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 1xql_1_B 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 KVSFGATYTA QTEEWIGTIP IGYADGWLRR LQHFHVLVDG DATA SEQUENCE QKAPIVGRIC MDQCMIRLPG PLPVGTKVTL IGRQGDEVIS IDDVARHLET DATA SEQUENCE INYEVPCTIS YRVPRIFFRH KRIMEVRNAI 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 0.000 175.551 175.510 0.068 0.000 1.280 2 N CA 0.000 53.095 53.050 0.075 0.000 0.885 2 N CB 0.000 38.550 38.487 0.106 0.000 1.341 3 D N -0.511 119.936 120.400 0.078 0.000 2.599 3 D HA 0.652 5.292 4.640 -0.000 0.000 0.252 3 D C -1.472 174.856 176.300 0.047 0.000 1.232 3 D CA -0.160 53.827 54.000 -0.021 0.000 0.819 3 D CB 2.095 42.805 40.800 -0.151 0.000 1.401 3 D HN 0.299 nan 8.370 nan 0.000 0.429 4 F N -0.920 118.835 119.950 -0.325 0.000 2.613 4 F HA 0.535 5.062 4.527 -0.000 0.000 0.310 4 F C -0.438 175.052 175.800 -0.517 0.000 1.085 4 F CA -0.773 57.065 58.000 -0.270 0.000 0.945 4 F CB 1.233 40.172 39.000 -0.102 0.000 1.298 4 F HN 0.211 nan 8.300 nan 0.000 0.455 5 H N -0.093 119.038 119.070 0.101 0.000 2.475 5 H HA 0.407 4.963 4.556 -0.000 0.000 0.276 5 H C -0.396 174.975 175.328 0.071 0.000 1.126 5 H CA -0.334 55.717 56.048 0.004 0.000 1.023 5 H CB 0.437 30.199 29.762 0.000 0.000 1.669 5 H HN 0.565 nan 8.280 nan 0.000 0.573 6 R N 0.517 121.162 120.500 0.242 0.000 2.686 6 R HA 0.175 4.515 4.340 -0.000 0.000 0.283 6 R C -1.102 175.391 176.300 0.323 0.000 0.978 6 R CA -0.695 55.539 56.100 0.224 0.000 0.897 6 R CB 1.216 31.629 30.300 0.188 0.000 1.192 6 R HN 0.081 nan 8.270 nan 0.000 0.457 7 D N 2.740 123.292 120.400 0.255 0.000 3.032 7 D HA 0.115 4.755 4.640 -0.000 0.000 0.241 7 D C -0.828 175.755 176.300 0.471 0.000 1.196 7 D CA 0.612 54.835 54.000 0.372 0.000 0.927 7 D CB 0.580 41.533 40.800 0.255 0.000 1.129 7 D HN 0.347 nan 8.370 nan 0.000 0.458 8 T N 0.725 115.552 114.554 0.454 0.000 2.928 8 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 8 T C -0.871 173.965 174.700 0.226 0.000 1.000 8 T CA -0.876 61.347 62.100 0.206 0.000 0.989 8 T CB 1.342 70.214 68.868 0.007 0.000 1.005 8 T HN 0.312 nan 8.240 nan 0.000 0.442 9 W N 1.762 122.954 121.300 -0.180 0.000 3.146 9 W HA 0.830 5.490 4.660 -0.000 0.000 0.319 9 W C -1.727 174.634 176.519 -0.263 0.000 1.258 9 W CA -1.399 55.753 57.345 -0.322 0.000 1.189 9 W CB 0.631 29.820 29.460 -0.450 0.000 1.412 9 W HN 0.769 nan 8.180 nan 0.000 0.567 10 A N 1.425 124.085 122.820 -0.267 0.000 2.340 10 A HA 0.781 5.101 4.320 -0.000 0.000 0.331 10 A C -1.019 176.376 177.584 -0.315 0.000 1.140 10 A CA -0.799 50.929 52.037 -0.514 0.000 0.801 10 A CB 1.369 19.980 19.000 -0.649 0.000 1.234 10 A HN 0.679 nan 8.150 nan 0.000 0.469 11 E N 0.498 120.482 120.200 -0.361 0.000 2.187 11 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 11 E C -1.490 174.971 176.600 -0.232 0.000 0.896 11 E CA -0.660 55.697 56.400 -0.071 0.000 0.766 11 E CB 2.339 32.162 29.700 0.206 0.000 1.142 11 E HN 0.341 nan 8.360 nan 0.000 0.408 12 V N 2.860 122.699 119.914 -0.125 0.000 2.378 12 V HA 0.116 4.236 4.120 -0.000 0.000 0.288 12 V C -0.555 175.690 176.094 0.252 0.000 1.016 12 V CA -0.786 61.530 62.300 0.026 0.000 0.840 12 V CB 1.619 33.438 31.823 -0.006 0.000 0.994 12 V HN 0.637 nan 8.190 nan 0.000 0.431 13 D N 4.518 125.057 120.400 0.232 0.000 2.422 13 D HA 0.247 4.887 4.640 -0.000 0.000 0.227 13 D C 1.048 177.490 176.300 0.237 0.000 1.190 13 D CA -0.066 54.069 54.000 0.224 0.000 0.905 13 D CB 1.085 41.953 40.800 0.113 0.000 1.034 13 D HN 0.464 nan 8.370 nan 0.000 0.507 14 L N 2.331 123.713 121.223 0.265 0.000 2.265 14 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 14 L C 1.492 178.449 176.870 0.144 0.000 1.117 14 L CA 0.625 55.590 54.840 0.208 0.000 0.782 14 L CB -0.039 42.127 42.059 0.179 0.000 0.914 14 L HN 0.294 nan 8.230 nan 0.000 0.441 15 D N 0.448 120.914 120.400 0.109 0.000 2.144 15 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 15 D C 2.252 178.635 176.300 0.140 0.000 0.978 15 D CA 1.404 55.452 54.000 0.080 0.000 0.833 15 D CB 0.109 40.934 40.800 0.043 0.000 0.961 15 D HN 0.311 nan 8.370 nan 0.000 0.470 16 A N 0.797 123.695 122.820 0.130 0.000 1.902 16 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 16 A C 2.368 180.023 177.584 0.119 0.000 1.181 16 A CA 0.814 52.925 52.037 0.124 0.000 0.623 16 A CB -0.675 18.397 19.000 0.120 0.000 0.818 16 A HN 0.168 nan 8.150 nan 0.000 0.443 17 I N -2.050 118.588 120.570 0.113 0.000 2.179 17 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 17 I C 2.454 178.610 176.117 0.065 0.000 1.088 17 I CA 1.792 63.118 61.300 0.043 0.000 1.357 17 I CB -0.433 37.582 38.000 0.026 0.000 1.051 17 I HN 0.534 nan 8.210 nan 0.000 0.409 18 Y N 2.083 122.385 120.300 0.002 0.000 2.081 18 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 18 Y C 2.243 178.142 175.900 -0.002 0.000 1.163 18 Y CA 2.056 60.151 58.100 -0.007 0.000 1.135 18 Y CB -0.352 38.098 38.460 -0.017 0.000 0.970 18 Y HN 0.203 nan 8.280 nan 0.000 0.498 19 D N -0.152 120.387 120.400 0.232 0.000 2.123 19 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 19 D C 1.791 178.110 176.300 0.031 0.000 0.992 19 D CA 1.455 55.532 54.000 0.128 0.000 0.833 19 D CB -0.489 40.398 40.800 0.144 0.000 0.954 19 D HN 0.424 nan 8.370 nan 0.000 0.455 20 N N 0.221 118.982 118.700 0.103 0.000 2.149 20 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 20 N C 1.984 177.607 175.510 0.189 0.000 1.019 20 N CA 0.499 53.686 53.050 0.228 0.000 0.857 20 N CB -0.353 38.257 38.487 0.205 0.000 0.997 20 N HN 0.124 nan 8.380 nan 0.000 0.426 21 V N 1.232 121.166 119.914 0.034 0.000 2.346 21 V HA -0.126 3.994 4.120 -0.000 0.000 0.244 21 V C 2.346 178.283 176.094 -0.263 0.000 1.037 21 V CA 1.304 63.548 62.300 -0.093 0.000 1.029 21 V CB -0.456 31.286 31.823 -0.135 0.000 0.663 21 V HN 0.317 nan 8.190 nan 0.000 0.454 22 E N 0.556 120.555 120.200 -0.335 0.000 2.118 22 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 22 E C 1.982 178.398 176.600 -0.307 0.000 0.992 22 E CA 1.771 57.967 56.400 -0.340 0.000 0.804 22 E CB -0.180 29.314 29.700 -0.344 0.000 0.741 22 E HN 0.726 nan 8.360 nan 0.000 0.458 23 N N -0.086 118.381 118.700 -0.388 0.000 2.223 23 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 23 N C 1.829 176.975 175.510 -0.608 0.000 1.016 23 N CA 0.658 53.312 53.050 -0.660 0.000 0.863 23 N CB -0.025 37.662 38.487 -1.333 0.000 0.983 23 N HN 0.124 nan 8.380 nan 0.000 0.429 24 L N 1.267 122.235 121.223 -0.425 0.000 2.109 24 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 24 L C 2.179 178.890 176.870 -0.265 0.000 1.086 24 L CA 1.376 56.037 54.840 -0.299 0.000 0.760 24 L CB -0.362 41.368 42.059 -0.548 0.000 0.910 24 L HN -0.078 nan 8.230 nan 0.000 0.437 25 R N 0.107 120.445 120.500 -0.271 0.000 2.105 25 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 25 R C 2.257 178.459 176.300 -0.163 0.000 1.135 25 R CA 1.669 57.646 56.100 -0.205 0.000 0.967 25 R CB -0.338 29.841 30.300 -0.201 0.000 0.861 25 R HN 0.363 nan 8.270 nan 0.000 0.442 26 R N -0.804 119.590 120.500 -0.177 0.000 2.275 26 R HA 0.037 4.377 4.340 -0.000 0.000 0.199 26 R C 1.463 177.696 176.300 -0.111 0.000 0.989 26 R CA 0.594 56.612 56.100 -0.136 0.000 1.016 26 R CB -0.052 30.160 30.300 -0.147 0.000 0.918 26 R HN 0.167 nan 8.270 nan 0.000 0.473 27 L N 0.171 121.324 121.223 -0.117 0.000 2.463 27 L HA 0.211 4.551 4.340 -0.000 0.000 0.219 27 L C 0.217 177.055 176.870 -0.053 0.000 1.088 27 L CA 0.811 55.610 54.840 -0.068 0.000 0.849 27 L CB 0.383 42.420 42.059 -0.037 0.000 1.012 27 L HN -0.047 nan 8.230 nan 0.000 0.468 28 L N 0.084 121.263 121.223 -0.072 0.000 2.416 28 L HA 0.400 4.740 4.340 -0.000 0.000 0.262 28 L C -2.014 174.828 176.870 -0.048 0.000 1.093 28 L CA -2.064 52.745 54.840 -0.053 0.000 0.801 28 L CB 0.228 42.246 42.059 -0.068 0.000 1.191 28 L HN -0.137 nan 8.230 nan 0.000 0.459 29 P HA 0.084 nan 4.420 nan 0.000 0.275 29 P C -0.406 176.865 177.300 -0.049 0.000 1.228 29 P CA -0.312 62.771 63.100 -0.028 0.000 0.786 29 P CB 0.554 32.250 31.700 -0.007 0.000 0.927 30 D N 0.824 121.194 120.400 -0.050 0.000 2.271 30 D HA -0.177 4.463 4.640 -0.000 0.000 0.207 30 D C 1.078 177.319 176.300 -0.098 0.000 0.983 30 D CA 1.353 55.311 54.000 -0.070 0.000 0.878 30 D CB -0.288 40.481 40.800 -0.051 0.000 0.920 30 D HN 0.548 nan 8.370 nan 0.000 0.479 31 D N -0.793 119.563 120.400 -0.075 0.000 2.349 31 D HA -0.040 4.600 4.640 -0.000 0.000 0.214 31 D C -0.021 176.211 176.300 -0.113 0.000 1.063 31 D CA 0.084 54.030 54.000 -0.091 0.000 0.847 31 D CB -0.162 40.632 40.800 -0.010 0.000 0.933 31 D HN -0.124 nan 8.370 nan 0.000 0.513 32 T N 1.012 115.518 114.554 -0.081 0.000 2.749 32 T HA 0.215 4.565 4.350 -0.000 0.000 0.295 32 T C -0.520 174.131 174.700 -0.082 0.000 0.936 32 T CA -0.290 61.807 62.100 -0.005 0.000 1.060 32 T CB 0.694 69.583 68.868 0.036 0.000 0.904 32 T HN 0.121 nan 8.240 nan 0.000 0.500 33 H N 1.583 120.661 119.070 0.012 0.000 2.505 33 H HA 0.468 5.024 4.556 -0.000 0.000 0.351 33 H C 0.155 175.464 175.328 -0.030 0.000 1.151 33 H CA -0.537 55.501 56.048 -0.018 0.000 1.339 33 H CB 0.607 30.355 29.762 -0.022 0.000 1.483 33 H HN 0.473 nan 8.280 nan 0.000 0.558 34 I N 2.723 123.333 120.570 0.067 0.000 2.355 34 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 34 I C -0.359 175.770 176.117 0.019 0.000 0.999 34 I CA -0.367 60.936 61.300 0.004 0.000 1.163 34 I CB 0.997 38.947 38.000 -0.084 0.000 1.316 34 I HN 0.405 nan 8.210 nan 0.000 0.454 35 M N 6.979 126.590 119.600 0.019 0.000 2.061 35 M HA 0.559 5.039 4.480 -0.000 0.000 0.346 35 M C -0.357 175.960 176.300 0.028 0.000 1.112 35 M CA -0.426 54.863 55.300 -0.018 0.000 1.021 35 M CB 0.992 33.535 32.600 -0.095 0.000 1.530 35 M HN 0.668 nan 8.290 nan 0.000 0.437 36 A N 5.082 127.910 122.820 0.014 0.000 2.409 36 A HA 0.487 4.807 4.320 -0.000 0.000 0.267 36 A C -0.443 177.142 177.584 0.002 0.000 1.127 36 A CA -0.525 51.522 52.037 0.016 0.000 0.795 36 A CB 0.155 19.143 19.000 -0.020 0.000 1.061 36 A HN 0.700 nan 8.150 nan 0.000 0.502 37 V N 4.423 124.341 119.914 0.005 0.000 2.368 37 V HA 0.252 4.371 4.120 -0.000 0.000 0.266 37 V C 0.769 176.913 176.094 0.083 0.000 1.045 37 V CA 0.222 62.557 62.300 0.058 0.000 0.899 37 V CB 0.892 32.791 31.823 0.128 0.000 1.006 37 V HN 0.962 nan 8.190 nan 0.000 0.470 38 V N 2.455 122.438 119.914 0.115 0.000 2.915 38 V HA 0.323 4.443 4.120 -0.000 0.000 0.364 38 V C 0.655 176.855 176.094 0.177 0.000 1.354 38 V CA -0.689 61.710 62.300 0.166 0.000 1.213 38 V CB -0.484 31.399 31.823 0.099 0.000 1.268 38 V HN 0.831 nan 8.190 nan 0.000 0.557 39 K N 0.925 121.456 120.400 0.218 0.000 2.230 39 K HA 0.629 4.949 4.320 -0.000 0.000 0.253 39 K C 0.702 177.394 176.600 0.153 0.000 1.008 39 K CA 0.319 56.681 56.287 0.125 0.000 0.910 39 K CB 0.751 33.316 32.500 0.109 0.000 0.994 39 K HN 1.287 nan 8.250 nan 0.000 0.495 40 A N 1.463 124.316 122.820 0.055 0.000 2.791 40 A HA -0.240 4.080 4.320 -0.000 0.000 0.292 40 A C 0.357 178.000 177.584 0.098 0.000 1.487 40 A CA 1.072 53.144 52.037 0.059 0.000 0.760 40 A CB -2.517 16.479 19.000 -0.006 0.000 1.031 40 A HN 1.114 nan 8.150 nan 0.000 0.503 41 N N -2.420 116.335 118.700 0.093 0.000 2.738 41 N HA 0.077 4.817 4.740 -0.000 0.000 0.249 41 N C 0.426 176.051 175.510 0.192 0.000 1.047 41 N CA 2.376 55.502 53.050 0.126 0.000 0.707 41 N CB -1.602 36.963 38.487 0.131 0.000 0.937 41 N HN 2.393 nan 8.380 nan 0.000 0.545 42 A N 0.339 123.289 122.820 0.217 0.000 2.667 42 A HA -0.201 4.119 4.320 -0.000 0.000 0.298 42 A C 0.603 178.282 177.584 0.158 0.000 1.483 42 A CA 1.180 53.382 52.037 0.276 0.000 0.738 42 A CB -2.352 16.845 19.000 0.328 0.000 1.067 42 A HN 1.352 nan 8.150 nan 0.000 0.451 43 Y N -2.807 117.403 120.300 -0.151 0.000 3.305 43 Y HA -0.135 4.415 4.550 0.000 0.000 0.212 43 Y C 1.967 177.809 175.900 -0.097 0.000 1.248 43 Y CA 1.899 59.842 58.100 -0.262 0.000 1.359 43 Y CB -1.846 36.155 38.460 -0.766 0.000 1.407 43 Y HN 2.405 nan 8.280 nan 0.000 0.572 44 G N -1.661 107.215 108.800 0.128 0.000 2.184 44 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.264 44 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.264 44 G C 0.651 175.648 174.900 0.162 0.000 0.975 44 G CA 0.768 45.914 45.100 0.076 0.000 0.642 44 G HN 0.637 nan 8.290 nan 0.000 0.536 45 H N -0.033 119.141 119.070 0.173 0.000 2.562 45 H HA 0.455 5.011 4.556 -0.000 0.000 0.267 45 H C 1.600 177.190 175.328 0.436 0.000 0.959 45 H CA 1.485 57.739 56.048 0.344 0.000 1.204 45 H CB 0.743 30.735 29.762 0.383 0.000 1.430 45 H HN 1.440 nan 8.280 nan 0.000 0.545 46 G N 1.418 110.493 108.800 0.459 0.000 3.152 46 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.666 46 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.666 46 G C 0.257 175.306 174.900 0.249 0.000 1.205 46 G CA -0.039 45.310 45.100 0.414 0.000 1.178 46 G HN 0.300 nan 8.290 nan 0.000 0.510 47 D N 1.479 121.980 120.400 0.167 0.000 2.103 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 47 D C 2.303 178.632 176.300 0.047 0.000 0.997 47 D CA 2.039 56.102 54.000 0.105 0.000 0.833 47 D CB -0.492 40.347 40.800 0.065 0.000 0.961 47 D HN 0.991 nan 8.370 nan 0.000 0.447 48 V N 0.110 120.026 119.914 0.003 0.000 2.427 48 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 48 V C 2.351 178.394 176.094 -0.086 0.000 1.051 48 V CA 2.030 64.306 62.300 -0.039 0.000 1.048 48 V CB -0.441 31.352 31.823 -0.050 0.000 0.666 48 V HN 0.055 nan 8.190 nan 0.000 0.456 49 Q N -0.176 119.517 119.800 -0.178 0.000 2.084 49 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 49 Q C 2.137 178.083 176.000 -0.090 0.000 0.978 49 Q CA 2.347 57.974 55.803 -0.295 0.000 0.844 49 Q CB -0.660 27.555 28.738 -0.872 0.000 0.898 49 Q HN 0.576 nan 8.270 nan 0.000 0.426 50 V N 0.523 120.453 119.914 0.026 0.000 2.358 50 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 50 V C 2.131 178.235 176.094 0.017 0.000 1.047 50 V CA 1.603 63.948 62.300 0.075 0.000 1.035 50 V CB -1.138 30.787 31.823 0.169 0.000 0.658 50 V HN 0.424 nan 8.190 nan 0.000 0.452 51 A N 0.273 123.100 122.820 0.011 0.000 1.865 51 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 51 A C 2.407 179.983 177.584 -0.012 0.000 1.191 51 A CA 2.334 54.368 52.037 -0.006 0.000 0.623 51 A CB -0.639 18.357 19.000 -0.007 0.000 0.826 51 A HN 0.488 nan 8.150 nan 0.000 0.444 52 R N -0.954 119.536 120.500 -0.017 0.000 2.080 52 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 52 R C 2.214 178.521 176.300 0.012 0.000 1.137 52 R CA 2.240 58.333 56.100 -0.011 0.000 0.943 52 R CB -0.746 29.536 30.300 -0.030 0.000 0.846 52 R HN 0.503 nan 8.270 nan 0.000 0.431 53 T N 0.636 115.202 114.554 0.019 0.000 2.720 53 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 53 T C 1.825 176.553 174.700 0.047 0.000 1.037 53 T CA 1.421 63.563 62.100 0.069 0.000 1.144 53 T CB -0.339 68.577 68.868 0.079 0.000 0.864 53 T HN 0.491 nan 8.240 nan 0.000 0.444 54 A N 1.154 123.969 122.820 -0.009 0.000 1.933 54 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 54 A C 2.310 179.861 177.584 -0.056 0.000 1.175 54 A CA 1.154 53.159 52.037 -0.055 0.000 0.628 54 A CB -0.814 18.153 19.000 -0.056 0.000 0.814 54 A HN 0.479 nan 8.150 nan 0.000 0.444 55 L N -0.957 120.251 121.223 -0.024 0.000 2.056 55 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 55 L C 2.647 179.513 176.870 -0.007 0.000 1.078 55 L CA 1.762 56.591 54.840 -0.018 0.000 0.749 55 L CB -0.472 41.583 42.059 -0.006 0.000 0.901 55 L HN 0.578 nan 8.230 nan 0.000 0.433 56 E N 0.450 120.669 120.200 0.033 0.000 2.150 56 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 56 E C 2.073 178.715 176.600 0.070 0.000 0.985 56 E CA 1.021 57.480 56.400 0.099 0.000 0.814 56 E CB 0.071 29.885 29.700 0.191 0.000 0.752 56 E HN 0.462 nan 8.360 nan 0.000 0.466 57 A N -0.361 122.379 122.820 -0.132 0.000 2.167 57 A HA 0.187 4.507 4.320 -0.000 0.000 0.214 57 A C 1.695 179.090 177.584 -0.315 0.000 1.151 57 A CA 1.129 52.841 52.037 -0.542 0.000 0.735 57 A CB 0.021 18.521 19.000 -0.834 0.000 0.802 57 A HN 0.468 nan 8.150 nan 0.000 0.467 58 G N -2.770 105.929 108.800 -0.167 0.000 2.425 58 G HA2 0.265 4.225 3.960 -0.000 0.000 0.177 58 G HA3 0.265 4.225 3.960 -0.000 0.000 0.177 58 G C 0.355 175.194 174.900 -0.101 0.000 0.999 58 G CA 0.018 45.038 45.100 -0.132 0.000 0.723 58 G HN 1.265 nan 8.290 nan 0.000 0.491 59 A N 0.643 123.410 122.820 -0.088 0.000 2.351 59 A HA 0.735 5.055 4.320 -0.000 0.000 0.257 59 A C 1.402 178.975 177.584 -0.019 0.000 1.087 59 A CA 1.092 53.099 52.037 -0.050 0.000 0.798 59 A CB 0.685 19.659 19.000 -0.042 0.000 1.033 59 A HN 1.403 nan 8.150 nan 0.000 0.488 60 S N 0.513 116.222 115.700 0.015 0.000 2.604 60 S HA 0.319 4.789 4.470 -0.000 0.000 0.235 60 S C 0.645 175.249 174.600 0.007 0.000 1.043 60 S CA -0.334 57.889 58.200 0.039 0.000 0.997 60 S CB 0.252 63.538 63.200 0.144 0.000 0.956 60 S HN 0.720 nan 8.310 nan 0.000 0.535 61 R N -0.064 120.424 120.500 -0.020 0.000 2.817 61 R HA 0.746 5.086 4.340 -0.000 0.000 0.268 61 R C -1.712 174.551 176.300 -0.062 0.000 1.027 61 R CA -0.776 55.286 56.100 -0.063 0.000 0.928 61 R CB 1.484 31.714 30.300 -0.116 0.000 1.228 61 R HN 0.121 nan 8.270 nan 0.000 0.469 62 L N 0.237 121.413 121.223 -0.078 0.000 2.350 62 L HA 0.853 5.193 4.340 -0.000 0.000 0.260 62 L C -0.794 176.025 176.870 -0.085 0.000 1.015 62 L CA -1.028 53.775 54.840 -0.062 0.000 0.821 62 L CB 2.234 44.265 42.059 -0.046 0.000 1.370 62 L HN 0.711 nan 8.230 nan 0.000 0.416 63 A N 1.163 123.948 122.820 -0.057 0.000 2.414 63 A HA 0.904 5.224 4.320 -0.000 0.000 0.306 63 A C -0.890 176.679 177.584 -0.024 0.000 1.054 63 A CA -0.573 51.425 52.037 -0.064 0.000 0.724 63 A CB 1.958 20.919 19.000 -0.065 0.000 1.267 63 A HN 0.584 nan 8.150 nan 0.000 0.418 64 V N -1.627 118.262 119.914 -0.041 0.000 3.158 64 V HA 0.898 5.018 4.120 -0.000 0.000 0.311 64 V C 0.850 176.925 176.094 -0.031 0.000 1.181 64 V CA -0.049 62.222 62.300 -0.049 0.000 1.054 64 V CB 1.151 32.904 31.823 -0.116 0.000 1.085 64 V HN 1.579 nan 8.190 nan 0.000 0.446 65 A N 0.848 123.639 122.820 -0.048 0.000 1.898 65 A HA 0.549 4.869 4.320 -0.000 0.000 0.214 65 A C 0.683 178.402 177.584 0.226 0.000 1.183 65 A CA 1.699 53.793 52.037 0.095 0.000 0.622 65 A CB -0.447 18.681 19.000 0.214 0.000 0.824 65 A HN 1.528 nan 8.150 nan 0.000 0.444 66 F N -5.758 114.208 119.950 0.026 0.000 2.685 66 F HA 0.608 5.135 4.527 0.000 0.000 0.315 66 F C 0.264 176.081 175.800 0.029 0.000 1.126 66 F CA -1.270 56.749 58.000 0.032 0.000 0.950 66 F CB 0.384 39.405 39.000 0.035 0.000 1.360 66 F HN -0.109 nan 8.300 nan 0.000 0.469 67 L N 1.579 122.940 121.223 0.230 0.000 2.051 67 L HA -0.160 4.180 4.340 -0.000 0.000 0.214 67 L C 1.435 178.328 176.870 0.037 0.000 1.076 67 L CA 2.309 57.213 54.840 0.107 0.000 0.758 67 L CB -1.140 41.002 42.059 0.137 0.000 0.890 67 L HN 0.803 nan 8.230 nan 0.000 0.433 68 D N -0.848 119.626 120.400 0.123 0.000 2.149 68 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 68 D C 2.030 178.252 176.300 -0.130 0.000 0.990 68 D CA 1.605 55.634 54.000 0.049 0.000 0.839 68 D CB -0.107 40.833 40.800 0.234 0.000 0.948 68 D HN 0.527 nan 8.370 nan 0.000 0.460 69 E N 0.268 120.231 120.200 -0.395 0.000 2.106 69 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 69 E C 2.128 178.623 176.600 -0.176 0.000 0.984 69 E CA 0.879 57.075 56.400 -0.340 0.000 0.806 69 E CB -0.082 29.307 29.700 -0.520 0.000 0.750 69 E HN 0.294 nan 8.360 nan 0.000 0.458 70 A N 1.223 123.954 122.820 -0.148 0.000 1.898 70 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 70 A C 2.184 179.731 177.584 -0.062 0.000 1.181 70 A CA 0.859 52.843 52.037 -0.088 0.000 0.620 70 A CB -0.551 18.407 19.000 -0.070 0.000 0.819 70 A HN 0.114 nan 8.150 nan 0.000 0.442 71 L N -0.697 120.497 121.223 -0.049 0.000 2.131 71 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 71 L C 3.039 179.894 176.870 -0.027 0.000 1.092 71 L CA 0.937 55.759 54.840 -0.030 0.000 0.759 71 L CB -0.553 41.499 42.059 -0.011 0.000 0.903 71 L HN 0.440 nan 8.230 nan 0.000 0.435 72 A N 0.219 123.019 122.820 -0.033 0.000 1.898 72 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 72 A C 2.264 179.836 177.584 -0.021 0.000 1.181 72 A CA 1.305 53.329 52.037 -0.022 0.000 0.620 72 A CB -0.606 18.379 19.000 -0.025 0.000 0.819 72 A HN 0.342 nan 8.150 nan 0.000 0.442 73 L N -1.100 120.104 121.223 -0.032 0.000 2.046 73 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 73 L C 2.877 179.732 176.870 -0.024 0.000 1.077 73 L CA 0.983 55.807 54.840 -0.027 0.000 0.747 73 L CB -0.442 41.596 42.059 -0.034 0.000 0.896 73 L HN 0.289 nan 8.230 nan 0.000 0.432 74 R N 0.069 120.552 120.500 -0.028 0.000 2.081 74 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 74 R C 2.031 178.322 176.300 -0.016 0.000 1.131 74 R CA 1.262 57.348 56.100 -0.024 0.000 0.960 74 R CB -0.455 29.827 30.300 -0.031 0.000 0.856 74 R HN 0.466 nan 8.270 nan 0.000 0.436 75 E N 0.924 121.116 120.200 -0.013 0.000 2.268 75 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 75 E C 0.762 177.360 176.600 -0.004 0.000 0.995 75 E CA 0.878 57.275 56.400 -0.006 0.000 0.836 75 E CB 0.213 29.912 29.700 -0.001 0.000 0.763 75 E HN 0.208 nan 8.360 nan 0.000 0.491 76 K N -1.130 119.266 120.400 -0.007 0.000 2.417 76 K HA 0.132 4.452 4.320 -0.000 0.000 0.196 76 K C 0.793 177.386 176.600 -0.011 0.000 1.023 76 K CA 0.420 56.703 56.287 -0.008 0.000 1.122 76 K CB 0.954 33.448 32.500 -0.010 0.000 0.850 76 K HN 0.246 nan 8.250 nan 0.000 0.521 77 G N 1.085 109.879 108.800 -0.010 0.000 2.213 77 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.226 77 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.226 77 G C 0.119 175.012 174.900 -0.012 0.000 0.992 77 G CA -0.577 44.517 45.100 -0.009 0.000 0.632 77 G HN 0.130 nan 8.290 nan 0.000 0.511 78 I N 1.881 122.441 120.570 -0.016 0.000 2.598 78 I HA 0.195 4.365 4.170 -0.000 0.000 0.284 78 I C 1.153 177.259 176.117 -0.018 0.000 1.140 78 I CA 0.640 61.929 61.300 -0.018 0.000 1.420 78 I CB 0.734 38.721 38.000 -0.023 0.000 1.387 78 I HN 0.341 nan 8.210 nan 0.000 0.553 79 E N 3.931 124.122 120.200 -0.015 0.000 2.562 79 E HA 0.227 4.577 4.350 -0.000 0.000 0.214 79 E C 0.552 177.140 176.600 -0.020 0.000 0.979 79 E CA -0.223 56.169 56.400 -0.014 0.000 1.002 79 E CB 0.855 30.552 29.700 -0.005 0.000 1.048 79 E HN 0.744 nan 8.360 nan 0.000 0.488 80 A N 2.796 125.602 122.820 -0.023 0.000 2.386 80 A HA 0.295 4.615 4.320 -0.000 0.000 0.246 80 A C -2.294 175.262 177.584 -0.047 0.000 1.089 80 A CA -0.984 51.035 52.037 -0.030 0.000 0.790 80 A CB -0.246 18.738 19.000 -0.027 0.000 1.042 80 A HN -0.141 nan 8.150 nan 0.000 0.497 81 P HA 0.327 nan 4.420 nan 0.000 0.268 81 P C -0.937 176.306 177.300 -0.095 0.000 1.205 81 P CA 0.523 63.570 63.100 -0.089 0.000 0.771 81 P CB 0.354 31.988 31.700 -0.110 0.000 0.858 82 I N 2.567 123.075 120.570 -0.103 0.000 2.499 82 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 82 I C -0.760 175.277 176.117 -0.134 0.000 1.048 82 I CA -1.015 60.221 61.300 -0.107 0.000 1.062 82 I CB 1.965 39.916 38.000 -0.082 0.000 1.238 82 I HN 0.139 nan 8.210 nan 0.000 0.426 83 L N 7.782 128.903 121.223 -0.170 0.000 2.322 83 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 83 L C -0.838 175.955 176.870 -0.128 0.000 1.014 83 L CA -0.396 54.317 54.840 -0.212 0.000 0.815 83 L CB 1.792 43.611 42.059 -0.399 0.000 1.247 83 L HN 0.320 nan 8.230 nan 0.000 0.421 84 V N 7.112 126.983 119.914 -0.072 0.000 2.408 84 V HA 0.151 4.271 4.120 -0.000 0.000 0.267 84 V C 1.242 177.353 176.094 0.028 0.000 1.047 84 V CA -0.148 62.147 62.300 -0.009 0.000 0.937 84 V CB 1.070 32.913 31.823 0.033 0.000 0.999 84 V HN 0.848 nan 8.190 nan 0.000 0.472 85 L N 4.131 125.378 121.223 0.040 0.000 2.240 85 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 85 L C 1.631 178.570 176.870 0.116 0.000 1.106 85 L CA 1.068 55.966 54.840 0.096 0.000 0.793 85 L CB -0.317 41.778 42.059 0.060 0.000 0.927 85 L HN 0.774 nan 8.230 nan 0.000 0.446 86 G N -0.682 108.182 108.800 0.107 0.000 2.583 86 G HA2 0.599 4.559 3.960 -0.000 0.000 0.280 86 G HA3 0.599 4.559 3.960 -0.000 0.000 0.280 86 G C -0.513 174.474 174.900 0.145 0.000 1.376 86 G CA -0.011 45.151 45.100 0.102 0.000 1.043 86 G HN 0.177 nan 8.290 nan 0.000 0.538 87 A N -0.821 122.097 122.820 0.164 0.000 2.332 87 A HA 0.662 4.982 4.320 -0.000 0.000 0.258 87 A C 0.572 178.267 177.584 0.185 0.000 1.087 87 A CA 0.518 52.682 52.037 0.212 0.000 0.802 87 A CB 0.313 19.465 19.000 0.253 0.000 1.042 87 A HN 1.807 nan 8.150 nan 0.000 0.489 88 S N 0.435 116.264 115.700 0.215 0.000 2.638 88 S HA 0.703 5.173 4.470 -0.000 0.000 0.274 88 S C -0.766 174.116 174.600 0.470 0.000 1.157 88 S CA -1.060 57.314 58.200 0.290 0.000 0.826 88 S CB 1.140 64.507 63.200 0.278 0.000 1.139 88 S HN 0.734 nan 8.310 nan 0.000 0.474 89 R N 0.652 121.349 120.500 0.329 0.000 2.349 89 R HA 0.383 4.723 4.340 -0.000 0.000 0.299 89 R C -2.056 174.287 176.300 0.072 0.000 1.027 89 R CA -2.071 54.153 56.100 0.207 0.000 0.958 89 R CB 0.334 30.687 30.300 0.089 0.000 1.047 89 R HN 0.421 nan 8.270 nan 0.000 0.468 90 P HA -0.212 nan 4.420 nan 0.000 0.216 90 P C 0.845 177.965 177.300 -0.298 0.000 1.150 90 P CA 1.381 64.018 63.100 -0.772 0.000 0.843 90 P CB 0.209 31.382 31.700 -0.878 0.000 0.787 91 A N -0.582 122.148 122.820 -0.149 0.000 2.121 91 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 91 A C 1.625 179.204 177.584 -0.008 0.000 1.154 91 A CA 1.606 53.610 52.037 -0.054 0.000 0.679 91 A CB -0.971 18.011 19.000 -0.029 0.000 0.795 91 A HN 0.093 nan 8.150 nan 0.000 0.458 92 D N -0.565 119.843 120.400 0.013 0.000 2.339 92 D HA 0.297 4.937 4.640 -0.000 0.000 0.217 92 D C 1.885 178.199 176.300 0.024 0.000 1.050 92 D CA 0.761 54.784 54.000 0.039 0.000 0.856 92 D CB 0.122 40.970 40.800 0.079 0.000 0.922 92 D HN 0.395 nan 8.370 nan 0.000 0.518 93 A N 1.217 124.038 122.820 0.002 0.000 1.908 93 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 93 A C 2.319 179.745 177.584 -0.264 0.000 1.181 93 A CA 1.998 53.996 52.037 -0.066 0.000 0.627 93 A CB -0.515 18.441 19.000 -0.073 0.000 0.818 93 A HN 0.247 nan 8.150 nan 0.000 0.445 94 A N -0.613 122.079 122.820 -0.214 0.000 1.902 94 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 94 A C 2.140 179.666 177.584 -0.097 0.000 1.181 94 A CA 1.792 53.745 52.037 -0.139 0.000 0.623 94 A CB -0.620 18.492 19.000 0.186 0.000 0.818 94 A HN 0.725 nan 8.150 nan 0.000 0.443 95 L N -0.258 120.929 121.223 -0.061 0.000 2.046 95 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 95 L C 2.656 179.462 176.870 -0.107 0.000 1.077 95 L CA 2.217 57.018 54.840 -0.065 0.000 0.747 95 L CB -0.835 41.212 42.059 -0.020 0.000 0.896 95 L HN 0.339 nan 8.230 nan 0.000 0.432 96 A N -0.516 122.246 122.820 -0.097 0.000 1.902 96 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 96 A C 2.455 179.946 177.584 -0.154 0.000 1.181 96 A CA 1.808 53.785 52.037 -0.100 0.000 0.623 96 A CB -1.173 17.790 19.000 -0.062 0.000 0.818 96 A HN 0.575 nan 8.150 nan 0.000 0.443 97 A N -0.600 122.095 122.820 -0.209 0.000 1.877 97 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 97 A C 2.237 179.608 177.584 -0.355 0.000 1.186 97 A CA 1.860 53.787 52.037 -0.184 0.000 0.620 97 A CB -0.653 18.253 19.000 -0.157 0.000 0.822 97 A HN 0.686 nan 8.150 nan 0.000 0.443 98 Q N -1.103 118.356 119.800 -0.568 0.000 2.124 98 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 98 Q C 1.320 177.001 176.000 -0.532 0.000 0.977 98 Q CA 1.530 56.734 55.803 -0.998 0.000 0.850 98 Q CB -0.108 28.266 28.738 -0.607 0.000 0.901 98 Q HN 0.595 nan 8.270 nan 0.000 0.429 99 Q N 0.259 119.891 119.800 -0.280 0.000 2.320 99 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 99 Q C -0.369 175.565 176.000 -0.109 0.000 0.910 99 Q CA 0.102 55.812 55.803 -0.155 0.000 0.946 99 Q CB 0.398 29.073 28.738 -0.105 0.000 1.062 99 Q HN 0.375 nan 8.270 nan 0.000 0.503 100 R N 0.368 120.801 120.500 -0.113 0.000 3.267 100 R HA -0.166 4.174 4.340 -0.000 0.000 0.254 100 R C -0.641 175.624 176.300 -0.060 0.000 0.993 100 R CA 0.360 56.432 56.100 -0.047 0.000 0.670 100 R CB -2.282 28.007 30.300 -0.018 0.000 1.125 100 R HN 0.221 nan 8.270 nan 0.000 0.434 101 I N 0.605 121.133 120.570 -0.070 0.000 2.378 101 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 101 I C 0.844 176.920 176.117 -0.068 0.000 0.992 101 I CA -0.687 60.571 61.300 -0.070 0.000 1.154 101 I CB 1.799 39.761 38.000 -0.063 0.000 1.315 101 I HN 0.228 nan 8.210 nan 0.000 0.448 102 A N 7.673 130.452 122.820 -0.068 0.000 2.354 102 A HA 0.749 5.069 4.320 -0.000 0.000 0.269 102 A C -0.534 177.030 177.584 -0.034 0.000 1.109 102 A CA -0.246 51.767 52.037 -0.039 0.000 0.800 102 A CB 0.452 19.438 19.000 -0.023 0.000 1.045 102 A HN 0.694 nan 8.150 nan 0.000 0.489 103 L N 1.224 122.450 121.223 0.006 0.000 2.342 103 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 103 L C 0.177 177.162 176.870 0.191 0.000 1.008 103 L CA -0.644 54.243 54.840 0.078 0.000 0.818 103 L CB 2.254 44.372 42.059 0.098 0.000 1.296 103 L HN 0.661 nan 8.230 nan 0.000 0.427 104 T N 1.714 116.349 114.554 0.136 0.000 2.856 104 T HA 0.431 4.781 4.350 -0.000 0.000 0.292 104 T C -0.550 174.151 174.700 0.000 0.000 0.980 104 T CA -0.203 62.021 62.100 0.206 0.000 1.091 104 T CB 1.857 70.883 68.868 0.263 0.000 0.936 104 T HN 0.306 nan 8.240 nan 0.000 0.503 105 V N 4.774 124.678 119.914 -0.016 0.000 2.876 105 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 105 V C -1.239 174.808 176.094 -0.079 0.000 1.085 105 V CA -0.829 61.254 62.300 -0.362 0.000 0.945 105 V CB 1.686 33.159 31.823 -0.584 0.000 1.017 105 V HN 0.940 nan 8.190 nan 0.000 0.428 106 F N 2.986 122.776 119.950 -0.267 0.000 3.110 106 F HA 0.605 5.132 4.527 -0.000 0.000 0.342 106 F C -0.038 175.709 175.800 -0.090 0.000 1.251 106 F CA -0.707 57.200 58.000 -0.154 0.000 0.987 106 F CB -0.026 38.886 39.000 -0.146 0.000 1.472 106 F HN 0.308 nan 8.300 nan 0.000 0.501 107 R N 0.718 120.960 120.500 -0.430 0.000 2.621 107 R HA 0.424 4.764 4.340 -0.000 0.000 0.284 107 R C 0.795 177.041 176.300 -0.091 0.000 0.998 107 R CA 0.057 56.033 56.100 -0.208 0.000 0.895 107 R CB 2.100 32.247 30.300 -0.256 0.000 1.195 107 R HN 0.186 nan 8.270 nan 0.000 0.450 108 S N 0.674 116.357 115.700 -0.027 0.000 2.387 108 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 108 S C 1.250 175.869 174.600 0.031 0.000 1.026 108 S CA 1.601 59.804 58.200 0.004 0.000 0.972 108 S CB -0.208 62.996 63.200 0.007 0.000 0.814 108 S HN 0.756 nan 8.310 nan 0.000 0.477 109 D N 0.121 120.536 120.400 0.026 0.000 2.218 109 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 109 D C 1.455 177.776 176.300 0.034 0.000 0.976 109 D CA 0.635 54.650 54.000 0.024 0.000 0.853 109 D CB -0.940 39.869 40.800 0.014 0.000 0.939 109 D HN 0.660 nan 8.370 nan 0.000 0.481 110 W N 0.982 122.196 121.300 -0.144 0.000 2.379 110 W HA 0.025 4.685 4.660 -0.000 0.000 0.307 110 W C 1.949 178.389 176.519 -0.131 0.000 1.200 110 W CA 1.134 58.379 57.345 -0.167 0.000 1.297 110 W CB -0.173 29.110 29.460 -0.295 0.000 1.140 110 W HN -0.071 nan 8.180 nan 0.000 0.507 111 L N 0.299 121.670 121.223 0.247 0.000 2.093 111 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 111 L C 2.395 179.337 176.870 0.121 0.000 1.085 111 L CA 1.598 56.541 54.840 0.172 0.000 0.755 111 L CB -0.790 41.331 42.059 0.102 0.000 0.904 111 L HN 0.044 nan 8.230 nan 0.000 0.435 112 E N -0.058 120.182 120.200 0.067 0.000 2.085 112 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 112 E C 2.074 178.683 176.600 0.014 0.000 0.994 112 E CA 1.373 57.805 56.400 0.054 0.000 0.801 112 E CB 0.016 29.732 29.700 0.026 0.000 0.743 112 E HN 0.531 nan 8.360 nan 0.000 0.453 113 E N 0.387 120.542 120.200 -0.075 0.000 2.047 113 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 113 E C 2.131 178.652 176.600 -0.132 0.000 0.987 113 E CA 0.805 57.127 56.400 -0.130 0.000 0.799 113 E CB -0.123 29.436 29.700 -0.235 0.000 0.752 113 E HN 0.207 nan 8.360 nan 0.000 0.449 114 A N 1.260 123.938 122.820 -0.236 0.000 1.908 114 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 114 A C 2.376 180.121 177.584 0.267 0.000 1.181 114 A CA 1.803 53.766 52.037 -0.124 0.000 0.627 114 A CB -0.563 18.253 19.000 -0.307 0.000 0.818 114 A HN 0.125 nan 8.150 nan 0.000 0.445 115 S N -0.105 115.803 115.700 0.348 0.000 2.370 115 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 115 S C 2.250 176.982 174.600 0.221 0.000 1.033 115 S CA 1.306 59.724 58.200 0.363 0.000 1.011 115 S CB -0.489 62.889 63.200 0.297 0.000 0.852 115 S HN 0.830 nan 8.310 nan 0.000 0.457 116 A N 0.687 123.581 122.820 0.123 0.000 2.015 116 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 116 A C 1.925 179.551 177.584 0.071 0.000 1.163 116 A CA 0.932 53.009 52.037 0.066 0.000 0.646 116 A CB -0.413 18.603 19.000 0.027 0.000 0.806 116 A HN 0.483 nan 8.150 nan 0.000 0.448 117 L N -2.883 118.401 121.223 0.101 0.000 2.513 117 L HA 0.225 4.565 4.340 -0.000 0.000 0.222 117 L C 0.405 177.396 176.870 0.203 0.000 1.096 117 L CA 0.036 54.939 54.840 0.105 0.000 0.857 117 L CB 0.127 42.220 42.059 0.056 0.000 1.026 117 L HN 0.440 nan 8.230 nan 0.000 0.469 118 Y N -0.917 119.455 120.300 0.120 0.000 2.409 118 Y HA 0.346 4.896 4.550 -0.000 0.000 0.343 118 Y C 0.472 176.481 175.900 0.180 0.000 0.973 118 Y CA -0.812 57.374 58.100 0.143 0.000 1.064 118 Y CB 1.919 40.505 38.460 0.210 0.000 1.207 118 Y HN -0.215 nan 8.280 nan 0.000 0.452 119 S N 2.894 118.260 115.700 -0.557 0.000 2.900 119 S HA 0.549 5.019 4.470 -0.000 0.000 0.253 119 S C 0.089 174.171 174.600 -0.863 0.000 1.029 119 S CA 0.109 58.044 58.200 -0.442 0.000 1.096 119 S CB 0.323 63.374 63.200 -0.249 0.000 1.067 119 S HN 1.322 nan 8.310 nan 0.000 0.610 120 G N 2.811 110.671 108.800 -1.566 0.000 2.373 120 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.634 120 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.634 120 G C -2.725 171.855 174.900 -0.533 0.000 1.267 120 G CA -0.319 43.998 45.100 -1.304 0.000 1.008 120 G HN -0.008 nan 8.290 nan 0.000 0.497 121 P HA 0.276 nan 4.420 nan 0.000 0.251 121 P C 0.228 177.548 177.300 0.033 0.000 1.223 121 P CA 0.236 63.234 63.100 -0.169 0.000 0.796 121 P CB 0.124 31.705 31.700 -0.199 0.000 1.068 122 F N 3.535 123.634 119.950 0.249 0.000 2.399 122 F HA 0.333 4.860 4.527 0.000 0.000 0.342 122 F C -1.505 174.542 175.800 0.412 0.000 1.106 122 F CA -2.575 55.608 58.000 0.305 0.000 1.196 122 F CB -0.116 39.026 39.000 0.237 0.000 1.163 122 F HN -0.114 nan 8.300 nan 0.000 0.547 123 P HA 0.310 nan 4.420 nan 0.000 0.276 123 P C -0.727 176.686 177.300 0.188 0.000 1.244 123 P CA -0.102 63.197 63.100 0.332 0.000 0.801 123 P CB 1.536 33.327 31.700 0.152 0.000 1.006 124 I N 2.110 122.686 120.570 0.009 0.000 2.418 124 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 124 I C 0.035 175.798 176.117 -0.591 0.000 1.008 124 I CA -0.800 60.316 61.300 -0.306 0.000 1.104 124 I CB 1.072 38.738 38.000 -0.556 0.000 1.264 124 I HN 0.332 nan 8.210 nan 0.000 0.438 125 H N 5.858 124.706 119.070 -0.371 0.000 2.604 125 H HA 0.446 5.002 4.556 -0.000 0.000 0.306 125 H C -0.974 174.165 175.328 -0.314 0.000 1.075 125 H CA 0.045 55.954 56.048 -0.232 0.000 1.357 125 H CB 0.605 30.345 29.762 -0.037 0.000 1.426 125 H HN 0.265 nan 8.280 nan 0.000 0.470 126 F N 1.612 121.634 119.950 0.120 0.000 2.458 126 F HA 0.323 4.850 4.527 -0.000 0.000 0.330 126 F C 0.546 176.435 175.800 0.148 0.000 1.082 126 F CA -0.542 57.514 58.000 0.093 0.000 0.995 126 F CB 1.235 40.209 39.000 -0.043 0.000 1.170 126 F HN 0.507 nan 8.300 nan 0.000 0.478 127 H N 3.224 122.478 119.070 0.306 0.000 2.589 127 H HA 0.322 4.878 4.556 -0.000 0.000 0.335 127 H C -0.641 174.853 175.328 0.277 0.000 1.019 127 H CA -0.847 55.385 56.048 0.306 0.000 1.213 127 H CB 2.416 32.384 29.762 0.343 0.000 1.472 127 H HN 0.467 nan 8.280 nan 0.000 0.508 131 D N 2.528 122.859 120.400 -0.115 0.000 2.352 131 D HA 0.240 4.880 4.640 -0.000 0.000 0.245 131 D C 0.837 177.088 176.300 -0.082 0.000 1.224 131 D CA 0.399 54.335 54.000 -0.107 0.000 0.879 131 D CB 1.113 41.878 40.800 -0.060 0.000 1.057 131 D HN 0.715 nan 8.370 nan 0.000 0.491 132 T N 0.383 114.861 114.554 -0.128 0.000 3.105 132 T HA 0.411 4.761 4.350 -0.000 0.000 0.253 132 T C 1.155 175.800 174.700 -0.092 0.000 1.047 132 T CA 0.119 62.127 62.100 -0.154 0.000 0.944 132 T CB 0.437 69.164 68.868 -0.235 0.000 1.016 132 T HN 0.457 nan 8.240 nan 0.000 0.544 133 G N 0.422 109.242 108.800 0.033 0.000 2.834 133 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 133 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 133 G C 0.691 175.757 174.900 0.276 0.000 0.974 133 G CA 0.147 45.376 45.100 0.216 0.000 0.826 133 G HN 0.213 nan 8.290 nan 0.000 0.584 134 M N 0.747 120.430 119.600 0.139 0.000 2.435 134 M HA 0.232 4.712 4.480 -0.000 0.000 0.265 134 M C 2.083 178.425 176.300 0.072 0.000 1.104 134 M CA 1.922 57.297 55.300 0.126 0.000 1.140 134 M CB -0.633 32.017 32.600 0.083 0.000 1.372 134 M HN 1.227 nan 8.290 nan 0.000 0.456 135 G N 0.948 109.773 108.800 0.042 0.000 2.166 135 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 135 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 135 G C 0.985 175.870 174.900 -0.026 0.000 0.986 135 G CA 1.175 46.285 45.100 0.016 0.000 0.683 135 G HN 0.468 nan 8.290 nan 0.000 0.527 136 R N -0.910 119.556 120.500 -0.058 0.000 1.981 136 R HA 0.622 4.962 4.340 -0.000 0.000 0.207 136 R C 0.879 177.060 176.300 -0.197 0.000 1.375 136 R CA 0.569 56.607 56.100 -0.102 0.000 1.068 136 R CB 0.041 30.284 30.300 -0.094 0.000 0.890 136 R HN 0.357 nan 8.270 nan 0.000 0.481 137 L N -0.685 120.355 121.223 -0.305 0.000 2.309 137 L HA 0.628 4.968 4.340 -0.000 0.000 0.261 137 L C -0.499 176.076 176.870 -0.491 0.000 1.021 137 L CA -0.607 53.878 54.840 -0.593 0.000 0.823 137 L CB 2.274 43.815 42.059 -0.863 0.000 1.366 137 L HN 0.733 nan 8.230 nan 0.000 0.423 138 G N 0.245 108.723 108.800 -0.537 0.000 2.428 138 G HA2 0.147 4.107 3.960 -0.000 0.000 0.681 138 G HA3 0.147 4.107 3.960 -0.000 0.000 0.681 138 G C -1.066 173.844 174.900 0.016 0.000 1.340 138 G CA -0.514 44.470 45.100 -0.193 0.000 0.915 138 G HN 0.728 nan 8.290 nan 0.000 0.645 139 V N -1.289 118.671 119.914 0.077 0.000 2.881 139 V HA 0.766 4.886 4.120 -0.000 0.000 0.303 139 V C 0.995 177.159 176.094 0.117 0.000 1.070 139 V CA 0.530 62.901 62.300 0.118 0.000 1.074 139 V CB 1.519 33.422 31.823 0.133 0.000 1.012 139 V HN 0.949 nan 8.190 nan 0.000 0.482 140 K N 0.805 121.292 120.400 0.145 0.000 2.502 140 K HA 0.251 4.571 4.320 -0.000 0.000 0.211 140 K C -0.470 176.295 176.600 0.274 0.000 1.259 140 K CA 0.308 56.698 56.287 0.172 0.000 0.983 140 K CB 0.585 33.150 32.500 0.108 0.000 1.054 140 K HN 1.021 nan 8.250 nan 0.000 0.572 141 D N -0.505 120.008 120.400 0.187 0.000 2.490 141 D HA 0.071 4.711 4.640 -0.000 0.000 0.232 141 D C 0.479 176.548 176.300 -0.384 0.000 1.053 141 D CA -0.842 53.145 54.000 -0.021 0.000 0.914 141 D CB 1.465 42.221 40.800 -0.073 0.000 1.431 141 D HN -0.104 nan 8.370 nan 0.000 0.483 142 E N -0.134 119.359 120.200 -1.179 0.000 2.077 142 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 142 E C 1.041 177.321 176.600 -0.534 0.000 0.989 142 E CA 1.361 56.917 56.400 -1.406 0.000 0.800 142 E CB 0.157 28.874 29.700 -1.639 0.000 0.746 142 E HN 0.548 nan 8.360 nan 0.000 0.452 143 E N 0.777 120.759 120.200 -0.362 0.000 2.058 143 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 143 E C 2.082 178.613 176.600 -0.116 0.000 0.997 143 E CA 1.287 57.571 56.400 -0.193 0.000 0.801 143 E CB -0.129 29.487 29.700 -0.139 0.000 0.746 143 E HN 0.215 nan 8.360 nan 0.000 0.450 144 E N 0.048 120.195 120.200 -0.087 0.000 2.077 144 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 144 E C 2.198 178.796 176.600 -0.004 0.000 0.989 144 E CA 1.413 57.797 56.400 -0.026 0.000 0.800 144 E CB -0.287 29.417 29.700 0.006 0.000 0.746 144 E HN 0.280 nan 8.360 nan 0.000 0.452 145 T N 1.846 116.409 114.554 0.014 0.000 2.652 145 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 145 T C 1.892 176.616 174.700 0.040 0.000 1.039 145 T CA 2.244 64.391 62.100 0.077 0.000 1.153 145 T CB -0.210 68.795 68.868 0.227 0.000 0.863 145 T HN 0.340 nan 8.240 nan 0.000 0.428 146 K N 0.888 121.286 120.400 -0.004 0.000 2.147 146 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 146 K C 2.455 179.056 176.600 0.001 0.000 1.049 146 K CA 0.878 57.163 56.287 -0.004 0.000 0.936 146 K CB -0.115 32.360 32.500 -0.042 0.000 0.722 146 K HN 0.002 nan 8.250 nan 0.000 0.446 147 R N 1.522 122.017 120.500 -0.008 0.000 2.075 147 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 147 R C 2.128 178.440 176.300 0.019 0.000 1.126 147 R CA 1.259 57.361 56.100 0.003 0.000 0.963 147 R CB -0.457 29.840 30.300 -0.005 0.000 0.858 147 R HN 0.381 nan 8.270 nan 0.000 0.435 148 I N 0.204 120.782 120.570 0.014 0.000 2.179 148 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 148 I C 2.304 178.438 176.117 0.028 0.000 1.088 148 I CA 0.973 62.277 61.300 0.007 0.000 1.357 148 I CB -0.219 37.772 38.000 -0.015 0.000 1.051 148 I HN -0.092 nan 8.210 nan 0.000 0.409 149 V N 1.052 120.989 119.914 0.038 0.000 2.343 149 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 149 V C 2.714 178.849 176.094 0.069 0.000 1.051 149 V CA 1.950 64.284 62.300 0.055 0.000 1.036 149 V CB -1.077 30.776 31.823 0.050 0.000 0.654 149 V HN 0.494 nan 8.190 nan 0.000 0.451 150 A N -0.219 122.634 122.820 0.055 0.000 1.902 150 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 150 A C 2.228 179.863 177.584 0.085 0.000 1.181 150 A CA 1.801 53.872 52.037 0.057 0.000 0.623 150 A CB -0.543 18.478 19.000 0.036 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.443 151 L N -0.699 120.584 121.223 0.100 0.000 2.083 151 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 151 L C 2.453 179.480 176.870 0.261 0.000 1.083 151 L CA 1.092 56.025 54.840 0.155 0.000 0.752 151 L CB -0.417 41.732 42.059 0.149 0.000 0.899 151 L HN 0.395 nan 8.230 nan 0.000 0.433 152 I N -0.586 120.132 120.570 0.246 0.000 2.202 152 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 152 I C 2.464 178.757 176.117 0.293 0.000 1.091 152 I CA 1.009 62.524 61.300 0.359 0.000 1.368 152 I CB -0.128 38.018 38.000 0.244 0.000 1.058 152 I HN 0.172 nan 8.210 nan 0.000 0.410 153 E N 0.967 121.274 120.200 0.178 0.000 2.085 153 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 153 E C 2.264 178.926 176.600 0.105 0.000 0.994 153 E CA 1.323 57.798 56.400 0.125 0.000 0.801 153 E CB -0.035 29.714 29.700 0.082 0.000 0.743 153 E HN 0.278 nan 8.360 nan 0.000 0.453 154 R N -0.613 119.946 120.500 0.099 0.000 2.115 154 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 154 R C 0.900 177.211 176.300 0.019 0.000 1.111 154 R CA 0.710 56.839 56.100 0.048 0.000 0.976 154 R CB -0.321 30.002 30.300 0.039 0.000 0.870 154 R HN 0.216 nan 8.270 nan 0.000 0.445 155 H N 2.452 121.497 119.070 -0.042 0.000 2.690 155 H HA 0.064 4.620 4.556 -0.000 0.000 0.314 155 H C -1.559 173.712 175.328 -0.095 0.000 1.069 155 H CA -2.146 53.787 56.048 -0.191 0.000 1.436 155 H CB 1.541 30.902 29.762 -0.669 0.000 1.462 155 H HN -0.050 nan 8.280 nan 0.000 0.511 156 P HA -0.106 nan 4.420 nan 0.000 0.228 156 P C 0.096 177.328 177.300 -0.113 0.000 1.151 156 P CA 1.251 64.311 63.100 -0.066 0.000 0.770 156 P CB 0.404 31.998 31.700 -0.175 0.000 0.786 157 H N -2.863 116.445 119.070 0.396 0.000 2.893 157 H HA 0.274 4.830 4.556 -0.000 0.000 0.270 157 H C 0.082 175.674 175.328 0.440 0.000 1.095 157 H CA -0.294 55.963 56.048 0.349 0.000 1.186 157 H CB -0.043 29.965 29.762 0.410 0.000 1.562 157 H HN -0.013 nan 8.280 nan 0.000 0.536 158 F N 1.333 121.442 119.950 0.265 0.000 2.404 158 F HA 0.465 4.992 4.527 -0.000 0.000 0.339 158 F C 0.203 176.093 175.800 0.150 0.000 1.105 158 F CA -1.549 56.589 58.000 0.230 0.000 1.087 158 F CB 1.108 40.312 39.000 0.340 0.000 1.143 158 F HN -0.279 nan 8.300 nan 0.000 0.491 159 V N 4.824 124.878 119.914 0.233 0.000 2.638 159 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 159 V C -0.820 175.360 176.094 0.143 0.000 1.052 159 V CA -0.882 61.470 62.300 0.087 0.000 0.885 159 V CB 2.424 34.139 31.823 -0.179 0.000 0.999 159 V HN 0.473 nan 8.190 nan 0.000 0.424 160 L N 3.825 125.137 121.223 0.148 0.000 2.334 160 L HA 0.399 4.739 4.340 -0.000 0.000 0.286 160 L C 1.185 178.087 176.870 0.053 0.000 1.108 160 L CA 0.730 55.647 54.840 0.128 0.000 0.875 160 L CB 0.341 42.461 42.059 0.101 0.000 1.246 160 L HN 0.854 nan 8.230 nan 0.000 0.439 161 E N 2.756 122.965 120.200 0.016 0.000 2.170 161 E HA 0.189 4.539 4.350 -0.000 0.000 0.191 161 E C 0.534 176.976 176.600 -0.262 0.000 0.981 161 E CA 0.640 57.009 56.400 -0.052 0.000 0.830 161 E CB 0.357 30.094 29.700 0.063 0.000 0.775 161 E HN 0.798 nan 8.360 nan 0.000 0.470 162 G N 0.162 108.692 108.800 -0.451 0.000 2.550 162 G HA2 0.484 4.444 3.960 -0.000 0.000 0.293 162 G HA3 0.484 4.444 3.960 -0.000 0.000 0.293 162 G C -1.735 173.132 174.900 -0.055 0.000 1.402 162 G CA -0.553 44.367 45.100 -0.299 0.000 0.784 162 G HN 0.206 nan 8.290 nan 0.000 0.482 163 L N -1.173 120.114 121.223 0.106 0.000 2.506 163 L HA 0.962 5.302 4.340 -0.000 0.000 0.257 163 L C -1.222 175.744 176.870 0.160 0.000 0.964 163 L CA -1.184 53.746 54.840 0.151 0.000 0.836 163 L CB 2.324 44.410 42.059 0.046 0.000 1.384 163 L HN 1.190 nan 8.230 nan 0.000 0.410 164 Y N -0.441 119.764 120.300 -0.157 0.000 2.764 164 Y HA 0.910 5.460 4.550 -0.000 0.000 0.331 164 Y C -0.944 174.744 175.900 -0.354 0.000 1.280 164 Y CA -0.505 57.357 58.100 -0.396 0.000 1.065 164 Y CB 1.334 39.205 38.460 -0.982 0.000 1.319 164 Y HN 0.857 nan 8.280 nan 0.000 0.453 165 T N -0.792 113.403 114.554 -0.598 0.000 2.754 165 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 165 T C -2.452 171.981 174.700 -0.445 0.000 1.205 165 T CA -0.460 61.246 62.100 -0.658 0.000 1.009 165 T CB 1.381 69.722 68.868 -0.878 0.000 1.368 165 T HN 1.024 nan 8.240 nan 0.000 0.509 166 H N -0.004 118.753 119.070 -0.520 0.000 2.771 166 H HA 0.637 5.193 4.556 -0.000 0.000 0.361 166 H C -1.467 173.651 175.328 -0.350 0.000 1.108 166 H CA -0.673 55.166 56.048 -0.348 0.000 1.201 166 H CB 0.651 30.355 29.762 -0.097 0.000 1.681 166 H HN 0.392 nan 8.280 nan 0.000 0.534 167 F N 2.540 122.282 119.950 -0.346 0.000 2.384 167 F HA 0.425 4.952 4.527 -0.000 0.000 0.338 167 F C 1.290 177.031 175.800 -0.098 0.000 1.103 167 F CA 0.088 58.030 58.000 -0.096 0.000 1.157 167 F CB 1.459 40.539 39.000 0.134 0.000 1.167 167 F HN 0.743 nan 8.300 nan 0.000 0.529 168 A N 0.981 123.991 122.820 0.316 0.000 2.169 168 A HA 0.103 4.423 4.320 -0.000 0.000 0.210 168 A C 1.201 178.920 177.584 0.226 0.000 1.168 168 A CA 1.052 53.236 52.037 0.245 0.000 0.813 168 A CB -0.499 18.665 19.000 0.272 0.000 0.861 168 A HN 0.751 nan 8.150 nan 0.000 0.481 169 T N -4.778 109.967 114.554 0.318 0.000 3.516 169 T HA 0.531 4.881 4.350 -0.000 0.000 0.300 169 T C 0.928 175.725 174.700 0.160 0.000 0.995 169 T CA 0.547 62.782 62.100 0.223 0.000 0.982 169 T CB 0.212 69.234 68.868 0.256 0.000 1.199 169 T HN 0.362 nan 8.240 nan 0.000 0.481 170 A N 2.180 125.075 122.820 0.125 0.000 2.172 170 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 170 A C 1.987 179.487 177.584 -0.139 0.000 1.154 170 A CA 1.208 53.170 52.037 -0.125 0.000 0.701 170 A CB -0.353 18.607 19.000 -0.067 0.000 0.789 170 A HN 0.738 nan 8.150 nan 0.000 0.465 171 D N -0.362 120.024 120.400 -0.024 0.000 2.339 171 D HA 0.026 4.666 4.640 -0.000 0.000 0.217 171 D C 0.092 176.377 176.300 -0.025 0.000 1.050 171 D CA 0.019 54.005 54.000 -0.023 0.000 0.856 171 D CB -0.133 40.692 40.800 0.042 0.000 0.922 171 D HN 0.494 nan 8.370 nan 0.000 0.518 172 E N 0.329 120.520 120.200 -0.016 0.000 2.266 172 E HA 0.197 4.546 4.350 -0.000 0.000 0.277 172 E C 1.085 177.676 176.600 -0.014 0.000 1.018 172 E CA -0.617 55.782 56.400 -0.001 0.000 0.840 172 E CB 2.777 32.496 29.700 0.032 0.000 1.082 172 E HN -0.223 nan 8.360 nan 0.000 0.395 173 V N 2.913 122.821 119.914 -0.010 0.000 2.252 173 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 173 V C 1.109 177.213 176.094 0.017 0.000 1.056 173 V CA 1.553 63.847 62.300 -0.009 0.000 1.022 173 V CB -0.632 31.188 31.823 -0.005 0.000 0.641 173 V HN 0.756 nan 8.190 nan 0.000 0.445 174 N N 0.795 119.515 118.700 0.032 0.000 2.454 174 N HA -0.038 4.702 4.740 -0.000 0.000 0.260 174 N C 0.723 176.286 175.510 0.089 0.000 1.218 174 N CA 0.629 53.713 53.050 0.057 0.000 0.904 174 N CB 0.763 39.284 38.487 0.057 0.000 1.065 174 N HN 0.494 nan 8.380 nan 0.000 0.462 175 T N -0.469 114.152 114.554 0.112 0.000 3.174 175 T HA 0.125 4.475 4.350 -0.000 0.000 0.269 175 T C 0.487 175.315 174.700 0.215 0.000 1.017 175 T CA -0.447 61.758 62.100 0.176 0.000 0.899 175 T CB 0.227 69.195 68.868 0.168 0.000 1.077 175 T HN 0.413 nan 8.240 nan 0.000 0.552 176 D N 1.225 121.731 120.400 0.177 0.000 2.084 176 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 176 D C 1.394 177.834 176.300 0.234 0.000 0.990 176 D CA 1.299 55.400 54.000 0.169 0.000 0.826 176 D CB -0.282 40.597 40.800 0.132 0.000 0.971 176 D HN 0.443 nan 8.370 nan 0.000 0.453 177 Y N 0.369 120.764 120.300 0.158 0.000 2.293 177 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 177 Y C 2.113 178.190 175.900 0.295 0.000 1.137 177 Y CA 0.761 58.986 58.100 0.209 0.000 1.202 177 Y CB -0.383 38.174 38.460 0.161 0.000 0.990 177 Y HN -0.119 nan 8.280 nan 0.000 0.537 178 F N 0.675 120.711 119.950 0.144 0.000 2.051 178 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 178 F C 2.723 178.501 175.800 -0.036 0.000 1.122 178 F CA 2.048 60.051 58.000 0.005 0.000 1.201 178 F CB -1.067 37.885 39.000 -0.081 0.000 0.978 178 F HN 0.080 nan 8.300 nan 0.000 0.472 179 S N -0.516 115.131 115.700 -0.089 0.000 2.400 179 S HA -0.322 4.148 4.470 -0.000 0.000 0.232 179 S C 2.021 176.573 174.600 -0.081 0.000 1.025 179 S CA 1.293 59.392 58.200 -0.169 0.000 0.993 179 S CB -1.685 61.505 63.200 -0.017 0.000 0.808 179 S HN 0.657 nan 8.310 nan 0.000 0.478 180 Y N 2.247 122.454 120.300 -0.156 0.000 2.163 180 Y HA -0.064 4.486 4.550 -0.000 0.000 0.288 180 Y C 2.552 178.330 175.900 -0.203 0.000 1.136 180 Y CA 1.825 59.816 58.100 -0.182 0.000 1.147 180 Y CB -0.712 37.587 38.460 -0.268 0.000 0.987 180 Y HN 0.285 nan 8.280 nan 0.000 0.509 181 Q N -1.422 118.131 119.800 -0.412 0.000 2.119 181 Q HA -0.230 4.110 4.340 -0.000 0.000 0.201 181 Q C 2.030 177.952 176.000 -0.130 0.000 0.972 181 Q CA 1.702 57.296 55.803 -0.349 0.000 0.847 181 Q CB -0.465 28.264 28.738 -0.016 0.000 0.903 181 Q HN 0.644 nan 8.270 nan 0.000 0.433 182 Y N 1.289 121.449 120.300 -0.233 0.000 2.145 182 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 182 Y C 2.348 178.210 175.900 -0.064 0.000 1.145 182 Y CA 1.871 59.901 58.100 -0.118 0.000 1.148 182 Y CB -0.398 37.800 38.460 -0.436 0.000 0.981 182 Y HN -0.015 nan 8.280 nan 0.000 0.507 183 T N 0.831 115.314 114.554 -0.117 0.000 2.746 183 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 183 T C 1.960 176.525 174.700 -0.225 0.000 1.039 183 T CA 1.599 63.603 62.100 -0.160 0.000 1.142 183 T CB -0.195 68.618 68.868 -0.092 0.000 0.866 183 T HN 0.316 nan 8.240 nan 0.000 0.444 184 R N -0.179 120.120 120.500 -0.336 0.000 2.096 184 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 184 R C 2.200 178.349 176.300 -0.252 0.000 1.127 184 R CA 1.103 56.985 56.100 -0.363 0.000 0.968 184 R CB -0.525 29.456 30.300 -0.532 0.000 0.861 184 R HN 0.341 nan 8.270 nan 0.000 0.440 185 F N 1.780 121.501 119.950 -0.382 0.000 2.102 185 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 185 F C 1.979 177.553 175.800 -0.376 0.000 1.105 185 F CA 1.360 59.133 58.000 -0.377 0.000 1.239 185 F CB -0.449 38.348 39.000 -0.338 0.000 0.991 185 F HN -0.108 nan 8.300 nan 0.000 0.474 186 L N -0.689 120.298 121.223 -0.394 0.000 2.083 186 L HA -0.267 4.073 4.340 -0.000 0.000 0.209 186 L C 2.729 179.369 176.870 -0.383 0.000 1.083 186 L CA 1.667 56.254 54.840 -0.422 0.000 0.752 186 L CB -1.113 40.768 42.059 -0.297 0.000 0.899 186 L HN 0.301 nan 8.230 nan 0.000 0.433 187 H N 0.582 119.397 119.070 -0.424 0.000 2.326 187 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 187 H C 2.193 177.070 175.328 -0.752 0.000 1.081 187 H CA 1.672 57.464 56.048 -0.428 0.000 1.334 187 H CB 0.042 29.613 29.762 -0.319 0.000 1.385 187 H HN 0.272 nan 8.280 nan 0.000 0.504 188 M N 0.209 119.377 119.600 -0.721 0.000 2.374 188 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 188 M C 2.475 178.203 176.300 -0.954 0.000 1.067 188 M CA 0.689 55.163 55.300 -1.378 0.000 1.103 188 M CB 0.033 32.018 32.600 -1.025 0.000 1.402 188 M HN 0.179 nan 8.290 nan 0.000 0.444 189 L N -0.192 120.585 121.223 -0.743 0.000 2.275 189 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 189 L C 2.115 178.762 176.870 -0.372 0.000 1.119 189 L CA 0.666 55.157 54.840 -0.581 0.000 0.790 189 L CB -0.524 41.129 42.059 -0.677 0.000 0.919 189 L HN 0.250 nan 8.230 nan 0.000 0.443 190 E N -0.700 119.254 120.200 -0.409 0.000 2.478 190 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 190 E C 1.634 178.233 176.600 -0.001 0.000 1.046 190 E CA 0.544 56.811 56.400 -0.223 0.000 0.870 190 E CB -0.003 29.533 29.700 -0.272 0.000 0.818 190 E HN 0.553 nan 8.360 nan 0.000 0.527 191 W N 0.468 121.682 121.300 -0.143 0.000 2.905 191 W HA 0.153 4.813 4.660 -0.000 0.000 0.251 191 W C 0.648 177.121 176.519 -0.077 0.000 1.305 191 W CA -0.244 57.044 57.345 -0.095 0.000 1.465 191 W CB -0.414 29.006 29.460 -0.066 0.000 1.122 191 W HN -0.086 nan 8.180 nan 0.000 0.659 192 L N 3.536 124.822 121.223 0.104 0.000 2.305 192 L HA 0.132 4.472 4.340 -0.000 0.000 0.281 192 L C -0.232 176.652 176.870 0.023 0.000 1.085 192 L CA -1.425 53.442 54.840 0.045 0.000 0.813 192 L CB 0.874 42.925 42.059 -0.013 0.000 1.157 192 L HN -0.326 nan 8.230 nan 0.000 0.436 193 P HA -0.097 nan 4.420 nan 0.000 0.220 193 P C 0.353 177.658 177.300 0.007 0.000 1.148 193 P CA 0.750 63.861 63.100 0.017 0.000 0.803 193 P CB 0.539 32.252 31.700 0.021 0.000 0.782 194 S N -1.096 114.606 115.700 0.005 0.000 2.533 194 S HA 0.342 4.812 4.470 -0.000 0.000 0.271 194 S C -0.775 173.820 174.600 -0.009 0.000 1.143 194 S CA -0.969 57.231 58.200 0.001 0.000 0.891 194 S CB 1.564 64.771 63.200 0.012 0.000 1.105 194 S HN 0.008 nan 8.310 nan 0.000 0.468 195 R N 3.473 123.964 120.500 -0.016 0.000 2.421 195 R HA 0.319 4.659 4.340 -0.000 0.000 0.305 195 R C -2.333 173.966 176.300 -0.003 0.000 1.039 195 R CA -0.838 55.247 56.100 -0.026 0.000 1.003 195 R CB -0.133 30.155 30.300 -0.020 0.000 0.959 195 R HN 0.382 nan 8.270 nan 0.000 0.427 196 P HA 0.050 nan 4.420 nan 0.000 0.271 196 P C -2.024 175.289 177.300 0.021 0.000 1.233 196 P CA -1.105 61.998 63.100 0.006 0.000 0.789 196 P CB 0.424 32.118 31.700 -0.010 0.000 0.951 197 P HA -0.087 nan 4.420 nan 0.000 0.218 197 P C -0.101 177.231 177.300 0.054 0.000 1.148 197 P CA 1.501 64.626 63.100 0.043 0.000 0.822 197 P CB 0.314 32.038 31.700 0.040 0.000 0.784 198 L N 0.035 121.283 121.223 0.042 0.000 2.343 198 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 198 L C -0.586 176.401 176.870 0.195 0.000 0.996 198 L CA -0.884 54.018 54.840 0.102 0.000 0.831 198 L CB 2.652 44.752 42.059 0.069 0.000 1.232 198 L HN -0.368 nan 8.230 nan 0.000 0.413 199 V N 2.724 122.774 119.914 0.227 0.000 2.407 199 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 199 V C -0.702 175.575 176.094 0.306 0.000 1.018 199 V CA -0.600 61.801 62.300 0.168 0.000 0.842 199 V CB 1.387 33.178 31.823 -0.053 0.000 0.996 199 V HN 0.876 nan 8.190 nan 0.000 0.426 200 H N 1.500 120.661 119.070 0.152 0.000 2.928 200 H HA 0.742 5.298 4.556 -0.000 0.000 0.371 200 H C 0.295 175.693 175.328 0.117 0.000 1.186 200 H CA -0.422 55.742 56.048 0.192 0.000 1.134 200 H CB 1.818 31.670 29.762 0.150 0.000 1.824 200 H HN 0.612 nan 8.280 nan 0.000 0.554 201 C N -0.354 119.092 119.300 0.243 0.000 4.921 201 C HA 0.752 5.212 4.460 -0.000 0.000 0.477 201 C C 0.870 176.040 174.990 0.300 0.000 1.492 201 C CA 0.223 59.233 59.018 -0.014 0.000 2.292 201 C CB -0.505 27.099 27.740 -0.228 0.000 3.214 201 C HN 1.016 nan 8.230 nan 0.000 0.562 202 A N 3.334 126.462 122.820 0.513 0.000 2.363 202 A HA 0.659 4.978 4.320 -0.000 0.000 0.270 202 A C 0.206 178.047 177.584 0.429 0.000 1.121 202 A CA 0.175 52.541 52.037 0.549 0.000 0.800 202 A CB 0.333 19.616 19.000 0.472 0.000 1.052 202 A HN 0.807 nan 8.150 nan 0.000 0.493 203 N N 1.010 119.959 118.700 0.416 0.000 2.776 203 N HA 0.301 5.041 4.740 -0.000 0.000 0.319 203 N C 0.863 176.565 175.510 0.321 0.000 1.316 203 N CA -0.100 53.174 53.050 0.374 0.000 0.890 203 N CB -0.309 38.417 38.487 0.398 0.000 1.165 203 N HN 0.276 nan 8.380 nan 0.000 0.596 204 S N -0.413 115.449 115.700 0.270 0.000 2.359 204 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 204 S C 1.904 176.598 174.600 0.157 0.000 1.039 204 S CA 1.887 60.221 58.200 0.225 0.000 1.042 204 S CB -0.986 62.219 63.200 0.008 0.000 0.915 204 S HN 0.734 nan 8.310 nan 0.000 0.439 205 A N 1.630 124.506 122.820 0.094 0.000 1.865 205 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 205 A C 2.400 179.928 177.584 -0.094 0.000 1.191 205 A CA 2.040 54.065 52.037 -0.020 0.000 0.623 205 A CB -1.303 17.683 19.000 -0.024 0.000 0.826 205 A HN 0.555 nan 8.150 nan 0.000 0.444 206 A N 0.144 122.969 122.820 0.009 0.000 1.902 206 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 206 A C 2.539 180.179 177.584 0.094 0.000 1.181 206 A CA 2.547 54.611 52.037 0.045 0.000 0.623 206 A CB -1.039 18.133 19.000 0.286 0.000 0.818 206 A HN 1.057 nan 8.150 nan 0.000 0.443 207 S N -0.061 115.730 115.700 0.152 0.000 2.383 207 S HA -0.048 4.421 4.470 -0.000 0.000 0.227 207 S C 1.819 176.437 174.600 0.030 0.000 1.026 207 S CA 1.434 59.713 58.200 0.132 0.000 0.981 207 S CB -0.639 62.664 63.200 0.172 0.000 0.818 207 S HN 0.436 nan 8.310 nan 0.000 0.472 208 L N 0.133 121.352 121.223 -0.007 0.000 2.240 208 L HA 0.179 4.519 4.340 -0.000 0.000 0.211 208 L C 3.083 179.822 176.870 -0.217 0.000 1.106 208 L CA 0.741 55.538 54.840 -0.073 0.000 0.793 208 L CB -0.271 41.747 42.059 -0.069 0.000 0.927 208 L HN 0.263 nan 8.230 nan 0.000 0.446 209 R N -0.595 119.651 120.500 -0.423 0.000 2.189 209 R HA 0.086 4.426 4.340 -0.000 0.000 0.203 209 R C -0.140 175.571 176.300 -0.982 0.000 1.012 209 R CA 0.568 56.170 56.100 -0.830 0.000 1.015 209 R CB 0.486 29.994 30.300 -1.319 0.000 0.938 209 R HN 0.165 nan 8.270 nan 0.000 0.472 210 F N 0.528 120.433 119.950 -0.075 0.000 2.593 210 F HA 0.313 4.840 4.527 -0.000 0.000 0.336 210 F C -1.771 174.016 175.800 -0.021 0.000 1.491 210 F CA -2.513 55.451 58.000 -0.059 0.000 1.114 210 F CB 1.268 40.221 39.000 -0.078 0.000 1.468 210 F HN -0.153 nan 8.300 nan 0.000 0.579 211 P HA -0.189 nan 4.420 nan 0.000 0.221 211 P C 0.496 177.834 177.300 0.063 0.000 1.145 211 P CA 1.617 64.754 63.100 0.061 0.000 0.795 211 P CB 0.139 31.851 31.700 0.020 0.000 0.775 212 D N -0.660 119.777 120.400 0.063 0.000 2.349 212 D HA -0.064 4.576 4.640 -0.000 0.000 0.215 212 D C 0.998 177.294 176.300 -0.006 0.000 1.016 212 D CA 0.245 54.262 54.000 0.028 0.000 0.870 212 D CB -0.432 40.381 40.800 0.022 0.000 0.917 212 D HN 0.254 nan 8.370 nan 0.000 0.524 213 R N 0.423 120.930 120.500 0.012 0.000 2.903 213 R HA 0.252 4.592 4.340 -0.000 0.000 0.363 213 R C 0.144 176.433 176.300 -0.017 0.000 1.161 213 R CA 0.028 56.077 56.100 -0.084 0.000 1.109 213 R CB -0.119 30.090 30.300 -0.152 0.000 1.399 213 R HN 0.164 nan 8.270 nan 0.000 0.587 214 T N -2.996 111.582 114.554 0.039 0.000 3.054 214 T HA 0.232 4.582 4.350 -0.000 0.000 0.255 214 T C 0.517 175.459 174.700 0.404 0.000 1.035 214 T CA -0.246 62.011 62.100 0.260 0.000 0.941 214 T CB -0.353 68.658 68.868 0.239 0.000 1.026 214 T HN 0.220 nan 8.240 nan 0.000 0.533 215 F N 2.533 122.627 119.950 0.241 0.000 2.183 215 F HA -0.310 4.217 4.527 -0.000 0.000 0.318 215 F C 1.385 177.295 175.800 0.183 0.000 0.915 215 F CA 1.397 59.527 58.000 0.216 0.000 0.912 215 F CB -1.259 37.901 39.000 0.267 0.000 4.135 215 F HN 0.371 nan 8.300 nan 0.000 0.137 216 N N 1.329 120.295 118.700 0.443 0.000 2.205 216 N HA 0.242 4.981 4.740 -0.000 0.000 0.201 216 N C -0.127 175.566 175.510 0.306 0.000 1.128 216 N CA 0.769 54.005 53.050 0.311 0.000 0.867 216 N CB 1.705 40.360 38.487 0.279 0.000 0.996 216 N HN 0.685 nan 8.380 nan 0.000 0.503 217 M N 1.441 121.221 119.600 0.301 0.000 2.365 217 M HA 0.256 4.736 4.480 -0.000 0.000 0.288 217 M C -2.077 174.360 176.300 0.229 0.000 1.152 217 M CA -0.745 54.680 55.300 0.209 0.000 0.948 217 M CB 2.498 35.126 32.600 0.048 0.000 1.729 217 M HN -0.086 nan 8.290 nan 0.000 0.487 218 V N 1.713 121.728 119.914 0.168 0.000 2.715 218 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 218 V C -0.822 175.371 176.094 0.166 0.000 1.054 218 V CA -0.740 61.681 62.300 0.201 0.000 0.928 218 V CB 1.942 33.863 31.823 0.164 0.000 1.007 218 V HN 0.962 nan 8.190 nan 0.000 0.437 219 R N 3.326 123.963 120.500 0.228 0.000 2.278 219 R HA 0.423 4.763 4.340 -0.000 0.000 0.322 219 R C -1.368 175.105 176.300 0.287 0.000 1.058 219 R CA -0.349 55.872 56.100 0.201 0.000 0.991 219 R CB 1.090 31.507 30.300 0.195 0.000 1.140 219 R HN 0.738 nan 8.270 nan 0.000 0.518 220 F N 2.364 122.340 119.950 0.043 0.000 2.413 220 F HA 0.347 4.874 4.527 0.000 0.000 0.359 220 F C 0.716 176.492 175.800 -0.041 0.000 1.122 220 F CA -0.173 57.831 58.000 0.006 0.000 1.160 220 F CB 0.868 39.843 39.000 -0.042 0.000 1.146 220 F HN 0.536 nan 8.300 nan 0.000 0.514 221 G N 4.908 113.567 108.800 -0.235 0.000 2.694 221 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.212 221 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.212 221 G C 1.063 175.680 174.900 -0.471 0.000 2.030 221 G CA 0.179 45.117 45.100 -0.270 0.000 0.731 221 G HN 0.549 nan 8.290 nan 0.000 0.795 222 I N 2.023 122.495 120.570 -0.164 0.000 2.185 222 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 222 I C 2.844 178.776 176.117 -0.310 0.000 1.088 222 I CA 2.062 63.262 61.300 -0.168 0.000 1.347 222 I CB -0.225 37.551 38.000 -0.374 0.000 1.041 222 I HN 0.254 nan 8.210 nan 0.000 0.415 223 A N -0.368 122.141 122.820 -0.518 0.000 2.015 223 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 223 A C 2.413 179.609 177.584 -0.648 0.000 1.163 223 A CA 1.621 53.342 52.037 -0.526 0.000 0.646 223 A CB -0.793 17.945 19.000 -0.436 0.000 0.806 223 A HN 0.628 nan 8.150 nan 0.000 0.448 224 M N -1.463 117.468 119.600 -1.114 0.000 2.213 224 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 224 M C 1.089 176.982 176.300 -0.679 0.000 1.062 224 M CA 1.681 56.491 55.300 -0.817 0.000 1.105 224 M CB -0.188 31.832 32.600 -0.966 0.000 1.385 224 M HN 0.463 nan 8.290 nan 0.000 0.417 225 Y N 0.187 120.251 120.300 -0.393 0.000 2.529 225 Y HA 0.309 4.860 4.550 0.000 0.000 0.290 225 Y C 1.599 177.416 175.900 -0.138 0.000 1.177 225 Y CA 0.510 58.409 58.100 -0.335 0.000 1.305 225 Y CB -0.433 37.724 38.460 -0.504 0.000 1.047 225 Y HN 0.509 nan 8.280 nan 0.000 0.522 226 G N 0.440 109.204 108.800 -0.060 0.000 2.136 226 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 226 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 226 G C -0.275 174.618 174.900 -0.011 0.000 0.989 226 G CA -0.059 45.038 45.100 -0.004 0.000 0.682 226 G HN 0.277 nan 8.290 nan 0.000 0.522 227 L N 0.485 121.677 121.223 -0.051 0.000 2.322 227 L HA 0.767 5.107 4.340 -0.000 0.000 0.281 227 L C 0.920 177.720 176.870 -0.117 0.000 1.014 227 L CA -0.696 54.102 54.840 -0.070 0.000 0.815 227 L CB 1.857 43.863 42.059 -0.089 0.000 1.247 227 L HN 0.275 nan 8.230 nan 0.000 0.421 228 A N 4.328 127.098 122.820 -0.085 0.000 2.477 228 A HA 0.327 4.647 4.320 -0.000 0.000 0.246 228 A C -1.664 175.881 177.584 -0.065 0.000 1.078 228 A CA -0.942 51.047 52.037 -0.079 0.000 0.770 228 A CB 0.064 19.032 19.000 -0.053 0.000 1.011 228 A HN 0.628 nan 8.150 nan 0.000 0.494 229 P HA -0.085 nan 4.420 nan 0.000 0.217 229 P C 0.301 177.673 177.300 0.119 0.000 1.148 229 P CA 1.993 65.132 63.100 0.065 0.000 0.828 229 P CB 0.129 31.870 31.700 0.067 0.000 0.783 230 S N -5.666 110.062 115.700 0.046 0.000 2.567 230 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 230 S C -2.707 171.898 174.600 0.009 0.000 1.152 230 S CA -1.285 56.942 58.200 0.044 0.000 0.835 230 S CB 1.354 64.578 63.200 0.040 0.000 1.115 230 S HN -0.291 nan 8.310 nan 0.000 0.459 231 P HA 0.112 nan 4.420 nan 0.000 0.220 231 P C 1.630 178.924 177.300 -0.010 0.000 1.148 231 P CA 1.498 64.598 63.100 -0.001 0.000 0.803 231 P CB -0.302 31.402 31.700 0.006 0.000 0.782 232 G N 0.477 109.271 108.800 -0.010 0.000 2.443 232 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 232 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 232 G C 1.264 176.143 174.900 -0.034 0.000 1.131 232 G CA 0.536 45.625 45.100 -0.018 0.000 0.775 232 G HN 0.435 nan 8.290 nan 0.000 0.547 233 I N -3.379 117.164 120.570 -0.045 0.000 4.018 233 I HA 0.382 4.552 4.170 -0.000 0.000 0.337 233 I C 1.878 177.948 176.117 -0.078 0.000 1.327 233 I CA -0.188 61.068 61.300 -0.073 0.000 1.100 233 I CB 0.279 38.219 38.000 -0.100 0.000 1.025 233 I HN -0.123 nan 8.210 nan 0.000 0.396 234 K N 2.387 122.752 120.400 -0.058 0.000 2.074 234 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 234 K C -0.385 176.177 176.600 -0.063 0.000 1.048 234 K CA 1.989 58.240 56.287 -0.060 0.000 0.926 234 K CB -1.122 31.354 32.500 -0.039 0.000 0.713 234 K HN 0.441 nan 8.250 nan 0.000 0.444 235 P HA -0.075 nan 4.420 nan 0.000 0.233 235 P C 0.993 178.256 177.300 -0.061 0.000 1.167 235 P CA 1.011 64.082 63.100 -0.047 0.000 0.770 235 P CB 0.094 31.774 31.700 -0.035 0.000 0.837 236 L N -1.501 119.673 121.223 -0.083 0.000 2.529 236 L HA 0.093 4.433 4.340 -0.000 0.000 0.223 236 L C 0.749 177.541 176.870 -0.130 0.000 1.113 236 L CA -0.340 54.437 54.840 -0.106 0.000 0.861 236 L CB -0.429 41.550 42.059 -0.133 0.000 1.012 236 L HN -0.077 nan 8.230 nan 0.000 0.461 237 L N 2.002 123.144 121.223 -0.134 0.000 2.455 237 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 237 L C -0.622 176.165 176.870 -0.138 0.000 1.174 237 L CA -0.784 53.952 54.840 -0.174 0.000 0.869 237 L CB -0.129 41.802 42.059 -0.213 0.000 1.130 237 L HN -0.098 nan 8.230 nan 0.000 0.474 238 P HA -0.132 nan 4.420 nan 0.000 0.220 238 P C -0.671 176.706 177.300 0.128 0.000 1.148 238 P CA 1.290 64.398 63.100 0.013 0.000 0.803 238 P CB 0.102 31.853 31.700 0.085 0.000 0.782 239 Y N -2.630 117.659 120.300 -0.019 0.000 2.609 239 Y HA 0.712 5.262 4.550 -0.000 0.000 0.336 239 Y C -3.044 172.857 175.900 0.001 0.000 1.129 239 Y CA -3.512 54.583 58.100 -0.008 0.000 1.040 239 Y CB -0.437 38.018 38.460 -0.007 0.000 1.310 239 Y HN -0.331 nan 8.280 nan 0.000 0.460 240 P HA 0.243 nan 4.420 nan 0.000 0.271 240 P C -0.832 176.538 177.300 0.117 0.000 1.226 240 P CA 0.068 63.213 63.100 0.074 0.000 0.765 240 P CB 1.365 33.115 31.700 0.083 0.000 0.835 241 L N 3.520 124.750 121.223 0.012 0.000 2.350 241 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 241 L C 1.013 177.923 176.870 0.066 0.000 1.099 241 L CA -0.475 54.390 54.840 0.041 0.000 0.808 241 L CB 0.588 42.622 42.059 -0.040 0.000 1.149 241 L HN 0.242 nan 8.230 nan 0.000 0.442 242 K N 2.619 123.074 120.400 0.092 0.000 2.293 242 K HA 0.269 4.589 4.320 -0.000 0.000 0.267 242 K C -0.611 176.041 176.600 0.087 0.000 1.010 242 K CA -0.557 55.781 56.287 0.085 0.000 0.875 242 K CB 1.728 34.285 32.500 0.096 0.000 1.106 242 K HN 0.459 nan 8.250 nan 0.000 0.450 243 E N 1.581 121.833 120.200 0.087 0.000 2.376 243 E HA 0.042 4.392 4.350 -0.000 0.000 0.266 243 E C 0.234 176.929 176.600 0.158 0.000 1.009 243 E CA -0.045 56.427 56.400 0.121 0.000 0.902 243 E CB 0.866 30.631 29.700 0.109 0.000 0.972 243 E HN 0.742 nan 8.360 nan 0.000 0.439 244 A N 5.117 128.084 122.820 0.245 0.000 2.197 244 A HA 0.111 4.431 4.320 -0.000 0.000 0.210 244 A C 0.067 177.847 177.584 0.326 0.000 1.180 244 A CA -0.158 52.051 52.037 0.286 0.000 0.846 244 A CB 0.283 19.485 19.000 0.337 0.000 0.884 244 A HN 0.584 nan 8.150 nan 0.000 0.487 245 F N 1.632 121.685 119.950 0.172 0.000 2.420 245 F HA 0.547 5.073 4.527 -0.000 0.000 0.342 245 F C 0.337 176.109 175.800 -0.048 0.000 1.113 245 F CA -0.246 57.757 58.000 0.005 0.000 1.059 245 F CB 1.525 40.443 39.000 -0.136 0.000 1.128 245 F HN 0.087 nan 8.300 nan 0.000 0.475 246 S N 6.024 121.491 115.700 -0.389 0.000 2.588 246 S HA 0.819 5.289 4.470 -0.000 0.000 0.275 246 S C -1.851 172.304 174.600 -0.742 0.000 1.130 246 S CA -0.856 57.133 58.200 -0.353 0.000 0.855 246 S CB 2.039 65.143 63.200 -0.161 0.000 1.116 246 S HN 0.779 nan 8.310 nan 0.000 0.472 247 L N 2.192 122.908 121.223 -0.844 0.000 2.438 247 L HA 0.671 5.011 4.340 -0.000 0.000 0.270 247 L C -1.332 174.813 176.870 -1.209 0.000 0.972 247 L CA -0.047 54.279 54.840 -0.856 0.000 0.831 247 L CB 1.675 43.496 42.059 -0.395 0.000 1.273 247 L HN 0.992 nan 8.230 nan 0.000 0.405 248 H N 2.225 120.776 119.070 -0.864 0.000 2.907 248 H HA 0.813 5.369 4.556 -0.000 0.000 0.361 248 H C -1.124 173.607 175.328 -0.994 0.000 1.194 248 H CA -0.780 54.683 56.048 -0.974 0.000 1.152 248 H CB 2.254 31.236 29.762 -1.299 0.000 1.867 248 H HN 0.597 nan 8.280 nan 0.000 0.561 249 S N -0.239 115.146 115.700 -0.525 0.000 2.672 249 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 249 S C -1.409 173.164 174.600 -0.044 0.000 1.171 249 S CA -0.790 57.261 58.200 -0.249 0.000 0.817 249 S CB 1.909 64.976 63.200 -0.221 0.000 1.150 249 S HN 0.615 nan 8.310 nan 0.000 0.478 250 R N 0.845 121.387 120.500 0.070 0.000 2.744 250 R HA 0.523 4.863 4.340 -0.000 0.000 0.279 250 R C -1.083 175.248 176.300 0.051 0.000 0.977 250 R CA -0.825 55.329 56.100 0.091 0.000 0.906 250 R CB 1.363 31.762 30.300 0.165 0.000 1.197 250 R HN 0.541 nan 8.270 nan 0.000 0.463 251 L N 2.664 123.909 121.223 0.037 0.000 2.499 251 L HA 0.020 4.360 4.340 -0.000 0.000 0.273 251 L C 1.428 178.333 176.870 0.059 0.000 1.195 251 L CA -0.072 54.789 54.840 0.035 0.000 0.882 251 L CB 0.707 42.779 42.059 0.022 0.000 1.133 251 L HN 0.622 nan 8.230 nan 0.000 0.483 252 V N -1.241 118.718 119.914 0.076 0.000 3.661 252 V HA 0.268 4.388 4.120 -0.000 0.000 0.271 252 V C 0.070 176.262 176.094 0.162 0.000 1.315 252 V CA 0.112 62.467 62.300 0.092 0.000 1.072 252 V CB -0.202 31.662 31.823 0.069 0.000 0.830 252 V HN 0.849 nan 8.190 nan 0.000 0.443 253 H N -0.812 118.273 119.070 0.024 0.000 3.079 253 H HA 0.784 5.340 4.556 -0.000 0.000 0.356 253 H C -1.763 173.596 175.328 0.051 0.000 1.221 253 H CA -0.497 55.571 56.048 0.033 0.000 1.185 253 H CB 2.282 32.059 29.762 0.025 0.000 1.882 253 H HN -0.014 nan 8.280 nan 0.000 0.543 254 V N 4.572 124.268 119.914 -0.363 0.000 2.808 254 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 254 V C -1.076 174.834 176.094 -0.307 0.000 1.099 254 V CA -0.828 61.351 62.300 -0.202 0.000 0.920 254 V CB 1.939 33.752 31.823 -0.017 0.000 1.014 254 V HN 0.899 nan 8.190 nan 0.000 0.425 255 K N 2.330 122.669 120.400 -0.100 0.000 2.575 255 K HA 0.667 4.987 4.320 -0.000 0.000 0.279 255 K C -1.465 175.041 176.600 -0.156 0.000 0.969 255 K CA -1.122 55.111 56.287 -0.091 0.000 0.868 255 K CB 2.801 35.187 32.500 -0.190 0.000 1.457 255 K HN 0.438 nan 8.250 nan 0.000 0.426 256 K N 2.830 122.956 120.400 -0.457 0.000 2.213 256 K HA 0.368 4.688 4.320 -0.000 0.000 0.270 256 K C -0.965 175.384 176.600 -0.419 0.000 1.002 256 K CA -0.680 55.103 56.287 -0.840 0.000 0.868 256 K CB 0.796 32.466 32.500 -1.384 0.000 1.093 256 K HN 0.591 nan 8.250 nan 0.000 0.454 257 L N 3.089 124.123 121.223 -0.315 0.000 2.352 257 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 257 L C 0.202 176.974 176.870 -0.164 0.000 1.034 257 L CA -1.091 53.647 54.840 -0.170 0.000 0.806 257 L CB 1.626 43.639 42.059 -0.077 0.000 1.244 257 L HN 0.562 nan 8.230 nan 0.000 0.447 258 Q N 1.049 120.782 119.800 -0.110 0.000 2.226 258 Q HA 0.411 4.751 4.340 -0.000 0.000 0.256 258 Q C -2.332 173.626 176.000 -0.069 0.000 0.962 258 Q CA -2.050 53.697 55.803 -0.092 0.000 0.887 258 Q CB 1.471 30.164 28.738 -0.075 0.000 1.282 258 Q HN 0.245 nan 8.270 nan 0.000 0.449 259 P HA -0.009 nan 4.420 nan 0.000 0.264 259 P C 0.563 177.830 177.300 -0.056 0.000 1.183 259 P CA 1.287 64.352 63.100 -0.059 0.000 0.763 259 P CB 0.352 32.022 31.700 -0.049 0.000 0.807 260 G N 1.587 110.347 108.800 -0.066 0.000 2.234 260 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 260 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 260 G C 0.045 174.915 174.900 -0.050 0.000 0.997 260 G CA -0.377 44.689 45.100 -0.058 0.000 0.623 260 G HN 0.551 nan 8.290 nan 0.000 0.514 261 E N 1.454 121.627 120.200 -0.044 0.000 2.354 261 E HA 0.404 4.754 4.350 -0.000 0.000 0.269 261 E C 0.091 176.686 176.600 -0.008 0.000 1.036 261 E CA -0.192 56.194 56.400 -0.024 0.000 0.876 261 E CB 0.648 30.335 29.700 -0.021 0.000 1.009 261 E HN 0.133 nan 8.360 nan 0.000 0.416 262 K N 1.405 121.810 120.400 0.008 0.000 2.098 262 K HA 0.477 4.797 4.320 -0.000 0.000 0.258 262 K C -0.551 176.094 176.600 0.075 0.000 0.973 262 K CA -0.758 55.552 56.287 0.038 0.000 0.898 262 K CB 1.645 34.159 32.500 0.023 0.000 1.057 262 K HN 0.190 nan 8.250 nan 0.000 0.447 263 V N 0.785 120.781 119.914 0.137 0.000 2.577 263 V HA 0.318 4.438 4.120 -0.000 0.000 0.303 263 V C 0.228 176.351 176.094 0.048 0.000 1.042 263 V CA -0.562 61.797 62.300 0.099 0.000 0.872 263 V CB 1.410 33.319 31.823 0.143 0.000 0.998 263 V HN 1.024 nan 8.190 nan 0.000 0.423 264 S N 3.089 118.761 115.700 -0.047 0.000 3.756 264 S HA -0.178 4.292 4.470 -0.000 0.000 0.640 264 S C -0.256 174.281 174.600 -0.105 0.000 2.059 264 S CA -0.050 58.073 58.200 -0.129 0.000 2.224 264 S CB -0.622 62.563 63.200 -0.025 0.000 0.327 264 S HN 0.629 nan 8.310 nan 0.000 1.789 265 F N 1.883 121.868 119.950 0.059 0.000 2.629 265 F HA 0.346 4.873 4.527 -0.000 0.000 0.377 265 F C 1.977 177.809 175.800 0.053 0.000 1.101 265 F CA 1.357 59.391 58.000 0.056 0.000 1.301 265 F CB -0.013 39.025 39.000 0.064 0.000 1.062 265 F HN 1.114 nan 8.300 nan 0.000 0.583 266 G N 2.005 110.958 108.800 0.256 0.000 2.220 266 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.269 266 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.269 266 G C 0.710 175.676 174.900 0.110 0.000 0.977 266 G CA 0.143 45.336 45.100 0.155 0.000 0.634 266 G HN 1.987 nan 8.290 nan 0.000 0.539 267 A N -1.172 121.708 122.820 0.101 0.000 2.745 267 A HA 0.002 4.322 4.320 -0.000 0.000 0.296 267 A C 2.086 179.722 177.584 0.088 0.000 1.500 267 A CA 2.539 54.622 52.037 0.077 0.000 0.766 267 A CB -2.356 16.674 19.000 0.051 0.000 1.030 267 A HN 2.446 nan 8.150 nan 0.000 0.489 268 T N -3.633 110.991 114.554 0.117 0.000 3.118 268 T HA 0.256 4.606 4.350 -0.000 0.000 0.260 268 T C 0.311 175.111 174.700 0.167 0.000 1.139 268 T CA 1.329 63.503 62.100 0.124 0.000 1.085 268 T CB -0.153 68.794 68.868 0.131 0.000 0.934 268 T HN 1.255 nan 8.240 nan 0.000 0.518 269 Y N 1.259 121.579 120.300 0.033 0.000 2.409 269 Y HA 0.543 5.093 4.550 0.000 0.000 0.343 269 Y C -1.019 174.890 175.900 0.015 0.000 0.973 269 Y CA -0.886 57.231 58.100 0.029 0.000 1.064 269 Y CB 2.130 40.601 38.460 0.019 0.000 1.207 269 Y HN -0.021 nan 8.280 nan 0.000 0.452 270 T N 5.299 119.437 114.554 -0.692 0.000 2.841 270 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 270 T C -0.741 173.534 174.700 -0.708 0.000 0.991 270 T CA -0.589 61.226 62.100 -0.476 0.000 0.966 270 T CB 1.195 69.913 68.868 -0.250 0.000 0.962 270 T HN 0.841 nan 8.240 nan 0.000 0.438 271 A N 2.493 125.100 122.820 -0.355 0.000 2.454 271 A HA 0.324 4.644 4.320 -0.000 0.000 0.260 271 A C 1.098 178.591 177.584 -0.152 0.000 1.106 271 A CA -0.152 51.773 52.037 -0.187 0.000 0.780 271 A CB 0.288 19.279 19.000 -0.016 0.000 1.044 271 A HN 0.776 nan 8.150 nan 0.000 0.498 272 Q N 0.599 120.327 119.800 -0.121 0.000 2.354 272 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 272 Q C 1.067 177.039 176.000 -0.045 0.000 0.933 272 Q CA 1.602 57.358 55.803 -0.079 0.000 0.901 272 Q CB 0.293 28.995 28.738 -0.060 0.000 1.007 272 Q HN 0.992 nan 8.270 nan 0.000 0.495 273 T N -4.392 110.143 114.554 -0.032 0.000 2.618 273 T HA 0.368 4.718 4.350 -0.000 0.000 0.286 273 T C -0.817 173.857 174.700 -0.043 0.000 1.027 273 T CA -1.021 61.062 62.100 -0.027 0.000 1.063 273 T CB 0.988 69.852 68.868 -0.007 0.000 1.440 273 T HN -0.069 nan 8.240 nan 0.000 0.505 274 E N 0.754 120.920 120.200 -0.056 0.000 2.166 274 E HA 0.275 4.625 4.350 -0.000 0.000 0.279 274 E C -0.666 175.858 176.600 -0.126 0.000 1.095 274 E CA -0.026 56.305 56.400 -0.115 0.000 0.888 274 E CB 0.241 29.874 29.700 -0.111 0.000 1.041 274 E HN 0.469 nan 8.360 nan 0.000 0.414 275 E N 3.231 123.326 120.200 -0.175 0.000 2.312 275 E HA 0.311 4.661 4.350 -0.000 0.000 0.267 275 E C -1.397 175.034 176.600 -0.282 0.000 0.894 275 E CA -0.823 55.506 56.400 -0.119 0.000 0.773 275 E CB 1.245 30.957 29.700 0.020 0.000 1.241 275 E HN 0.397 nan 8.360 nan 0.000 0.432 276 W N 2.493 123.793 121.300 0.000 0.000 2.391 276 W HA 0.379 5.039 4.660 0.000 0.000 0.311 276 W C -0.591 175.908 176.519 -0.034 0.000 1.087 276 W CA -0.457 56.874 57.345 -0.024 0.000 1.209 276 W CB 0.784 30.227 29.460 -0.028 0.000 1.273 276 W HN 0.166 nan 8.180 nan 0.000 0.482 277 I N 3.567 124.215 120.570 0.129 0.000 2.433 277 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 277 I C 0.559 176.699 176.117 0.038 0.000 1.001 277 I CA -0.685 60.644 61.300 0.049 0.000 1.119 277 I CB 0.942 38.940 38.000 -0.005 0.000 1.289 277 I HN 0.522 nan 8.210 nan 0.000 0.438 278 G N 3.957 112.770 108.800 0.022 0.000 2.420 278 G HA2 0.642 4.602 3.960 -0.000 0.000 0.331 278 G HA3 0.642 4.602 3.960 -0.000 0.000 0.331 278 G C -0.814 174.093 174.900 0.011 0.000 1.168 278 G CA -0.246 44.862 45.100 0.013 0.000 0.936 278 G HN 0.483 nan 8.290 nan 0.000 0.479 279 T N 1.614 116.191 114.554 0.039 0.000 2.797 279 T HA 0.544 4.894 4.350 -0.000 0.000 0.279 279 T C 0.146 174.864 174.700 0.031 0.000 0.991 279 T CA -0.165 61.962 62.100 0.045 0.000 0.979 279 T CB 1.024 69.951 68.868 0.097 0.000 0.943 279 T HN 0.607 nan 8.240 nan 0.000 0.444 280 I N 0.917 121.487 120.570 -0.001 0.000 2.569 280 I HA 0.602 4.771 4.170 -0.000 0.000 0.296 280 I C -2.549 173.552 176.117 -0.027 0.000 1.028 280 I CA -3.327 57.959 61.300 -0.022 0.000 1.082 280 I CB 2.591 40.546 38.000 -0.074 0.000 1.264 280 I HN 0.258 nan 8.210 nan 0.000 0.429 281 P HA 0.310 nan 4.420 nan 0.000 0.226 281 P C -0.627 176.645 177.300 -0.047 0.000 1.783 281 P CA 0.381 63.473 63.100 -0.013 0.000 0.980 281 P CB 0.078 31.791 31.700 0.023 0.000 1.967 282 I N -0.031 120.493 120.570 -0.078 0.000 2.692 282 I HA 0.718 4.888 4.170 -0.000 0.000 0.293 282 I C -0.730 175.366 176.117 -0.034 0.000 1.200 282 I CA -0.613 60.626 61.300 -0.103 0.000 1.036 282 I CB 2.399 40.253 38.000 -0.243 0.000 1.258 282 I HN 0.177 nan 8.210 nan 0.000 0.421 283 G N 3.896 112.701 108.800 0.008 0.000 2.870 283 G HA2 0.216 4.176 3.960 -0.000 0.000 0.299 283 G HA3 0.216 4.176 3.960 -0.000 0.000 0.299 283 G C -0.466 174.502 174.900 0.113 0.000 1.324 283 G CA -0.121 45.006 45.100 0.045 0.000 0.808 283 G HN 0.687 nan 8.290 nan 0.000 0.535 284 Y N -1.197 119.180 120.300 0.129 0.000 2.421 284 Y HA 0.303 4.853 4.550 -0.000 0.000 0.292 284 Y C 2.404 178.343 175.900 0.065 0.000 1.136 284 Y CA 1.193 59.346 58.100 0.088 0.000 1.255 284 Y CB -0.702 37.785 38.460 0.045 0.000 0.991 284 Y HN 0.356 nan 8.280 nan 0.000 0.552 285 A N 0.332 123.157 122.820 0.007 0.000 2.209 285 A HA -0.057 4.263 4.320 -0.000 0.000 0.212 285 A C 1.388 178.983 177.584 0.020 0.000 1.158 285 A CA 1.201 53.274 52.037 0.060 0.000 0.742 285 A CB -0.497 18.485 19.000 -0.031 0.000 0.790 285 A HN 0.523 nan 8.150 nan 0.000 0.472 286 D N -1.366 119.048 120.400 0.023 0.000 2.369 286 D HA 0.243 4.883 4.640 -0.000 0.000 0.211 286 D C 1.290 177.633 176.300 0.071 0.000 1.077 286 D CA 0.990 54.987 54.000 -0.005 0.000 0.842 286 D CB 0.503 41.294 40.800 -0.015 0.000 0.947 286 D HN 0.540 nan 8.370 nan 0.000 0.509 287 G N 0.907 109.783 108.800 0.127 0.000 2.176 287 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 287 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 287 G C -0.021 174.985 174.900 0.177 0.000 0.986 287 G CA -0.281 44.893 45.100 0.123 0.000 0.643 287 G HN 0.371 nan 8.290 nan 0.000 0.522 288 W N 3.594 124.898 121.300 0.006 0.000 1.912 288 W HA 0.571 5.231 4.660 -0.000 0.000 0.399 288 W C 0.472 177.022 176.519 0.052 0.000 0.800 288 W CA -0.823 56.518 57.345 -0.006 0.000 1.593 288 W CB -0.353 29.096 29.460 -0.019 0.000 1.769 288 W HN 0.079 nan 8.180 nan 0.000 0.281 289 L N 4.165 125.314 121.223 -0.123 0.000 2.516 289 L HA -0.063 4.277 4.340 -0.000 0.000 0.288 289 L C 1.889 178.690 176.870 -0.114 0.000 1.246 289 L CA 0.384 55.172 54.840 -0.086 0.000 0.844 289 L CB 0.303 42.278 42.059 -0.140 0.000 1.106 289 L HN 0.368 nan 8.230 nan 0.000 0.509 290 R N 1.017 121.487 120.500 -0.050 0.000 2.159 290 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 290 R C 2.077 178.343 176.300 -0.056 0.000 1.131 290 R CA 1.285 57.367 56.100 -0.029 0.000 0.982 290 R CB -0.303 29.946 30.300 -0.086 0.000 0.868 290 R HN 0.491 nan 8.270 nan 0.000 0.453 291 R N 1.123 121.571 120.500 -0.087 0.000 2.293 291 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 291 R C 1.265 177.575 176.300 0.018 0.000 1.091 291 R CA 0.712 56.785 56.100 -0.046 0.000 1.004 291 R CB -0.052 30.200 30.300 -0.080 0.000 0.865 291 R HN 0.219 nan 8.270 nan 0.000 0.469 292 L N 0.927 122.071 121.223 -0.132 0.000 2.627 292 L HA 0.060 4.399 4.340 -0.000 0.000 0.233 292 L C 0.869 177.706 176.870 -0.056 0.000 1.144 292 L CA 0.056 54.766 54.840 -0.216 0.000 0.892 292 L CB -0.200 41.369 42.059 -0.818 0.000 1.039 292 L HN 0.288 nan 8.230 nan 0.000 0.442 293 Q N 0.052 119.855 119.800 0.006 0.000 2.395 293 Q HA -0.081 4.259 4.340 -0.000 0.000 0.271 293 Q C 0.240 176.222 176.000 -0.030 0.000 1.026 293 Q CA 0.616 56.347 55.803 -0.120 0.000 0.900 293 Q CB 0.253 28.837 28.738 -0.257 0.000 1.266 293 Q HN 0.398 nan 8.270 nan 0.000 0.430 294 H N -0.592 118.526 119.070 0.081 0.000 3.863 294 H HA -0.239 4.317 4.556 -0.000 0.000 0.160 294 H C -0.664 174.669 175.328 0.008 0.000 0.870 294 H CA 0.720 56.813 56.048 0.076 0.000 1.247 294 H CB -1.538 28.353 29.762 0.215 0.000 0.921 294 H HN 0.549 nan 8.280 nan 0.000 0.421 295 F N 2.204 122.012 119.950 -0.235 0.000 2.403 295 F HA 0.406 4.933 4.527 -0.000 0.000 0.320 295 F C 0.803 176.531 175.800 -0.119 0.000 1.176 295 F CA -0.314 57.475 58.000 -0.352 0.000 1.206 295 F CB 0.575 39.233 39.000 -0.570 0.000 1.235 295 F HN 0.038 nan 8.300 nan 0.000 0.565 296 H N 2.022 120.560 119.070 -0.886 0.000 2.457 296 H HA 0.537 5.093 4.556 -0.000 0.000 0.335 296 H C -0.454 174.618 175.328 -0.427 0.000 1.115 296 H CA -0.550 55.200 56.048 -0.497 0.000 1.219 296 H CB 1.360 30.877 29.762 -0.408 0.000 1.471 296 H HN 0.494 nan 8.280 nan 0.000 0.491 297 V N 1.068 120.959 119.914 -0.038 0.000 3.177 297 V HA 0.575 4.695 4.120 -0.000 0.000 0.319 297 V C -0.315 175.773 176.094 -0.010 0.000 1.125 297 V CA -1.163 61.150 62.300 0.020 0.000 1.029 297 V CB 1.640 33.476 31.823 0.021 0.000 1.119 297 V HN 0.538 nan 8.190 nan 0.000 0.452 298 L N 1.713 122.928 121.223 -0.014 0.000 2.313 298 L HA 0.787 5.127 4.340 -0.000 0.000 0.283 298 L C -0.694 176.166 176.870 -0.018 0.000 1.013 298 L CA -0.666 54.166 54.840 -0.013 0.000 0.816 298 L CB 1.674 43.730 42.059 -0.006 0.000 1.236 298 L HN 0.606 nan 8.230 nan 0.000 0.419 299 V N 2.936 122.841 119.914 -0.015 0.000 2.668 299 V HA 0.317 4.437 4.120 -0.000 0.000 0.304 299 V C -0.422 175.663 176.094 -0.016 0.000 1.071 299 V CA -0.157 62.133 62.300 -0.017 0.000 0.894 299 V CB 1.758 33.568 31.823 -0.021 0.000 1.008 299 V HN 0.908 nan 8.190 nan 0.000 0.425 300 D N 4.855 125.245 120.400 -0.016 0.000 2.772 300 D HA -0.123 4.517 4.640 -0.000 0.000 0.233 300 D C 1.128 177.419 176.300 -0.016 0.000 1.143 300 D CA 2.116 56.104 54.000 -0.019 0.000 0.700 300 D CB -1.117 39.666 40.800 -0.029 0.000 1.076 300 D HN 2.115 nan 8.370 nan 0.000 0.430 301 G N -0.907 107.886 108.800 -0.011 0.000 2.168 301 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 301 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 301 G C 0.221 175.115 174.900 -0.010 0.000 0.977 301 G CA 0.825 45.920 45.100 -0.010 0.000 0.659 301 G HN 0.643 nan 8.290 nan 0.000 0.533 302 Q N -0.689 119.105 119.800 -0.009 0.000 2.399 302 Q HA 0.568 4.908 4.340 -0.000 0.000 0.276 302 Q C -0.270 175.731 176.000 0.001 0.000 1.098 302 Q CA -0.947 54.853 55.803 -0.005 0.000 0.827 302 Q CB 1.710 30.447 28.738 -0.001 0.000 1.386 302 Q HN 0.235 nan 8.270 nan 0.000 0.443 303 K N 0.745 121.151 120.400 0.009 0.000 2.276 303 K HA 0.600 4.920 4.320 -0.000 0.000 0.283 303 K C -1.016 175.639 176.600 0.092 0.000 1.044 303 K CA -0.243 56.068 56.287 0.039 0.000 0.944 303 K CB 1.093 33.597 32.500 0.007 0.000 1.012 303 K HN 0.566 nan 8.250 nan 0.000 0.472 304 A N 4.779 127.636 122.820 0.063 0.000 2.374 304 A HA 0.496 4.816 4.320 -0.000 0.000 0.305 304 A C -2.604 174.896 177.584 -0.141 0.000 1.053 304 A CA -1.723 50.316 52.037 0.002 0.000 0.726 304 A CB 1.149 20.140 19.000 -0.015 0.000 1.229 304 A HN 0.431 nan 8.150 nan 0.000 0.431 305 P HA 0.343 nan 4.420 nan 0.000 0.278 305 P C -0.563 176.587 177.300 -0.251 0.000 1.238 305 P CA -0.074 62.714 63.100 -0.520 0.000 0.794 305 P CB 0.915 32.306 31.700 -0.514 0.000 0.955 306 I N 2.540 122.996 120.570 -0.190 0.000 2.416 306 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 306 I C 0.710 176.709 176.117 -0.197 0.000 1.051 306 I CA -0.532 60.704 61.300 -0.106 0.000 1.375 306 I CB 1.028 39.044 38.000 0.026 0.000 1.407 306 I HN 0.151 nan 8.210 nan 0.000 0.516 307 V N 3.545 123.297 119.914 -0.271 0.000 2.581 307 V HA 1.012 5.132 4.120 -0.000 0.000 0.303 307 V C 0.313 176.200 176.094 -0.344 0.000 1.041 307 V CA -0.246 61.768 62.300 -0.478 0.000 0.907 307 V CB 0.823 32.060 31.823 -0.976 0.000 0.994 307 V HN 1.077 nan 8.190 nan 0.000 0.442 308 G N 3.645 112.304 108.800 -0.235 0.000 2.829 308 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.628 308 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.628 308 G C -0.344 174.542 174.900 -0.024 0.000 1.412 308 G CA -0.288 44.788 45.100 -0.040 0.000 0.864 308 G HN 1.152 nan 8.290 nan 0.000 0.544 309 R N -0.818 119.718 120.500 0.060 0.000 2.643 309 R HA 0.365 4.705 4.340 -0.000 0.000 0.270 309 R C 0.861 177.248 176.300 0.143 0.000 1.061 309 R CA -0.196 55.966 56.100 0.103 0.000 1.107 309 R CB 0.445 30.857 30.300 0.186 0.000 0.999 309 R HN 0.452 nan 8.270 nan 0.000 0.460 310 I N 2.385 123.053 120.570 0.164 0.000 2.496 310 I HA 0.030 4.200 4.170 -0.000 0.000 0.285 310 I C 0.406 176.732 176.117 0.349 0.000 1.080 310 I CA -0.291 61.144 61.300 0.225 0.000 1.404 310 I CB 0.758 38.900 38.000 0.237 0.000 1.403 310 I HN 0.582 nan 8.210 nan 0.000 0.539 311 C N 5.187 124.646 119.300 0.264 0.000 2.352 311 C HA 0.204 4.664 4.460 -0.000 0.000 0.387 311 C C 1.935 176.770 174.990 -0.258 0.000 1.294 311 C CA -0.561 58.604 59.018 0.245 0.000 2.137 311 C CB 1.306 29.189 27.740 0.240 0.000 2.146 311 C HN 0.912 nan 8.230 nan 0.000 0.559 312 M N 1.031 120.263 119.600 -0.614 0.000 2.159 312 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 312 M C 0.653 176.643 176.300 -0.518 0.000 1.063 312 M CA 2.041 56.630 55.300 -1.184 0.000 1.110 312 M CB -0.114 32.128 32.600 -0.597 0.000 1.374 312 M HN 0.704 nan 8.290 nan 0.000 0.411 313 D N -0.931 119.334 120.400 -0.226 0.000 2.520 313 D HA 0.175 4.815 4.640 -0.000 0.000 0.223 313 D C -0.226 176.040 176.300 -0.055 0.000 1.186 313 D CA 0.138 54.070 54.000 -0.112 0.000 0.821 313 D CB 0.662 41.424 40.800 -0.063 0.000 1.072 313 D HN 0.465 nan 8.370 nan 0.000 0.518 314 Q N 0.006 119.786 119.800 -0.033 0.000 2.534 314 Q HA 0.610 4.950 4.340 -0.000 0.000 0.290 314 Q C -0.930 175.091 176.000 0.034 0.000 0.991 314 Q CA -0.932 54.870 55.803 -0.002 0.000 0.783 314 Q CB 2.937 31.676 28.738 0.002 0.000 1.470 314 Q HN 0.249 nan 8.270 nan 0.000 0.406 315 C N -1.255 118.063 119.300 0.030 0.000 3.288 315 C HA 0.895 5.355 4.460 -0.000 0.000 0.318 315 C C -1.318 173.678 174.990 0.010 0.000 1.356 315 C CA -0.830 58.218 59.018 0.049 0.000 1.359 315 C CB 0.872 28.682 27.740 0.118 0.000 1.688 315 C HN 0.836 nan 8.230 nan 0.000 0.467 316 M N 2.314 121.907 119.600 -0.011 0.000 2.528 316 M HA 0.808 5.288 4.480 -0.000 0.000 0.321 316 M C -0.259 175.997 176.300 -0.074 0.000 1.153 316 M CA -0.830 54.445 55.300 -0.042 0.000 0.951 316 M CB 1.635 34.198 32.600 -0.062 0.000 1.705 316 M HN 0.835 nan 8.290 nan 0.000 0.451 317 I N -1.468 119.061 120.570 -0.069 0.000 2.730 317 I HA 0.691 4.861 4.170 -0.000 0.000 0.298 317 I C -0.737 175.337 176.117 -0.072 0.000 1.089 317 I CA -1.101 60.149 61.300 -0.083 0.000 1.041 317 I CB 2.200 40.169 38.000 -0.053 0.000 1.235 317 I HN 0.653 nan 8.210 nan 0.000 0.423 318 R N 5.066 125.515 120.500 -0.085 0.000 2.234 318 R HA 0.576 4.916 4.340 -0.000 0.000 0.324 318 R C -1.129 175.185 176.300 0.022 0.000 1.054 318 R CA -0.473 55.613 56.100 -0.023 0.000 0.912 318 R CB 0.699 30.986 30.300 -0.021 0.000 1.030 318 R HN 0.715 nan 8.270 nan 0.000 0.455 319 L N 6.817 128.085 121.223 0.075 0.000 2.399 319 L HA 0.336 4.676 4.340 -0.000 0.000 0.266 319 L C -1.017 175.907 176.870 0.091 0.000 1.114 319 L CA -1.929 52.954 54.840 0.073 0.000 0.804 319 L CB 1.223 43.332 42.059 0.083 0.000 1.146 319 L HN 0.614 nan 8.230 nan 0.000 0.451 320 P HA 0.042 nan 4.420 nan 0.000 0.237 320 P C 0.415 177.736 177.300 0.035 0.000 1.178 320 P CA 0.632 63.757 63.100 0.041 0.000 0.766 320 P CB 0.595 32.302 31.700 0.011 0.000 0.876 321 G N -0.565 108.230 108.800 -0.009 0.000 2.333 321 G HA2 0.220 4.180 3.960 -0.000 0.000 0.288 321 G HA3 0.220 4.180 3.960 -0.000 0.000 0.288 321 G C -3.474 171.075 174.900 -0.585 0.000 1.286 321 G CA -0.859 44.133 45.100 -0.181 0.000 0.865 321 G HN -0.280 nan 8.290 nan 0.000 0.506 322 P HA 0.526 nan 4.420 nan 0.000 0.271 322 P C -0.519 176.462 177.300 -0.531 0.000 1.233 322 P CA 0.146 62.534 63.100 -1.187 0.000 0.764 322 P CB 0.628 31.594 31.700 -1.223 0.000 0.825 323 L N 5.533 126.532 121.223 -0.373 0.000 2.371 323 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 323 L C -2.155 174.627 176.870 -0.147 0.000 1.006 323 L CA -2.333 52.386 54.840 -0.201 0.000 0.818 323 L CB 2.647 44.630 42.059 -0.127 0.000 1.354 323 L HN 0.221 nan 8.230 nan 0.000 0.415 324 P HA 0.172 nan 4.420 nan 0.000 0.277 324 P C -0.532 176.753 177.300 -0.025 0.000 1.240 324 P CA -0.370 62.695 63.100 -0.058 0.000 0.798 324 P CB 1.380 33.051 31.700 -0.047 0.000 0.979 325 V N 1.396 121.310 119.914 0.000 0.000 2.763 325 V HA 0.278 4.398 4.120 -0.000 0.000 0.306 325 V C 1.760 177.867 176.094 0.022 0.000 1.059 325 V CA 1.959 64.275 62.300 0.026 0.000 1.138 325 V CB -0.148 31.706 31.823 0.051 0.000 0.940 325 V HN 1.110 nan 8.190 nan 0.000 0.489 326 G N 3.327 112.148 108.800 0.034 0.000 2.213 326 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 326 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 326 G C 0.350 175.274 174.900 0.041 0.000 0.992 326 G CA 0.040 45.163 45.100 0.039 0.000 0.632 326 G HN 0.774 nan 8.290 nan 0.000 0.511 327 T N 1.889 116.456 114.554 0.022 0.000 2.902 327 T HA 0.350 4.700 4.350 -0.000 0.000 0.301 327 T C 0.566 175.286 174.700 0.032 0.000 1.012 327 T CA 0.646 62.755 62.100 0.015 0.000 1.151 327 T CB 1.319 70.181 68.868 -0.010 0.000 0.946 327 T HN 0.502 nan 8.240 nan 0.000 0.542 328 K N 2.893 123.318 120.400 0.042 0.000 2.368 328 K HA 0.306 4.626 4.320 -0.000 0.000 0.282 328 K C -0.943 175.660 176.600 0.006 0.000 1.035 328 K CA -0.383 55.936 56.287 0.053 0.000 0.973 328 K CB 0.358 32.899 32.500 0.068 0.000 0.957 328 K HN 0.321 nan 8.250 nan 0.000 0.474 329 V N 3.605 123.502 119.914 -0.028 0.000 2.495 329 V HA 0.252 4.372 4.120 -0.000 0.000 0.298 329 V C -0.418 175.619 176.094 -0.095 0.000 1.031 329 V CA -0.795 61.466 62.300 -0.064 0.000 0.871 329 V CB 1.942 33.708 31.823 -0.096 0.000 0.988 329 V HN 0.832 nan 8.190 nan 0.000 0.432 330 T N 5.793 120.309 114.554 -0.064 0.000 2.772 330 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 330 T C 0.700 175.303 174.700 -0.161 0.000 0.994 330 T CA -0.217 61.833 62.100 -0.082 0.000 0.951 330 T CB 1.356 70.256 68.868 0.054 0.000 0.933 330 T HN 0.383 nan 8.240 nan 0.000 0.447 331 L N 3.375 124.411 121.223 -0.312 0.000 2.298 331 L HA 0.440 4.780 4.340 -0.000 0.000 0.209 331 L C 0.410 177.272 176.870 -0.013 0.000 1.084 331 L CA 0.983 55.672 54.840 -0.251 0.000 0.816 331 L CB 0.068 41.673 42.059 -0.756 0.000 0.967 331 L HN 0.558 nan 8.230 nan 0.000 0.460 332 I N -0.710 119.776 120.570 -0.140 0.000 2.512 332 I HA 0.633 4.803 4.170 -0.000 0.000 0.287 332 I C 0.098 176.147 176.117 -0.114 0.000 1.069 332 I CA -0.488 60.806 61.300 -0.011 0.000 1.056 332 I CB 1.723 39.769 38.000 0.076 0.000 1.229 332 I HN 0.131 nan 8.210 nan 0.000 0.429 333 G N 4.973 113.767 108.800 -0.009 0.000 2.315 333 G HA2 0.049 4.009 3.960 -0.000 0.000 0.296 333 G HA3 0.049 4.009 3.960 -0.000 0.000 0.296 333 G C -1.758 173.163 174.900 0.036 0.000 1.289 333 G CA -0.978 44.126 45.100 0.007 0.000 0.996 333 G HN 0.664 nan 8.290 nan 0.000 0.487 334 R N 0.061 120.591 120.500 0.050 0.000 2.589 334 R HA 0.725 5.065 4.340 -0.000 0.000 0.293 334 R C -0.905 175.415 176.300 0.033 0.000 0.963 334 R CA -0.570 55.550 56.100 0.034 0.000 0.905 334 R CB 1.442 31.755 30.300 0.021 0.000 1.144 334 R HN 0.577 nan 8.270 nan 0.000 0.459 335 Q N 2.762 122.572 119.800 0.017 0.000 2.444 335 Q HA 0.272 4.612 4.340 -0.000 0.000 0.251 335 Q C -0.240 175.761 176.000 0.000 0.000 0.939 335 Q CA 0.278 56.087 55.803 0.009 0.000 0.740 335 Q CB 1.760 30.505 28.738 0.010 0.000 1.308 335 Q HN 1.034 nan 8.270 nan 0.000 0.461 336 G N 3.231 112.029 108.800 -0.004 0.000 2.574 336 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.301 336 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.301 336 G C 0.430 175.328 174.900 -0.004 0.000 1.166 336 G CA 0.474 45.571 45.100 -0.006 0.000 0.971 336 G HN 0.656 nan 8.290 nan 0.000 0.542 337 D N 1.656 122.053 120.400 -0.005 0.000 2.350 337 D HA 0.126 4.766 4.640 -0.000 0.000 0.213 337 D C 0.370 176.667 176.300 -0.005 0.000 1.031 337 D CA 0.523 54.520 54.000 -0.005 0.000 0.861 337 D CB 0.059 40.855 40.800 -0.007 0.000 0.926 337 D HN 0.439 nan 8.370 nan 0.000 0.520 338 E N 0.269 120.467 120.200 -0.005 0.000 2.214 338 E HA 0.373 4.723 4.350 -0.000 0.000 0.274 338 E C -0.769 175.834 176.600 0.004 0.000 0.977 338 E CA -0.780 55.617 56.400 -0.005 0.000 0.827 338 E CB 3.070 32.763 29.700 -0.012 0.000 1.130 338 E HN -0.167 nan 8.360 nan 0.000 0.394 339 V N 3.325 123.244 119.914 0.008 0.000 2.888 339 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 339 V C -1.359 174.758 176.094 0.038 0.000 1.114 339 V CA -0.607 61.707 62.300 0.024 0.000 0.940 339 V CB 1.813 33.651 31.823 0.026 0.000 1.021 339 V HN 0.561 nan 8.190 nan 0.000 0.426 340 I N 5.132 125.739 120.570 0.062 0.000 2.418 340 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 340 I C 0.096 176.286 176.117 0.122 0.000 1.008 340 I CA -0.186 61.184 61.300 0.117 0.000 1.104 340 I CB 2.037 40.141 38.000 0.174 0.000 1.264 340 I HN 0.681 nan 8.210 nan 0.000 0.438 341 S N 4.948 120.723 115.700 0.126 0.000 2.722 341 S HA 0.504 4.974 4.470 -0.000 0.000 0.292 341 S C 1.209 175.876 174.600 0.112 0.000 1.135 341 S CA -0.574 57.689 58.200 0.104 0.000 1.003 341 S CB 1.163 64.409 63.200 0.077 0.000 1.067 341 S HN 0.571 nan 8.310 nan 0.000 0.546 342 I N 1.474 122.094 120.570 0.083 0.000 2.361 342 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 342 I C 1.486 177.620 176.117 0.029 0.000 1.133 342 I CA 1.107 62.434 61.300 0.045 0.000 1.413 342 I CB -0.280 37.727 38.000 0.011 0.000 1.073 342 I HN 0.651 nan 8.210 nan 0.000 0.424 343 D N 0.864 121.289 120.400 0.041 0.000 2.178 343 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 343 D C 1.715 178.052 176.300 0.062 0.000 0.980 343 D CA 1.157 55.181 54.000 0.038 0.000 0.842 343 D CB -0.278 40.544 40.800 0.037 0.000 0.948 343 D HN 0.351 nan 8.370 nan 0.000 0.472 344 D N 0.043 120.508 120.400 0.108 0.000 2.144 344 D HA -0.077 4.562 4.640 -0.000 0.000 0.200 344 D C 2.283 178.687 176.300 0.172 0.000 0.978 344 D CA 0.390 54.505 54.000 0.191 0.000 0.833 344 D CB -0.011 40.956 40.800 0.278 0.000 0.961 344 D HN 0.100 nan 8.370 nan 0.000 0.470 345 V N 1.629 121.556 119.914 0.022 0.000 2.358 345 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 345 V C 2.582 178.557 176.094 -0.198 0.000 1.047 345 V CA 1.622 63.740 62.300 -0.302 0.000 1.035 345 V CB -0.715 30.947 31.823 -0.268 0.000 0.658 345 V HN 0.152 nan 8.190 nan 0.000 0.452 346 A N 0.122 122.891 122.820 -0.085 0.000 1.933 346 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 346 A C 2.409 179.973 177.584 -0.033 0.000 1.175 346 A CA 2.041 54.041 52.037 -0.062 0.000 0.628 346 A CB -0.559 18.427 19.000 -0.024 0.000 0.814 346 A HN 0.496 nan 8.150 nan 0.000 0.444 347 R N -1.427 119.082 120.500 0.015 0.000 2.073 347 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 347 R C 2.166 178.488 176.300 0.037 0.000 1.134 347 R CA 2.034 58.158 56.100 0.039 0.000 0.952 347 R CB -0.499 29.853 30.300 0.086 0.000 0.850 347 R HN 0.703 nan 8.270 nan 0.000 0.433 348 H N 0.099 119.156 119.070 -0.021 0.000 2.387 348 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 348 H C 1.757 177.029 175.328 -0.094 0.000 1.090 348 H CA 1.826 57.862 56.048 -0.020 0.000 1.332 348 H CB -0.014 29.723 29.762 -0.042 0.000 1.386 348 H HN 0.175 nan 8.280 nan 0.000 0.516 349 L N 0.226 121.398 121.223 -0.085 0.000 2.552 349 L HA -0.010 4.330 4.340 -0.000 0.000 0.227 349 L C 0.167 176.970 176.870 -0.111 0.000 1.146 349 L CA 0.628 55.391 54.840 -0.129 0.000 0.858 349 L CB -0.106 41.856 42.059 -0.161 0.000 0.969 349 L HN 0.385 nan 8.230 nan 0.000 0.451 350 E N 0.263 120.408 120.200 -0.092 0.000 2.271 350 E HA -0.215 4.135 4.350 -0.000 0.000 0.223 350 E C 0.209 176.774 176.600 -0.059 0.000 1.223 350 E CA 0.598 56.955 56.400 -0.071 0.000 0.704 350 E CB -1.336 28.316 29.700 -0.081 0.000 1.194 350 E HN 0.435 nan 8.360 nan 0.000 0.375 351 T N -1.178 113.346 114.554 -0.050 0.000 2.590 351 T HA 0.755 5.105 4.350 -0.000 0.000 0.282 351 T C -0.806 173.886 174.700 -0.013 0.000 0.989 351 T CA -0.400 61.676 62.100 -0.040 0.000 1.091 351 T CB 1.185 70.020 68.868 -0.055 0.000 1.460 351 T HN 0.324 nan 8.240 nan 0.000 0.499 352 I N 0.949 121.525 120.570 0.010 0.000 2.750 352 I HA 0.561 4.731 4.170 -0.000 0.000 0.308 352 I C 1.186 177.353 176.117 0.084 0.000 1.016 352 I CA -1.124 60.218 61.300 0.069 0.000 1.098 352 I CB 1.716 39.792 38.000 0.126 0.000 1.279 352 I HN 0.737 nan 8.210 nan 0.000 0.454 353 N N 2.366 121.118 118.700 0.087 0.000 2.272 353 N HA -0.278 4.462 4.740 -0.000 0.000 0.185 353 N C 1.267 176.789 175.510 0.020 0.000 1.014 353 N CA 1.649 54.710 53.050 0.017 0.000 0.870 353 N CB -0.957 37.512 38.487 -0.029 0.000 0.975 353 N HN 0.785 nan 8.380 nan 0.000 0.433 354 Y N 0.718 120.994 120.300 -0.040 0.000 2.151 354 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 354 Y C 2.612 178.427 175.900 -0.142 0.000 1.166 354 Y CA 1.665 59.719 58.100 -0.077 0.000 1.163 354 Y CB -0.469 37.932 38.460 -0.098 0.000 0.974 354 Y HN 0.273 nan 8.280 nan 0.000 0.511 355 E N -0.100 120.135 120.200 0.059 0.000 2.208 355 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 355 E C 2.030 178.581 176.600 -0.083 0.000 0.988 355 E CA 0.842 57.221 56.400 -0.036 0.000 0.828 355 E CB 0.009 29.684 29.700 -0.042 0.000 0.763 355 E HN 0.262 nan 8.360 nan 0.000 0.478 356 V N 2.157 122.011 119.914 -0.100 0.000 2.223 356 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 356 V C -0.678 175.279 176.094 -0.228 0.000 1.045 356 V CA 2.255 64.466 62.300 -0.148 0.000 1.000 356 V CB -1.575 30.163 31.823 -0.143 0.000 0.635 356 V HN 0.371 nan 8.190 nan 0.000 0.445 357 P HA -0.115 nan 4.420 nan 0.000 0.220 357 P C 1.716 178.822 177.300 -0.324 0.000 1.148 357 P CA 1.428 64.156 63.100 -0.620 0.000 0.803 357 P CB -0.267 30.919 31.700 -0.856 0.000 0.782 358 C N -0.484 118.700 119.300 -0.192 0.000 2.432 358 C HA -0.030 4.430 4.460 -0.000 0.000 0.280 358 C C 2.687 177.640 174.990 -0.061 0.000 1.353 358 C CA 1.543 60.496 59.018 -0.107 0.000 1.766 358 C CB -1.925 25.747 27.740 -0.114 0.000 1.924 358 C HN 0.318 nan 8.230 nan 0.000 0.509 359 T N 0.618 115.128 114.554 -0.074 0.000 3.054 359 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 359 T C 0.653 175.355 174.700 0.003 0.000 1.092 359 T CA 0.394 62.477 62.100 -0.028 0.000 1.121 359 T CB -0.084 68.760 68.868 -0.041 0.000 0.912 359 T HN 0.187 nan 8.240 nan 0.000 0.489 360 I N 4.312 124.872 120.570 -0.017 0.000 2.671 360 I HA 0.068 4.238 4.170 -0.000 0.000 0.285 360 I C 1.262 177.400 176.117 0.036 0.000 1.148 360 I CA -0.176 61.147 61.300 0.038 0.000 1.386 360 I CB -0.839 37.214 38.000 0.088 0.000 1.406 360 I HN 0.248 nan 8.210 nan 0.000 0.540 361 S N 7.128 122.837 115.700 0.016 0.000 2.617 361 S HA 0.057 4.527 4.470 -0.000 0.000 0.259 361 S C 1.340 175.900 174.600 -0.067 0.000 1.301 361 S CA -0.259 57.942 58.200 0.002 0.000 0.984 361 S CB 0.358 63.528 63.200 -0.050 0.000 0.954 361 S HN 0.576 nan 8.310 nan 0.000 0.572 362 Y N -0.355 119.980 120.300 0.057 0.000 2.384 362 Y HA 0.008 4.558 4.550 -0.000 0.000 0.289 362 Y C 2.333 178.264 175.900 0.052 0.000 1.152 362 Y CA 1.269 59.404 58.100 0.059 0.000 1.258 362 Y CB -0.566 37.930 38.460 0.059 0.000 0.979 362 Y HN 0.616 nan 8.280 nan 0.000 0.549 363 R N 0.705 120.548 120.500 -1.095 0.000 2.237 363 R HA 0.066 4.406 4.340 -0.000 0.000 0.219 363 R C -0.347 175.796 176.300 -0.262 0.000 1.080 363 R CA 0.485 56.170 56.100 -0.691 0.000 0.995 363 R CB -0.020 29.854 30.300 -0.711 0.000 0.875 363 R HN 0.236 nan 8.270 nan 0.000 0.462 364 V N 3.365 123.158 119.914 -0.202 0.000 2.364 364 V HA 0.232 4.352 4.120 -0.000 0.000 0.272 364 V C -2.154 173.862 176.094 -0.129 0.000 1.036 364 V CA -2.044 60.173 62.300 -0.138 0.000 0.880 364 V CB 1.261 33.021 31.823 -0.105 0.000 0.991 364 V HN 0.094 nan 8.190 nan 0.000 0.460 365 P HA 0.322 nan 4.420 nan 0.000 0.269 365 P C -0.633 176.520 177.300 -0.244 0.000 1.215 365 P CA -0.466 62.486 63.100 -0.246 0.000 0.780 365 P CB 0.579 31.938 31.700 -0.570 0.000 0.898 366 R N 2.003 122.382 120.500 -0.203 0.000 2.387 366 R HA 0.544 4.884 4.340 -0.000 0.000 0.314 366 R C -0.511 175.525 176.300 -0.440 0.000 0.958 366 R CA -0.385 55.501 56.100 -0.356 0.000 0.846 366 R CB 0.538 30.611 30.300 -0.377 0.000 1.147 366 R HN 0.455 nan 8.270 nan 0.000 0.447 367 I N 4.376 124.698 120.570 -0.414 0.000 2.354 367 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 367 I C -0.635 175.238 176.117 -0.406 0.000 0.989 367 I CA -0.620 60.514 61.300 -0.277 0.000 1.188 367 I CB 1.012 38.968 38.000 -0.073 0.000 1.342 367 I HN 0.368 nan 8.210 nan 0.000 0.457 368 F N 5.628 125.523 119.950 -0.092 0.000 2.443 368 F HA 0.511 5.038 4.527 -0.000 0.000 0.335 368 F C -0.313 175.368 175.800 -0.199 0.000 1.104 368 F CA -0.483 57.504 58.000 -0.022 0.000 1.013 368 F CB 1.119 40.121 39.000 0.004 0.000 1.136 368 F HN 0.160 nan 8.300 nan 0.000 0.470 369 F N 2.075 122.137 119.950 0.186 0.000 2.495 369 F HA 0.722 5.249 4.527 -0.000 0.000 0.327 369 F C -0.167 175.680 175.800 0.079 0.000 1.103 369 F CA -0.875 57.191 58.000 0.109 0.000 0.949 369 F CB 2.047 41.090 39.000 0.071 0.000 1.142 369 F HN 0.271 nan 8.300 nan 0.000 0.457 370 R N 0.851 121.450 120.500 0.166 0.000 2.548 370 R HA 0.428 4.768 4.340 -0.000 0.000 0.280 370 R C -1.007 175.283 176.300 -0.017 0.000 1.061 370 R CA -0.983 55.096 56.100 -0.034 0.000 0.915 370 R CB 0.329 30.548 30.300 -0.135 0.000 1.210 370 R HN 0.747 nan 8.270 nan 0.000 0.442 371 H N 3.448 122.544 119.070 0.043 0.000 2.839 371 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 371 H C -0.487 174.875 175.328 0.056 0.000 1.224 371 H CA 1.084 57.140 56.048 0.014 0.000 1.144 371 H CB -0.786 28.970 29.762 -0.010 0.000 1.372 371 H HN 0.761 nan 8.280 nan 0.000 0.408 372 K N -1.380 119.122 120.400 0.172 0.000 3.088 372 K HA -0.250 4.070 4.320 -0.000 0.000 0.273 372 K C -0.104 176.635 176.600 0.232 0.000 1.111 372 K CA 1.400 57.791 56.287 0.174 0.000 0.803 372 K CB -0.666 31.898 32.500 0.107 0.000 1.226 372 K HN 0.546 nan 8.250 nan 0.000 0.485 373 R N -0.102 120.551 120.500 0.255 0.000 2.795 373 R HA 0.480 4.820 4.340 -0.000 0.000 0.275 373 R C 0.028 176.376 176.300 0.079 0.000 0.981 373 R CA -1.069 55.144 56.100 0.189 0.000 0.917 373 R CB 1.411 31.778 30.300 0.112 0.000 1.202 373 R HN -0.004 nan 8.270 nan 0.000 0.469 374 I N 2.340 122.844 120.570 -0.111 0.000 2.533 374 I HA -0.080 4.090 4.170 -0.000 0.000 0.284 374 I C 0.823 176.824 176.117 -0.193 0.000 1.109 374 I CA 0.315 61.345 61.300 -0.449 0.000 1.412 374 I CB 0.898 38.658 38.000 -0.400 0.000 1.396 374 I HN 0.591 nan 8.210 nan 0.000 0.543 375 M N 5.039 124.541 119.600 -0.162 0.000 2.800 375 M HA 0.198 4.678 4.480 -0.000 0.000 0.257 375 M C 0.296 176.585 176.300 -0.018 0.000 1.309 375 M CA 1.047 56.323 55.300 -0.041 0.000 1.202 375 M CB 0.310 32.915 32.600 0.007 0.000 1.273 375 M HN 0.621 nan 8.290 nan 0.000 0.528 376 E N -0.956 119.261 120.200 0.028 0.000 2.401 376 E HA 0.494 4.844 4.350 -0.000 0.000 0.280 376 E C -1.833 174.878 176.600 0.184 0.000 1.039 376 E CA -0.754 55.697 56.400 0.085 0.000 0.814 376 E CB 1.682 31.415 29.700 0.055 0.000 1.275 376 E HN -0.105 nan 8.360 nan 0.000 0.448 377 V N 2.548 122.548 119.914 0.144 0.000 2.487 377 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 377 V C -0.426 175.774 176.094 0.177 0.000 1.028 377 V CA -0.690 61.696 62.300 0.143 0.000 0.860 377 V CB 1.569 33.463 31.823 0.118 0.000 0.991 377 V HN 0.637 nan 8.190 nan 0.000 0.427 378 R N 3.984 124.605 120.500 0.202 0.000 2.388 378 R HA 0.431 4.771 4.340 -0.000 0.000 0.314 378 R C -0.665 175.704 176.300 0.115 0.000 0.959 378 R CA -0.318 55.901 56.100 0.198 0.000 0.851 378 R CB 0.893 31.399 30.300 0.344 0.000 1.168 378 R HN 0.871 nan 8.270 nan 0.000 0.472 379 N N 3.095 121.862 118.700 0.112 0.000 2.518 379 N HA 0.182 4.922 4.740 -0.000 0.000 0.254 379 N C 0.590 176.175 175.510 0.124 0.000 0.979 379 N CA -0.147 52.962 53.050 0.099 0.000 0.930 379 N CB 1.563 40.131 38.487 0.135 0.000 1.152 379 N HN 0.722 nan 8.380 nan 0.000 0.505 380 A N 4.227 127.129 122.820 0.137 0.000 2.032 380 A HA -0.078 4.241 4.320 -0.000 0.000 0.221 380 A C 1.044 178.737 177.584 0.183 0.000 1.165 380 A CA 1.055 53.197 52.037 0.174 0.000 0.645 380 A CB -0.615 18.531 19.000 0.243 0.000 0.807 380 A HN 0.763 nan 8.150 nan 0.000 0.453 381 I N 0.000 120.682 120.570 0.187 0.000 2.984 381 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 381 I CA 0.000 61.406 61.300 0.176 0.000 1.566 381 I CB 0.000 38.133 38.000 0.221 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494