 147 R CB -0.189 30.104 30.300 -0.011 0.000 0.851 147 R HN 0.125 nan 8.270 nan 0.000 0.432 148 I N 0.150 120.717 120.570 -0.006 0.000 2.163 148 I HA -0.289 3.881 4.170 0.000 0.000 0.243 148 I C 2.165 178.278 176.117 -0.007 0.000 1.085 148 I CA 1.151 62.438 61.300 -0.022 0.000 1.347 148 I CB -0.122 37.850 38.000 -0.047 0.000 1.044 148 I HN 0.043 nan 8.210 nan 0.000 0.408 149 V N 0.818 120.737 119.914 0.009 0.000 2.407 149 V HA -0.280 3.840 4.120 0.000 0.000 0.248 149 V C 2.608 178.730 176.094 0.045 0.000 1.055 149 V CA 1.905 64.222 62.300 0.028 0.000 1.049 149 V CB -0.990 30.850 31.823 0.028 0.000 0.662 149 V HN 0.494 nan 8.190 nan 0.000 0.455 150 A N -0.187 122.654 122.820 0.035 0.000 1.855 150 A HA -0.122 4.198 4.320 0.000 0.000 0.215 150 A C 2.189 179.813 177.584 0.066 0.000 1.191 150 A CA 1.617 53.678 52.037 0.041 0.000 0.613 150 A CB -0.583 18.430 19.000 0.023 0.000 0.829 150 A HN 0.460 nan 8.150 nan 0.000 0.442 151 L N -0.357 120.910 121.223 0.073 0.000 2.079 151 L HA -0.205 4.135 4.340 0.000 0.000 0.210 151 L C 2.414 179.412 176.870 0.214 0.000 1.081 151 L CA 1.233 56.145 54.840 0.121 0.000 0.752 151 L CB -0.378 41.748 42.059 0.112 0.000 0.896 151 L HN 0.410 nan 8.230 nan 0.000 0.433 152 I N -0.963 119.723 120.570 0.192 0.000 2.286 152 I HA -0.229 3.941 4.170 0.000 0.000 0.245 152 I C 2.485 178.757 176.117 0.258 0.000 1.104 152 I CA 0.859 62.337 61.300 0.297 0.000 1.397 152 I CB -0.083 38.016 38.000 0.165 0.000 1.072 152 I HN 0.214 nan 8.210 nan 0.000 0.417 153 E N 1.102 121.394 120.200 0.153 0.000 2.106 153 E HA -0.172 4.178 4.350 0.000 0.000 0.192 153 E C 2.278 178.927 176.600 0.082 0.000 0.984 153 E CA 1.215 57.680 56.400 0.107 0.000 0.806 153 E CB 0.001 29.742 29.700 0.069 0.000 0.750 153 E HN 0.179 nan 8.360 nan 0.000 0.458 154 R N -0.623 119.921 120.500 0.074 0.000 2.115 154 R HA -0.065 4.275 4.340 0.000 0.000 0.230 154 R C 0.669 176.957 176.300 -0.020 0.000 1.111 154 R CA 0.589 56.703 56.100 0.022 0.000 0.976 154 R CB -0.199 30.110 30.300 0.015 0.000 0.870 154 R HN 0.254 nan 8.270 nan 0.000 0.445 155 H N 1.396 120.401 119.070 -0.109 0.000 2.646 155 H HA 0.076 4.632 4.556 0.000 0.000 0.325 155 H C -1.663 173.542 175.328 -0.205 0.000 1.075 155 H CA -1.973 53.905 56.048 -0.283 0.000 1.421 155 H CB 1.808 31.122 29.762 -0.747 0.000 1.461 155 H HN -0.025 nan 8.280 nan 0.000 0.525 156 P HA -0.072 nan 4.420 nan 0.000 0.229 156 P C 0.531 177.688 177.300 -0.238 0.000 1.160 156 P CA 1.034 63.971 63.100 -0.273 0.000 0.777 156 P CB 0.542 31.946 31.700 -0.494 0.000 0.814 157 H N -1.966 117.289 119.070 0.309 0.000 2.652 157 H HA 0.232 4.788 4.556 0.000 0.000 0.274 157 H C 0.195 175.808 175.328 0.476 0.000 1.021 157 H CA -0.281 55.958 56.048 0.319 0.000 1.187 157 H CB 0.042 29.986 29.762 0.302 0.000 1.505 157 H HN 0.082 nan 8.280 nan 0.000 0.530 158 F N 1.736 121.872 119.950 0.310 0.000 2.411 158 F HA 0.333 4.860 4.527 0.000 0.000 0.350 158 F C 0.437 176.383 175.800 0.243 0.000 1.114 158 F CA -1.276 56.914 58.000 0.316 0.000 1.135 158 F CB 1.267 40.470 39.000 0.339 0.000 1.120 158 F HN -0.318 nan 8.300 nan 0.000 0.495 159 V N 5.196 125.333 119.914 0.370 0.000 2.588 159 V HA 0.309 4.429 4.120 0.000 0.000 0.304 159 V C -0.693 175.572 176.094 0.286 0.000 1.042 159 V CA -0.900 61.550 62.300 0.250 0.000 0.877 159 V CB 2.355 34.254 31.823 0.127 0.000 0.996 159 V HN 0.459 nan 8.190 nan 0.000 0.425 160 L N 3.838 125.199 121.223 0.230 0.000 2.302 160 L HA 0.401 4.741 4.340 0.000 0.000 0.285 160 L C 1.130 178.058 176.870 0.097 0.000 1.090 160 L CA 0.736 55.679 54.840 0.172 0.000 0.866 160 L CB 0.425 42.555 42.059 0.118 0.000 1.244 160 L HN 0.859 nan 8.230 nan 0.000 0.435 161 E N 2.577 122.803 120.200 0.044 0.000 2.276 161 E HA 0.199 4.549 4.350 0.000 0.000 0.193 161 E C 0.496 176.925 176.600 -0.284 0.000 0.983 161 E CA 0.506 56.873 56.400 -0.054 0.000 0.861 161 E CB 0.433 30.137 29.700 0.008 0.000 0.817 161 E HN 0.757 nan 8.360 nan 0.000 0.485 162 G N 0.461 108.920 108.800 -0.570 0.000 2.725 162 G HA2 0.547 4.507 3.960 0.000 0.000 0.288 162 G HA3 0.547 4.507 3.960 0.000 0.000 0.288 162 G C -1.963 172.893 174.900 -0.073 0.000 1.399 162 G CA -0.674 44.140 45.100 -0.478 0.000 0.859 162 G HN 0.103 nan 8.290 nan 0.000 0.479 163 L N 0.337 121.615 121.223 0.092 0.000 2.588 163 L HA 0.792 5.132 4.340 0.000 0.000 0.263 163 L C -1.641 175.261 176.870 0.054 0.000 0.935 163 L CA -0.807 54.094 54.840 0.101 0.000 0.891 163 L CB 1.589 43.662 42.059 0.024 0.000 1.318 163 L HN 0.994 nan 8.230 nan 0.000 0.409 164 Y N 1.367 121.521 120.300 -0.243 0.000 2.670 164 Y HA 0.908 5.458 4.550 0.000 0.000 0.334 164 Y C -0.995 174.639 175.900 -0.443 0.000 1.185 164 Y CA -0.636 57.159 58.100 -0.507 0.000 1.053 164 Y CB 1.354 39.234 38.460 -0.966 0.000 1.298 164 Y HN 0.693 nan 8.280 nan 0.000 0.459 165 T N -0.300 113.848 114.554 -0.676 0.000 2.812 165 T HA 0.542 4.892 4.350 0.000 0.000 0.294 165 T C -2.403 171.970 174.700 -0.544 0.000 1.159 165 T CA -0.457 61.198 62.100 -0.743 0.000 1.008 165 T CB 1.345 69.615 68.868 -0.997 0.000 1.289 165 T HN 1.002 nan 8.240 nan 0.000 0.514 166 H N 0.072 118.769 119.070 -0.621 0.000 2.865 166 H HA 0.619 5.175 4.556 0.000 0.000 0.362 166 H C -1.538 173.531 175.328 -0.432 0.000 1.114 166 H CA -0.682 55.090 56.048 -0.459 0.000 1.208 166 H CB 0.632 30.294 29.762 -0.167 0.000 1.727 166 H HN 0.385 nan 8.280 nan 0.000 0.534 167 F N 2.520 122.217 119.950 -0.422 0.000 2.385 167 F HA 0.447 4.974 4.527 0.000 0.000 0.336 167 F C 1.304 177.014 175.800 -0.150 0.000 1.100 167 F CA 0.039 57.920 58.000 -0.198 0.000 1.116 167 F CB 1.425 40.406 39.000 -0.032 0.000 1.166 167 F HN 0.740 nan 8.300 nan 0.000 0.511 168 A N 0.954 123.938 122.820 0.274 0.000 2.095 168 A HA 0.083 4.403 4.320 0.000 0.000 0.212 168 A C 1.301 179.009 177.584 0.207 0.000 1.162 168 A CA 1.120 53.282 52.037 0.209 0.000 0.753 168 A CB -0.537 18.601 19.000 0.230 0.000 0.840 168 A HN 0.752 nan 8.150 nan 0.000 0.468 169 T N -4.619 110.124 114.554 0.314 0.000 3.393 169 T HA 0.531 4.881 4.350 0.000 0.000 0.298 169 T C 1.075 175.935 174.700 0.266 0.000 1.004 169 T CA 0.582 62.833 62.100 0.251 0.000 0.956 169 T CB 0.298 69.322 68.868 0.260 0.000 1.182 169 T HN 0.375 nan 8.240 nan 0.000 0.497 170 A N 2.482 125.491 122.820 0.316 0.000 2.125 170 A HA -0.024 4.296 4.320 0.000 0.000 0.219 170 A C 1.914 179.533 177.584 0.060 0.000 1.156 170 A CA 1.313 53.498 52.037 0.248 0.000 0.671 170 A CB -0.415 18.806 19.000 0.368 0.000 0.794 170 A HN 0.729 nan 8.150 nan 0.000 0.459 171 D N -0.668 119.786 120.400 0.091 0.000 2.342 171 D HA 0.110 4.750 4.640 0.000 0.000 0.221 171 D C -0.048 176.266 176.300 0.022 0.000 1.101 171 D CA -0.047 53.980 54.000 0.045 0.000 0.837 171 D CB -0.109 40.745 40.800 0.090 0.000 0.938 171 D HN 0.387 nan 8.370 nan 0.000 0.508 172 E N 0.235 120.453 120.200 0.030 0.000 2.191 172 E HA 0.178 4.528 4.350 0.000 0.000 0.278 172 E C 1.558 178.157 176.600 -0.002 0.000 0.972 172 E CA -0.534 55.881 56.400 0.024 0.000 0.804 172 E CB 2.354 32.086 29.700 0.053 0.000 1.110 172 E HN -0.075 nan 8.360 nan 0.000 0.394 173 V N 1.623 121.532 119.914 -0.009 0.000 2.392 173 V HA -0.186 3.934 4.120 0.000 0.000 0.249 173 V C 0.931 177.026 176.094 0.002 0.000 1.059 173 V CA 1.206 63.495 62.300 -0.019 0.000 1.051 173 V CB -0.452 31.361 31.823 -0.016 0.000 0.658 173 V HN 0.610 nan 8.190 nan 0.000 0.455 174 N N 2.150 120.862 118.700 0.020 0.000 2.420 174 N HA 0.047 4.787 4.740 0.000 0.000 0.262 174 N C 0.897 176.447 175.510 0.066 0.000 1.144 174 N CA 0.810 53.883 53.050 0.039 0.000 0.952 174 N CB 1.443 39.955 38.487 0.042 0.000 1.081 174 N HN 0.667 nan 8.380 nan 0.000 0.480 175 T N -0.005 114.587 114.554 0.064 0.000 3.235 175 T HA 0.081 4.431 4.350 0.000 0.000 0.251 175 T C 0.703 175.496 174.700 0.155 0.000 1.060 175 T CA -0.231 61.926 62.100 0.095 0.000 0.949 175 T CB 0.134 69.008 68.868 0.011 0.000 1.020 175 T HN 0.299 nan 8.240 nan 0.000 0.564 176 D N 1.191 121.678 120.400 0.145 0.000 2.092 176 D HA -0.123 4.517 4.640 0.000 0.000 0.193 176 D C 1.367 177.805 176.300 0.231 0.000 0.994 176 D CA 1.337 55.431 54.000 0.157 0.000 0.828 176 D CB -0.347 40.532 40.800 0.132 0.000 0.963 176 D HN 0.491 nan 8.370 nan 0.000 0.450 177 Y N -0.028 120.364 120.300 0.155 0.000 2.314 177 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 177 Y C 2.122 178.169 175.900 0.245 0.000 1.129 177 Y CA 0.637 58.860 58.100 0.204 0.000 1.201 177 Y CB -0.403 38.156 38.460 0.165 0.000 0.999 177 Y HN -0.111 nan 8.280 nan 0.000 0.541 178 F N -0.111 119.903 119.950 0.107 0.000 2.095 178 F HA -0.262 4.265 4.527 0.000 0.000 0.298 178 F C 2.479 178.221 175.800 -0.096 0.000 1.104 178 F CA 2.115 60.075 58.000 -0.067 0.000 1.232 178 F CB -0.645 38.271 39.000 -0.139 0.000 0.987 178 F HN -0.107 nan 8.300 nan 0.000 0.475 179 S N -0.680 115.099 115.700 0.132 0.000 2.368 179 S HA -0.252 4.218 4.470 0.000 0.000 0.225 179 S C 1.740 176.354 174.600 0.023 0.000 1.030 179 S CA 1.366 59.597 58.200 0.052 0.000 0.999 179 S CB -0.861 62.381 63.200 0.071 0.000 0.844 179 S HN 0.658 nan 8.310 nan 0.000 0.459 180 Y N 2.269 122.509 120.300 -0.101 0.000 2.128 180 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 180 Y C 2.318 178.123 175.900 -0.159 0.000 1.154 180 Y CA 1.738 59.752 58.100 -0.144 0.000 1.149 180 Y CB -0.737 37.575 38.460 -0.247 0.000 0.976 180 Y HN 0.249 nan 8.280 nan 0.000 0.505 181 Q N -1.288 118.232 119.800 -0.467 0.000 2.050 181 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 181 Q C 2.172 178.080 176.000 -0.153 0.000 0.980 181 Q CA 2.069 57.627 55.803 -0.409 0.000 0.840 181 Q CB -0.634 28.033 28.738 -0.118 0.000 0.898 181 Q HN 0.686 nan 8.270 nan 0.000 0.424 182 Y N 1.218 121.390 120.300 -0.213 0.000 2.181 182 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 182 Y C 2.356 178.255 175.900 -0.002 0.000 1.146 182 Y CA 1.882 59.953 58.100 -0.049 0.000 1.164 182 Y CB -0.217 38.114 38.460 -0.214 0.000 0.982 182 Y HN 0.019 nan 8.280 nan 0.000 0.515 183 T N 0.599 115.193 114.554 0.066 0.000 2.821 183 T HA -0.137 4.213 4.350 0.000 0.000 0.267 183 T C 2.004 176.628 174.700 -0.126 0.000 1.046 183 T CA 1.162 63.259 62.100 -0.005 0.000 1.139 183 T CB -0.168 68.704 68.868 0.007 0.000 0.871 183 T HN 0.235 nan 8.240 nan 0.000 0.454 184 R N -0.103 120.247 120.500 -0.250 0.000 2.092 184 R HA 0.011 4.351 4.340 0.000 0.000 0.231 184 R C 2.183 178.345 176.300 -0.230 0.000 1.119 184 R CA 0.844 56.772 56.100 -0.288 0.000 0.970 184 R CB -0.585 29.389 30.300 -0.544 0.000 0.864 184 R HN 0.387 nan 8.270 nan 0.000 0.440 185 F N 1.609 121.333 119.950 -0.377 0.000 2.102 185 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 185 F C 2.008 177.562 175.800 -0.411 0.000 1.105 185 F CA 1.264 59.015 58.000 -0.414 0.000 1.239 185 F CB -0.562 38.192 39.000 -0.411 0.000 0.991 185 F HN -0.092 nan 8.300 nan 0.000 0.474 186 L N -0.591 120.408 121.223 -0.372 0.000 2.079 186 L HA -0.288 4.052 4.340 0.000 0.000 0.210 186 L C 2.747 179.419 176.870 -0.331 0.000 1.081 186 L CA 1.918 56.532 54.840 -0.377 0.000 0.752 186 L CB -1.087 40.858 42.059 -0.190 0.000 0.896 186 L HN 0.330 nan 8.230 nan 0.000 0.433 187 H N -0.036 118.798 119.070 -0.394 0.000 2.357 187 H HA -0.132 4.424 4.556 0.000 0.000 0.301 187 H C 2.333 177.192 175.328 -0.782 0.000 1.082 187 H CA 1.411 57.200 56.048 -0.431 0.000 1.342 187 H CB 0.203 29.769 29.762 -0.327 0.000 1.389 187 H HN 0.287 nan 8.280 nan 0.000 0.511 188 M N 0.376 119.353 119.600 -1.038 0.000 2.229 188 M HA -0.113 4.367 4.480 0.000 0.000 0.264 188 M C 2.402 178.121 176.300 -0.967 0.000 1.063 188 M CA 0.815 55.217 55.300 -1.496 0.000 1.114 188 M CB 0.071 32.068 32.600 -1.005 0.000 1.387 188 M HN 0.264 nan 8.290 nan 0.000 0.420 189 L N -0.187 120.577 121.223 -0.764 0.000 2.191 189 L HA -0.178 4.162 4.340 0.000 0.000 0.212 189 L C 2.195 178.848 176.870 -0.361 0.000 1.103 189 L CA 0.910 55.404 54.840 -0.578 0.000 0.769 189 L CB -0.658 40.992 42.059 -0.683 0.000 0.908 189 L HN 0.316 nan 8.230 nan 0.000 0.438 190 E N -0.614 119.361 120.200 -0.376 0.000 2.418 190 E HA -0.176 4.174 4.350 0.000 0.000 0.197 190 E C 1.611 178.213 176.600 0.003 0.000 1.026 190 E CA 0.611 56.910 56.400 -0.168 0.000 0.862 190 E CB 0.001 29.629 29.700 -0.119 0.000 0.799 190 E HN 0.581 nan 8.360 nan 0.000 0.518 191 W N 0.725 121.910 121.300 -0.190 0.000 3.077 191 W HA 0.150 4.810 4.660 0.000 0.000 0.245 191 W C 0.592 177.046 176.519 -0.108 0.000 1.316 191 W CA -0.066 57.189 57.345 -0.150 0.000 1.537 191 W CB -0.464 28.894 29.460 -0.171 0.000 1.131 191 W HN -0.092 nan 8.180 nan 0.000 0.695 192 L N 2.881 124.154 121.223 0.084 0.000 2.309 192 L HA 0.209 4.549 4.340 0.000 0.000 0.282 192 L C -0.254 176.629 176.870 0.021 0.000 1.036 192 L CA -1.693 53.169 54.840 0.036 0.000 0.806 192 L CB 1.352 43.404 42.059 -0.012 0.000 1.220 192 L HN -0.357 nan 8.230 nan 0.000 0.429 193 P HA -0.107 nan 4.420 nan 0.000 0.216 193 P C 0.128 177.435 177.300 0.012 0.000 1.150 193 P CA 0.945 64.056 63.100 0.018 0.000 0.837 193 P CB 0.264 31.975 31.700 0.020 0.000 0.786 194 S N -2.232 113.473 115.700 0.009 0.000 2.550 194 S HA 0.450 4.920 4.470 0.000 0.000 0.270 194 S C -0.456 174.143 174.600 -0.003 0.000 1.145 194 S CA -1.146 57.057 58.200 0.006 0.000 0.852 194 S CB 2.036 65.246 63.200 0.017 0.000 1.119 194 S HN -0.190 nan 8.310 nan 0.000 0.465 195 R N 2.239 122.734 120.500 -0.007 0.000 2.401 195 R HA 0.372 4.712 4.340 0.000 0.000 0.299 195 R C -2.069 174.236 176.300 0.007 0.000 1.064 195 R CA -1.100 54.991 56.100 -0.016 0.000 1.000 195 R CB 0.009 30.306 30.300 -0.006 0.000 0.973 195 R HN 0.622 nan 8.270 nan 0.000 0.438 196 P HA 0.232 nan 4.420 nan 0.000 0.279 196 P C -2.014 175.310 177.300 0.039 0.000 1.276 196 P CA -1.246 61.867 63.100 0.023 0.000 0.801 196 P CB 0.427 32.132 31.700 0.010 0.000 1.127 197 P HA -0.025 nan 4.420 nan 0.000 0.218 197 P C 0.280 177.646 177.300 0.110 0.000 1.149 197 P CA 1.306 64.451 63.100 0.075 0.000 0.817 197 P CB 0.337 32.080 31.700 0.072 0.000 0.785 198 L N 0.375 121.665 121.223 0.111 0.000 2.294 198 L HA 0.376 4.716 4.340 0.000 0.000 0.283 198 L C -0.451 176.577 176.870 0.264 0.000 1.015 198 L CA -0.850 54.113 54.840 0.206 0.000 0.831 198 L CB 2.370 44.572 42.059 0.238 0.000 1.217 198 L HN -0.341 nan 8.230 nan 0.000 0.420 199 V N 2.935 123.007 119.914 0.264 0.000 2.448 199 V HA 0.490 4.610 4.120 0.000 0.000 0.295 199 V C -0.681 175.605 176.094 0.319 0.000 1.025 199 V CA -0.565 61.842 62.300 0.178 0.000 0.859 199 V CB 1.550 33.355 31.823 -0.030 0.000 0.988 199 V HN 0.880 nan 8.190 nan 0.000 0.431 200 H N 1.485 120.648 119.070 0.155 0.000 2.961 200 H HA 0.711 5.267 4.556 0.000 0.000 0.371 200 H C 0.238 175.578 175.328 0.020 0.000 1.190 200 H CA -0.392 55.748 56.048 0.154 0.000 1.138 200 H CB 1.643 31.483 29.762 0.130 0.000 1.816 200 H HN 0.612 nan 8.280 nan 0.000 0.551 201 C N -0.430 118.944 119.300 0.123 0.000 4.543 201 C HA 0.773 5.233 4.460 0.000 0.000 0.546 201 C C 1.041 176.076 174.990 0.076 0.000 1.292 201 C CA 0.249 59.140 59.018 -0.213 0.000 2.519 201 C CB -0.438 27.011 27.740 -0.485 0.000 3.583 201 C HN 1.030 nan 8.230 nan 0.000 0.489 202 A N 3.538 126.601 122.820 0.404 0.000 2.425 202 A HA 0.582 4.902 4.320 0.000 0.000 0.249 202 A C 0.321 178.156 177.584 0.419 0.000 1.084 202 A CA 0.409 52.756 52.037 0.517 0.000 0.781 202 A CB 0.189 19.485 19.000 0.494 0.000 1.019 202 A HN 0.842 nan 8.150 nan 0.000 0.490 203 N N 0.998 119.964 118.700 0.443 0.000 2.823 203 N HA 0.307 5.047 4.740 0.000 0.000 0.324 203 N C 0.847 176.579 175.510 0.370 0.000 1.336 203 N CA -0.064 53.226 53.050 0.399 0.000 0.861 203 N CB -0.315 38.418 38.487 0.410 0.000 1.157 203 N HN 0.280 nan 8.380 nan 0.000 0.585 204 S N -0.430 115.460 115.700 0.316 0.000 2.353 204 S HA -0.111 4.359 4.470 0.000 0.000 0.222 204 S C 1.935 176.672 174.600 0.228 0.000 1.035 204 S CA 1.603 59.985 58.200 0.304 0.000 1.025 204 S CB -0.965 62.263 63.200 0.047 0.000 0.902 204 S HN 0.727 nan 8.310 nan 0.000 0.440 205 A N 1.837 124.757 122.820 0.165 0.000 1.873 205 A HA -0.027 4.293 4.320 0.000 0.000 0.218 205 A C 2.408 179.997 177.584 0.009 0.000 1.193 205 A CA 2.063 54.138 52.037 0.062 0.000 0.629 205 A CB -1.358 17.687 19.000 0.075 0.000 0.826 205 A HN 0.546 nan 8.150 nan 0.000 0.447 206 A N 0.126 123.042 122.820 0.161 0.000 1.908 206 A HA -0.126 4.194 4.320 0.000 0.000 0.218 206 A C 2.505 180.200 177.584 0.185 0.000 1.181 206 A CA 2.637 54.811 52.037 0.228 0.000 0.627 206 A CB -1.026 18.331 19.000 0.595 0.000 0.818 206 A HN 1.071 nan 8.150 nan 0.000 0.445 207 S N -0.477 115.352 115.700 0.216 0.000 2.428 207 S HA 0.056 4.526 4.470 0.000 0.000 0.230 207 S C 1.711 176.338 174.600 0.045 0.000 1.014 207 S CA 1.185 59.482 58.200 0.163 0.000 0.957 207 S CB -0.461 62.850 63.200 0.186 0.000 0.784 207 S HN 0.428 nan 8.310 nan 0.000 0.499 208 L N 0.204 121.426 121.223 -0.002 0.000 2.270 208 L HA 0.216 4.556 4.340 0.000 0.000 0.210 208 L C 2.983 179.720 176.870 -0.221 0.000 1.104 208 L CA 0.546 55.333 54.840 -0.089 0.000 0.804 208 L CB -0.181 41.821 42.059 -0.095 0.000 0.937 208 L HN 0.232 nan 8.230 nan 0.000 0.450 209 R N -0.490 119.775 120.500 -0.392 0.000 2.128 209 R HA 0.091 4.432 4.340 0.000 0.000 0.211 209 R C -0.145 175.606 176.300 -0.914 0.000 1.067 209 R CA 0.683 56.306 56.100 -0.794 0.000 1.010 209 R CB 0.357 29.897 30.300 -1.267 0.000 0.922 209 R HN 0.142 nan 8.270 nan 0.000 0.457 210 F N 0.091 119.986 119.950 -0.090 0.000 2.584 210 F HA 0.362 4.889 4.527 -0.000 0.000 0.328 210 F C -2.003 173.797 175.800 0.000 0.000 1.407 210 F CA -2.792 55.166 58.000 -0.070 0.000 1.145 210 F CB 1.353 40.286 39.000 -0.112 0.000 1.440 210 F HN -0.193 nan 8.300 nan 0.000 0.580 211 P HA -0.175 nan 4.420 nan 0.000 0.219 211 P C 1.134 178.483 177.300 0.081 0.000 1.146 211 P CA 1.583 64.732 63.100 0.082 0.000 0.808 211 P CB 0.209 31.930 31.700 0.035 0.000 0.779 212 D N -1.466 118.979 120.400 0.076 0.000 2.347 212 D HA -0.053 4.587 4.640 0.000 0.000 0.213 212 D C 1.095 177.403 176.300 0.013 0.000 0.985 212 D CA 0.425 54.444 54.000 0.032 0.000 0.879 212 D CB -0.188 40.622 40.800 0.017 0.000 0.919 212 D HN 0.161 nan 8.370 nan 0.000 0.526 213 R N 1.222 121.768 120.500 0.076 0.000 2.609 213 R HA 0.111 4.451 4.340 0.000 0.000 0.326 213 R C 1.050 177.507 176.300 0.261 0.000 1.090 213 R CA 0.194 56.349 56.100 0.092 0.000 1.072 213 R CB 0.212 30.513 30.300 0.002 0.000 1.330 213 R HN 0.273 nan 8.270 nan 0.000 0.572 214 T N -3.283 111.392 114.554 0.203 0.000 3.069 214 T HA 0.180 4.530 4.350 0.000 0.000 0.252 214 T C 0.725 175.711 174.700 0.477 0.000 1.053 214 T CA -0.210 62.112 62.100 0.371 0.000 0.964 214 T CB -0.200 68.832 68.868 0.273 0.000 1.005 214 T HN 0.111 nan 8.240 nan 0.000 0.532 215 F N 2.605 122.684 119.950 0.214 0.000 2.183 215 F HA -0.322 4.206 4.527 0.000 0.000 0.318 215 F C 1.386 177.251 175.800 0.109 0.000 0.958 215 F CA 1.502 59.601 58.000 0.164 0.000 0.912 215 F CB -1.203 37.922 39.000 0.207 0.000 4.135 215 F HN 0.373 nan 8.300 nan 0.000 0.137 216 N N 1.251 120.152 118.700 0.335 0.000 2.203 216 N HA 0.257 4.997 4.740 0.000 0.000 0.207 216 N C -0.227 175.334 175.510 0.085 0.000 1.130 216 N CA 0.671 53.795 53.050 0.125 0.000 0.861 216 N CB 1.692 40.213 38.487 0.057 0.000 1.005 216 N HN 0.671 nan 8.380 nan 0.000 0.507 217 M N 1.498 121.216 119.600 0.196 0.000 2.325 217 M HA 0.268 4.748 4.480 0.000 0.000 0.285 217 M C -2.025 174.380 176.300 0.176 0.000 1.119 217 M CA -0.756 54.633 55.300 0.150 0.000 0.959 217 M CB 2.518 35.171 32.600 0.088 0.000 1.737 217 M HN -0.086 nan 8.290 nan 0.000 0.486 218 V N 1.935 121.925 119.914 0.126 0.000 2.667 218 V HA 0.716 4.836 4.120 0.000 0.000 0.308 218 V C -0.788 175.387 176.094 0.134 0.000 1.048 218 V CA -0.702 61.698 62.300 0.167 0.000 0.928 218 V CB 1.891 33.801 31.823 0.146 0.000 1.004 218 V HN 0.972 nan 8.190 nan 0.000 0.444 219 R N 3.557 124.174 120.500 0.195 0.000 2.346 219 R HA 0.413 4.753 4.340 0.000 0.000 0.309 219 R C -1.328 175.133 176.300 0.268 0.000 1.119 219 R CA -0.319 55.881 56.100 0.167 0.000 1.112 219 R CB 0.976 31.367 30.300 0.151 0.000 1.132 219 R HN 0.745 nan 8.270 nan 0.000 0.538 220 F N 2.282 122.250 119.950 0.030 0.000 2.413 220 F HA 0.359 4.886 4.527 0.000 0.000 0.359 220 F C 0.712 176.478 175.800 -0.057 0.000 1.122 220 F CA -0.177 57.824 58.000 0.003 0.000 1.160 220 F CB 0.874 39.852 39.000 -0.036 0.000 1.146 220 F HN 0.509 nan 8.300 nan 0.000 0.514 221 G N 4.918 113.553 108.800 -0.275 0.000 2.727 221 G HA2 -0.004 3.956 3.960 0.000 0.000 0.212 221 G HA3 -0.004 3.956 3.960 0.000 0.000 0.212 221 G C 1.085 175.658 174.900 -0.546 0.000 2.076 221 G CA 0.179 45.066 45.100 -0.356 0.000 0.744 221 G HN 0.569 nan 8.290 nan 0.000 0.775 222 I N 1.964 122.400 120.570 -0.225 0.000 2.181 222 I HA -0.256 3.914 4.170 0.000 0.000 0.247 222 I C 2.839 178.767 176.117 -0.314 0.000 1.081 222 I CA 2.100 63.284 61.300 -0.193 0.000 1.340 222 I CB -0.162 37.595 38.000 -0.405 0.000 1.036 222 I HN 0.256 nan 8.210 nan 0.000 0.417 223 A N -0.465 122.027 122.820 -0.546 0.000 2.067 223 A HA -0.209 4.111 4.320 0.000 0.000 0.219 223 A C 2.391 179.634 177.584 -0.568 0.000 1.158 223 A CA 1.588 53.325 52.037 -0.500 0.000 0.661 223 A CB -0.778 17.991 19.000 -0.385 0.000 0.801 223 A HN 0.629 nan 8.150 nan 0.000 0.452 224 M N -1.388 117.596 119.600 -1.027 0.000 2.213 224 M HA -0.160 4.320 4.480 0.000 0.000 0.263 224 M C 1.077 176.998 176.300 -0.632 0.000 1.062 224 M CA 1.711 56.569 55.300 -0.736 0.000 1.105 224 M CB -0.210 31.807 32.600 -0.971 0.000 1.385 224 M HN 0.468 nan 8.290 nan 0.000 0.417 225 Y N 0.079 120.177 120.300 -0.337 0.000 2.490 225 Y HA 0.335 4.885 4.550 0.000 0.000 0.281 225 Y C 1.574 177.424 175.900 -0.084 0.000 1.174 225 Y CA 0.431 58.369 58.100 -0.269 0.000 1.295 225 Y CB -0.428 37.748 38.460 -0.473 0.000 1.062 225 Y HN 0.500 nan 8.280 nan 0.000 0.522 226 G N 0.452 109.250 108.800 -0.003 0.000 2.136 226 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 226 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 226 G C -0.278 174.641 174.900 0.032 0.000 0.989 226 G CA -0.119 45.008 45.100 0.045 0.000 0.682 226 G HN 0.278 nan 8.290 nan 0.000 0.522 227 L N 0.597 121.815 121.223 -0.009 0.000 2.307 227 L HA 0.761 5.101 4.340 0.000 0.000 0.284 227 L C 0.928 177.745 176.870 -0.088 0.000 1.023 227 L CA -0.648 54.169 54.840 -0.038 0.000 0.810 227 L CB 1.834 43.856 42.059 -0.062 0.000 1.231 227 L HN 0.287 nan 8.230 nan 0.000 0.423 228 A N 4.402 127.186 122.820 -0.059 0.000 2.462 228 A HA 0.347 4.667 4.320 0.000 0.000 0.243 228 A C -1.676 175.879 177.584 -0.048 0.000 1.076 228 A CA -0.998 51.005 52.037 -0.056 0.000 0.773 228 A CB 0.073 19.052 19.000 -0.034 0.000 1.010 228 A HN 0.634 nan 8.150 nan 0.000 0.493 229 P HA -0.087 nan 4.420 nan 0.000 0.218 229 P C 0.248 177.634 177.300 0.144 0.000 1.146 229 P CA 1.997 65.144 63.100 0.079 0.000 0.813 229 P CB 0.106 31.861 31.700 0.092 0.000 0.778 230 S N -5.887 109.856 115.700 0.071 0.000 2.595 230 S HA 0.361 4.831 4.470 0.000 0.000 0.270 230 S C -2.742 171.874 174.600 0.028 0.000 1.145 230 S CA -1.164 57.077 58.200 0.069 0.000 0.825 230 S CB 1.100 64.340 63.200 0.066 0.000 1.107 230 S HN -0.303 nan 8.310 nan 0.000 0.461 231 P HA 0.129 nan 4.420 nan 0.000 0.223 231 P C 1.664 178.964 177.300 0.000 0.000 1.151 231 P CA 1.462 64.568 63.100 0.011 0.000 0.787 231 P CB -0.357 31.350 31.700 0.012 0.000 0.788 232 G N 1.117 109.917 108.800 0.001 0.000 2.446 232 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 232 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 232 G C 1.250 176.135 174.900 -0.025 0.000 1.168 232 G CA 0.818 45.913 45.100 -0.009 0.000 0.771 232 G HN 0.429 nan 8.290 nan 0.000 0.551 233 I N -2.352 118.197 120.570 -0.034 0.000 3.810 233 I HA 0.317 4.487 4.170 0.000 0.000 0.322 233 I C 1.883 177.959 176.117 -0.067 0.000 1.288 233 I CA -0.115 61.147 61.300 -0.063 0.000 1.143 233 I CB 0.161 38.106 38.000 -0.092 0.000 1.012 233 I HN -0.059 nan 8.210 nan 0.000 0.423 234 K N 2.451 122.823 120.400 -0.046 0.000 2.059 234 K HA -0.116 4.204 4.320 0.000 0.000 0.212 234 K C -0.295 176.272 176.600 -0.055 0.000 1.050 234 K CA 1.976 58.235 56.287 -0.047 0.000 0.927 234 K CB -1.460 31.024 32.500 -0.025 0.000 0.714 234 K HN 0.441 nan 8.250 nan 0.000 0.447 235 P HA -0.087 nan 4.420 nan 0.000 0.229 235 P C 1.141 178.402 177.300 -0.065 0.000 1.160 235 P CA 1.023 64.095 63.100 -0.046 0.000 0.777 235 P CB 0.015 31.694 31.700 -0.034 0.000 0.814 236 L N -1.025 120.145 121.223 -0.087 0.000 2.554 236 L HA 0.116 4.456 4.340 0.000 0.000 0.226 236 L C 1.255 178.038 176.870 -0.146 0.000 1.137 236 L CA 0.091 54.860 54.840 -0.118 0.000 0.863 236 L CB -0.507 41.462 42.059 -0.149 0.000 0.985 236 L HN -0.029 nan 8.230 nan 0.000 0.451 237 L N 2.573 123.712 121.223 -0.141 0.000 2.410 237 L HA 0.081 4.421 4.340 0.000 0.000 0.273 237 L C -0.357 176.411 176.870 -0.170 0.000 1.144 237 L CA -1.044 53.682 54.840 -0.189 0.000 0.863 237 L CB 0.504 42.441 42.059 -0.203 0.000 1.140 237 L HN -0.066 nan 8.230 nan 0.000 0.463 238 P HA -0.156 nan 4.420 nan 0.000 0.217 238 P C -0.470 176.850 177.300 0.032 0.000 1.150 238 P CA 1.487 64.545 63.100 -0.071 0.000 0.832 238 P CB 0.082 31.766 31.700 -0.027 0.000 0.787 239 Y N -1.881 118.410 120.300 -0.015 0.000 2.545 239 Y HA 0.757 5.307 4.550 0.000 0.000 0.348 239 Y C -2.849 173.054 175.900 0.005 0.000 1.002 239 Y CA -3.853 54.244 58.100 -0.006 0.000 1.039 239 Y CB -0.409 38.047 38.460 -0.007 0.000 1.271 239 Y HN -0.272 nan 8.280 nan 0.000 0.467 240 P HA 0.194 nan 4.420 nan 0.000 0.271 240 P C -0.875 176.536 177.300 0.186 0.000 1.216 240 P CA 0.010 63.181 63.100 0.119 0.000 0.776 240 P CB 1.485 33.246 31.700 0.101 0.000 0.881 241 L N 2.887 124.164 121.223 0.091 0.000 2.325 241 L HA 0.368 4.708 4.340 0.000 0.000 0.279 241 L C 0.935 177.866 176.870 0.102 0.000 1.054 241 L CA -0.570 54.337 54.840 0.112 0.000 0.804 241 L CB 0.940 43.018 42.059 0.033 0.000 1.200 241 L HN 0.292 nan 8.230 nan 0.000 0.436 242 K N 2.558 123.028 120.400 0.116 0.000 2.316 242 K HA 0.210 4.530 4.320 0.000 0.000 0.267 242 K C -0.511 176.151 176.600 0.104 0.000 1.025 242 K CA -0.472 55.875 56.287 0.099 0.000 0.896 242 K CB 1.283 33.843 32.500 0.100 0.000 1.124 242 K HN 0.426 nan 8.250 nan 0.000 0.451 243 E N 1.972 122.234 120.200 0.102 0.000 2.415 243 E HA -0.034 4.317 4.350 0.000 0.000 0.263 243 E C 0.202 176.901 176.600 0.164 0.000 0.995 243 E CA 0.051 56.531 56.400 0.133 0.000 0.915 243 E CB 0.825 30.594 29.700 0.116 0.000 0.951 243 E HN 0.723 nan 8.360 nan 0.000 0.449 244 A N 5.202 128.173 122.820 0.252 0.000 2.140 244 A HA 0.117 4.437 4.320 0.000 0.000 0.209 244 A C 0.161 177.937 177.584 0.321 0.000 1.181 244 A CA -0.181 52.030 52.037 0.290 0.000 0.824 244 A CB 0.269 19.482 19.000 0.355 0.000 0.879 244 A HN 0.609 nan 8.150 nan 0.000 0.480 245 F N 1.785 121.838 119.950 0.172 0.000 2.404 245 F HA 0.521 5.048 4.527 0.000 0.000 0.339 245 F C 0.378 176.146 175.800 -0.052 0.000 1.105 245 F CA -0.032 57.970 58.000 0.004 0.000 1.087 245 F CB 1.401 40.318 39.000 -0.138 0.000 1.143 245 F HN 0.106 nan 8.300 nan 0.000 0.491 246 S N 6.121 121.571 115.700 -0.417 0.000 2.564 246 S HA 0.765 5.235 4.470 0.000 0.000 0.274 246 S C -1.799 172.339 174.600 -0.771 0.000 1.124 246 S CA -0.887 57.074 58.200 -0.399 0.000 0.869 246 S CB 1.978 65.027 63.200 -0.251 0.000 1.105 246 S HN 0.731 nan 8.310 nan 0.000 0.472 247 L N 2.578 123.318 121.223 -0.805 0.000 2.385 247 L HA 0.686 5.026 4.340 0.000 0.000 0.273 247 L C -1.136 175.068 176.870 -1.109 0.000 0.990 247 L CA -0.051 54.315 54.840 -0.792 0.000 0.821 247 L CB 1.414 43.266 42.059 -0.346 0.000 1.279 247 L HN 0.979 nan 8.230 nan 0.000 0.412 248 H N 2.276 120.820 119.070 -0.876 0.000 2.907 248 H HA 0.780 5.336 4.556 0.000 0.000 0.361 248 H C -1.074 173.623 175.328 -1.052 0.000 1.194 248 H CA -0.771 54.655 56.048 -1.037 0.000 1.152 248 H CB 2.221 31.137 29.762 -1.411 0.000 1.867 248 H HN 0.613 nan 8.280 nan 0.000 0.561 249 S N -0.368 114.994 115.700 -0.563 0.000 2.757 249 S HA 0.622 5.092 4.470 0.000 0.000 0.285 249 S C -1.394 173.219 174.600 0.022 0.000 1.196 249 S CA -0.755 57.315 58.200 -0.216 0.000 0.856 249 S CB 1.970 65.050 63.200 -0.199 0.000 1.212 249 S HN 0.623 nan 8.310 nan 0.000 0.516 250 R N 0.527 121.093 120.500 0.110 0.000 2.707 250 R HA 0.480 4.820 4.340 0.000 0.000 0.272 250 R C -1.314 175.029 176.300 0.072 0.000 1.011 250 R CA -0.785 55.389 56.100 0.124 0.000 0.893 250 R CB 1.313 31.730 30.300 0.196 0.000 1.233 250 R HN 0.535 nan 8.270 nan 0.000 0.464 251 L N 2.779 124.037 121.223 0.059 0.000 2.418 251 L HA 0.066 4.406 4.340 0.000 0.000 0.274 251 L C 1.487 178.403 176.870 0.076 0.000 1.135 251 L CA -0.112 54.762 54.840 0.056 0.000 0.870 251 L CB 0.905 42.994 42.059 0.050 0.000 1.154 251 L HN 0.617 nan 8.230 nan 0.000 0.462 252 V N -0.555 119.412 119.914 0.089 0.000 3.621 252 V HA 0.219 4.339 4.120 0.000 0.000 0.263 252 V C 0.534 176.726 176.094 0.163 0.000 1.272 252 V CA 0.085 62.443 62.300 0.097 0.000 1.080 252 V CB -0.418 31.449 31.823 0.073 0.000 0.816 252 V HN 0.838 nan 8.190 nan 0.000 0.451 253 H N -0.826 118.266 119.070 0.036 0.000 2.974 253 H HA 0.731 5.287 4.556 0.000 0.000 0.366 253 H C -2.134 173.231 175.328 0.063 0.000 1.155 253 H CA -0.547 55.527 56.048 0.043 0.000 1.186 253 H CB 2.760 32.540 29.762 0.030 0.000 1.799 253 H HN 0.096 nan 8.280 nan 0.000 0.541 254 V N 4.698 124.561 119.914 -0.085 0.000 2.760 254 V HA 0.398 4.518 4.120 0.000 0.000 0.309 254 V C -0.993 174.990 176.094 -0.185 0.000 1.077 254 V CA -0.709 61.553 62.300 -0.063 0.000 0.910 254 V CB 2.004 33.901 31.823 0.124 0.000 1.008 254 V HN 0.798 nan 8.190 nan 0.000 0.424 255 K N 2.438 122.760 120.400 -0.131 0.000 2.587 255 K HA 0.623 4.943 4.320 0.000 0.000 0.276 255 K C -1.509 174.796 176.600 -0.493 0.000 0.956 255 K CA -1.121 55.014 56.287 -0.254 0.000 0.857 255 K CB 2.589 34.880 32.500 -0.347 0.000 1.431 255 K HN 0.478 nan 8.250 nan 0.000 0.420 256 K N 3.012 122.878 120.400 -0.890 0.000 2.159 256 K HA 0.411 4.731 4.320 0.000 0.000 0.266 256 K C -0.978 175.283 176.600 -0.566 0.000 0.975 256 K CA -0.736 54.822 56.287 -1.216 0.000 0.865 256 K CB 0.896 32.400 32.500 -1.661 0.000 1.087 256 K HN 0.622 nan 8.250 nan 0.000 0.446 257 L N 2.824 123.800 121.223 -0.410 0.000 2.352 257 L HA 0.386 4.726 4.340 0.000 0.000 0.269 257 L C 0.200 176.961 176.870 -0.182 0.000 1.034 257 L CA -1.174 53.535 54.840 -0.218 0.000 0.806 257 L CB 1.740 43.730 42.059 -0.115 0.000 1.244 257 L HN 0.632 nan 8.230 nan 0.000 0.447 258 Q N 1.588 121.316 119.800 -0.120 0.000 2.248 258 Q HA 0.397 4.737 4.340 0.000 0.000 0.263 258 Q C -2.352 173.607 176.000 -0.068 0.000 1.007 258 Q CA -1.862 53.888 55.803 -0.089 0.000 0.877 258 Q CB 1.778 30.473 28.738 -0.072 0.000 1.315 258 Q HN 0.289 nan 8.270 nan 0.000 0.454 259 P HA 0.005 nan 4.420 nan 0.000 0.265 259 P C 0.345 177.613 177.300 -0.054 0.000 1.222 259 P CA 0.867 63.936 63.100 -0.053 0.000 0.767 259 P CB 0.325 32.001 31.700 -0.041 0.000 0.801 260 G N 2.510 111.271 108.800 -0.066 0.000 2.255 260 G HA2 -0.156 3.804 3.960 0.000 0.000 0.196 260 G HA3 -0.156 3.804 3.960 0.000 0.000 0.196 260 G C -0.050 174.817 174.900 -0.055 0.000 0.998 260 G CA -0.465 44.599 45.100 -0.061 0.000 0.656 260 G HN 0.542 nan 8.290 nan 0.000 0.490 261 E N 1.333 121.502 120.200 -0.052 0.000 2.354 261 E HA 0.415 4.765 4.350 0.000 0.000 0.269 261 E C 0.064 176.651 176.600 -0.022 0.000 1.036 261 E CA 0.024 56.403 56.400 -0.035 0.000 0.876 261 E CB 0.856 30.535 29.700 -0.036 0.000 1.009 261 E HN 0.313 nan 8.360 nan 0.000 0.416 262 K N 1.183 121.580 120.400 -0.004 0.000 2.095 262 K HA 0.512 4.833 4.320 0.000 0.000 0.252 262 K C -0.721 175.915 176.600 0.059 0.000 0.977 262 K CA -0.754 55.548 56.287 0.025 0.000 0.900 262 K CB 1.674 34.181 32.500 0.013 0.000 1.060 262 K HN 0.174 nan 8.250 nan 0.000 0.449 263 V N 1.166 121.152 119.914 0.121 0.000 2.588 263 V HA 0.288 4.408 4.120 0.000 0.000 0.304 263 V C 0.066 176.198 176.094 0.063 0.000 1.042 263 V CA -0.604 61.756 62.300 0.100 0.000 0.877 263 V CB 1.362 33.281 31.823 0.160 0.000 0.996 263 V HN 1.045 nan 8.190 nan 0.000 0.425 264 S N 2.358 118.049 115.700 -0.015 0.000 3.756 264 S HA -0.191 4.279 4.470 0.000 0.000 0.640 264 S C -0.490 174.062 174.600 -0.080 0.000 2.059 264 S CA -0.072 58.087 58.200 -0.070 0.000 2.224 264 S CB -0.559 62.661 63.200 0.034 0.000 0.327 264 S HN 0.720 nan 8.310 nan 0.000 1.789 265 Y N 1.456 121.792 120.300 0.061 0.000 2.811 265 Y HA 0.258 4.808 4.550 0.000 0.000 0.334 265 Y C 1.895 177.828 175.900 0.054 0.000 1.247 265 Y CA 1.595 59.730 58.100 0.058 0.000 1.526 265 Y CB -0.242 38.259 38.460 0.068 0.000 1.284 265 Y HN 1.351 nan 8.280 nan 0.000 0.586 266 G N 1.939 110.857 108.800 0.196 0.000 2.189 266 G HA2 -0.186 3.774 3.960 0.000 0.000 0.267 266 G HA3 -0.186 3.774 3.960 0.000 0.000 0.267 266 G C 0.695 175.648 174.900 0.088 0.000 0.975 266 G CA 0.295 45.472 45.100 0.128 0.000 0.644 266 G HN 1.915 nan 8.290 nan 0.000 0.537 267 A N -1.674 121.189 122.820 0.073 0.000 2.511 267 A HA -0.113 4.207 4.320 0.000 0.000 0.297 267 A C 1.721 179.349 177.584 0.074 0.000 1.476 267 A CA 2.354 54.425 52.037 0.057 0.000 0.757 267 A CB -2.107 16.912 19.000 0.032 0.000 1.072 267 A HN 1.432 nan 8.150 nan 0.000 0.413 268 T N -1.290 113.327 114.554 0.104 0.000 2.777 268 T HA 0.019 4.369 4.350 0.000 0.000 0.266 268 T C 0.823 175.615 174.700 0.153 0.000 1.040 268 T CA 1.844 64.016 62.100 0.120 0.000 1.141 268 T CB -0.073 68.872 68.868 0.129 0.000 0.868 268 T HN 0.681 nan 8.240 nan 0.000 0.444 269 Y N 1.673 121.995 120.300 0.037 0.000 2.310 269 Y HA 0.438 4.988 4.550 0.000 0.000 0.326 269 Y C -0.481 175.430 175.900 0.019 0.000 1.151 269 Y CA -0.480 57.641 58.100 0.034 0.000 1.195 269 Y CB 1.140 39.621 38.460 0.035 0.000 1.210 269 Y HN -0.130 nan 8.280 nan 0.000 0.483 270 T N 5.244 119.407 114.554 -0.652 0.000 2.928 270 T HA 0.648 4.998 4.350 0.000 0.000 0.296 270 T C -0.832 173.419 174.700 -0.749 0.000 1.000 270 T CA -0.609 61.210 62.100 -0.467 0.000 0.989 270 T CB 1.047 69.763 68.868 -0.254 0.000 1.005 270 T HN 0.848 nan 8.240 nan 0.000 0.442 271 A N 2.448 125.040 122.820 -0.381 0.000 2.388 271 A HA 0.427 4.747 4.320 0.000 0.000 0.257 271 A C 0.858 178.345 177.584 -0.162 0.000 1.095 271 A CA -0.130 51.782 52.037 -0.210 0.000 0.791 271 A CB 0.458 19.450 19.000 -0.014 0.000 1.029 271 A HN 0.901 nan 8.150 nan 0.000 0.489 272 Q N -0.035 119.699 119.800 -0.110 0.000 2.402 272 Q HA 0.132 4.473 4.340 0.000 0.000 0.231 272 Q C 0.444 176.423 176.000 -0.035 0.000 0.888 272 Q CA 1.243 57.002 55.803 -0.074 0.000 0.938 272 Q CB 0.729 29.426 28.738 -0.068 0.000 1.086 272 Q HN 0.909 nan 8.270 nan 0.000 0.543 273 T N -1.430 113.116 114.554 -0.013 0.000 2.718 273 T HA 0.353 4.703 4.350 0.000 0.000 0.267 273 T C -0.609 174.087 174.700 -0.007 0.000 0.957 273 T CA -0.887 61.213 62.100 -0.000 0.000 1.025 273 T CB 0.926 69.807 68.868 0.023 0.000 1.355 273 T HN -0.140 nan 8.240 nan 0.000 0.572 274 E N 1.885 122.085 120.200 -0.000 0.000 2.129 274 E HA 0.237 4.587 4.350 0.000 0.000 0.283 274 E C -0.401 176.192 176.600 -0.012 0.000 1.080 274 E CA -0.241 56.139 56.400 -0.034 0.000 0.867 274 E CB 0.316 30.008 29.700 -0.013 0.000 1.056 274 E HN 0.555 nan 8.360 nan 0.000 0.404 275 E N 2.825 122.978 120.200 -0.079 0.000 2.343 275 E HA 0.337 4.687 4.350 0.000 0.000 0.270 275 E C -1.181 175.306 176.600 -0.188 0.000 0.895 275 E CA -1.038 55.359 56.400 -0.006 0.000 0.767 275 E CB 0.952 30.704 29.700 0.086 0.000 1.248 275 E HN 0.234 nan 8.360 nan 0.000 0.440 276 W N 2.073 123.378 121.300 0.008 0.000 2.338 276 W HA 0.362 5.022 4.660 0.000 0.000 0.307 276 W C -0.446 176.060 176.519 -0.021 0.000 1.167 276 W CA -0.512 56.824 57.345 -0.014 0.000 1.208 276 W CB 0.771 30.220 29.460 -0.019 0.000 1.228 276 W HN 0.330 nan 8.180 nan 0.000 0.499 277 I N 3.506 124.113 120.570 0.061 0.000 2.404 277 I HA 0.514 4.684 4.170 0.000 0.000 0.293 277 I C 0.638 176.762 176.117 0.011 0.000 0.992 277 I CA -0.634 60.676 61.300 0.016 0.000 1.149 277 I CB 0.969 38.946 38.000 -0.038 0.000 1.315 277 I HN 0.523 nan 8.210 nan 0.000 0.446 278 G N 3.948 112.758 108.800 0.016 0.000 2.420 278 G HA2 0.663 4.623 3.960 0.000 0.000 0.331 278 G HA3 0.663 4.623 3.960 0.000 0.000 0.331 278 G C -0.889 174.016 174.900 0.009 0.000 1.168 278 G CA -0.254 44.856 45.100 0.016 0.000 0.936 278 G HN 0.490 nan 8.290 nan 0.000 0.479 279 T N 1.471 116.046 114.554 0.034 0.000 2.807 279 T HA 0.570 4.920 4.350 0.000 0.000 0.279 279 T C 0.142 174.867 174.700 0.042 0.000 0.993 279 T CA -0.203 61.925 62.100 0.047 0.000 0.970 279 T CB 1.156 70.081 68.868 0.094 0.000 0.950 279 T HN 0.600 nan 8.240 nan 0.000 0.441 280 I N 0.776 121.354 120.570 0.013 0.000 2.603 280 I HA 0.612 4.782 4.170 0.000 0.000 0.300 280 I C -2.569 173.541 176.117 -0.011 0.000 1.017 280 I CA -3.313 57.982 61.300 -0.009 0.000 1.098 280 I CB 2.568 40.527 38.000 -0.068 0.000 1.279 280 I HN 0.272 nan 8.210 nan 0.000 0.437 281 P HA 0.382 nan 4.420 nan 0.000 0.214 281 P C -0.686 176.596 177.300 -0.031 0.000 1.826 281 P CA 0.239 63.340 63.100 0.002 0.000 0.977 281 P CB 0.252 31.974 31.700 0.036 0.000 1.930 282 I N 0.231 120.763 120.570 -0.063 0.000 2.722 282 I HA 0.686 4.856 4.170 0.000 0.000 0.292 282 I C -0.845 175.256 176.117 -0.026 0.000 1.267 282 I CA -0.573 60.673 61.300 -0.089 0.000 1.036 282 I CB 2.348 40.212 38.000 -0.227 0.000 1.281 282 I HN 0.194 nan 8.210 nan 0.000 0.423 283 G N 3.998 112.808 108.800 0.018 0.000 2.975 283 G HA2 0.235 4.195 3.960 0.000 0.000 0.291 283 G HA3 0.235 4.195 3.960 0.000 0.000 0.291 283 G C -0.345 174.636 174.900 0.136 0.000 1.334 283 G CA -0.109 45.027 45.100 0.059 0.000 0.843 283 G HN 0.689 nan 8.290 nan 0.000 0.548 284 Y N -1.183 119.196 120.300 0.131 0.000 2.333 284 Y HA 0.255 4.805 4.550 0.000 0.000 0.290 284 Y C 2.454 178.395 175.900 0.067 0.000 1.144 284 Y CA 1.255 59.407 58.100 0.088 0.000 1.228 284 Y CB -0.772 37.708 38.460 0.034 0.000 0.985 284 Y HN 0.340 nan 8.280 nan 0.000 0.542 285 A N 0.361 123.215 122.820 0.058 0.000 2.209 285 A HA -0.071 4.249 4.320 0.000 0.000 0.212 285 A C 1.406 179.020 177.584 0.049 0.000 1.158 285 A CA 1.254 53.347 52.037 0.093 0.000 0.742 285 A CB -0.541 18.457 19.000 -0.004 0.000 0.790 285 A HN 0.538 nan 8.150 nan 0.000 0.472 286 D N -1.410 119.021 120.400 0.050 0.000 2.349 286 D HA 0.240 4.880 4.640 0.000 0.000 0.214 286 D C 1.321 177.677 176.300 0.094 0.000 1.063 286 D CA 1.017 55.031 54.000 0.023 0.000 0.847 286 D CB 0.503 41.309 40.800 0.009 0.000 0.933 286 D HN 0.547 nan 8.370 nan 0.000 0.513 287 G N 0.837 109.724 108.800 0.145 0.000 2.176 287 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 287 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 287 G C 0.005 175.016 174.900 0.185 0.000 0.986 287 G CA -0.274 44.906 45.100 0.133 0.000 0.643 287 G HN 0.363 nan 8.290 nan 0.000 0.522 288 W N 3.792 125.106 121.300 0.023 0.000 1.912 288 W HA 0.573 5.233 4.660 0.000 0.000 0.399 288 W C 0.436 176.994 176.519 0.066 0.000 0.800 288 W CA -0.765 56.591 57.345 0.020 0.000 1.593 288 W CB -0.409 29.056 29.460 0.009 0.000 1.769 288 W HN 0.090 nan 8.180 nan 0.000 0.281 289 L N 3.857 125.015 121.223 -0.110 0.000 2.516 289 L HA -0.036 4.304 4.340 0.000 0.000 0.288 289 L C 1.942 178.727 176.870 -0.141 0.000 1.246 289 L CA 0.269 55.054 54.840 -0.092 0.000 0.844 289 L CB 0.272 42.244 42.059 -0.146 0.000 1.106 289 L HN 0.343 nan 8.230 nan 0.000 0.509 290 R N 0.906 121.360 120.500 -0.077 0.000 2.139 290 R HA -0.191 4.149 4.340 0.000 0.000 0.243 290 R C 2.161 178.396 176.300 -0.108 0.000 1.145 290 R CA 1.498 57.558 56.100 -0.066 0.000 0.976 290 R CB -0.263 29.965 30.300 -0.121 0.000 0.866 290 R HN 0.494 nan 8.270 nan 0.000 0.449 291 R N 0.884 121.302 120.500 -0.136 0.000 2.241 291 R HA -0.081 4.259 4.340 0.000 0.000 0.224 291 R C 1.198 177.425 176.300 -0.122 0.000 1.101 291 R CA 0.860 56.893 56.100 -0.111 0.000 0.995 291 R CB -0.044 30.186 30.300 -0.116 0.000 0.870 291 R HN 0.209 nan 8.270 nan 0.000 0.463 292 L N 1.421 122.509 121.223 -0.226 0.000 2.645 292 L HA 0.008 4.348 4.340 0.000 0.000 0.234 292 L C 1.865 178.683 176.870 -0.087 0.000 1.165 292 L CA 0.030 54.709 54.840 -0.268 0.000 0.944 292 L CB 0.033 41.685 42.059 -0.677 0.000 1.149 292 L HN 0.320 nan 8.230 nan 0.000 0.446 293 Q N -1.322 118.419 119.800 -0.097 0.000 2.364 293 Q HA -0.187 4.153 4.340 0.000 0.000 0.207 293 Q C 0.769 176.676 176.000 -0.155 0.000 0.970 293 Q CA 1.483 57.209 55.803 -0.128 0.000 0.888 293 Q CB -0.281 28.326 28.738 -0.219 0.000 0.951 293 Q HN 0.549 nan 8.270 nan 0.000 0.469 294 H N -1.122 118.019 119.070 0.118 0.000 2.487 294 H HA 0.258 4.814 4.556 0.000 0.000 0.290 294 H C -0.740 174.692 175.328 0.174 0.000 1.081 294 H CA -0.794 55.342 56.048 0.146 0.000 1.116 294 H CB 0.364 30.227 29.762 0.168 0.000 1.560 294 H HN 0.169 nan 8.280 nan 0.000 0.548 295 F N 1.839 121.777 119.950 -0.020 0.000 2.355 295 F HA 0.288 4.815 4.527 -0.000 0.000 0.340 295 F C 0.421 176.254 175.800 0.056 0.000 1.067 295 F CA -0.858 57.034 58.000 -0.181 0.000 1.116 295 F CB 0.854 39.630 39.000 -0.373 0.000 1.582 295 F HN 0.134 nan 8.300 nan 0.000 0.512 296 H N -0.430 118.222 119.070 -0.697 0.000 2.977 296 H HA 0.650 5.206 4.556 0.000 0.000 0.350 296 H C -1.646 173.462 175.328 -0.367 0.000 1.238 296 H CA -0.782 55.020 56.048 -0.410 0.000 1.124 296 H CB 0.690 30.222 29.762 -0.383 0.000 1.866 296 H HN 0.623 nan 8.280 nan 0.000 0.550 297 V N -0.842 118.959 119.914 -0.188 0.000 3.155 297 V HA 0.639 4.760 4.120 0.000 0.000 0.313 297 V C -0.768 175.286 176.094 -0.067 0.000 1.162 297 V CA -1.257 60.936 62.300 -0.178 0.000 1.048 297 V CB 2.021 33.769 31.823 -0.125 0.000 1.092 297 V HN 0.654 nan 8.190 nan 0.000 0.447 298 L N 1.934 123.115 121.223 -0.070 0.000 2.296 298 L HA 0.786 5.126 4.340 0.000 0.000 0.286 298 L C -0.982 175.873 176.870 -0.025 0.000 1.023 298 L CA -0.791 54.038 54.840 -0.019 0.000 0.812 298 L CB 1.757 43.809 42.059 -0.012 0.000 1.223 298 L HN 0.600 nan 8.230 nan 0.000 0.421 299 V N 0.590 120.497 119.914 -0.011 0.000 2.525 299 V HA 0.267 4.387 4.120 0.000 0.000 0.299 299 V C -0.170 175.919 176.094 -0.009 0.000 1.034 299 V CA -0.665 61.628 62.300 -0.012 0.000 0.863 299 V CB 1.428 33.245 31.823 -0.011 0.000 0.999 299 V HN 0.844 nan 8.190 nan 0.000 0.423 300 D N 3.956 124.351 120.400 -0.008 0.000 2.697 300 D HA -0.158 4.482 4.640 0.000 0.000 0.238 300 D C 1.342 177.636 176.300 -0.009 0.000 1.152 300 D CA 2.068 56.062 54.000 -0.010 0.000 0.666 300 D CB -1.078 39.711 40.800 -0.018 0.000 1.037 300 D HN 1.840 nan 8.370 nan 0.000 0.423 301 G N -0.077 108.720 108.800 -0.004 0.000 2.166 301 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 301 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 301 G C 0.194 175.093 174.900 -0.002 0.000 0.986 301 G CA 0.969 46.068 45.100 -0.002 0.000 0.683 301 G HN 0.669 nan 8.290 nan 0.000 0.527 302 Q N -0.719 119.079 119.800 -0.003 0.000 2.423 302 Q HA 0.566 4.906 4.340 0.000 0.000 0.278 302 Q C -0.341 175.661 176.000 0.003 0.000 1.097 302 Q CA -1.065 54.734 55.803 -0.006 0.000 0.809 302 Q CB 1.769 30.500 28.738 -0.012 0.000 1.391 302 Q HN 0.209 nan 8.270 nan 0.000 0.428 303 K N 0.809 121.203 120.400 -0.010 0.000 2.298 303 K HA 0.614 4.934 4.320 0.000 0.000 0.280 303 K C -0.894 175.698 176.600 -0.013 0.000 1.032 303 K CA -0.250 56.036 56.287 -0.002 0.000 0.958 303 K CB 1.012 33.406 32.500 -0.177 0.000 0.978 303 K HN 0.620 nan 8.250 nan 0.000 0.472 304 A N 4.759 127.596 122.820 0.028 0.000 2.402 304 A HA 0.447 4.767 4.320 0.000 0.000 0.291 304 A C -2.585 175.018 177.584 0.032 0.000 1.051 304 A CA -1.603 50.442 52.037 0.013 0.000 0.716 304 A CB 1.235 20.240 19.000 0.009 0.000 1.223 304 A HN 0.419 nan 8.150 nan 0.000 0.425 305 P HA 0.345 nan 4.420 nan 0.000 0.274 305 P C -0.457 176.845 177.300 0.003 0.000 1.231 305 P CA -0.064 63.054 63.100 0.029 0.000 0.790 305 P CB 0.869 32.584 31.700 0.025 0.000 0.951 306 I N 1.540 122.130 120.570 0.033 0.000 2.441 306 I HA 0.145 4.315 4.170 0.000 0.000 0.287 306 I C 0.492 176.571 176.117 -0.064 0.000 1.049 306 I CA -0.359 60.955 61.300 0.024 0.000 1.381 306 I CB 1.074 39.145 38.000 0.119 0.000 1.409 306 I HN 0.032 nan 8.210 nan 0.000 0.523 307 V N 6.391 126.209 119.914 -0.159 0.000 2.448 307 V HA 0.787 4.907 4.120 0.000 0.000 0.295 307 V C 0.450 176.402 176.094 -0.236 0.000 1.025 307 V CA 0.362 62.429 62.300 -0.389 0.000 0.859 307 V CB 1.023 32.424 31.823 -0.704 0.000 0.988 307 V HN 1.092 nan 8.190 nan 0.000 0.431 308 G N 6.239 114.961 108.800 -0.129 0.000 2.725 308 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 308 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 308 G C -0.337 174.579 174.900 0.027 0.000 1.357 308 G CA -0.450 44.667 45.100 0.028 0.000 0.866 308 G HN 0.771 nan 8.290 nan 0.000 0.548 309 R N -0.780 119.769 120.500 0.083 0.000 2.531 309 R HA 0.486 4.826 4.340 0.000 0.000 0.273 309 R C 0.757 177.150 176.300 0.156 0.000 1.070 309 R CA -0.558 55.605 56.100 0.106 0.000 1.112 309 R CB 0.549 30.948 30.300 0.165 0.000 1.049 309 R HN 0.436 nan 8.270 nan 0.000 0.508 310 I N 1.965 122.635 120.570 0.167 0.000 2.428 310 I HA 0.084 4.254 4.170 0.000 0.000 0.289 310 I C 0.481 176.789 176.117 0.318 0.000 1.019 310 I CA -0.291 61.146 61.300 0.229 0.000 1.351 310 I CB 1.014 39.158 38.000 0.240 0.000 1.412 310 I HN 0.611 nan 8.210 nan 0.000 0.513 311 C N 5.119 124.563 119.300 0.239 0.000 2.352 311 C HA 0.233 4.693 4.460 0.000 0.000 0.387 311 C C 1.987 176.785 174.990 -0.320 0.000 1.294 311 C CA -0.522 58.590 59.018 0.158 0.000 2.137 311 C CB 1.368 29.246 27.740 0.230 0.000 2.146 311 C HN 0.891 nan 8.230 nan 0.000 0.559 312 M N 0.946 120.165 119.600 -0.636 0.000 2.132 312 M HA -0.114 4.366 4.480 0.000 0.000 0.263 312 M C 0.760 176.782 176.300 -0.462 0.000 1.065 312 M CA 1.969 56.618 55.300 -1.086 0.000 1.122 312 M CB -0.110 32.109 32.600 -0.636 0.000 1.365 312 M HN 0.707 nan 8.290 nan 0.000 0.411 313 D N -0.627 119.648 120.400 -0.208 0.000 2.500 313 D HA 0.104 4.744 4.640 0.000 0.000 0.217 313 D C -0.043 176.233 176.300 -0.040 0.000 1.159 313 D CA 0.132 54.074 54.000 -0.096 0.000 0.828 313 D CB 0.523 41.290 40.800 -0.055 0.000 1.039 313 D HN 0.549 nan 8.370 nan 0.000 0.512 314 Q N 0.196 119.985 119.800 -0.018 0.000 2.575 314 Q HA 0.578 4.918 4.340 0.000 0.000 0.290 314 Q C -0.996 175.036 176.000 0.052 0.000 0.963 314 Q CA -0.992 54.819 55.803 0.014 0.000 0.783 314 Q CB 2.269 31.020 28.738 0.022 0.000 1.467 314 Q HN 0.163 nan 8.270 nan 0.000 0.402 315 C N -1.049 118.280 119.300 0.049 0.000 3.288 315 C HA 0.893 5.353 4.460 0.000 0.000 0.318 315 C C -1.002 174.009 174.990 0.036 0.000 1.356 315 C CA -0.808 58.254 59.018 0.073 0.000 1.359 315 C CB 0.996 28.817 27.740 0.136 0.000 1.688 315 C HN 0.900 nan 8.230 nan 0.000 0.467 316 M N 2.279 121.893 119.600 0.023 0.000 2.537 316 M HA 0.827 5.307 4.480 0.000 0.000 0.324 316 M C -0.207 176.072 176.300 -0.035 0.000 1.187 316 M CA -0.947 54.346 55.300 -0.012 0.000 0.993 316 M CB 1.403 33.984 32.600 -0.032 0.000 1.666 316 M HN 0.833 nan 8.290 nan 0.000 0.461 317 I N -1.805 118.740 120.570 -0.042 0.000 2.802 317 I HA 0.626 4.796 4.170 0.000 0.000 0.298 317 I C -0.681 175.409 176.117 -0.045 0.000 1.176 317 I CA -1.072 60.200 61.300 -0.047 0.000 1.025 317 I CB 2.111 40.101 38.000 -0.018 0.000 1.243 317 I HN 0.546 nan 8.210 nan 0.000 0.424 318 R N 4.571 125.038 120.500 -0.055 0.000 2.347 318 R HA 0.562 4.902 4.340 0.000 0.000 0.304 318 R C -1.159 175.164 176.300 0.038 0.000 1.072 318 R CA -0.426 55.672 56.100 -0.002 0.000 0.980 318 R CB 0.740 31.044 30.300 0.007 0.000 0.986 318 R HN 0.696 nan 8.270 nan 0.000 0.448 319 L N 6.462 127.737 121.223 0.086 0.000 2.375 319 L HA 0.371 4.711 4.340 0.000 0.000 0.268 319 L C -1.040 175.881 176.870 0.085 0.000 1.058 319 L CA -2.006 52.883 54.840 0.082 0.000 0.803 319 L CB 1.492 43.615 42.059 0.107 0.000 1.212 319 L HN 0.542 nan 8.230 nan 0.000 0.451 320 P HA 0.000 nan 4.420 nan 0.000 0.221 320 P C 0.430 177.730 177.300 -0.001 0.000 1.150 320 P CA 0.805 63.916 63.100 0.017 0.000 0.800 320 P CB 0.564 32.257 31.700 -0.012 0.000 0.787 321 G N -0.560 108.199 108.800 -0.069 0.000 2.341 321 G HA2 0.272 4.232 3.960 0.000 0.000 0.299 321 G HA3 0.272 4.232 3.960 0.000 0.000 0.299 321 G C -3.284 171.251 174.900 -0.607 0.000 1.274 321 G CA -0.797 44.124 45.100 -0.299 0.000 0.853 321 G HN -0.255 nan 8.290 nan 0.000 0.493 322 P HA 0.301 nan 4.420 nan 0.000 0.264 322 P C -0.480 176.539 177.300 -0.470 0.000 1.236 322 P CA 0.295 62.705 63.100 -1.151 0.000 0.811 322 P CB 0.519 31.318 31.700 -1.502 0.000 0.840 323 L N 6.585 127.656 121.223 -0.253 0.000 2.334 323 L HA 0.523 4.863 4.340 0.000 0.000 0.272 323 L C -1.693 175.135 176.870 -0.070 0.000 1.020 323 L CA -2.474 52.290 54.840 -0.127 0.000 0.812 323 L CB 1.803 43.822 42.059 -0.067 0.000 1.264 323 L HN 0.222 nan 8.230 nan 0.000 0.439 324 P HA 0.091 nan 4.420 nan 0.000 0.274 324 P C -0.609 176.701 177.300 0.017 0.000 1.231 324 P CA -0.315 62.777 63.100 -0.013 0.000 0.790 324 P CB 1.142 32.833 31.700 -0.016 0.000 0.951 325 V N 1.923 121.860 119.914 0.039 0.000 2.655 325 V HA 0.331 4.451 4.120 0.000 0.000 0.300 325 V C 1.660 177.779 176.094 0.042 0.000 1.044 325 V CA 1.826 64.160 62.300 0.057 0.000 1.095 325 V CB -0.098 31.773 31.823 0.080 0.000 0.952 325 V HN 1.095 nan 8.190 nan 0.000 0.485 326 G N 3.499 112.328 108.800 0.049 0.000 2.179 326 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 326 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 326 G C 0.304 175.233 174.900 0.049 0.000 0.990 326 G CA -0.009 45.119 45.100 0.046 0.000 0.646 326 G HN 0.731 nan 8.290 nan 0.000 0.517 327 T N 1.808 116.386 114.554 0.040 0.000 2.888 327 T HA 0.359 4.709 4.350 0.000 0.000 0.301 327 T C 0.589 175.319 174.700 0.050 0.000 1.001 327 T CA 0.405 62.525 62.100 0.033 0.000 1.147 327 T CB 1.378 70.254 68.868 0.013 0.000 0.931 327 T HN 0.453 nan 8.240 nan 0.000 0.541 328 K N 2.847 123.284 120.400 0.060 0.000 2.401 328 K HA 0.263 4.583 4.320 0.000 0.000 0.278 328 K C -0.867 175.748 176.600 0.024 0.000 1.018 328 K CA -0.257 56.078 56.287 0.079 0.000 0.981 328 K CB 0.334 32.888 32.500 0.090 0.000 0.933 328 K HN 0.312 nan 8.250 nan 0.000 0.477 329 V N 3.470 123.377 119.914 -0.010 0.000 2.555 329 V HA 0.257 4.377 4.120 0.000 0.000 0.302 329 V C -0.472 175.560 176.094 -0.104 0.000 1.038 329 V CA -0.741 61.522 62.300 -0.062 0.000 0.887 329 V CB 2.094 33.861 31.823 -0.092 0.000 0.991 329 V HN 0.839 nan 8.190 nan 0.000 0.434 330 T N 5.711 120.208 114.554 -0.094 0.000 2.786 330 T HA 0.418 4.768 4.350 0.000 0.000 0.283 330 T C 0.762 175.324 174.700 -0.230 0.000 0.992 330 T CA -0.427 61.595 62.100 -0.129 0.000 0.954 330 T CB 1.238 70.105 68.868 -0.002 0.000 0.934 330 T HN 0.332 nan 8.240 nan 0.000 0.440 331 L N 2.734 123.735 121.223 -0.370 0.000 2.298 331 L HA 0.432 4.772 4.340 0.000 0.000 0.209 331 L C 0.523 177.330 176.870 -0.104 0.000 1.084 331 L CA 1.139 55.758 54.840 -0.367 0.000 0.816 331 L CB -0.219 41.348 42.059 -0.820 0.000 0.967 331 L HN 0.582 nan 8.230 nan 0.000 0.460 332 I N -0.696 119.762 120.570 -0.187 0.000 2.534 332 I HA 0.574 4.744 4.170 0.000 0.000 0.286 332 I C 0.062 176.074 176.117 -0.175 0.000 1.094 332 I CA -0.359 60.907 61.300 -0.056 0.000 1.055 332 I CB 1.904 39.932 38.000 0.047 0.000 1.225 332 I HN 0.153 nan 8.210 nan 0.000 0.435 333 G N 5.006 113.764 108.800 -0.070 0.000 2.340 333 G HA2 0.109 4.069 3.960 0.000 0.000 0.282 333 G HA3 0.109 4.069 3.960 0.000 0.000 0.282 333 G C -1.927 172.974 174.900 0.002 0.000 1.312 333 G CA -0.994 44.075 45.100 -0.052 0.000 0.942 333 G HN 0.626 nan 8.290 nan 0.000 0.495 334 R N 0.035 120.551 120.500 0.028 0.000 2.589 334 R HA 0.708 5.048 4.340 0.000 0.000 0.293 334 R C -0.963 175.356 176.300 0.032 0.000 0.963 334 R CA -0.555 55.562 56.100 0.029 0.000 0.905 334 R CB 1.393 31.708 30.300 0.025 0.000 1.144 334 R HN 0.526 nan 8.270 nan 0.000 0.459 335 Q N 2.670 122.483 119.800 0.022 0.000 2.589 335 Q HA 0.268 4.608 4.340 0.000 0.000 0.245 335 Q C -0.261 175.746 176.000 0.012 0.000 0.931 335 Q CA 0.222 56.035 55.803 0.017 0.000 0.730 335 Q CB 1.884 30.630 28.738 0.014 0.000 1.315 335 Q HN 1.059 nan 8.270 nan 0.000 0.469 336 G N 3.058 111.863 108.800 0.008 0.000 2.557 336 G HA2 -0.332 3.628 3.960 0.000 0.000 0.292 336 G HA3 -0.332 3.628 3.960 0.000 0.000 0.292 336 G C 0.290 175.195 174.900 0.009 0.000 1.162 336 G CA 0.464 45.568 45.100 0.006 0.000 0.964 336 G HN 0.638 nan 8.290 nan 0.000 0.541 337 D N 1.907 122.313 120.400 0.009 0.000 2.346 337 D HA 0.161 4.801 4.640 0.000 0.000 0.206 337 D C 0.915 177.225 176.300 0.017 0.000 1.001 337 D CA 0.550 54.557 54.000 0.012 0.000 0.871 337 D CB 0.191 40.996 40.800 0.008 0.000 0.943 337 D HN 0.490 nan 8.370 nan 0.000 0.518 338 E N 0.762 120.973 120.200 0.019 0.000 2.319 338 E HA 0.374 4.724 4.350 0.000 0.000 0.268 338 E C -0.360 176.262 176.600 0.036 0.000 1.050 338 E CA -0.448 55.969 56.400 0.029 0.000 0.878 338 E CB 2.897 32.614 29.700 0.029 0.000 1.066 338 E HN -0.189 nan 8.360 nan 0.000 0.406 339 V N 2.838 122.783 119.914 0.052 0.000 2.969 339 V HA 0.435 4.555 4.120 0.000 0.000 0.304 339 V C -1.579 174.561 176.094 0.076 0.000 1.192 339 V CA -0.602 61.730 62.300 0.053 0.000 0.962 339 V CB 1.853 33.706 31.823 0.050 0.000 1.045 339 V HN 0.546 nan 8.190 nan 0.000 0.428 340 I N 5.771 126.380 120.570 0.066 0.000 2.447 340 I HA 0.552 4.722 4.170 0.000 0.000 0.287 340 I C 0.172 176.354 176.117 0.108 0.000 1.023 340 I CA -0.317 61.043 61.300 0.101 0.000 1.083 340 I CB 2.212 40.247 38.000 0.059 0.000 1.245 340 I HN 0.791 nan 8.210 nan 0.000 0.434 341 S N 5.290 121.067 115.700 0.129 0.000 2.722 341 S HA 0.551 5.022 4.470 0.000 0.000 0.292 341 S C 0.965 175.631 174.600 0.110 0.000 1.135 341 S CA -0.801 57.462 58.200 0.106 0.000 1.003 341 S CB 1.922 65.176 63.200 0.089 0.000 1.067 341 S HN 0.563 nan 8.310 nan 0.000 0.546 342 I N 0.728 121.349 120.570 0.085 0.000 2.361 342 I HA -0.161 4.009 4.170 0.000 0.000 0.251 342 I C 1.600 177.734 176.117 0.028 0.000 1.133 342 I CA 1.189 62.519 61.300 0.051 0.000 1.413 342 I CB -0.322 37.695 38.000 0.029 0.000 1.073 342 I HN 0.659 nan 8.210 nan 0.000 0.424 343 D N 0.756 121.181 120.400 0.043 0.000 2.178 343 D HA -0.165 4.475 4.640 0.000 0.000 0.202 343 D C 1.689 178.016 176.300 0.045 0.000 0.974 343 D CA 1.120 55.141 54.000 0.035 0.000 0.841 343 D CB -0.228 40.597 40.800 0.041 0.000 0.953 343 D HN 0.335 nan 8.370 nan 0.000 0.478 344 D N 0.335 120.791 120.400 0.095 0.000 2.097 344 D HA -0.099 4.542 4.640 0.000 0.000 0.195 344 D C 2.367 178.689 176.300 0.037 0.000 0.989 344 D CA 0.504 54.605 54.000 0.168 0.000 0.827 344 D CB -0.201 40.788 40.800 0.315 0.000 0.966 344 D HN 0.069 nan 8.370 nan 0.000 0.456 345 V N 1.748 121.620 119.914 -0.070 0.000 2.295 345 V HA -0.243 3.877 4.120 0.000 0.000 0.246 345 V C 2.611 178.541 176.094 -0.272 0.000 1.049 345 V CA 1.808 63.887 62.300 -0.368 0.000 1.024 345 V CB -0.918 30.781 31.823 -0.207 0.000 0.648 345 V HN 0.166 nan 8.190 nan 0.000 0.447 346 A N 0.244 122.985 122.820 -0.131 0.000 1.892 346 A HA -0.303 4.017 4.320 0.000 0.000 0.218 346 A C 2.452 179.979 177.584 -0.096 0.000 1.188 346 A CA 2.307 54.285 52.037 -0.098 0.000 0.631 346 A CB -0.664 18.312 19.000 -0.040 0.000 0.822 346 A HN 0.479 nan 8.150 nan 0.000 0.447 347 R N -1.383 119.076 120.500 -0.068 0.000 2.091 347 R HA -0.216 4.124 4.340 0.000 0.000 0.238 347 R C 2.007 178.219 176.300 -0.146 0.000 1.136 347 R CA 2.130 58.184 56.100 -0.076 0.000 0.959 347 R CB -0.493 29.789 30.300 -0.031 0.000 0.856 347 R HN 0.696 nan 8.270 nan 0.000 0.437 348 H N -0.235 118.709 119.070 -0.209 0.000 2.457 348 H HA 0.027 4.583 4.556 0.000 0.000 0.294 348 H C 1.728 176.912 175.328 -0.239 0.000 1.064 348 H CA 1.422 57.322 56.048 -0.247 0.000 1.330 348 H CB 0.183 29.636 29.762 -0.515 0.000 1.395 348 H HN 0.148 nan 8.280 nan 0.000 0.541 349 L N -0.144 120.980 121.223 -0.164 0.000 2.509 349 L HA 0.018 4.358 4.340 0.000 0.000 0.222 349 L C 0.146 176.943 176.870 -0.121 0.000 1.123 349 L CA 0.367 55.108 54.840 -0.166 0.000 0.856 349 L CB 0.200 42.138 42.059 -0.202 0.000 0.985 349 L HN 0.297 nan 8.230 nan 0.000 0.456 350 E N 0.895 121.027 120.200 -0.113 0.000 2.287 350 E HA -0.167 4.183 4.350 0.000 0.000 0.229 350 E C -0.278 176.278 176.600 -0.074 0.000 1.194 350 E CA 0.499 56.845 56.400 -0.089 0.000 0.704 350 E CB -1.586 28.065 29.700 -0.083 0.000 1.216 350 E HN 0.553 nan 8.360 nan 0.000 0.381 351 T N -1.979 112.533 114.554 -0.069 0.000 2.669 351 T HA 0.755 5.105 4.350 0.000 0.000 0.283 351 T C 0.549 175.236 174.700 -0.023 0.000 1.019 351 T CA -0.898 61.172 62.100 -0.051 0.000 1.039 351 T CB 1.325 70.158 68.868 -0.059 0.000 1.374 351 T HN 0.290 nan 8.240 nan 0.000 0.523 352 I N -0.025 120.549 120.570 0.007 0.000 2.664 352 I HA 0.493 4.663 4.170 0.000 0.000 0.308 352 I C 1.062 177.238 176.117 0.099 0.000 0.984 352 I CA -1.159 60.189 61.300 0.079 0.000 1.213 352 I CB 1.009 39.089 38.000 0.133 0.000 1.379 352 I HN 0.698 nan 8.210 nan 0.000 0.501 353 N N 2.498 121.263 118.700 0.109 0.000 2.272 353 N HA -0.264 4.476 4.740 0.000 0.000 0.185 353 N C 1.260 176.796 175.510 0.042 0.000 1.014 353 N CA 1.534 54.605 53.050 0.036 0.000 0.870 353 N CB -0.930 37.550 38.487 -0.011 0.000 0.975 353 N HN 0.783 nan 8.380 nan 0.000 0.433 354 Y N 0.768 121.044 120.300 -0.039 0.000 2.151 354 Y HA -0.137 4.413 4.550 0.000 0.000 0.284 354 Y C 2.538 178.349 175.900 -0.149 0.000 1.166 354 Y CA 1.549 59.600 58.100 -0.082 0.000 1.163 354 Y CB -0.473 37.921 38.460 -0.109 0.000 0.974 354 Y HN 0.271 nan 8.280 nan 0.000 0.511 355 E N -0.151 120.086 120.200 0.061 0.000 2.347 355 E HA -0.104 4.246 4.350 0.000 0.000 0.196 355 E C 1.944 178.495 176.600 -0.081 0.000 1.008 355 E CA 0.638 57.015 56.400 -0.038 0.000 0.852 355 E CB 0.055 29.726 29.700 -0.047 0.000 0.783 355 E HN 0.276 nan 8.360 nan 0.000 0.505 356 V N 1.970 121.828 119.914 -0.092 0.000 2.239 356 V HA -0.138 3.982 4.120 0.000 0.000 0.242 356 V C -0.766 175.194 176.094 -0.223 0.000 1.038 356 V CA 1.938 64.159 62.300 -0.133 0.000 1.002 356 V CB -1.419 30.335 31.823 -0.116 0.000 0.641 356 V HN 0.331 nan 8.190 nan 0.000 0.449 357 P HA -0.127 nan 4.420 nan 0.000 0.218 357 P C 1.741 178.820 177.300 -0.368 0.000 1.149 357 P CA 1.445 64.147 63.100 -0.662 0.000 0.817 357 P CB -0.278 30.857 31.700 -0.940 0.000 0.785 358 C N -0.399 118.774 119.300 -0.213 0.000 2.419 358 C HA -0.054 4.406 4.460 0.000 0.000 0.281 358 C C 2.657 177.606 174.990 -0.068 0.000 1.336 358 C CA 1.658 60.604 59.018 -0.119 0.000 1.770 358 C CB -1.979 25.691 27.740 -0.116 0.000 1.929 358 C HN 0.323 nan 8.230 nan 0.000 0.509 359 T N 0.560 115.069 114.554 -0.076 0.000 3.067 359 T HA 0.146 4.496 4.350 0.000 0.000 0.257 359 T C 0.632 175.337 174.700 0.008 0.000 1.105 359 T CA 0.416 62.501 62.100 -0.025 0.000 1.104 359 T CB -0.104 68.742 68.868 -0.036 0.000 0.925 359 T HN 0.209 nan 8.240 nan 0.000 0.498 360 I N 4.366 124.928 120.570 -0.014 0.000 2.483 360 I HA 0.099 4.269 4.170 0.000 0.000 0.291 360 I C 1.264 177.407 176.117 0.043 0.000 1.112 360 I CA -0.288 61.039 61.300 0.044 0.000 1.350 360 I CB -0.904 37.150 38.000 0.090 0.000 1.419 360 I HN 0.246 nan 8.210 nan 0.000 0.523 361 S N 7.055 122.775 115.700 0.034 0.000 2.606 361 S HA 0.019 4.489 4.470 0.000 0.000 0.257 361 S C 1.387 175.967 174.600 -0.034 0.000 1.327 361 S CA -0.189 58.033 58.200 0.037 0.000 0.984 361 S CB 0.289 63.495 63.200 0.010 0.000 0.941 361 S HN 0.572 nan 8.310 nan 0.000 0.576 362 Y N -0.416 119.916 120.300 0.054 0.000 2.315 362 Y HA 0.013 4.563 4.550 0.000 0.000 0.288 362 Y C 2.372 178.301 175.900 0.048 0.000 1.154 362 Y CA 1.236 59.368 58.100 0.055 0.000 1.229 362 Y CB -0.654 37.840 38.460 0.056 0.000 0.980 362 Y HN 0.590 nan 8.280 nan 0.000 0.540 363 R N 0.638 120.473 120.500 -1.109 0.000 2.193 363 R HA 0.032 4.372 4.340 0.000 0.000 0.229 363 R C -0.264 175.868 176.300 -0.279 0.000 1.110 363 R CA 0.684 56.349 56.100 -0.726 0.000 0.988 363 R CB -0.082 29.790 30.300 -0.713 0.000 0.871 363 R HN 0.227 nan 8.270 nan 0.000 0.458 364 V N 3.085 122.873 119.914 -0.211 0.000 2.364 364 V HA 0.221 4.341 4.120 0.000 0.000 0.272 364 V C -2.163 173.850 176.094 -0.134 0.000 1.036 364 V CA -2.043 60.176 62.300 -0.135 0.000 0.880 364 V CB 1.309 33.077 31.823 -0.092 0.000 0.991 364 V HN 0.073 nan 8.190 nan 0.000 0.460 365 P HA 0.322 nan 4.420 nan 0.000 0.269 365 P C -0.654 176.475 177.300 -0.285 0.000 1.209 365 P CA -0.437 62.489 63.100 -0.290 0.000 0.776 365 P CB 0.565 31.865 31.700 -0.666 0.000 0.876 366 R N 2.127 122.467 120.500 -0.267 0.000 2.437 366 R HA 0.530 4.870 4.340 0.000 0.000 0.310 366 R C -0.589 175.378 176.300 -0.555 0.000 0.955 366 R CA -0.339 55.507 56.100 -0.424 0.000 0.851 366 R CB 0.567 30.593 30.300 -0.457 0.000 1.161 366 R HN 0.449 nan 8.270 nan 0.000 0.446 367 I N 4.608 124.884 120.570 -0.489 0.000 2.339 367 I HA 0.338 4.508 4.170 0.000 0.000 0.290 367 I C -0.621 175.222 176.117 -0.456 0.000 0.994 367 I CA -0.630 60.451 61.300 -0.365 0.000 1.191 367 I CB 0.910 38.829 38.000 -0.135 0.000 1.343 367 I HN 0.361 nan 8.210 nan 0.000 0.458 368 F N 5.907 125.788 119.950 -0.114 0.000 2.408 368 F HA 0.470 4.997 4.527 0.000 0.000 0.344 368 F C -0.175 175.500 175.800 -0.208 0.000 1.112 368 F CA -0.363 57.613 58.000 -0.041 0.000 1.096 368 F CB 0.757 39.754 39.000 -0.005 0.000 1.129 368 F HN 0.184 nan 8.300 nan 0.000 0.486 369 F N 2.254 122.318 119.950 0.190 0.000 2.469 369 F HA 0.720 5.247 4.527 0.000 0.000 0.332 369 F C -0.106 175.741 175.800 0.078 0.000 1.103 369 F CA -0.882 57.184 58.000 0.111 0.000 0.979 369 F CB 1.999 41.044 39.000 0.076 0.000 1.137 369 F HN 0.264 nan 8.300 nan 0.000 0.463 370 R N 0.904 121.515 120.500 0.185 0.000 2.522 370 R HA 0.401 4.741 4.340 0.000 0.000 0.283 370 R C -1.047 175.255 176.300 0.003 0.000 1.074 370 R CA -1.000 55.090 56.100 -0.015 0.000 0.925 370 R CB 0.249 30.486 30.300 -0.106 0.000 1.205 370 R HN 0.752 nan 8.270 nan 0.000 0.436 371 H N 3.649 122.764 119.070 0.074 0.000 2.839 371 H HA -0.195 4.361 4.556 0.000 0.000 0.298 371 H C -0.331 175.043 175.328 0.077 0.000 1.224 371 H CA 1.107 57.181 56.048 0.043 0.000 1.144 371 H CB -0.736 29.032 29.762 0.012 0.000 1.372 371 H HN 0.803 nan 8.280 nan 0.000 0.408 372 K N -1.937 118.578 120.400 0.193 0.000 3.349 372 K HA -0.282 4.038 4.320 0.000 0.000 0.310 372 K C 0.232 176.989 176.600 0.262 0.000 1.267 372 K CA 1.638 58.035 56.287 0.183 0.000 0.920 372 K CB -0.844 31.724 32.500 0.113 0.000 1.240 372 K HN 0.752 nan 8.250 nan 0.000 0.453 373 R N 0.188 120.855 120.500 0.279 0.000 2.807 373 R HA 0.547 4.887 4.340 0.000 0.000 0.276 373 R C -0.268 176.093 176.300 0.101 0.000 0.979 373 R CA -1.048 55.183 56.100 0.218 0.000 0.928 373 R CB 1.149 31.522 30.300 0.122 0.000 1.191 373 R HN -0.026 nan 8.270 nan 0.000 0.471 374 I N 2.902 123.406 120.570 -0.110 0.000 2.668 374 I HA -0.093 4.077 4.170 0.000 0.000 0.285 374 I C 1.314 177.329 176.117 -0.170 0.000 1.168 374 I CA 0.361 61.414 61.300 -0.410 0.000 1.424 374 I CB 0.764 38.517 38.000 -0.411 0.000 1.377 374 I HN 0.708 nan 8.210 nan 0.000 0.560 375 M N 5.262 124.782 119.600 -0.133 0.000 2.557 375 M HA 0.108 4.588 4.480 0.000 0.000 0.262 375 M C 0.186 176.484 176.300 -0.003 0.000 1.168 375 M CA 1.035 56.321 55.300 -0.025 0.000 1.194 375 M CB 0.619 33.231 32.600 0.020 0.000 1.311 375 M HN 0.735 nan 8.290 nan 0.000 0.489 376 E N -1.191 119.041 120.200 0.054 0.000 2.416 376 E HA 0.466 4.816 4.350 0.000 0.000 0.280 376 E C -1.525 175.179 176.600 0.174 0.000 1.055 376 E CA -1.079 55.378 56.400 0.095 0.000 0.825 376 E CB 1.888 31.638 29.700 0.083 0.000 1.312 376 E HN -0.031 nan 8.360 nan 0.000 0.452 377 V N 0.913 120.900 119.914 0.122 0.000 2.628 377 V HA 0.605 4.725 4.120 0.000 0.000 0.306 377 V C -0.422 175.759 176.094 0.145 0.000 1.045 377 V CA -0.754 61.600 62.300 0.091 0.000 0.905 377 V CB 1.639 33.508 31.823 0.078 0.000 0.997 377 V HN 0.698 nan 8.190 nan 0.000 0.436 378 R N 3.429 124.009 120.500 0.133 0.000 2.467 378 R HA 0.379 4.719 4.340 0.000 0.000 0.299 378 R C -1.013 175.330 176.300 0.071 0.000 1.120 378 R CA -0.431 55.768 56.100 0.165 0.000 0.940 378 R CB 0.719 31.229 30.300 0.350 0.000 1.161 378 R HN 0.733 nan 8.270 nan 0.000 0.506 379 N N 3.184 121.926 118.700 0.071 0.000 2.469 379 N HA 0.216 4.956 4.740 0.000 0.000 0.253 379 N C 0.444 176.013 175.510 0.099 0.000 0.970 379 N CA -0.076 53.009 53.050 0.058 0.000 0.940 379 N CB 1.900 40.441 38.487 0.089 0.000 1.128 379 N HN 0.678 nan 8.380 nan 0.000 0.503 380 A N 3.990 126.880 122.820 0.117 0.000 1.972 380 A HA -0.083 4.237 4.320 0.000 0.000 0.219 380 A C 1.508 179.200 177.584 0.181 0.000 1.169 380 A CA 1.092 53.228 52.037 0.165 0.000 0.635 380 A CB -0.575 18.566 19.000 0.235 0.000 0.810 380 A HN 0.799 nan 8.150 nan 0.000 0.446 381 I N -2.283 118.402 120.570 0.192 0.000 3.864 381 I HA 0.404 4.574 4.170 0.000 0.000 0.326 381 I C 0.773 176.974 176.117 0.141 0.000 1.444 381 I CA -0.339 61.073 61.300 0.186 0.000 1.195 381 I CB -0.573 37.565 38.000 0.229 0.000 1.124 381 I HN 0.070 nan 8.210 nan 0.000 0.407 382 G N 1.159 110.034 108.800 0.126 0.000 2.537 382 G HA2 0.597 4.557 3.960 0.000 0.000 0.273 382 G HA3 0.597 4.557 3.960 0.000 0.000 0.273 382 G C 0.353 175.313 174.900 0.100 0.000 1.189 382 G CA -0.147 45.023 45.100 0.118 0.000 0.881 382 G HN 0.593 nan 8.290 nan 0.000 0.535 383 R N 0.000 120.559 120.500 0.098 0.000 2.786 383 R HA 0.000 4.340 4.340 0.000 0.000 0.208 383 R CA 0.000 56.146 56.100 0.077 0.000 0.921 383 R CB 0.000 30.346 30.300 0.077 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535