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 1bpo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAQILPIRFQ EHLQLQNLGI NPANIGFSTL TMESDKFICI REKVGEQAQV DATA SEQUENCE VIIDMNDPSN PIRRPISADS AIMNPASKVI ALKAGKTLQI FNIEMKSKMK DATA SEQUENCE AHTMTDDVTF WKWISLNTVA LVTDNAVYHW SMEGESQPVK MFDRHSSLAG DATA SEQUENCE CQIINYRTDA KQKWLLLTGI SAQQNRVVGA MQLYSVDRKV SQPIEGHAAS DATA SEQUENCE FAQFKMEGNA EESTLFCFAV RGQAGGKLHI IEVGTPPTGN QPFPKKAVDV DATA SEQUENCE FFPPEAQNDF PVAMQISEKH DVVFLITKYG YIHLYDLETG TCIYMNRISG DATA SEQUENCE ETIFVTAPHE ATAGIIGVNR KGQVLSVCVE EENIIPYITN VLQNPDLALR DATA SEQUENCE MAVRNNLAGA EELFARKFNA LFAQGNYSEA AKVAANAPKG ILRTPDTIRR DATA SEQUENCE FQSVPAQPGQ TSPLLQYFGI LLDQGQLNKY ESLELCRPVL QQGRKQLLEK DATA SEQUENCE WLKEDKLECS EELGDLVKSV DPTLALSVYL RANVPNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 A N 1.199 124.083 122.820 0.107 0.000 2.260 2 A HA 0.582 4.902 4.320 -0.000 0.000 0.314 2 A C 0.065 177.713 177.584 0.106 0.000 1.257 2 A CA -0.175 51.958 52.037 0.160 0.000 0.871 2 A CB 0.905 20.033 19.000 0.214 0.000 1.166 2 A HN 0.717 nan 8.150 nan 0.000 0.522 3 Q N 0.903 120.761 119.800 0.097 0.000 2.444 3 Q HA 0.427 4.767 4.340 -0.000 0.000 0.206 3 Q C -0.265 175.785 176.000 0.083 0.000 0.948 3 Q CA 0.824 56.663 55.803 0.060 0.000 0.946 3 Q CB -0.211 28.544 28.738 0.029 0.000 1.027 3 Q HN 0.764 nan 8.270 nan 0.000 0.513 4 I N -1.254 119.398 120.570 0.137 0.000 2.836 4 I HA 0.175 4.345 4.170 -0.000 0.000 0.298 4 I C -2.126 174.035 176.117 0.073 0.000 1.600 4 I CA -0.980 60.387 61.300 0.112 0.000 0.972 4 I CB 1.269 39.345 38.000 0.127 0.000 1.385 4 I HN -0.204 nan 8.210 nan 0.000 0.520 5 L N 8.330 129.530 121.223 -0.039 0.000 2.262 5 L HA 0.628 4.968 4.340 -0.000 0.000 0.288 5 L C -1.965 174.735 176.870 -0.284 0.000 1.035 5 L CA -1.619 53.118 54.840 -0.172 0.000 0.820 5 L CB 1.073 43.067 42.059 -0.108 0.000 1.204 5 L HN 0.359 nan 8.230 nan 0.000 0.424 6 P HA 0.055 nan 4.420 nan 0.000 0.240 6 P C -0.066 176.953 177.300 -0.468 0.000 1.190 6 P CA 0.597 63.352 63.100 -0.575 0.000 0.781 6 P CB 0.162 31.234 31.700 -1.048 0.000 0.931 7 I N -3.991 116.280 120.570 -0.498 0.000 3.042 7 I HA 0.601 4.771 4.170 -0.000 0.000 0.310 7 I C -0.507 175.513 176.117 -0.163 0.000 1.117 7 I CA -1.730 59.391 61.300 -0.297 0.000 1.003 7 I CB 2.424 40.238 38.000 -0.310 0.000 1.228 7 I HN -0.403 nan 8.210 nan 0.000 0.443 8 R N 2.071 122.531 120.500 -0.066 0.000 2.604 8 R HA 0.570 4.910 4.340 -0.000 0.000 0.287 8 R C -1.705 174.644 176.300 0.082 0.000 0.970 8 R CA -0.687 55.407 56.100 -0.010 0.000 0.946 8 R CB 2.342 32.633 30.300 -0.015 0.000 1.127 8 R HN 0.627 nan 8.270 nan 0.000 0.473 9 F N 2.733 122.626 119.950 -0.094 0.000 2.539 9 F HA 0.335 4.862 4.527 -0.000 0.000 0.328 9 F C -1.124 174.605 175.800 -0.119 0.000 1.148 9 F CA -0.904 57.041 58.000 -0.092 0.000 0.940 9 F CB 1.340 40.299 39.000 -0.067 0.000 1.194 9 F HN 0.436 nan 8.300 nan 0.000 0.438 10 Q N 3.538 123.152 119.800 -0.310 0.000 2.458 10 Q HA 0.471 4.811 4.340 -0.000 0.000 0.282 10 Q C -1.515 174.133 176.000 -0.588 0.000 1.106 10 Q CA -1.187 54.306 55.803 -0.517 0.000 0.814 10 Q CB 3.254 31.697 28.738 -0.492 0.000 1.425 10 Q HN 0.717 nan 8.270 nan 0.000 0.437 11 E N 0.568 120.416 120.200 -0.585 0.000 2.199 11 E HA 0.216 4.566 4.350 -0.000 0.000 0.265 11 E C -0.413 175.893 176.600 -0.489 0.000 0.882 11 E CA -0.369 55.774 56.400 -0.427 0.000 0.759 11 E CB 0.796 30.315 29.700 -0.303 0.000 1.148 11 E HN 0.702 nan 8.360 nan 0.000 0.412 12 H N 3.116 122.120 119.070 -0.109 0.000 2.750 12 H HA 0.270 4.826 4.556 -0.000 0.000 0.263 12 H C -0.093 175.201 175.328 -0.056 0.000 0.964 12 H CA 0.174 56.173 56.048 -0.080 0.000 1.205 12 H CB 1.003 30.718 29.762 -0.078 0.000 1.454 12 H HN 0.321 nan 8.280 nan 0.000 0.503 13 L N 0.206 121.440 121.223 0.019 0.000 2.940 13 L HA 0.272 4.612 4.340 -0.000 0.000 0.270 13 L C -1.591 175.281 176.870 0.003 0.000 1.030 13 L CA -0.651 54.199 54.840 0.017 0.000 0.928 13 L CB 2.240 44.325 42.059 0.043 0.000 1.506 13 L HN -0.111 nan 8.230 nan 0.000 0.405 14 Q N 0.948 120.753 119.800 0.008 0.000 2.589 14 Q HA 0.473 4.813 4.340 -0.000 0.000 0.245 14 Q C -0.363 175.652 176.000 0.025 0.000 0.931 14 Q CA -0.025 55.785 55.803 0.011 0.000 0.730 14 Q CB 1.151 29.886 28.738 -0.005 0.000 1.315 14 Q HN 0.640 nan 8.270 nan 0.000 0.469 15 L N 1.817 123.064 121.223 0.041 0.000 2.129 15 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 15 L C 1.692 178.588 176.870 0.043 0.000 1.087 15 L CA 1.472 56.342 54.840 0.049 0.000 0.757 15 L CB -0.102 41.999 42.059 0.071 0.000 0.896 15 L HN 0.689 nan 8.230 nan 0.000 0.434 16 Q N -0.252 119.572 119.800 0.039 0.000 2.291 16 Q HA -0.174 4.166 4.340 -0.000 0.000 0.205 16 Q C 1.487 177.501 176.000 0.024 0.000 0.970 16 Q CA 1.232 57.054 55.803 0.032 0.000 0.876 16 Q CB -0.484 28.272 28.738 0.030 0.000 0.935 16 Q HN 0.689 nan 8.270 nan 0.000 0.455 17 N N 0.540 119.251 118.700 0.020 0.000 2.573 17 N HA -0.039 4.701 4.740 -0.000 0.000 0.187 17 N C 0.933 176.453 175.510 0.017 0.000 1.107 17 N CA 0.263 53.321 53.050 0.014 0.000 0.918 17 N CB 0.110 38.602 38.487 0.008 0.000 0.966 17 N HN 0.176 nan 8.380 nan 0.000 0.448 18 L N 0.030 121.267 121.223 0.023 0.000 2.741 18 L HA 0.241 4.581 4.340 -0.000 0.000 0.237 18 L C 0.717 177.602 176.870 0.025 0.000 1.178 18 L CA -0.397 54.458 54.840 0.025 0.000 0.973 18 L CB 0.097 42.175 42.059 0.032 0.000 1.255 18 L HN 0.068 nan 8.230 nan 0.000 0.498 19 G N 1.774 110.587 108.800 0.023 0.000 2.371 19 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.299 19 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.299 19 G C -0.163 174.753 174.900 0.026 0.000 1.014 19 G CA 0.175 45.288 45.100 0.022 0.000 1.097 19 G HN 0.327 nan 8.290 nan 0.000 0.512 20 I N 0.103 120.692 120.570 0.032 0.000 2.336 20 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 20 I C 0.576 176.715 176.117 0.037 0.000 0.991 20 I CA -1.018 60.305 61.300 0.038 0.000 1.227 20 I CB 1.310 39.340 38.000 0.050 0.000 1.366 20 I HN 0.277 nan 8.210 nan 0.000 0.466 21 N N 8.820 127.540 118.700 0.033 0.000 2.440 21 N HA 0.061 4.801 4.740 -0.000 0.000 0.265 21 N C -1.952 173.579 175.510 0.034 0.000 1.239 21 N CA -1.062 52.005 53.050 0.028 0.000 0.909 21 N CB 0.804 39.305 38.487 0.023 0.000 1.066 21 N HN 0.242 nan 8.380 nan 0.000 0.474 22 P HA 0.014 nan 4.420 nan 0.000 0.239 22 P C 0.194 177.509 177.300 0.025 0.000 1.184 22 P CA 0.505 63.628 63.100 0.038 0.000 0.760 22 P CB 0.131 31.852 31.700 0.037 0.000 0.884 23 A N -0.191 122.641 122.820 0.019 0.000 2.123 23 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 23 A C 1.706 179.293 177.584 0.004 0.000 1.152 23 A CA 0.819 52.861 52.037 0.009 0.000 0.728 23 A CB -0.679 18.327 19.000 0.010 0.000 0.814 23 A HN 0.103 nan 8.150 nan 0.000 0.464 24 N N -0.225 118.485 118.700 0.017 0.000 2.270 24 N HA 0.179 4.919 4.740 -0.000 0.000 0.198 24 N C -0.175 175.355 175.510 0.033 0.000 1.117 24 N CA 0.250 53.313 53.050 0.022 0.000 0.845 24 N CB 0.363 38.870 38.487 0.034 0.000 0.980 24 N HN 0.427 nan 8.380 nan 0.000 0.486 25 I N 1.193 121.781 120.570 0.030 0.000 2.243 25 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 25 I C 0.540 176.558 176.117 -0.165 0.000 1.140 25 I CA -0.425 60.929 61.300 0.090 0.000 1.289 25 I CB 0.382 38.482 38.000 0.166 0.000 1.498 25 I HN -0.087 nan 8.210 nan 0.000 0.561 26 G N 1.430 110.039 108.800 -0.318 0.000 2.684 26 G HA2 0.249 4.209 3.960 -0.000 0.000 0.290 26 G HA3 0.249 4.209 3.960 -0.000 0.000 0.290 26 G C -0.103 174.507 174.900 -0.483 0.000 1.425 26 G CA -0.572 44.059 45.100 -0.783 0.000 0.822 26 G HN 0.218 nan 8.290 nan 0.000 0.482 27 F N 1.359 120.971 119.950 -0.563 0.000 2.085 27 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 27 F C 2.773 178.628 175.800 0.092 0.000 1.096 27 F CA 3.172 61.183 58.000 0.018 0.000 1.227 27 F CB 0.007 39.043 39.000 0.061 0.000 0.983 27 F HN 0.435 nan 8.300 nan 0.000 0.482 28 S N -2.139 113.588 115.700 0.046 0.000 2.528 28 S HA -0.016 4.454 4.470 -0.000 0.000 0.219 28 S C 1.423 176.017 174.600 -0.010 0.000 0.985 28 S CA 0.860 59.051 58.200 -0.014 0.000 0.914 28 S CB -0.704 62.550 63.200 0.091 0.000 0.776 28 S HN 0.505 nan 8.310 nan 0.000 0.526 29 T N -0.560 113.996 114.554 0.004 0.000 2.959 29 T HA 0.419 4.769 4.350 -0.000 0.000 0.254 29 T C -0.057 174.680 174.700 0.063 0.000 1.003 29 T CA -0.409 61.708 62.100 0.027 0.000 0.950 29 T CB 0.168 69.049 68.868 0.022 0.000 1.090 29 T HN 0.301 nan 8.240 nan 0.000 0.503 30 L N 3.285 124.575 121.223 0.113 0.000 2.362 30 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 30 L C -0.887 176.109 176.870 0.209 0.000 0.998 30 L CA -0.429 54.534 54.840 0.204 0.000 0.820 30 L CB 1.472 43.757 42.059 0.376 0.000 1.270 30 L HN 0.346 nan 8.230 nan 0.000 0.415 31 T N 2.684 117.312 114.554 0.123 0.000 2.893 31 T HA 0.665 5.015 4.350 -0.000 0.000 0.293 31 T C -0.534 174.206 174.700 0.066 0.000 1.027 31 T CA -0.604 61.541 62.100 0.075 0.000 0.988 31 T CB 1.400 70.279 68.868 0.018 0.000 1.043 31 T HN 0.731 nan 8.240 nan 0.000 0.461 32 M N 3.087 122.720 119.600 0.055 0.000 1.996 32 M HA 0.351 4.831 4.480 -0.000 0.000 0.268 32 M C 0.282 176.617 176.300 0.058 0.000 0.888 32 M CA -0.461 54.867 55.300 0.046 0.000 0.939 32 M CB 1.101 33.708 32.600 0.012 0.000 1.736 32 M HN 0.691 nan 8.290 nan 0.000 0.407 33 E N 1.046 121.282 120.200 0.060 0.000 2.358 33 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 33 E C 0.071 176.709 176.600 0.062 0.000 1.010 33 E CA 0.509 56.955 56.400 0.076 0.000 0.856 33 E CB 0.271 30.012 29.700 0.068 0.000 0.795 33 E HN 0.747 nan 8.360 nan 0.000 0.504 34 S N 0.122 115.845 115.700 0.038 0.000 2.661 34 S HA 0.142 4.612 4.470 -0.000 0.000 0.268 34 S C -0.311 174.282 174.600 -0.013 0.000 1.162 34 S CA -0.559 57.648 58.200 0.012 0.000 0.817 34 S CB 1.021 64.211 63.200 -0.017 0.000 1.141 34 S HN -0.075 nan 8.310 nan 0.000 0.477 35 D N -0.395 119.980 120.400 -0.041 0.000 2.336 35 D HA 0.175 4.815 4.640 -0.000 0.000 0.229 35 D C 0.915 177.130 176.300 -0.141 0.000 1.061 35 D CA 0.252 54.215 54.000 -0.060 0.000 0.875 35 D CB -0.012 40.771 40.800 -0.029 0.000 0.904 35 D HN 0.253 nan 8.370 nan 0.000 0.525 36 K N -0.700 119.582 120.400 -0.197 0.000 2.211 36 K HA 0.288 4.607 4.320 -0.000 0.000 0.201 36 K C -0.209 175.996 176.600 -0.658 0.000 1.052 36 K CA 0.472 56.490 56.287 -0.448 0.000 0.973 36 K CB 0.190 32.368 32.500 -0.536 0.000 0.766 36 K HN 0.200 nan 8.250 nan 0.000 0.466 37 F N -1.404 118.507 119.950 -0.064 0.000 2.685 37 F HA 0.505 5.032 4.527 -0.000 0.000 0.315 37 F C -0.632 175.146 175.800 -0.037 0.000 1.126 37 F CA -1.141 56.828 58.000 -0.052 0.000 0.950 37 F CB 1.670 40.628 39.000 -0.070 0.000 1.360 37 F HN -0.403 nan 8.300 nan 0.000 0.469 38 I N 1.376 122.074 120.570 0.213 0.000 2.722 38 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 38 I C -1.683 174.501 176.117 0.110 0.000 1.161 38 I CA -0.641 60.731 61.300 0.119 0.000 1.032 38 I CB 2.278 40.329 38.000 0.085 0.000 1.244 38 I HN 0.612 nan 8.210 nan 0.000 0.421 39 C N 7.490 126.838 119.300 0.080 0.000 2.446 39 C HA 0.737 5.197 4.460 -0.000 0.000 0.329 39 C C -1.020 174.007 174.990 0.062 0.000 1.166 39 C CA -0.287 58.763 59.018 0.052 0.000 1.341 39 C CB 0.121 27.869 27.740 0.014 0.000 1.970 39 C HN 0.594 nan 8.230 nan 0.000 0.452 40 I N 5.054 125.658 120.570 0.058 0.000 2.474 40 I HA 0.586 4.756 4.170 -0.000 0.000 0.294 40 I C 0.211 176.354 176.117 0.043 0.000 1.005 40 I CA -0.333 61.004 61.300 0.062 0.000 1.113 40 I CB 1.489 39.530 38.000 0.069 0.000 1.289 40 I HN 0.496 nan 8.210 nan 0.000 0.436 41 R N 4.628 125.152 120.500 0.041 0.000 2.265 41 R HA 0.546 4.886 4.340 -0.000 0.000 0.328 41 R C -0.817 175.499 176.300 0.027 0.000 0.969 41 R CA -0.538 55.580 56.100 0.030 0.000 0.832 41 R CB 1.282 31.601 30.300 0.031 0.000 1.139 41 R HN 0.609 nan 8.270 nan 0.000 0.457 42 E N 1.731 121.944 120.200 0.021 0.000 2.288 42 E HA 0.233 4.583 4.350 -0.000 0.000 0.268 42 E C -0.854 175.754 176.600 0.012 0.000 0.885 42 E CA -0.949 55.462 56.400 0.019 0.000 0.767 42 E CB 2.443 32.156 29.700 0.021 0.000 1.220 42 E HN 0.036 nan 8.360 nan 0.000 0.427 43 K N 2.637 123.044 120.400 0.011 0.000 2.360 43 K HA 0.225 4.545 4.320 -0.000 0.000 0.235 43 K C -0.987 175.618 176.600 0.008 0.000 1.077 43 K CA -0.327 55.965 56.287 0.008 0.000 1.035 43 K CB 0.466 32.970 32.500 0.007 0.000 1.623 43 K HN 0.288 nan 8.250 nan 0.000 0.462 44 V N 2.946 122.864 119.914 0.007 0.000 2.421 44 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 44 V C 1.356 177.454 176.094 0.005 0.000 1.031 44 V CA 0.762 63.066 62.300 0.007 0.000 1.032 44 V CB -0.054 31.773 31.823 0.008 0.000 1.009 44 V HN 1.038 nan 8.190 nan 0.000 0.477 45 G N 5.444 114.247 108.800 0.006 0.000 2.559 45 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.282 45 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.282 45 G C 0.596 175.498 174.900 0.004 0.000 1.177 45 G CA 0.544 45.646 45.100 0.004 0.000 0.960 45 G HN 0.661 nan 8.290 nan 0.000 0.540 46 E N 0.882 121.083 120.200 0.002 0.000 2.526 46 E HA 0.321 4.670 4.350 -0.000 0.000 0.208 46 E C 0.931 177.531 176.600 -0.000 0.000 0.997 46 E CA 0.805 57.205 56.400 0.001 0.000 0.961 46 E CB 0.353 30.053 29.700 0.000 0.000 1.030 46 E HN 0.642 nan 8.360 nan 0.000 0.483 47 Q N 0.062 119.862 119.800 -0.000 0.000 2.222 47 Q HA 0.638 4.978 4.340 -0.000 0.000 0.252 47 Q C -1.028 174.971 176.000 -0.002 0.000 0.926 47 Q CA -0.600 55.201 55.803 -0.002 0.000 0.899 47 Q CB 1.636 30.373 28.738 -0.003 0.000 1.250 47 Q HN 0.042 nan 8.270 nan 0.000 0.441 48 A N 4.033 126.850 122.820 -0.005 0.000 2.292 48 A HA 0.615 4.935 4.320 -0.000 0.000 0.319 48 A C -1.026 176.554 177.584 -0.007 0.000 1.206 48 A CA -0.577 51.457 52.037 -0.004 0.000 0.835 48 A CB 0.750 19.747 19.000 -0.005 0.000 1.164 48 A HN 0.859 nan 8.150 nan 0.000 0.505 49 Q N 0.603 120.401 119.800 -0.003 0.000 2.683 49 Q HA 0.774 5.114 4.340 -0.000 0.000 0.302 49 Q C -1.448 174.551 176.000 -0.001 0.000 1.042 49 Q CA -1.142 54.658 55.803 -0.006 0.000 0.773 49 Q CB 2.014 30.750 28.738 -0.002 0.000 1.508 49 Q HN 0.378 nan 8.270 nan 0.000 0.459 50 V N 1.018 120.929 119.914 -0.005 0.000 2.531 50 V HA 0.428 4.548 4.120 -0.000 0.000 0.301 50 V C -0.747 175.350 176.094 0.005 0.000 1.034 50 V CA -0.777 61.524 62.300 0.001 0.000 0.865 50 V CB 1.829 33.645 31.823 -0.011 0.000 0.995 50 V HN 0.570 nan 8.190 nan 0.000 0.424 51 V N 6.142 126.066 119.914 0.017 0.000 2.370 51 V HA 0.531 4.651 4.120 -0.000 0.000 0.283 51 V C -0.254 175.856 176.094 0.028 0.000 1.023 51 V CA -0.403 61.911 62.300 0.024 0.000 0.857 51 V CB 1.609 33.452 31.823 0.033 0.000 0.985 51 V HN 0.700 nan 8.190 nan 0.000 0.443 52 I N 5.929 126.514 120.570 0.025 0.000 2.355 52 I HA 0.453 4.623 4.170 -0.000 0.000 0.288 52 I C -0.440 175.735 176.117 0.097 0.000 0.999 52 I CA -0.171 61.148 61.300 0.032 0.000 1.163 52 I CB 1.494 39.464 38.000 -0.051 0.000 1.316 52 I HN 0.460 nan 8.210 nan 0.000 0.454 53 I N 5.519 126.172 120.570 0.138 0.000 2.312 53 I HA 0.166 4.335 4.170 -0.000 0.000 0.290 53 I C -0.088 176.160 176.117 0.218 0.000 1.008 53 I CA -0.382 61.002 61.300 0.141 0.000 1.226 53 I CB 0.945 38.999 38.000 0.091 0.000 1.371 53 I HN 0.489 nan 8.210 nan 0.000 0.468 54 D N 8.002 128.518 120.400 0.194 0.000 2.365 54 D HA 0.101 4.741 4.640 -0.000 0.000 0.237 54 D C 0.933 177.186 176.300 -0.079 0.000 1.190 54 D CA -0.348 53.695 54.000 0.070 0.000 0.867 54 D CB 0.942 41.818 40.800 0.127 0.000 1.050 54 D HN 0.335 nan 8.370 nan 0.000 0.491 55 M N 2.876 122.373 119.600 -0.171 0.000 2.771 55 M HA -0.104 4.376 4.480 -0.000 0.000 0.246 55 M C 0.382 176.610 176.300 -0.119 0.000 1.054 55 M CA 0.602 55.829 55.300 -0.122 0.000 1.068 55 M CB -1.287 31.229 32.600 -0.140 0.000 1.452 55 M HN 0.320 nan 8.290 nan 0.000 0.549 56 N N 0.459 119.075 118.700 -0.139 0.000 2.273 56 N HA 0.039 4.779 4.740 -0.000 0.000 0.231 56 N C -0.690 174.789 175.510 -0.051 0.000 1.134 56 N CA 0.002 52.992 53.050 -0.099 0.000 0.856 56 N CB 0.545 38.956 38.487 -0.127 0.000 1.068 56 N HN 0.100 nan 8.380 nan 0.000 0.510 57 D N -1.288 119.093 120.400 -0.030 0.000 3.706 57 D HA -0.015 4.625 4.640 -0.000 0.000 0.189 57 D C -2.266 174.038 176.300 0.006 0.000 1.335 57 D CA -0.552 53.444 54.000 -0.007 0.000 1.472 57 D CB 0.253 41.052 40.800 -0.001 0.000 1.083 57 D HN -0.033 nan 8.370 nan 0.000 0.828 58 P HA -0.118 nan 4.420 nan 0.000 0.222 58 P C 1.240 178.555 177.300 0.024 0.000 1.147 58 P CA 0.781 63.893 63.100 0.020 0.000 0.790 58 P CB 0.031 31.743 31.700 0.021 0.000 0.780 59 S N -0.676 115.034 115.700 0.017 0.000 2.500 59 S HA -0.051 4.419 4.470 -0.000 0.000 0.239 59 S C 0.883 175.495 174.600 0.020 0.000 0.989 59 S CA 0.434 58.643 58.200 0.016 0.000 0.951 59 S CB -0.817 62.389 63.200 0.010 0.000 0.759 59 S HN 0.222 nan 8.310 nan 0.000 0.523 60 N N 2.187 120.902 118.700 0.025 0.000 2.790 60 N HA 0.347 5.086 4.740 -0.000 0.000 0.256 60 N C -3.204 172.330 175.510 0.039 0.000 1.409 60 N CA -1.008 52.059 53.050 0.028 0.000 0.799 60 N CB 1.091 39.593 38.487 0.024 0.000 1.170 60 N HN 0.174 nan 8.380 nan 0.000 0.507 61 P HA 0.136 nan 4.420 nan 0.000 0.271 61 P C -0.155 177.171 177.300 0.043 0.000 1.233 61 P CA 0.026 63.154 63.100 0.048 0.000 0.795 61 P CB 0.899 32.624 31.700 0.042 0.000 0.936 62 I N 0.671 121.266 120.570 0.043 0.000 2.436 62 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 62 I C 0.499 176.628 176.117 0.021 0.000 1.010 62 I CA -0.255 61.063 61.300 0.031 0.000 1.098 62 I CB 1.614 39.631 38.000 0.028 0.000 1.266 62 I HN 0.122 nan 8.210 nan 0.000 0.434 63 R N 5.521 126.031 120.500 0.017 0.000 2.637 63 R HA 0.740 5.080 4.340 -0.000 0.000 0.291 63 R C -1.045 175.257 176.300 0.004 0.000 0.963 63 R CA -0.927 55.179 56.100 0.011 0.000 0.901 63 R CB 1.460 31.767 30.300 0.012 0.000 1.160 63 R HN 0.464 nan 8.270 nan 0.000 0.457 64 R N 2.666 123.162 120.500 -0.007 0.000 2.626 64 R HA 0.351 4.691 4.340 -0.000 0.000 0.274 64 R C -2.910 173.372 176.300 -0.029 0.000 1.031 64 R CA -2.307 53.781 56.100 -0.020 0.000 0.898 64 R CB 1.848 32.127 30.300 -0.034 0.000 1.222 64 R HN 0.454 nan 8.270 nan 0.000 0.455 65 P HA 0.436 nan 4.420 nan 0.000 0.281 65 P C -0.460 176.806 177.300 -0.055 0.000 1.252 65 P CA -0.224 62.856 63.100 -0.033 0.000 0.778 65 P CB 0.745 32.428 31.700 -0.027 0.000 0.895 66 I N 1.498 122.039 120.570 -0.048 0.000 2.654 66 I HA 0.059 4.229 4.170 -0.000 0.000 0.282 66 I C -0.481 175.614 176.117 -0.037 0.000 1.258 66 I CA -0.272 60.989 61.300 -0.065 0.000 1.088 66 I CB 1.675 39.627 38.000 -0.081 0.000 1.316 66 I HN 0.118 nan 8.210 nan 0.000 0.448 67 S N 4.486 120.166 115.700 -0.034 0.000 2.499 67 S HA 0.815 5.284 4.470 -0.000 0.000 0.275 67 S C -0.179 174.415 174.600 -0.012 0.000 1.257 67 S CA -0.221 57.968 58.200 -0.018 0.000 1.050 67 S CB 0.988 64.177 63.200 -0.019 0.000 0.937 67 S HN 0.666 nan 8.310 nan 0.000 0.490 68 A N 3.381 126.202 122.820 0.003 0.000 2.577 68 A HA 0.444 4.764 4.320 -0.000 0.000 0.297 68 A C 0.190 177.785 177.584 0.019 0.000 1.060 68 A CA -0.602 51.446 52.037 0.019 0.000 0.697 68 A CB 0.888 19.918 19.000 0.050 0.000 1.281 68 A HN 0.650 nan 8.150 nan 0.000 0.402 69 D N 0.349 120.750 120.400 0.003 0.000 2.224 69 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 69 D C 0.643 176.955 176.300 0.020 0.000 0.965 69 D CA 2.229 56.222 54.000 -0.012 0.000 0.852 69 D CB 0.519 41.282 40.800 -0.062 0.000 0.947 69 D HN 0.597 nan 8.370 nan 0.000 0.494 70 S N -1.491 114.254 115.700 0.076 0.000 2.567 70 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 70 S C -1.994 172.788 174.600 0.304 0.000 1.152 70 S CA -0.459 57.850 58.200 0.182 0.000 0.835 70 S CB 1.871 65.213 63.200 0.236 0.000 1.115 70 S HN 0.050 nan 8.310 nan 0.000 0.459 71 A N 2.572 125.544 122.820 0.254 0.000 2.488 71 A HA 0.766 5.086 4.320 -0.000 0.000 0.295 71 A C -0.951 176.671 177.584 0.063 0.000 1.045 71 A CA -0.669 51.472 52.037 0.173 0.000 0.703 71 A CB 0.838 19.893 19.000 0.092 0.000 1.271 71 A HN 1.575 nan 8.150 nan 0.000 0.400 72 I N -0.414 120.137 120.570 -0.031 0.000 2.571 72 I HA 0.599 4.769 4.170 -0.000 0.000 0.289 72 I C -0.605 175.532 176.117 0.034 0.000 1.115 72 I CA -0.895 60.375 61.300 -0.049 0.000 1.045 72 I CB 1.903 39.778 38.000 -0.208 0.000 1.238 72 I HN 0.472 nan 8.210 nan 0.000 0.424 73 M N 3.514 123.063 119.600 -0.085 0.000 2.247 73 M HA 0.259 4.739 4.480 -0.000 0.000 0.326 73 M C 0.109 176.010 176.300 -0.666 0.000 1.134 73 M CA -0.175 54.954 55.300 -0.285 0.000 1.136 73 M CB 0.890 33.289 32.600 -0.335 0.000 1.454 73 M HN 0.732 nan 8.290 nan 0.000 0.467 74 N N 1.673 119.807 118.700 -0.942 0.000 2.441 74 N HA 0.062 4.802 4.740 -0.000 0.000 0.251 74 N C -1.954 173.154 175.510 -0.670 0.000 1.242 74 N CA -0.747 51.428 53.050 -1.457 0.000 0.898 74 N CB 0.739 38.586 38.487 -1.066 0.000 1.100 74 N HN 0.246 nan 8.380 nan 0.000 0.443 75 P HA -0.011 nan 4.420 nan 0.000 0.225 75 P C -0.375 176.863 177.300 -0.104 0.000 1.148 75 P CA 1.130 64.120 63.100 -0.183 0.000 0.779 75 P CB 0.371 32.019 31.700 -0.086 0.000 0.780 76 A N -2.416 120.323 122.820 -0.134 0.000 2.295 76 A HA 0.287 4.607 4.320 -0.000 0.000 0.193 76 A C 0.825 178.418 177.584 0.014 0.000 1.512 76 A CA 0.245 52.251 52.037 -0.053 0.000 1.103 76 A CB -0.022 18.934 19.000 -0.073 0.000 1.331 76 A HN 0.205 nan 8.150 nan 0.000 0.501 77 S N -0.024 115.643 115.700 -0.055 0.000 2.689 77 S HA 0.509 4.979 4.470 -0.000 0.000 0.306 77 S C -0.407 174.141 174.600 -0.086 0.000 1.104 77 S CA -0.782 57.396 58.200 -0.036 0.000 0.973 77 S CB 1.029 64.163 63.200 -0.109 0.000 1.121 77 S HN 0.167 nan 8.310 nan 0.000 0.523 78 K N 1.408 121.756 120.400 -0.088 0.000 3.006 78 K HA 0.301 4.621 4.320 -0.000 0.000 0.265 78 K C -0.958 175.508 176.600 -0.224 0.000 1.279 78 K CA -0.106 56.044 56.287 -0.229 0.000 1.229 78 K CB -0.595 31.836 32.500 -0.115 0.000 1.555 78 K HN 0.325 nan 8.250 nan 0.000 0.300 79 V N 2.176 121.930 119.914 -0.266 0.000 2.540 79 V HA 0.437 4.557 4.120 -0.000 0.000 0.302 79 V C -0.258 175.725 176.094 -0.186 0.000 1.035 79 V CA -0.978 61.213 62.300 -0.181 0.000 0.873 79 V CB 2.238 33.954 31.823 -0.178 0.000 0.992 79 V HN 0.431 nan 8.190 nan 0.000 0.428 80 I N 3.345 123.909 120.570 -0.011 0.000 2.509 80 I HA 0.805 4.975 4.170 -0.000 0.000 0.293 80 I C -0.008 176.214 176.117 0.175 0.000 1.020 80 I CA -0.758 60.567 61.300 0.041 0.000 1.088 80 I CB 1.876 39.894 38.000 0.029 0.000 1.267 80 I HN 0.712 nan 8.210 nan 0.000 0.430 81 A N 8.410 131.335 122.820 0.176 0.000 2.256 81 A HA 0.661 4.981 4.320 -0.000 0.000 0.317 81 A C -1.005 176.713 177.584 0.223 0.000 1.318 81 A CA -0.455 51.646 52.037 0.106 0.000 0.894 81 A CB 0.278 19.110 19.000 -0.281 0.000 1.165 81 A HN 0.662 nan 8.150 nan 0.000 0.525 82 L N 2.122 123.555 121.223 0.350 0.000 2.343 82 L HA 0.562 4.902 4.340 -0.000 0.000 0.275 82 L C 0.449 177.593 176.870 0.457 0.000 1.056 82 L CA -0.469 54.592 54.840 0.368 0.000 0.804 82 L CB 1.647 43.805 42.059 0.166 0.000 1.203 82 L HN 0.722 nan 8.230 nan 0.000 0.440 83 K N 2.363 122.937 120.400 0.291 0.000 2.502 83 K HA 0.702 5.022 4.320 -0.000 0.000 0.254 83 K C -1.254 175.317 176.600 -0.049 0.000 0.947 83 K CA -0.544 55.725 56.287 -0.030 0.000 0.834 83 K CB 1.731 33.906 32.500 -0.540 0.000 1.112 83 K HN 0.673 nan 8.250 nan 0.000 0.427 84 A N 3.845 126.637 122.820 -0.046 0.000 2.690 84 A HA 0.547 4.866 4.320 -0.000 0.000 0.342 84 A C 0.984 178.520 177.584 -0.080 0.000 1.410 84 A CA 0.206 52.215 52.037 -0.047 0.000 0.958 84 A CB -0.096 18.890 19.000 -0.023 0.000 1.153 84 A HN 1.154 nan 8.150 nan 0.000 0.497 85 G N 2.134 110.874 108.800 -0.102 0.000 5.260 85 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.276 85 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.276 85 G C 1.067 175.879 174.900 -0.146 0.000 1.357 85 G CA 1.398 46.433 45.100 -0.109 0.000 1.008 85 G HN 0.772 nan 8.290 nan 0.000 0.777 86 K N -0.142 120.177 120.400 -0.135 0.000 2.558 86 K HA 0.265 4.585 4.320 -0.000 0.000 0.215 86 K C -0.226 176.283 176.600 -0.151 0.000 1.298 86 K CA 0.591 56.783 56.287 -0.158 0.000 1.008 86 K CB 1.050 33.467 32.500 -0.139 0.000 1.073 86 K HN 0.338 nan 8.250 nan 0.000 0.606 87 T N 2.589 117.077 114.554 -0.110 0.000 2.762 87 T HA 0.353 4.703 4.350 -0.000 0.000 0.303 87 T C -0.085 174.610 174.700 -0.009 0.000 0.977 87 T CA -0.349 61.712 62.100 -0.064 0.000 0.961 87 T CB 0.463 69.310 68.868 -0.035 0.000 0.944 87 T HN 0.046 nan 8.240 nan 0.000 0.481 88 L N 3.338 124.583 121.223 0.036 0.000 2.371 88 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 88 L C 0.323 177.437 176.870 0.405 0.000 1.124 88 L CA -0.590 54.386 54.840 0.226 0.000 0.816 88 L CB 0.755 42.992 42.059 0.297 0.000 1.129 88 L HN 0.531 nan 8.230 nan 0.000 0.448 89 Q N 2.214 122.287 119.800 0.454 0.000 2.345 89 Q HA 0.583 4.922 4.340 -0.000 0.000 0.275 89 Q C -1.403 174.789 176.000 0.321 0.000 1.063 89 Q CA -0.373 55.653 55.803 0.370 0.000 0.819 89 Q CB 2.807 31.694 28.738 0.248 0.000 1.356 89 Q HN 0.539 nan 8.270 nan 0.000 0.418 90 I N 3.946 124.639 120.570 0.206 0.000 2.437 90 I HA 0.333 4.503 4.170 -0.000 0.000 0.279 90 I C -1.111 175.108 176.117 0.171 0.000 1.028 90 I CA -0.544 60.822 61.300 0.109 0.000 1.142 90 I CB 0.721 38.639 38.000 -0.136 0.000 1.266 90 I HN 0.526 nan 8.210 nan 0.000 0.461 91 F N 6.489 126.460 119.950 0.034 0.000 2.432 91 F HA 0.436 4.963 4.527 -0.000 0.000 0.329 91 F C 0.353 176.143 175.800 -0.017 0.000 1.076 91 F CA -0.494 57.515 58.000 0.014 0.000 1.018 91 F CB 1.253 40.267 39.000 0.024 0.000 1.201 91 F HN 0.326 nan 8.300 nan 0.000 0.489 92 N N 6.575 124.803 118.700 -0.786 0.000 2.589 92 N HA 0.119 4.859 4.740 -0.000 0.000 0.232 92 N C 0.970 176.171 175.510 -0.515 0.000 1.015 92 N CA -0.178 52.572 53.050 -0.500 0.000 0.931 92 N CB 0.325 38.564 38.487 -0.412 0.000 1.150 92 N HN 0.651 nan 8.380 nan 0.000 0.512 93 I N 1.982 122.503 120.570 -0.082 0.000 2.151 93 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 93 I C 2.148 178.267 176.117 0.004 0.000 1.080 93 I CA 1.245 62.612 61.300 0.113 0.000 1.339 93 I CB -0.793 37.215 38.000 0.014 0.000 1.039 93 I HN 0.596 nan 8.210 nan 0.000 0.409 94 E N 2.075 122.232 120.200 -0.071 0.000 2.045 94 E HA -0.258 4.092 4.350 -0.000 0.000 0.212 94 E C 1.684 178.247 176.600 -0.061 0.000 1.039 94 E CA 2.243 58.607 56.400 -0.060 0.000 0.860 94 E CB -0.409 29.246 29.700 -0.076 0.000 0.776 94 E HN 0.552 nan 8.360 nan 0.000 0.467 95 M N -1.211 118.319 119.600 -0.115 0.000 2.869 95 M HA 0.377 4.857 4.480 -0.000 0.000 0.338 95 M C -0.327 175.883 176.300 -0.151 0.000 1.227 95 M CA -0.200 55.038 55.300 -0.104 0.000 0.946 95 M CB 0.751 33.291 32.600 -0.101 0.000 1.299 95 M HN -0.154 nan 8.290 nan 0.000 0.518 96 K N 1.042 121.350 120.400 -0.153 0.000 2.872 96 K HA -0.158 4.162 4.320 -0.000 0.000 0.243 96 K C -0.613 175.762 176.600 -0.375 0.000 0.919 96 K CA 1.135 57.362 56.287 -0.100 0.000 0.682 96 K CB -1.830 30.794 32.500 0.206 0.000 1.258 96 K HN 0.801 nan 8.250 nan 0.000 0.485 97 S N 0.450 115.762 115.700 -0.647 0.000 2.617 97 S HA 0.388 4.858 4.470 -0.000 0.000 0.283 97 S C 0.031 174.237 174.600 -0.656 0.000 1.189 97 S CA -1.061 56.883 58.200 -0.426 0.000 1.036 97 S CB 2.517 65.576 63.200 -0.236 0.000 1.014 97 S HN 0.252 nan 8.310 nan 0.000 0.522 98 K N 1.431 121.744 120.400 -0.145 0.000 2.263 98 K HA 0.318 4.638 4.320 -0.000 0.000 0.282 98 K C 0.630 177.236 176.600 0.010 0.000 1.089 98 K CA -0.235 56.096 56.287 0.074 0.000 0.907 98 K CB 0.063 32.724 32.500 0.268 0.000 1.148 98 K HN 0.686 nan 8.250 nan 0.000 0.470 99 M N 2.723 122.305 119.600 -0.031 0.000 2.229 99 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 99 M C 0.303 176.615 176.300 0.020 0.000 1.063 99 M CA 1.271 56.553 55.300 -0.029 0.000 1.114 99 M CB 0.063 32.624 32.600 -0.065 0.000 1.387 99 M HN 0.538 nan 8.290 nan 0.000 0.420 100 K N -0.930 119.515 120.400 0.076 0.000 2.768 100 K HA 0.527 4.847 4.320 -0.000 0.000 0.283 100 K C -2.237 174.538 176.600 0.292 0.000 1.078 100 K CA -0.352 56.017 56.287 0.137 0.000 0.920 100 K CB 0.890 33.397 32.500 0.012 0.000 1.390 100 K HN -0.006 nan 8.250 nan 0.000 0.389 101 A N 2.034 125.117 122.820 0.437 0.000 2.524 101 A HA 0.849 5.169 4.320 -0.000 0.000 0.289 101 A C -1.679 176.195 177.584 0.483 0.000 1.248 101 A CA -0.301 52.050 52.037 0.525 0.000 0.712 101 A CB 1.482 20.650 19.000 0.279 0.000 1.312 101 A HN 0.958 nan 8.150 nan 0.000 0.441 102 H N -0.920 118.188 119.070 0.064 0.000 3.351 102 H HA 0.333 4.889 4.556 -0.000 0.000 0.334 102 H C -1.366 173.817 175.328 -0.242 0.000 1.557 102 H CA 0.092 56.015 56.048 -0.209 0.000 1.622 102 H CB 0.573 29.939 29.762 -0.658 0.000 2.460 102 H HN 0.615 nan 8.280 nan 0.000 0.344 103 T N 6.930 121.215 114.554 -0.449 0.000 2.752 103 T HA 0.163 4.513 4.350 -0.000 0.000 0.295 103 T C 0.836 175.235 174.700 -0.501 0.000 0.923 103 T CA -0.502 61.386 62.100 -0.353 0.000 1.112 103 T CB 0.123 68.835 68.868 -0.260 0.000 0.884 103 T HN 0.393 nan 8.240 nan 0.000 0.525 104 M N 2.192 121.630 119.600 -0.270 0.000 2.198 104 M HA 0.145 4.625 4.480 -0.000 0.000 0.315 104 M C 1.832 177.996 176.300 -0.227 0.000 1.134 104 M CA 0.171 55.335 55.300 -0.228 0.000 1.171 104 M CB 0.323 32.787 32.600 -0.228 0.000 1.413 104 M HN 0.556 nan 8.290 nan 0.000 0.467 105 T N 0.284 114.720 114.554 -0.196 0.000 2.937 105 T HA -0.013 4.337 4.350 -0.000 0.000 0.260 105 T C -0.222 174.403 174.700 -0.125 0.000 1.051 105 T CA 0.873 62.885 62.100 -0.147 0.000 1.141 105 T CB 0.098 68.900 68.868 -0.111 0.000 0.879 105 T HN 0.634 nan 8.240 nan 0.000 0.459 106 D N 0.754 121.072 120.400 -0.137 0.000 2.374 106 D HA 0.351 4.991 4.640 -0.000 0.000 0.239 106 D C -0.958 175.259 176.300 -0.138 0.000 0.991 106 D CA -0.805 53.129 54.000 -0.109 0.000 0.960 106 D CB 0.563 41.318 40.800 -0.075 0.000 1.284 106 D HN -0.017 nan 8.370 nan 0.000 0.512 107 D N 0.126 120.458 120.400 -0.113 0.000 2.351 107 D HA 0.138 4.778 4.640 -0.000 0.000 0.251 107 D C 0.002 176.214 176.300 -0.145 0.000 1.137 107 D CA -0.209 53.710 54.000 -0.135 0.000 0.879 107 D CB 1.303 42.040 40.800 -0.104 0.000 1.181 107 D HN 0.054 nan 8.370 nan 0.000 0.448 108 V N 2.843 122.627 119.914 -0.217 0.000 2.479 108 V HA -0.041 4.079 4.120 -0.000 0.000 0.281 108 V C 1.620 177.623 176.094 -0.151 0.000 1.031 108 V CA 0.395 62.568 62.300 -0.212 0.000 1.038 108 V CB 0.935 32.542 31.823 -0.360 0.000 0.981 108 V HN 0.629 nan 8.190 nan 0.000 0.478 109 T N 5.211 119.754 114.554 -0.019 0.000 3.107 109 T HA 0.268 4.618 4.350 -0.000 0.000 0.249 109 T C -0.292 174.539 174.700 0.218 0.000 1.096 109 T CA 0.414 62.553 62.100 0.064 0.000 1.012 109 T CB -0.383 68.535 68.868 0.083 0.000 0.977 109 T HN 0.558 nan 8.240 nan 0.000 0.527 110 F N 1.221 121.193 119.950 0.037 0.000 2.728 110 F HA 0.446 4.973 4.527 -0.000 0.000 0.315 110 F C -2.411 173.542 175.800 0.256 0.000 1.096 110 F CA -1.238 56.862 58.000 0.167 0.000 0.997 110 F CB 0.691 39.815 39.000 0.206 0.000 1.252 110 F HN 0.059 nan 8.300 nan 0.000 0.458 111 W N 4.750 125.785 121.300 -0.443 0.000 2.961 111 W HA 0.782 5.442 4.660 -0.000 0.000 0.368 111 W C -2.135 174.212 176.519 -0.288 0.000 1.213 111 W CA -1.699 55.560 57.345 -0.143 0.000 1.173 111 W CB 0.825 30.225 29.460 -0.101 0.000 1.487 111 W HN 0.909 nan 8.180 nan 0.000 0.585 112 K N 0.759 121.119 120.400 -0.066 0.000 2.768 112 K HA 0.164 4.484 4.320 -0.000 0.000 0.288 112 K C -2.019 174.561 176.600 -0.033 0.000 1.128 112 K CA -0.484 55.748 56.287 -0.091 0.000 0.987 112 K CB 0.105 32.717 32.500 0.188 0.000 1.377 112 K HN 0.419 nan 8.250 nan 0.000 0.409 113 W N 5.732 126.973 121.300 -0.098 0.000 2.322 113 W HA 0.168 4.828 4.660 -0.000 0.000 0.328 113 W C 1.465 178.004 176.519 0.033 0.000 1.395 113 W CA -0.072 57.241 57.345 -0.054 0.000 1.267 113 W CB 0.366 29.775 29.460 -0.086 0.000 1.259 113 W HN 0.552 nan 8.180 nan 0.000 0.560 114 I N 0.928 121.630 120.570 0.221 0.000 4.018 114 I HA 0.363 4.532 4.170 -0.000 0.000 0.337 114 I C 0.426 176.642 176.117 0.164 0.000 1.327 114 I CA -0.108 61.300 61.300 0.179 0.000 1.100 114 I CB -0.251 37.813 38.000 0.107 0.000 1.025 114 I HN 0.230 nan 8.210 nan 0.000 0.396 115 S N -0.334 115.502 115.700 0.228 0.000 2.663 115 S HA 0.293 4.763 4.470 -0.000 0.000 0.264 115 S C 0.261 174.996 174.600 0.224 0.000 1.112 115 S CA -0.825 57.484 58.200 0.182 0.000 0.823 115 S CB 0.666 63.945 63.200 0.131 0.000 1.111 115 S HN -0.037 nan 8.310 nan 0.000 0.476 116 L N 1.680 122.973 121.223 0.116 0.000 2.270 116 L HA -0.029 4.310 4.340 -0.000 0.000 0.217 116 L C 1.417 178.353 176.870 0.110 0.000 1.107 116 L CA 2.370 57.240 54.840 0.050 0.000 0.772 116 L CB -1.818 40.253 42.059 0.020 0.000 0.902 116 L HN 1.000 nan 8.230 nan 0.000 0.439 117 N N -2.946 115.892 118.700 0.230 0.000 2.261 117 N HA -0.001 4.739 4.740 -0.000 0.000 0.241 117 N C -0.416 175.233 175.510 0.232 0.000 1.374 117 N CA -0.100 53.133 53.050 0.304 0.000 0.802 117 N CB 0.585 39.150 38.487 0.130 0.000 1.339 117 N HN -0.067 nan 8.380 nan 0.000 0.498 118 T N 0.742 115.415 114.554 0.198 0.000 2.881 118 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 118 T C -0.422 174.138 174.700 -0.234 0.000 1.000 118 T CA -0.358 61.722 62.100 -0.033 0.000 0.978 118 T CB 2.575 71.459 68.868 0.027 0.000 0.997 118 T HN -0.052 nan 8.240 nan 0.000 0.443 119 V N 2.141 121.783 119.914 -0.452 0.000 2.617 119 V HA 0.828 4.948 4.120 -0.000 0.000 0.298 119 V C 0.240 176.259 176.094 -0.126 0.000 1.048 119 V CA -0.950 61.021 62.300 -0.548 0.000 0.964 119 V CB 1.574 32.989 31.823 -0.681 0.000 1.004 119 V HN 1.058 nan 8.190 nan 0.000 0.466 120 A N 5.094 127.895 122.820 -0.032 0.000 2.287 120 A HA 0.831 5.151 4.320 -0.000 0.000 0.317 120 A C -0.792 176.899 177.584 0.179 0.000 1.220 120 A CA -0.515 51.567 52.037 0.075 0.000 0.835 120 A CB 0.428 19.497 19.000 0.116 0.000 1.180 120 A HN 0.784 nan 8.150 nan 0.000 0.500 121 L N 2.870 124.207 121.223 0.190 0.000 2.296 121 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 121 L C -0.690 176.270 176.870 0.149 0.000 1.023 121 L CA -0.939 54.013 54.840 0.188 0.000 0.812 121 L CB 1.590 43.676 42.059 0.045 0.000 1.223 121 L HN 0.342 nan 8.230 nan 0.000 0.421 122 V N 2.301 122.312 119.914 0.162 0.000 2.357 122 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 122 V C 0.327 176.478 176.094 0.095 0.000 1.018 122 V CA -0.203 62.160 62.300 0.105 0.000 0.841 122 V CB 1.733 33.648 31.823 0.153 0.000 0.991 122 V HN 0.810 nan 8.190 nan 0.000 0.437 123 T N 2.530 117.141 114.554 0.095 0.000 2.912 123 T HA 0.157 4.507 4.350 -0.000 0.000 0.280 123 T C 0.982 175.713 174.700 0.053 0.000 0.989 123 T CA -0.176 61.965 62.100 0.067 0.000 0.995 123 T CB 1.460 70.422 68.868 0.157 0.000 1.077 123 T HN 0.847 nan 8.240 nan 0.000 0.531 124 D N 0.341 120.762 120.400 0.034 0.000 2.265 124 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 124 D C 1.370 177.689 176.300 0.030 0.000 0.977 124 D CA 1.395 55.414 54.000 0.032 0.000 0.871 124 D CB 0.149 40.960 40.800 0.019 0.000 0.925 124 D HN 0.609 nan 8.370 nan 0.000 0.485 125 N N -1.250 117.467 118.700 0.030 0.000 2.297 125 N HA 0.311 5.051 4.740 -0.000 0.000 0.208 125 N C -0.278 175.212 175.510 -0.034 0.000 1.176 125 N CA 0.069 53.125 53.050 0.010 0.000 0.882 125 N CB 0.956 39.449 38.487 0.009 0.000 1.134 125 N HN 0.066 nan 8.380 nan 0.000 0.489 126 A N -0.018 122.782 122.820 -0.033 0.000 2.606 126 A HA 0.683 5.003 4.320 -0.000 0.000 0.293 126 A C -1.592 175.805 177.584 -0.312 0.000 1.082 126 A CA -0.669 51.203 52.037 -0.276 0.000 0.685 126 A CB 1.316 20.022 19.000 -0.490 0.000 1.284 126 A HN -0.061 nan 8.150 nan 0.000 0.408 127 V N 1.707 121.158 119.914 -0.771 0.000 2.427 127 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 127 V C -0.966 174.683 176.094 -0.742 0.000 1.034 127 V CA -0.185 61.698 62.300 -0.694 0.000 0.893 127 V CB 0.516 31.625 31.823 -1.191 0.000 0.982 127 V HN 0.734 nan 8.190 nan 0.000 0.452 128 Y N 2.099 122.245 120.300 -0.258 0.000 2.630 128 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 128 Y C 0.187 176.170 175.900 0.138 0.000 1.051 128 Y CA -1.308 56.711 58.100 -0.135 0.000 1.121 128 Y CB 1.406 39.788 38.460 -0.130 0.000 1.299 128 Y HN 0.565 nan 8.280 nan 0.000 0.498 129 H N -0.267 118.882 119.070 0.131 0.000 2.689 129 H HA 0.147 4.703 4.556 -0.000 0.000 0.346 129 H C -1.774 173.677 175.328 0.204 0.000 1.037 129 H CA -0.753 55.384 56.048 0.147 0.000 1.234 129 H CB 1.597 31.442 29.762 0.140 0.000 1.572 129 H HN 0.632 nan 8.280 nan 0.000 0.524 130 W N 3.922 125.251 121.300 0.048 0.000 2.417 130 W HA 0.290 4.950 4.660 -0.000 0.000 0.315 130 W C -0.369 176.120 176.519 -0.051 0.000 1.045 130 W CA -0.956 56.367 57.345 -0.037 0.000 1.221 130 W CB 1.642 31.037 29.460 -0.108 0.000 1.309 130 W HN 0.360 nan 8.180 nan 0.000 0.453 131 S N 6.138 121.884 115.700 0.076 0.000 2.537 131 S HA 0.240 4.710 4.470 -0.000 0.000 0.275 131 S C 1.189 175.585 174.600 -0.341 0.000 1.272 131 S CA -0.598 57.553 58.200 -0.082 0.000 1.050 131 S CB 0.641 63.859 63.200 0.029 0.000 0.961 131 S HN 0.598 nan 8.310 nan 0.000 0.496 132 M N 1.494 120.918 119.600 -0.294 0.000 2.659 132 M HA 0.364 4.844 4.480 -0.000 0.000 0.243 132 M C -0.077 176.128 176.300 -0.159 0.000 1.111 132 M CA 0.506 55.616 55.300 -0.316 0.000 1.070 132 M CB -0.235 32.328 32.600 -0.061 0.000 1.525 132 M HN 0.339 nan 8.290 nan 0.000 0.517 133 E N 1.821 121.967 120.200 -0.089 0.000 2.266 133 E HA 0.629 4.979 4.350 -0.000 0.000 0.277 133 E C 0.675 177.272 176.600 -0.005 0.000 1.018 133 E CA 0.710 57.092 56.400 -0.030 0.000 0.840 133 E CB 1.158 30.859 29.700 0.002 0.000 1.082 133 E HN 0.479 nan 8.360 nan 0.000 0.395 134 G N 3.191 111.997 108.800 0.009 0.000 2.601 134 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 134 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 134 G C 0.549 175.490 174.900 0.068 0.000 1.289 134 G CA 0.293 45.415 45.100 0.036 0.000 0.920 134 G HN 0.533 nan 8.290 nan 0.000 0.571 135 E N 0.354 120.603 120.200 0.082 0.000 2.478 135 E HA 0.288 4.638 4.350 -0.000 0.000 0.194 135 E C 1.932 178.622 176.600 0.150 0.000 1.045 135 E CA 0.944 57.410 56.400 0.111 0.000 0.868 135 E CB -0.033 29.717 29.700 0.084 0.000 0.885 135 E HN 0.928 nan 8.360 nan 0.000 0.505 136 S N -0.068 115.720 115.700 0.147 0.000 2.540 136 S HA -0.122 4.347 4.470 -0.000 0.000 0.272 136 S C 0.402 175.159 174.600 0.262 0.000 1.357 136 S CA 0.245 58.550 58.200 0.175 0.000 1.011 136 S CB 0.565 63.864 63.200 0.165 0.000 0.852 136 S HN 0.155 nan 8.310 nan 0.000 0.535 137 Q N 0.872 120.778 119.800 0.178 0.000 2.552 137 Q HA 0.515 4.855 4.340 -0.000 0.000 0.289 137 Q C -2.694 173.249 176.000 -0.095 0.000 1.097 137 Q CA -2.538 53.279 55.803 0.023 0.000 0.812 137 Q CB 1.399 30.142 28.738 0.007 0.000 1.460 137 Q HN 0.496 nan 8.270 nan 0.000 0.452 138 P HA 0.004 nan 4.420 nan 0.000 0.265 138 P C -1.188 176.101 177.300 -0.018 0.000 1.193 138 P CA 0.187 63.079 63.100 -0.347 0.000 0.765 138 P CB 0.419 31.673 31.700 -0.744 0.000 0.823 139 V N 4.715 124.695 119.914 0.110 0.000 2.304 139 V HA 0.173 4.293 4.120 -0.000 0.000 0.278 139 V C 0.583 176.673 176.094 -0.008 0.000 1.018 139 V CA -0.850 61.498 62.300 0.080 0.000 0.814 139 V CB 0.786 32.647 31.823 0.063 0.000 1.021 139 V HN 0.483 nan 8.190 nan 0.000 0.440 140 K N 4.450 124.794 120.400 -0.094 0.000 2.530 140 K HA -0.004 4.316 4.320 -0.000 0.000 0.280 140 K C 0.953 177.311 176.600 -0.402 0.000 1.004 140 K CA 0.560 56.526 56.287 -0.537 0.000 1.071 140 K CB 0.431 32.584 32.500 -0.577 0.000 0.876 140 K HN 0.529 nan 8.250 nan 0.000 0.487 141 M N 4.117 123.399 119.600 -0.530 0.000 2.653 141 M HA 0.177 4.657 4.480 -0.000 0.000 0.259 141 M C -0.070 176.043 176.300 -0.311 0.000 1.244 141 M CA 0.584 55.672 55.300 -0.353 0.000 1.163 141 M CB -0.425 31.929 32.600 -0.410 0.000 1.309 141 M HN 0.619 nan 8.290 nan 0.000 0.509 142 F N -2.383 117.215 119.950 -0.587 0.000 2.900 142 F HA 0.581 5.108 4.527 -0.000 0.000 0.321 142 F C -1.951 173.570 175.800 -0.465 0.000 1.160 142 F CA -1.660 55.928 58.000 -0.687 0.000 0.890 142 F CB 0.650 38.877 39.000 -1.287 0.000 1.334 142 F HN -0.241 nan 8.300 nan 0.000 0.459 143 D N 1.544 121.931 120.400 -0.021 0.000 2.256 143 D HA 0.294 4.934 4.640 -0.000 0.000 0.246 143 D C -0.554 175.840 176.300 0.157 0.000 1.042 143 D CA -0.524 53.444 54.000 -0.054 0.000 0.841 143 D CB 2.086 42.853 40.800 -0.055 0.000 1.223 143 D HN 0.434 nan 8.370 nan 0.000 0.470 144 R N 1.657 122.204 120.500 0.079 0.000 2.537 144 R HA -0.046 4.294 4.340 -0.000 0.000 0.281 144 R C 0.693 177.101 176.300 0.181 0.000 0.988 144 R CA 0.081 56.291 56.100 0.183 0.000 1.077 144 R CB 0.302 30.660 30.300 0.097 0.000 0.932 144 R HN 0.492 nan 8.270 nan 0.000 0.409 145 H N 1.385 120.523 119.070 0.113 0.000 2.671 145 H HA -0.034 4.522 4.556 -0.000 0.000 0.372 145 H C 0.934 176.287 175.328 0.041 0.000 1.227 145 H CA 0.795 56.877 56.048 0.057 0.000 1.426 145 H CB 1.157 30.942 29.762 0.038 0.000 1.480 145 H HN 0.646 nan 8.280 nan 0.000 0.611 146 S N 1.280 117.029 115.700 0.082 0.000 2.489 146 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 146 S C 1.800 176.552 174.600 0.253 0.000 0.995 146 S CA 0.672 58.949 58.200 0.129 0.000 0.934 146 S CB -0.312 62.860 63.200 -0.048 0.000 0.771 146 S HN 0.597 nan 8.310 nan 0.000 0.522 147 S N 1.539 117.529 115.700 0.482 0.000 2.469 147 S HA 0.107 4.577 4.470 -0.000 0.000 0.238 147 S C 1.126 175.773 174.600 0.079 0.000 0.998 147 S CA 0.535 58.831 58.200 0.160 0.000 0.957 147 S CB -0.523 62.644 63.200 -0.054 0.000 0.764 147 S HN 0.436 nan 8.310 nan 0.000 0.514 148 L N 1.336 122.626 121.223 0.112 0.000 2.728 148 L HA 0.460 4.800 4.340 -0.000 0.000 0.235 148 L C 0.820 177.734 176.870 0.073 0.000 1.197 148 L CA -0.074 54.811 54.840 0.075 0.000 0.992 148 L CB -0.558 41.554 42.059 0.090 0.000 1.263 148 L HN 0.258 nan 8.230 nan 0.000 0.484 149 A N -0.452 122.410 122.820 0.071 0.000 2.409 149 A HA 0.516 4.836 4.320 -0.000 0.000 0.262 149 A C 1.464 179.072 177.584 0.040 0.000 1.113 149 A CA 0.357 52.425 52.037 0.052 0.000 0.790 149 A CB -0.179 18.847 19.000 0.044 0.000 1.046 149 A HN 0.588 nan 8.150 nan 0.000 0.496 150 G N 0.863 109.686 108.800 0.038 0.000 2.153 150 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 150 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 150 G C 0.333 175.254 174.900 0.036 0.000 0.994 150 G CA 0.306 45.427 45.100 0.034 0.000 0.698 150 G HN 0.988 nan 8.290 nan 0.000 0.521 151 C N 0.134 119.460 119.300 0.043 0.000 2.405 151 C HA 0.645 5.105 4.460 -0.000 0.000 0.365 151 C C 0.834 175.860 174.990 0.061 0.000 1.233 151 C CA -0.548 58.496 59.018 0.043 0.000 2.230 151 C CB 1.501 29.265 27.740 0.041 0.000 2.443 151 C HN 0.685 nan 8.230 nan 0.000 0.556 152 Q N 2.965 122.802 119.800 0.062 0.000 2.323 152 Q HA 0.312 4.652 4.340 -0.000 0.000 0.257 152 Q C -0.588 175.479 176.000 0.112 0.000 1.022 152 Q CA 0.151 56.009 55.803 0.092 0.000 0.919 152 Q CB 0.056 28.832 28.738 0.063 0.000 1.220 152 Q HN 0.504 nan 8.270 nan 0.000 0.427 153 I N 7.209 127.871 120.570 0.154 0.000 2.452 153 I HA -0.013 4.156 4.170 -0.000 0.000 0.287 153 I C 1.171 177.416 176.117 0.214 0.000 1.079 153 I CA 0.166 61.525 61.300 0.099 0.000 1.387 153 I CB 0.192 38.214 38.000 0.036 0.000 1.404 153 I HN 0.887 nan 8.210 nan 0.000 0.522 154 I N 2.496 123.149 120.570 0.138 0.000 4.139 154 I HA 0.339 4.509 4.170 -0.000 0.000 0.320 154 I C 0.269 176.622 176.117 0.393 0.000 1.290 154 I CA 0.263 61.778 61.300 0.358 0.000 1.253 154 I CB 0.660 38.792 38.000 0.221 0.000 1.122 154 I HN 0.499 nan 8.210 nan 0.000 0.421 155 N N 0.061 118.762 118.700 0.002 0.000 2.823 155 N HA 0.394 5.134 4.740 -0.000 0.000 0.251 155 N C -2.185 173.309 175.510 -0.027 0.000 1.392 155 N CA -0.445 52.656 53.050 0.085 0.000 0.864 155 N CB 2.020 40.673 38.487 0.276 0.000 1.481 155 N HN 0.149 nan 8.380 nan 0.000 0.508 156 Y N 1.158 121.513 120.300 0.091 0.000 2.361 156 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 156 Y C -1.062 175.021 175.900 0.305 0.000 1.044 156 Y CA -0.471 57.738 58.100 0.183 0.000 1.085 156 Y CB 0.991 39.580 38.460 0.214 0.000 1.194 156 Y HN 0.505 nan 8.280 nan 0.000 0.438 157 R N 3.206 123.555 120.500 -0.253 0.000 2.888 157 R HA 0.821 5.160 4.340 -0.000 0.000 0.264 157 R C -1.176 175.060 176.300 -0.106 0.000 1.045 157 R CA -1.227 54.850 56.100 -0.037 0.000 0.962 157 R CB 2.390 32.832 30.300 0.237 0.000 1.210 157 R HN 0.632 nan 8.270 nan 0.000 0.479 158 T N 0.363 114.971 114.554 0.090 0.000 2.864 158 T HA 0.210 4.559 4.350 -0.000 0.000 0.299 158 T C -1.313 173.257 174.700 -0.217 0.000 1.166 158 T CA -0.836 61.226 62.100 -0.063 0.000 1.007 158 T CB 1.825 70.695 68.868 0.004 0.000 1.219 158 T HN 0.707 nan 8.240 nan 0.000 0.506 159 D N 0.241 120.327 120.400 -0.523 0.000 2.437 159 D HA 0.478 5.118 4.640 -0.000 0.000 0.259 159 D C 1.391 177.640 176.300 -0.084 0.000 1.118 159 D CA -0.476 53.244 54.000 -0.467 0.000 1.017 159 D CB 1.247 41.708 40.800 -0.566 0.000 1.120 159 D HN 0.524 nan 8.370 nan 0.000 0.541 160 A N 0.978 123.804 122.820 0.010 0.000 1.917 160 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 160 A C 1.858 179.467 177.584 0.041 0.000 1.182 160 A CA 1.716 53.781 52.037 0.047 0.000 0.633 160 A CB -0.646 18.391 19.000 0.062 0.000 0.819 160 A HN 0.626 nan 8.150 nan 0.000 0.448 161 K N -0.258 120.163 120.400 0.036 0.000 2.505 161 K HA 0.111 4.431 4.320 -0.000 0.000 0.192 161 K C -0.039 176.586 176.600 0.041 0.000 1.025 161 K CA 0.286 56.599 56.287 0.043 0.000 1.086 161 K CB 0.001 32.531 32.500 0.050 0.000 0.840 161 K HN 0.585 nan 8.250 nan 0.000 0.514 162 Q N -0.136 119.685 119.800 0.034 0.000 2.435 162 Q HA -0.272 4.068 4.340 -0.000 0.000 0.286 162 Q C 0.476 176.500 176.000 0.039 0.000 1.229 162 Q CA 0.461 56.308 55.803 0.073 0.000 0.884 162 Q CB -0.713 28.117 28.738 0.153 0.000 1.245 162 Q HN 0.091 nan 8.270 nan 0.000 0.488 163 K N -1.144 119.236 120.400 -0.033 0.000 2.354 163 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 163 K C -0.353 176.000 176.600 -0.412 0.000 1.045 163 K CA 0.702 56.878 56.287 -0.185 0.000 1.026 163 K CB 0.511 32.901 32.500 -0.184 0.000 0.866 163 K HN 0.247 nan 8.250 nan 0.000 0.530 164 W N 1.414 122.571 121.300 -0.238 0.000 2.683 164 W HA 0.482 5.142 4.660 -0.000 0.000 0.329 164 W C -0.609 175.745 176.519 -0.275 0.000 1.037 164 W CA -0.583 56.580 57.345 -0.305 0.000 1.232 164 W CB 0.984 30.181 29.460 -0.439 0.000 1.390 164 W HN -0.292 nan 8.180 nan 0.000 0.465 165 L N 4.277 125.587 121.223 0.145 0.000 2.362 165 L HA 0.758 5.098 4.340 -0.000 0.000 0.271 165 L C -1.019 175.999 176.870 0.245 0.000 1.002 165 L CA -1.384 53.589 54.840 0.221 0.000 0.818 165 L CB 1.613 44.017 42.059 0.574 0.000 1.298 165 L HN 0.225 nan 8.230 nan 0.000 0.420 166 L N 3.238 124.580 121.223 0.199 0.000 2.381 166 L HA 0.663 5.003 4.340 -0.000 0.000 0.274 166 L C -1.377 175.658 176.870 0.275 0.000 0.988 166 L CA -0.354 54.621 54.840 0.225 0.000 0.824 166 L CB 1.905 44.130 42.059 0.276 0.000 1.263 166 L HN 0.550 nan 8.230 nan 0.000 0.410 167 L N 4.198 125.618 121.223 0.329 0.000 2.346 167 L HA 0.829 5.169 4.340 -0.000 0.000 0.276 167 L C -0.785 176.187 176.870 0.170 0.000 1.006 167 L CA 0.339 55.397 54.840 0.364 0.000 0.817 167 L CB 2.216 44.551 42.059 0.460 0.000 1.272 167 L HN 0.717 nan 8.230 nan 0.000 0.421 168 T N 3.291 117.909 114.554 0.106 0.000 2.861 168 T HA 0.871 5.221 4.350 -0.000 0.000 0.287 168 T C -0.342 174.386 174.700 0.047 0.000 1.003 168 T CA -0.497 61.649 62.100 0.076 0.000 0.977 168 T CB 1.679 70.611 68.868 0.107 0.000 0.996 168 T HN 0.885 nan 8.240 nan 0.000 0.448 169 G N 1.327 110.158 108.800 0.052 0.000 2.690 169 G HA2 0.767 4.726 3.960 -0.000 0.000 0.293 169 G HA3 0.767 4.726 3.960 -0.000 0.000 0.293 169 G C -1.449 173.478 174.900 0.045 0.000 1.399 169 G CA -0.905 44.225 45.100 0.052 0.000 0.890 169 G HN 0.886 nan 8.290 nan 0.000 0.485 170 I N -1.412 119.186 120.570 0.045 0.000 2.934 170 I HA 0.878 5.048 4.170 -0.000 0.000 0.306 170 I C -0.232 175.886 176.117 0.003 0.000 1.110 170 I CA -1.154 60.160 61.300 0.023 0.000 1.019 170 I CB 2.622 40.657 38.000 0.058 0.000 1.227 170 I HN 0.524 nan 8.210 nan 0.000 0.434 171 S N 2.003 117.686 115.700 -0.028 0.000 2.548 171 S HA 0.837 5.306 4.470 -0.000 0.000 0.276 171 S C -0.535 174.035 174.600 -0.050 0.000 1.129 171 S CA -0.735 57.449 58.200 -0.027 0.000 0.931 171 S CB 1.648 64.835 63.200 -0.022 0.000 1.068 171 S HN 1.093 nan 8.310 nan 0.000 0.480 172 A N 2.477 125.276 122.820 -0.035 0.000 2.539 172 A HA 0.426 4.746 4.320 -0.000 0.000 0.306 172 A C 1.026 178.589 177.584 -0.035 0.000 1.392 172 A CA -0.284 51.729 52.037 -0.040 0.000 1.060 172 A CB -0.064 18.925 19.000 -0.018 0.000 1.134 172 A HN 0.746 nan 8.150 nan 0.000 0.542 173 Q N 0.785 120.555 119.800 -0.049 0.000 1.376 173 Q HA -0.119 4.221 4.340 -0.000 0.000 0.623 173 Q C 1.821 177.804 176.000 -0.028 0.000 0.932 173 Q CA 1.978 57.758 55.803 -0.039 0.000 0.900 173 Q CB -0.144 28.564 28.738 -0.050 0.000 0.934 173 Q HN 0.808 nan 8.270 nan 0.000 0.343 174 Q N -0.998 118.785 119.800 -0.029 0.000 2.385 174 Q HA 0.192 4.532 4.340 -0.000 0.000 0.195 174 Q C 0.640 176.628 176.000 -0.020 0.000 0.977 174 Q CA 0.628 56.419 55.803 -0.020 0.000 0.856 174 Q CB 0.203 28.930 28.738 -0.019 0.000 0.986 174 Q HN 0.344 nan 8.270 nan 0.000 0.558 175 N N -0.044 118.640 118.700 -0.027 0.000 2.307 175 N HA 0.133 4.873 4.740 -0.000 0.000 0.248 175 N C -0.708 174.777 175.510 -0.041 0.000 1.322 175 N CA 0.032 53.068 53.050 -0.024 0.000 0.861 175 N CB 1.720 40.199 38.487 -0.013 0.000 1.303 175 N HN -0.036 nan 8.380 nan 0.000 0.498 176 R N 0.454 120.914 120.500 -0.066 0.000 2.854 176 R HA 0.520 4.860 4.340 -0.000 0.000 0.271 176 R C -1.047 175.156 176.300 -0.162 0.000 0.996 176 R CA -0.649 55.384 56.100 -0.112 0.000 0.961 176 R CB 1.937 32.176 30.300 -0.101 0.000 1.182 176 R HN -0.234 nan 8.270 nan 0.000 0.479 177 V N 3.371 123.105 119.914 -0.300 0.000 2.328 177 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 177 V C -0.320 175.615 176.094 -0.265 0.000 1.021 177 V CA -0.617 61.470 62.300 -0.355 0.000 0.838 177 V CB 1.721 33.154 31.823 -0.649 0.000 0.999 177 V HN 0.397 nan 8.190 nan 0.000 0.447 178 V N 4.840 124.660 119.914 -0.157 0.000 2.394 178 V HA 0.673 4.793 4.120 -0.000 0.000 0.282 178 V C 0.804 176.809 176.094 -0.149 0.000 1.031 178 V CA -0.390 61.820 62.300 -0.151 0.000 0.881 178 V CB 1.515 33.270 31.823 -0.113 0.000 0.982 178 V HN 0.859 nan 8.190 nan 0.000 0.451 179 G N 2.854 111.478 108.800 -0.294 0.000 2.367 179 G HA2 0.660 4.620 3.960 -0.000 0.000 0.314 179 G HA3 0.660 4.620 3.960 -0.000 0.000 0.314 179 G C -0.504 174.310 174.900 -0.143 0.000 1.130 179 G CA -0.355 44.636 45.100 -0.182 0.000 0.864 179 G HN 1.134 nan 8.290 nan 0.000 0.486 180 A N 2.902 125.683 122.820 -0.064 0.000 2.340 180 A HA 0.721 5.041 4.320 -0.000 0.000 0.297 180 A C -0.029 177.531 177.584 -0.040 0.000 1.195 180 A CA -0.573 51.427 52.037 -0.063 0.000 0.769 180 A CB 0.706 19.681 19.000 -0.041 0.000 1.163 180 A HN 0.650 nan 8.150 nan 0.000 0.472 181 M N 1.559 121.116 119.600 -0.071 0.000 2.472 181 M HA 0.472 4.952 4.480 -0.000 0.000 0.331 181 M C -0.225 176.022 176.300 -0.089 0.000 1.170 181 M CA -0.359 54.914 55.300 -0.044 0.000 1.009 181 M CB 2.046 34.619 32.600 -0.045 0.000 1.672 181 M HN 0.757 nan 8.290 nan 0.000 0.453 182 Q N 3.035 122.818 119.800 -0.029 0.000 2.401 182 Q HA 0.387 4.727 4.340 -0.000 0.000 0.260 182 Q C -1.862 174.104 176.000 -0.057 0.000 1.034 182 Q CA -0.699 55.067 55.803 -0.060 0.000 0.737 182 Q CB 1.399 30.160 28.738 0.037 0.000 1.227 182 Q HN 0.677 nan 8.270 nan 0.000 0.488 183 L N 5.659 126.809 121.223 -0.122 0.000 2.328 183 L HA 0.303 4.643 4.340 -0.000 0.000 0.280 183 L C -1.618 175.202 176.870 -0.083 0.000 1.111 183 L CA -0.232 54.531 54.840 -0.128 0.000 0.909 183 L CB 0.003 41.891 42.059 -0.285 0.000 1.277 183 L HN 0.557 nan 8.230 nan 0.000 0.433 184 Y N 3.513 123.637 120.300 -0.295 0.000 2.327 184 Y HA 0.453 5.003 4.550 -0.000 0.000 0.336 184 Y C 0.290 176.019 175.900 -0.285 0.000 1.035 184 Y CA -0.082 57.769 58.100 -0.416 0.000 1.165 184 Y CB 1.197 39.055 38.460 -1.003 0.000 1.181 184 Y HN 0.651 nan 8.280 nan 0.000 0.494 185 S N 4.866 119.878 115.700 -1.147 0.000 2.457 185 S HA 0.353 4.823 4.470 -0.000 0.000 0.289 185 S C 0.484 174.186 174.600 -1.498 0.000 1.163 185 S CA -0.690 56.747 58.200 -1.271 0.000 1.078 185 S CB 0.892 63.406 63.200 -1.144 0.000 0.987 185 S HN 0.723 nan 8.310 nan 0.000 0.482 186 V N 4.615 123.951 119.914 -0.964 0.000 2.273 186 V HA -0.045 4.075 4.120 -0.000 0.000 0.242 186 V C 1.981 177.847 176.094 -0.380 0.000 1.035 186 V CA 1.719 63.741 62.300 -0.463 0.000 1.013 186 V CB -0.578 31.112 31.823 -0.222 0.000 0.652 186 V HN 0.797 nan 8.190 nan 0.000 0.452 187 D N 0.221 120.364 120.400 -0.430 0.000 2.092 187 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 187 D C 2.101 178.232 176.300 -0.282 0.000 0.994 187 D CA 1.390 55.211 54.000 -0.299 0.000 0.828 187 D CB -0.277 40.351 40.800 -0.286 0.000 0.963 187 D HN 0.437 nan 8.370 nan 0.000 0.450 188 R N 1.152 121.418 120.500 -0.390 0.000 2.547 188 R HA 0.048 4.388 4.340 -0.000 0.000 0.258 188 R C 0.056 176.182 176.300 -0.291 0.000 1.115 188 R CA -0.123 55.802 56.100 -0.291 0.000 1.152 188 R CB -0.212 29.924 30.300 -0.274 0.000 1.221 188 R HN -0.113 nan 8.270 nan 0.000 0.539 189 K N 0.171 120.390 120.400 -0.302 0.000 2.905 189 K HA -0.194 4.126 4.320 -0.000 0.000 0.238 189 K C -0.184 176.360 176.600 -0.093 0.000 0.866 189 K CA 0.909 57.096 56.287 -0.167 0.000 0.637 189 K CB -1.355 31.144 32.500 -0.001 0.000 1.309 189 K HN 0.209 nan 8.250 nan 0.000 0.488 190 V N 0.215 119.969 119.914 -0.266 0.000 2.966 190 V HA 0.444 4.564 4.120 -0.000 0.000 0.317 190 V C 0.299 176.310 176.094 -0.138 0.000 1.070 190 V CA -0.598 61.626 62.300 -0.127 0.000 1.008 190 V CB 1.926 33.674 31.823 -0.125 0.000 1.070 190 V HN 0.348 nan 8.190 nan 0.000 0.457 191 S N 2.706 118.420 115.700 0.024 0.000 2.566 191 S HA 0.616 5.085 4.470 -0.000 0.000 0.273 191 S C -1.255 173.379 174.600 0.057 0.000 1.157 191 S CA -0.758 57.477 58.200 0.059 0.000 0.938 191 S CB 1.853 65.178 63.200 0.209 0.000 1.087 191 S HN 0.890 nan 8.310 nan 0.000 0.474 192 Q N 2.549 122.342 119.800 -0.011 0.000 2.397 192 Q HA 0.727 5.067 4.340 -0.000 0.000 0.275 192 Q C -3.134 172.774 176.000 -0.154 0.000 1.090 192 Q CA -2.451 53.327 55.803 -0.042 0.000 0.809 192 Q CB 2.078 30.790 28.738 -0.043 0.000 1.362 192 Q HN 0.407 nan 8.270 nan 0.000 0.431 193 P HA 0.409 nan 4.420 nan 0.000 0.285 193 P C -0.832 176.338 177.300 -0.217 0.000 1.259 193 P CA -0.214 62.684 63.100 -0.335 0.000 0.794 193 P CB 0.802 32.200 31.700 -0.504 0.000 0.940 194 I N 0.692 121.129 120.570 -0.221 0.000 2.686 194 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 194 I C 0.118 176.121 176.117 -0.190 0.000 1.114 194 I CA -0.938 60.221 61.300 -0.236 0.000 1.038 194 I CB 2.696 40.450 38.000 -0.410 0.000 1.238 194 I HN 0.268 nan 8.210 nan 0.000 0.420 195 E N 3.627 123.756 120.200 -0.118 0.000 2.152 195 E HA 0.570 4.920 4.350 -0.000 0.000 0.285 195 E C -0.559 176.032 176.600 -0.014 0.000 1.043 195 E CA -0.205 56.147 56.400 -0.081 0.000 0.839 195 E CB 1.368 31.040 29.700 -0.048 0.000 1.069 195 E HN 0.887 nan 8.360 nan 0.000 0.399 196 G N 3.095 111.857 108.800 -0.063 0.000 2.733 196 G HA2 0.184 4.144 3.960 -0.000 0.000 0.297 196 G HA3 0.184 4.144 3.960 -0.000 0.000 0.297 196 G C -0.387 174.522 174.900 0.015 0.000 1.422 196 G CA -0.429 44.727 45.100 0.093 0.000 0.942 196 G HN 0.571 nan 8.290 nan 0.000 0.510 197 H N 0.198 119.377 119.070 0.182 0.000 2.460 197 H HA 0.533 5.089 4.556 -0.000 0.000 0.297 197 H C 1.089 176.516 175.328 0.165 0.000 1.023 197 H CA 1.285 57.435 56.048 0.170 0.000 1.321 197 H CB 1.379 31.266 29.762 0.208 0.000 1.455 197 H HN 0.746 nan 8.280 nan 0.000 0.539 198 A N 0.100 123.088 122.820 0.280 0.000 2.574 198 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 198 A C -1.214 176.439 177.584 0.116 0.000 1.062 198 A CA 0.151 52.297 52.037 0.181 0.000 0.686 198 A CB 1.651 20.741 19.000 0.149 0.000 1.285 198 A HN 0.346 nan 8.150 nan 0.000 0.403 199 A N 0.044 122.902 122.820 0.063 0.000 2.564 199 A HA 1.000 5.320 4.320 -0.000 0.000 0.291 199 A C -0.491 177.047 177.584 -0.077 0.000 1.102 199 A CA 0.137 52.136 52.037 -0.063 0.000 0.660 199 A CB 0.862 19.798 19.000 -0.107 0.000 1.283 199 A HN 2.505 nan 8.150 nan 0.000 0.430 200 S N -1.135 114.435 115.700 -0.216 0.000 2.578 200 S HA 0.719 5.189 4.470 -0.000 0.000 0.272 200 S C -1.718 172.724 174.600 -0.263 0.000 1.145 200 S CA -0.531 57.594 58.200 -0.126 0.000 0.835 200 S CB 0.450 63.652 63.200 0.004 0.000 1.104 200 S HN 0.909 nan 8.310 nan 0.000 0.458 201 F N 1.645 121.672 119.950 0.129 0.000 2.450 201 F HA 0.883 5.410 4.527 -0.000 0.000 0.328 201 F C 0.775 176.610 175.800 0.058 0.000 1.068 201 F CA 0.051 58.119 58.000 0.113 0.000 1.007 201 F CB 1.960 41.035 39.000 0.125 0.000 1.251 201 F HN 0.847 nan 8.300 nan 0.000 0.492 202 A N 1.083 124.039 122.820 0.228 0.000 2.566 202 A HA 0.577 4.896 4.320 -0.000 0.000 0.297 202 A C -1.573 176.091 177.584 0.134 0.000 1.059 202 A CA -0.856 51.266 52.037 0.142 0.000 0.691 202 A CB 1.587 20.623 19.000 0.059 0.000 1.282 202 A HN 0.504 nan 8.150 nan 0.000 0.401 203 Q N 0.584 120.470 119.800 0.143 0.000 2.243 203 Q HA 0.604 4.944 4.340 -0.000 0.000 0.252 203 Q C -1.694 174.435 176.000 0.215 0.000 0.909 203 Q CA 0.080 55.966 55.803 0.138 0.000 0.922 203 Q CB 1.649 30.449 28.738 0.102 0.000 1.215 203 Q HN 0.644 nan 8.270 nan 0.000 0.427 204 F N 2.089 122.042 119.950 0.004 0.000 2.653 204 F HA 0.257 4.784 4.527 -0.000 0.000 0.327 204 F C -0.833 174.995 175.800 0.046 0.000 1.195 204 F CA -1.012 56.998 58.000 0.017 0.000 0.993 204 F CB 1.219 40.207 39.000 -0.021 0.000 1.259 204 F HN 0.307 nan 8.300 nan 0.000 0.478 205 K N 8.196 128.332 120.400 -0.440 0.000 2.250 205 K HA 0.433 4.753 4.320 -0.000 0.000 0.285 205 K C -0.362 175.886 176.600 -0.587 0.000 1.097 205 K CA -0.389 55.690 56.287 -0.347 0.000 0.913 205 K CB 0.454 32.831 32.500 -0.205 0.000 1.179 205 K HN 0.734 nan 8.250 nan 0.000 0.462 206 M N 1.692 121.087 119.600 -0.342 0.000 2.219 206 M HA 0.016 4.496 4.480 -0.000 0.000 0.307 206 M C 0.416 176.645 176.300 -0.118 0.000 1.116 206 M CA 0.259 55.452 55.300 -0.179 0.000 1.181 206 M CB 0.230 32.916 32.600 0.145 0.000 1.410 206 M HN 0.597 nan 8.290 nan 0.000 0.454 207 E N 0.566 120.747 120.200 -0.032 0.000 2.406 207 E HA 0.162 4.512 4.350 -0.000 0.000 0.258 207 E C 0.775 177.378 176.600 0.005 0.000 1.043 207 E CA 0.798 57.194 56.400 -0.008 0.000 0.929 207 E CB 0.078 29.800 29.700 0.037 0.000 0.969 207 E HN 0.869 nan 8.360 nan 0.000 0.462 208 G N 3.821 112.618 108.800 -0.004 0.000 2.157 208 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.239 208 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.239 208 G C -0.138 174.767 174.900 0.007 0.000 0.982 208 G CA 0.058 45.163 45.100 0.007 0.000 0.650 208 G HN 0.632 nan 8.290 nan 0.000 0.527 209 N N -0.694 118.004 118.700 -0.003 0.000 2.402 209 N HA 0.633 5.373 4.740 -0.000 0.000 0.294 209 N C 0.809 176.314 175.510 -0.008 0.000 1.203 209 N CA -0.239 52.814 53.050 0.005 0.000 0.838 209 N CB 1.671 40.169 38.487 0.019 0.000 1.306 209 N HN 0.297 nan 8.380 nan 0.000 0.510 210 A N 0.147 122.968 122.820 0.002 0.000 2.390 210 A HA 0.151 4.470 4.320 -0.000 0.000 0.232 210 A C 0.014 177.597 177.584 -0.002 0.000 1.233 210 A CA 0.412 52.448 52.037 -0.003 0.000 0.907 210 A CB 0.285 19.288 19.000 0.004 0.000 0.967 210 A HN 0.525 nan 8.150 nan 0.000 0.512 211 E N 0.357 120.560 120.200 0.004 0.000 2.277 211 E HA 0.406 4.756 4.350 -0.000 0.000 0.266 211 E C -1.119 175.485 176.600 0.008 0.000 0.901 211 E CA -0.527 55.880 56.400 0.012 0.000 0.782 211 E CB 1.217 30.934 29.700 0.028 0.000 1.228 211 E HN 0.420 nan 8.360 nan 0.000 0.424 212 E N 0.584 120.793 120.200 0.014 0.000 2.331 212 E HA 0.295 4.645 4.350 -0.000 0.000 0.272 212 E C -0.421 176.214 176.600 0.059 0.000 1.036 212 E CA -0.217 56.194 56.400 0.019 0.000 0.864 212 E CB 0.995 30.713 29.700 0.030 0.000 1.035 212 E HN 0.252 nan 8.360 nan 0.000 0.408 213 S N 0.963 116.718 115.700 0.093 0.000 2.652 213 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 213 S C -0.112 174.536 174.600 0.079 0.000 1.243 213 S CA -0.735 57.526 58.200 0.103 0.000 0.999 213 S CB 1.374 64.667 63.200 0.155 0.000 0.973 213 S HN 0.388 nan 8.310 nan 0.000 0.544 214 T N 2.411 116.988 114.554 0.038 0.000 2.788 214 T HA 0.494 4.844 4.350 -0.000 0.000 0.296 214 T C -0.376 174.303 174.700 -0.034 0.000 1.009 214 T CA -0.402 61.713 62.100 0.025 0.000 0.949 214 T CB -0.098 68.776 68.868 0.010 0.000 0.946 214 T HN 0.315 nan 8.240 nan 0.000 0.453 215 L N 3.025 124.238 121.223 -0.016 0.000 2.358 215 L HA 0.765 5.105 4.340 -0.000 0.000 0.268 215 L C -0.695 176.244 176.870 0.116 0.000 1.032 215 L CA -1.223 53.558 54.840 -0.097 0.000 0.805 215 L CB 1.277 43.139 42.059 -0.328 0.000 1.253 215 L HN 0.558 nan 8.230 nan 0.000 0.452 216 F N 1.635 121.499 119.950 -0.142 0.000 2.562 216 F HA 0.523 5.050 4.527 -0.000 0.000 0.319 216 F C -0.930 174.779 175.800 -0.151 0.000 1.154 216 F CA -0.936 56.928 58.000 -0.227 0.000 0.931 216 F CB 1.275 40.154 39.000 -0.202 0.000 1.198 216 F HN 0.483 nan 8.300 nan 0.000 0.444 217 C N 8.394 127.301 119.300 -0.654 0.000 2.456 217 C HA 0.931 5.391 4.460 -0.000 0.000 0.325 217 C C -1.109 173.493 174.990 -0.646 0.000 1.217 217 C CA -0.573 58.104 59.018 -0.569 0.000 1.687 217 C CB 0.045 27.572 27.740 -0.356 0.000 2.270 217 C HN 0.866 nan 8.230 nan 0.000 0.499 218 F N 3.530 123.083 119.950 -0.661 0.000 2.668 218 F HA 0.871 5.397 4.527 -0.000 0.000 0.309 218 F C -0.710 174.931 175.800 -0.264 0.000 1.117 218 F CA -0.510 57.197 58.000 -0.488 0.000 0.951 218 F CB 0.964 39.594 39.000 -0.617 0.000 1.323 218 F HN 0.850 nan 8.300 nan 0.000 0.451 219 A N 1.939 124.684 122.820 -0.124 0.000 2.498 219 A HA 0.929 5.249 4.320 -0.000 0.000 0.298 219 A C -1.849 175.815 177.584 0.133 0.000 1.075 219 A CA -0.725 51.217 52.037 -0.158 0.000 0.714 219 A CB 1.874 20.776 19.000 -0.162 0.000 1.299 219 A HN 1.908 nan 8.150 nan 0.000 0.407 220 V N 1.088 121.079 119.914 0.129 0.000 3.225 220 V HA 0.613 4.733 4.120 -0.000 0.000 0.293 220 V C -1.309 174.954 176.094 0.282 0.000 1.405 220 V CA -0.700 61.781 62.300 0.300 0.000 1.038 220 V CB 2.272 34.200 31.823 0.174 0.000 1.123 220 V HN 0.951 nan 8.190 nan 0.000 0.447 221 R N 2.629 123.374 120.500 0.408 0.000 2.423 221 R HA 0.543 4.883 4.340 -0.000 0.000 0.293 221 R C 0.171 176.520 176.300 0.082 0.000 1.196 221 R CA 0.233 56.419 56.100 0.144 0.000 1.262 221 R CB 0.882 31.137 30.300 -0.075 0.000 1.116 221 R HN 0.989 nan 8.270 nan 0.000 0.566 222 G N 0.490 109.322 108.800 0.054 0.000 2.562 222 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.275 222 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.275 222 G C 0.562 175.463 174.900 0.002 0.000 1.196 222 G CA -0.407 44.706 45.100 0.021 0.000 0.908 222 G HN 0.561 nan 8.290 nan 0.000 0.524 223 Q N -0.285 119.511 119.800 -0.006 0.000 2.443 223 Q HA -0.105 4.235 4.340 -0.000 0.000 0.213 223 Q C 2.098 178.099 176.000 0.001 0.000 0.982 223 Q CA 1.087 56.884 55.803 -0.011 0.000 0.894 223 Q CB -0.033 28.699 28.738 -0.011 0.000 0.947 223 Q HN 0.521 nan 8.270 nan 0.000 0.480 224 A N 0.388 123.217 122.820 0.015 0.000 2.379 224 A HA 0.445 4.765 4.320 -0.000 0.000 0.236 224 A C 0.937 178.539 177.584 0.030 0.000 1.272 224 A CA 0.571 52.623 52.037 0.025 0.000 0.886 224 A CB -0.085 18.937 19.000 0.037 0.000 0.962 224 A HN 0.366 nan 8.150 nan 0.000 0.504 225 G N -1.212 107.601 108.800 0.021 0.000 2.681 225 G HA2 0.238 4.198 3.960 -0.000 0.000 0.220 225 G HA3 0.238 4.198 3.960 -0.000 0.000 0.220 225 G C 0.372 175.309 174.900 0.063 0.000 1.353 225 G CA -0.356 44.762 45.100 0.030 0.000 0.872 225 G HN 1.421 nan 8.290 nan 0.000 0.557 226 G N -0.131 108.754 108.800 0.142 0.000 2.390 226 G HA2 0.591 4.551 3.960 -0.000 0.000 0.270 226 G HA3 0.591 4.551 3.960 -0.000 0.000 0.270 226 G C -0.289 174.638 174.900 0.045 0.000 1.211 226 G CA 0.115 45.340 45.100 0.209 0.000 0.842 226 G HN 0.590 nan 8.290 nan 0.000 0.519 227 K N 0.607 120.955 120.400 -0.086 0.000 2.536 227 K HA 0.473 4.793 4.320 -0.000 0.000 0.269 227 K C -1.627 174.627 176.600 -0.576 0.000 0.965 227 K CA -0.879 55.214 56.287 -0.324 0.000 0.860 227 K CB 2.738 35.038 32.500 -0.332 0.000 1.423 227 K HN 0.403 nan 8.250 nan 0.000 0.438 228 L N 1.653 122.399 121.223 -0.795 0.000 2.385 228 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 228 L C -1.271 174.970 176.870 -1.048 0.000 0.990 228 L CA -0.252 54.061 54.840 -0.878 0.000 0.821 228 L CB 1.280 42.831 42.059 -0.847 0.000 1.279 228 L HN 0.514 nan 8.230 nan 0.000 0.412 229 H N 6.065 124.656 119.070 -0.797 0.000 2.529 229 H HA 0.533 5.088 4.556 -0.000 0.000 0.348 229 H C -1.039 173.993 175.328 -0.494 0.000 1.079 229 H CA -0.445 55.217 56.048 -0.644 0.000 1.198 229 H CB 2.175 31.416 29.762 -0.869 0.000 1.521 229 H HN 0.539 nan 8.280 nan 0.000 0.514 230 I N 5.479 125.959 120.570 -0.149 0.000 2.411 230 I HA 0.234 4.404 4.170 -0.000 0.000 0.284 230 I C 0.050 176.183 176.117 0.026 0.000 1.012 230 I CA -0.469 60.754 61.300 -0.129 0.000 1.119 230 I CB 1.187 39.118 38.000 -0.115 0.000 1.261 230 I HN 0.376 nan 8.210 nan 0.000 0.448 231 I N 2.633 123.213 120.570 0.016 0.000 2.730 231 I HA 0.560 4.730 4.170 -0.000 0.000 0.298 231 I C -0.601 175.511 176.117 -0.008 0.000 1.089 231 I CA -0.642 60.714 61.300 0.094 0.000 1.041 231 I CB 2.071 40.169 38.000 0.164 0.000 1.235 231 I HN 0.585 nan 8.210 nan 0.000 0.423 232 E N 3.182 123.389 120.200 0.013 0.000 2.383 232 E HA 0.379 4.729 4.350 -0.000 0.000 0.264 232 E C -1.539 174.981 176.600 -0.132 0.000 1.050 232 E CA -0.393 55.973 56.400 -0.057 0.000 0.896 232 E CB 1.581 31.322 29.700 0.068 0.000 0.982 232 E HN 0.543 nan 8.360 nan 0.000 0.424 233 V N 4.627 124.366 119.914 -0.290 0.000 2.483 233 V HA 0.630 4.749 4.120 -0.000 0.000 0.297 233 V C 0.296 176.085 176.094 -0.509 0.000 1.027 233 V CA 0.809 62.665 62.300 -0.739 0.000 0.855 233 V CB 0.649 31.733 31.823 -1.232 0.000 0.995 233 V HN 1.041 nan 8.190 nan 0.000 0.424 234 G N 5.008 113.775 108.800 -0.056 0.000 2.548 234 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.208 234 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.208 234 G C -0.165 174.867 174.900 0.220 0.000 1.308 234 G CA -0.206 45.194 45.100 0.500 0.000 0.924 234 G HN 0.786 nan 8.290 nan 0.000 0.540 235 T N 3.510 118.183 114.554 0.199 0.000 2.749 235 T HA 0.608 4.957 4.350 -0.000 0.000 0.287 235 T C -1.957 172.807 174.700 0.107 0.000 0.970 235 T CA -0.339 61.835 62.100 0.123 0.000 0.980 235 T CB 1.311 70.235 68.868 0.093 0.000 0.924 235 T HN 0.581 nan 8.240 nan 0.000 0.456 236 P HA 0.124 nan 4.420 nan 0.000 0.264 236 P C -2.443 174.901 177.300 0.074 0.000 1.179 236 P CA -0.968 62.184 63.100 0.087 0.000 0.763 236 P CB -0.413 31.338 31.700 0.085 0.000 0.806 237 P HA -0.006 nan 4.420 nan 0.000 0.269 237 P C -0.312 177.016 177.300 0.048 0.000 1.211 237 P CA 0.319 63.452 63.100 0.055 0.000 0.781 237 P CB 0.084 31.814 31.700 0.049 0.000 0.877 238 T N 1.469 116.047 114.554 0.040 0.000 2.888 238 T HA 0.366 4.716 4.350 -0.000 0.000 0.301 238 T C 1.333 176.052 174.700 0.033 0.000 1.001 238 T CA 1.035 63.156 62.100 0.035 0.000 1.147 238 T CB -0.154 68.731 68.868 0.028 0.000 0.931 238 T HN 0.820 nan 8.240 nan 0.000 0.541 239 G N 3.344 112.164 108.800 0.033 0.000 2.176 239 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 239 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 239 G C -0.018 174.903 174.900 0.034 0.000 0.986 239 G CA -0.467 44.651 45.100 0.030 0.000 0.643 239 G HN 0.727 nan 8.290 nan 0.000 0.522 240 N N 0.713 119.438 118.700 0.042 0.000 2.456 240 N HA 0.409 5.149 4.740 -0.000 0.000 0.288 240 N C -0.101 175.443 175.510 0.057 0.000 1.059 240 N CA -0.712 52.368 53.050 0.051 0.000 0.946 240 N CB 0.642 39.166 38.487 0.063 0.000 1.150 240 N HN 0.036 nan 8.380 nan 0.000 0.479 241 Q N 2.222 122.057 119.800 0.058 0.000 2.394 241 Q HA 0.282 4.622 4.340 -0.000 0.000 0.248 241 Q C -2.079 173.972 176.000 0.085 0.000 0.992 241 Q CA -1.342 54.496 55.803 0.058 0.000 0.888 241 Q CB 0.690 29.457 28.738 0.047 0.000 1.257 241 Q HN 0.440 nan 8.270 nan 0.000 0.462 242 P HA 0.159 nan 4.420 nan 0.000 0.276 242 P C -0.916 176.477 177.300 0.154 0.000 1.252 242 P CA -0.397 62.777 63.100 0.122 0.000 0.802 242 P CB 0.472 32.230 31.700 0.096 0.000 1.035 243 F N 2.730 122.722 119.950 0.070 0.000 2.404 243 F HA 0.370 4.897 4.527 -0.000 0.000 0.358 243 F C -2.030 173.801 175.800 0.052 0.000 1.120 243 F CA -2.673 55.377 58.000 0.083 0.000 1.144 243 F CB 0.560 39.627 39.000 0.112 0.000 1.133 243 F HN 0.117 nan 8.300 nan 0.000 0.495 244 P HA -0.020 nan 4.420 nan 0.000 0.260 244 P C -1.151 176.109 177.300 -0.068 0.000 1.207 244 P CA -0.118 62.868 63.100 -0.190 0.000 0.780 244 P CB 0.219 31.763 31.700 -0.260 0.000 0.789 245 K N 2.679 123.161 120.400 0.136 0.000 2.559 245 K HA 0.069 4.389 4.320 -0.000 0.000 0.279 245 K C -0.252 176.420 176.600 0.119 0.000 0.967 245 K CA 0.388 56.798 56.287 0.204 0.000 1.000 245 K CB 0.397 32.976 32.500 0.133 0.000 0.890 245 K HN 0.124 nan 8.250 nan 0.000 0.501 246 K N 0.939 121.428 120.400 0.149 0.000 2.340 246 K HA 0.752 5.072 4.320 -0.000 0.000 0.244 246 K C -1.609 175.009 176.600 0.029 0.000 0.973 246 K CA -0.579 55.742 56.287 0.056 0.000 0.828 246 K CB 2.388 34.916 32.500 0.047 0.000 1.226 246 K HN 0.784 nan 8.250 nan 0.000 0.437 247 A N 1.103 123.908 122.820 -0.026 0.000 2.491 247 A HA 0.644 4.964 4.320 -0.000 0.000 0.293 247 A C -1.618 175.868 177.584 -0.163 0.000 1.047 247 A CA -0.595 51.384 52.037 -0.098 0.000 0.735 247 A CB 1.083 20.143 19.000 0.101 0.000 1.281 247 A HN 0.332 nan 8.150 nan 0.000 0.398 248 V N 1.901 121.639 119.914 -0.294 0.000 3.040 248 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 248 V C -1.156 174.778 176.094 -0.267 0.000 1.115 248 V CA -0.755 61.407 62.300 -0.230 0.000 0.998 248 V CB 2.506 34.177 31.823 -0.254 0.000 1.042 248 V HN 1.027 nan 8.190 nan 0.000 0.433 249 D N 1.385 121.701 120.400 -0.141 0.000 2.229 249 D HA 0.473 5.113 4.640 -0.000 0.000 0.249 249 D C -0.246 176.013 176.300 -0.068 0.000 1.027 249 D CA -0.469 53.468 54.000 -0.105 0.000 0.923 249 D CB 1.903 42.699 40.800 -0.007 0.000 1.174 249 D HN 0.484 nan 8.370 nan 0.000 0.443 250 V N 0.318 120.189 119.914 -0.072 0.000 2.347 250 V HA 0.490 4.610 4.120 -0.000 0.000 0.280 250 V C -0.661 175.384 176.094 -0.082 0.000 1.021 250 V CA -1.037 61.217 62.300 -0.077 0.000 0.847 250 V CB 0.360 32.014 31.823 -0.280 0.000 0.990 250 V HN 0.482 nan 8.190 nan 0.000 0.444 251 F N 7.133 126.989 119.950 -0.156 0.000 2.506 251 F HA 0.634 5.161 4.527 -0.000 0.000 0.351 251 F C -0.765 174.754 175.800 -0.469 0.000 1.136 251 F CA -0.422 57.478 58.000 -0.167 0.000 1.298 251 F CB 0.503 39.450 39.000 -0.089 0.000 1.145 251 F HN 0.544 nan 8.300 nan 0.000 0.593 252 F N 6.040 125.300 119.950 -1.150 0.000 2.557 252 F HA 0.406 4.933 4.527 -0.000 0.000 0.316 252 F C -2.207 172.771 175.800 -1.369 0.000 1.141 252 F CA -1.851 55.563 58.000 -0.976 0.000 0.922 252 F CB 1.608 40.317 39.000 -0.485 0.000 1.194 252 F HN 0.333 nan 8.300 nan 0.000 0.443 253 P HA 0.294 nan 4.420 nan 0.000 0.278 253 P C -2.504 174.690 177.300 -0.177 0.000 1.258 253 P CA -1.712 61.116 63.100 -0.453 0.000 0.811 253 P CB 1.228 32.875 31.700 -0.088 0.000 1.063 254 P HA -0.189 nan 4.420 nan 0.000 0.216 254 P C 1.163 178.479 177.300 0.026 0.000 1.150 254 P CA 1.732 64.835 63.100 0.005 0.000 0.843 254 P CB -0.099 31.625 31.700 0.041 0.000 0.787 255 E N 0.111 120.341 120.200 0.050 0.000 2.153 255 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 255 E C 1.339 178.013 176.600 0.124 0.000 0.988 255 E CA 1.028 57.481 56.400 0.089 0.000 0.811 255 E CB -0.888 28.882 29.700 0.117 0.000 0.746 255 E HN 0.142 nan 8.360 nan 0.000 0.466 256 A N 2.565 125.432 122.820 0.079 0.000 3.051 256 A HA -0.008 4.312 4.320 -0.000 0.000 0.257 256 A C 1.171 178.786 177.584 0.051 0.000 1.785 256 A CA -0.257 51.841 52.037 0.101 0.000 1.420 256 A CB -0.788 18.127 19.000 -0.142 0.000 1.063 256 A HN 0.268 nan 8.150 nan 0.000 0.630 257 Q N 1.585 121.459 119.800 0.123 0.000 1.800 257 Q HA -0.233 4.107 4.340 -0.000 0.000 0.292 257 Q C 0.221 176.216 176.000 -0.009 0.000 1.027 257 Q CA 1.618 57.464 55.803 0.071 0.000 0.890 257 Q CB -0.667 28.147 28.738 0.126 0.000 0.968 257 Q HN 0.760 nan 8.270 nan 0.000 0.415 258 N N 1.270 119.997 118.700 0.044 0.000 2.908 258 N HA 0.179 4.919 4.740 -0.000 0.000 0.316 258 N C -1.319 174.023 175.510 -0.280 0.000 1.619 258 N CA -0.179 52.827 53.050 -0.074 0.000 1.045 258 N CB 0.561 39.066 38.487 0.030 0.000 1.357 258 N HN 0.188 nan 8.380 nan 0.000 0.501 259 D N 1.080 121.176 120.400 -0.507 0.000 2.383 259 D HA 0.546 5.186 4.640 -0.000 0.000 0.248 259 D C -0.438 175.563 176.300 -0.498 0.000 1.170 259 D CA -0.129 53.386 54.000 -0.808 0.000 0.977 259 D CB 0.729 41.261 40.800 -0.448 0.000 1.120 259 D HN 0.308 nan 8.370 nan 0.000 0.481 260 F N -3.045 116.595 119.950 -0.517 0.000 2.725 260 F HA 0.469 4.996 4.527 -0.000 0.000 0.309 260 F C -2.997 172.636 175.800 -0.278 0.000 1.132 260 F CA -2.107 55.572 58.000 -0.535 0.000 0.957 260 F CB 0.438 38.966 39.000 -0.786 0.000 1.286 260 F HN 0.049 nan 8.300 nan 0.000 0.440 261 P HA 0.132 nan 4.420 nan 0.000 0.265 261 P C 0.101 177.373 177.300 -0.047 0.000 1.187 261 P CA 0.149 63.251 63.100 0.002 0.000 0.766 261 P CB 1.223 33.004 31.700 0.136 0.000 0.820 262 V N 1.460 121.362 119.914 -0.020 0.000 3.368 262 V HA 0.459 4.579 4.120 -0.000 0.000 0.255 262 V C 0.159 176.317 176.094 0.107 0.000 1.466 262 V CA 0.994 63.306 62.300 0.021 0.000 1.095 262 V CB 0.619 32.391 31.823 -0.084 0.000 0.899 262 V HN 0.692 nan 8.190 nan 0.000 0.440 263 A N 0.519 123.399 122.820 0.100 0.000 2.594 263 A HA 0.887 5.206 4.320 -0.000 0.000 0.295 263 A C -1.199 176.456 177.584 0.119 0.000 1.071 263 A CA -0.318 51.792 52.037 0.123 0.000 0.685 263 A CB 2.032 21.101 19.000 0.115 0.000 1.285 263 A HN 0.213 nan 8.150 nan 0.000 0.405 264 M N 1.359 121.035 119.600 0.125 0.000 2.470 264 M HA 0.622 5.102 4.480 -0.000 0.000 0.285 264 M C -2.110 174.279 176.300 0.148 0.000 1.213 264 M CA -0.327 55.050 55.300 0.128 0.000 0.901 264 M CB 2.159 34.801 32.600 0.070 0.000 1.718 264 M HN 0.698 nan 8.290 nan 0.000 0.469 265 Q N 3.889 123.813 119.800 0.206 0.000 2.391 265 Q HA 0.569 4.908 4.340 -0.000 0.000 0.279 265 Q C -1.734 174.455 176.000 0.314 0.000 1.028 265 Q CA -0.486 55.453 55.803 0.227 0.000 0.836 265 Q CB 2.897 31.758 28.738 0.205 0.000 1.414 265 Q HN 0.860 nan 8.270 nan 0.000 0.397 266 I N 0.651 121.366 120.570 0.241 0.000 2.474 266 I HA 0.319 4.488 4.170 -0.000 0.000 0.294 266 I C 0.172 176.440 176.117 0.251 0.000 1.005 266 I CA -0.667 60.751 61.300 0.196 0.000 1.113 266 I CB 2.114 40.167 38.000 0.089 0.000 1.289 266 I HN 0.405 nan 8.210 nan 0.000 0.436 267 S N 3.580 119.438 115.700 0.263 0.000 2.430 267 S HA 0.188 4.658 4.470 -0.000 0.000 0.289 267 S C 0.756 175.459 174.600 0.171 0.000 1.143 267 S CA -0.336 58.047 58.200 0.303 0.000 1.067 267 S CB 0.793 64.276 63.200 0.473 0.000 0.964 267 S HN 0.678 nan 8.310 nan 0.000 0.485 268 E N 3.858 124.135 120.200 0.128 0.000 2.216 268 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 268 E C 1.822 178.445 176.600 0.038 0.000 0.988 268 E CA 0.808 57.266 56.400 0.097 0.000 0.834 268 E CB 0.066 29.817 29.700 0.086 0.000 0.772 268 E HN 0.782 nan 8.360 nan 0.000 0.479 269 K N -0.767 119.608 120.400 -0.041 0.000 2.147 269 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 269 K C 0.809 177.186 176.600 -0.372 0.000 1.049 269 K CA 1.613 57.754 56.287 -0.242 0.000 0.936 269 K CB 0.006 32.282 32.500 -0.373 0.000 0.722 269 K HN 0.282 nan 8.250 nan 0.000 0.446 270 H N -0.655 118.479 119.070 0.106 0.000 2.986 270 H HA 0.186 4.742 4.556 -0.000 0.000 0.267 270 H C -0.712 174.666 175.328 0.083 0.000 1.072 270 H CA 0.058 56.160 56.048 0.090 0.000 1.202 270 H CB 0.902 30.710 29.762 0.077 0.000 1.535 270 H HN 0.181 nan 8.280 nan 0.000 0.522 271 D N 0.971 121.471 120.400 0.167 0.000 2.705 271 D HA -0.134 4.506 4.640 -0.000 0.000 0.240 271 D C -0.840 175.479 176.300 0.031 0.000 1.137 271 D CA 0.422 54.498 54.000 0.127 0.000 0.677 271 D CB -1.285 39.657 40.800 0.237 0.000 1.049 271 D HN 0.159 nan 8.370 nan 0.000 0.427 272 V N 0.462 120.357 119.914 -0.031 0.000 2.656 272 V HA 0.411 4.531 4.120 -0.000 0.000 0.307 272 V C 0.361 176.265 176.094 -0.316 0.000 1.051 272 V CA -0.873 61.308 62.300 -0.199 0.000 0.893 272 V CB 2.644 34.271 31.823 -0.328 0.000 0.999 272 V HN -0.007 nan 8.190 nan 0.000 0.426 273 V N 5.161 124.921 119.914 -0.257 0.000 2.407 273 V HA 0.463 4.583 4.120 -0.000 0.000 0.278 273 V C -0.600 175.361 176.094 -0.221 0.000 1.037 273 V CA -0.283 61.926 62.300 -0.152 0.000 0.900 273 V CB 1.209 33.017 31.823 -0.025 0.000 0.983 273 V HN 0.655 nan 8.190 nan 0.000 0.459 274 F N 5.670 125.680 119.950 0.100 0.000 2.404 274 F HA 0.605 5.132 4.527 -0.000 0.000 0.354 274 F C -0.131 175.729 175.800 0.101 0.000 1.122 274 F CA -0.504 57.555 58.000 0.097 0.000 1.080 274 F CB 1.548 40.596 39.000 0.080 0.000 1.131 274 F HN 0.312 nan 8.300 nan 0.000 0.471 275 L N 5.492 126.887 121.223 0.286 0.000 2.341 275 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 275 L C -1.125 175.866 176.870 0.202 0.000 1.005 275 L CA -0.346 54.606 54.840 0.187 0.000 0.818 275 L CB 1.210 43.326 42.059 0.095 0.000 1.259 275 L HN 0.499 nan 8.230 nan 0.000 0.418 276 I N 3.842 124.501 120.570 0.148 0.000 2.433 276 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 276 I C 0.225 176.398 176.117 0.093 0.000 1.001 276 I CA -0.510 60.873 61.300 0.139 0.000 1.119 276 I CB 2.205 40.264 38.000 0.099 0.000 1.289 276 I HN 0.738 nan 8.210 nan 0.000 0.438 277 T N 1.348 115.976 114.554 0.123 0.000 2.881 277 T HA 0.270 4.620 4.350 -0.000 0.000 0.278 277 T C 0.925 175.588 174.700 -0.063 0.000 0.982 277 T CA -0.654 61.465 62.100 0.031 0.000 0.989 277 T CB 1.753 70.709 68.868 0.146 0.000 1.058 277 T HN 0.526 nan 8.240 nan 0.000 0.529 278 K N -0.049 120.132 120.400 -0.365 0.000 2.152 278 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 278 K C 1.322 178.031 176.600 0.182 0.000 1.048 278 K CA 1.620 57.688 56.287 -0.366 0.000 0.933 278 K CB -0.792 31.088 32.500 -1.034 0.000 0.721 278 K HN 0.816 nan 8.250 nan 0.000 0.447 279 Y N -0.944 119.363 120.300 0.011 0.000 2.462 279 Y HA 0.153 4.703 4.550 -0.000 0.000 0.293 279 Y C 1.095 177.049 175.900 0.089 0.000 1.195 279 Y CA -0.356 57.810 58.100 0.110 0.000 1.276 279 Y CB 0.448 39.040 38.460 0.220 0.000 1.082 279 Y HN 0.357 nan 8.280 nan 0.000 0.514 280 G N -0.354 108.574 108.800 0.212 0.000 2.141 280 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.231 280 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.231 280 G C -0.400 174.475 174.900 -0.041 0.000 0.984 280 G CA -0.496 44.629 45.100 0.041 0.000 0.660 280 G HN 0.334 nan 8.290 nan 0.000 0.525 281 Y N -0.728 119.584 120.300 0.020 0.000 2.307 281 Y HA 0.696 5.246 4.550 -0.000 0.000 0.324 281 Y C 0.658 176.557 175.900 -0.001 0.000 1.238 281 Y CA -0.540 57.537 58.100 -0.038 0.000 1.280 281 Y CB 1.234 39.669 38.460 -0.043 0.000 1.248 281 Y HN 0.260 nan 8.280 nan 0.000 0.508 282 I N 2.522 123.141 120.570 0.082 0.000 2.545 282 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 282 I C -1.162 174.992 176.117 0.062 0.000 1.040 282 I CA -0.260 61.118 61.300 0.130 0.000 1.068 282 I CB 1.041 39.073 38.000 0.053 0.000 1.251 282 I HN 0.637 nan 8.210 nan 0.000 0.424 283 H N 6.936 126.003 119.070 -0.005 0.000 2.747 283 H HA 0.569 5.125 4.556 -0.000 0.000 0.371 283 H C -1.280 173.936 175.328 -0.186 0.000 1.161 283 H CA -1.158 54.776 56.048 -0.191 0.000 1.167 283 H CB 2.207 31.759 29.762 -0.349 0.000 1.732 283 H HN 0.303 nan 8.280 nan 0.000 0.544 284 L N 3.014 124.109 121.223 -0.213 0.000 2.356 284 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 284 L C -1.252 175.351 176.870 -0.445 0.000 0.996 284 L CA -0.658 54.033 54.840 -0.247 0.000 0.822 284 L CB 1.256 43.229 42.059 -0.143 0.000 1.256 284 L HN 0.559 nan 8.230 nan 0.000 0.413 285 Y N 0.213 120.441 120.300 -0.120 0.000 2.485 285 Y HA 0.241 4.791 4.550 -0.000 0.000 0.345 285 Y C 0.121 175.945 175.900 -0.126 0.000 0.998 285 Y CA -0.899 57.141 58.100 -0.101 0.000 1.059 285 Y CB 1.972 40.359 38.460 -0.122 0.000 1.234 285 Y HN 0.495 nan 8.280 nan 0.000 0.461 286 D N 1.978 122.426 120.400 0.080 0.000 2.343 286 D HA 0.005 4.645 4.640 -0.000 0.000 0.255 286 D C 0.615 176.900 176.300 -0.026 0.000 1.187 286 D CA -0.034 53.976 54.000 0.016 0.000 0.875 286 D CB 1.312 42.130 40.800 0.030 0.000 1.136 286 D HN 0.551 nan 8.370 nan 0.000 0.469 287 L N 4.256 125.428 121.223 -0.086 0.000 2.131 287 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 287 L C 1.861 178.574 176.870 -0.263 0.000 1.092 287 L CA 1.896 56.621 54.840 -0.192 0.000 0.759 287 L CB -0.538 41.370 42.059 -0.252 0.000 0.903 287 L HN 0.739 nan 8.230 nan 0.000 0.435 288 E N -1.563 118.490 120.200 -0.246 0.000 2.230 288 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 288 E C 1.541 178.150 176.600 0.016 0.000 0.987 288 E CA 1.340 57.649 56.400 -0.151 0.000 0.841 288 E CB -0.007 29.685 29.700 -0.014 0.000 0.783 288 E HN 0.615 nan 8.360 nan 0.000 0.481 289 T N -4.593 109.959 114.554 -0.005 0.000 2.959 289 T HA 0.346 4.696 4.350 -0.000 0.000 0.254 289 T C 1.454 176.144 174.700 -0.017 0.000 1.003 289 T CA 0.590 62.682 62.100 -0.012 0.000 0.950 289 T CB 0.781 69.646 68.868 -0.004 0.000 1.090 289 T HN 0.311 nan 8.240 nan 0.000 0.503 290 G N 1.522 110.312 108.800 -0.017 0.000 2.159 290 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.256 290 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.256 290 G C 0.178 175.104 174.900 0.044 0.000 0.977 290 G CA 0.204 45.276 45.100 -0.047 0.000 0.652 290 G HN 0.771 nan 8.290 nan 0.000 0.531 291 T N 0.532 115.124 114.554 0.063 0.000 2.928 291 T HA 0.306 4.656 4.350 -0.000 0.000 0.305 291 T C 0.807 175.612 174.700 0.175 0.000 1.035 291 T CA 0.601 62.754 62.100 0.088 0.000 1.145 291 T CB 1.442 70.338 68.868 0.046 0.000 0.963 291 T HN 0.718 nan 8.240 nan 0.000 0.545 292 C N 5.360 124.763 119.300 0.172 0.000 2.373 292 C HA 0.402 4.862 4.460 -0.000 0.000 0.354 292 C C 1.700 176.668 174.990 -0.037 0.000 1.249 292 C CA -0.658 58.375 59.018 0.024 0.000 1.784 292 C CB -2.131 25.621 27.740 0.021 0.000 2.408 292 C HN 0.963 nan 8.230 nan 0.000 0.542 293 I N 3.776 124.304 120.570 -0.070 0.000 2.585 293 I HA 0.153 4.323 4.170 -0.000 0.000 0.254 293 I C -0.022 176.214 176.117 0.198 0.000 1.129 293 I CA 0.615 61.958 61.300 0.073 0.000 1.455 293 I CB -0.024 38.003 38.000 0.045 0.000 1.111 293 I HN 0.679 nan 8.210 nan 0.000 0.433 294 Y N 0.327 120.543 120.300 -0.141 0.000 2.565 294 Y HA 0.594 5.143 4.550 -0.000 0.000 0.330 294 Y C -1.350 174.427 175.900 -0.204 0.000 1.150 294 Y CA -1.378 56.640 58.100 -0.138 0.000 1.055 294 Y CB 1.389 39.719 38.460 -0.216 0.000 1.337 294 Y HN -0.206 nan 8.280 nan 0.000 0.457 295 M N 4.533 123.587 119.600 -0.911 0.000 2.484 295 M HA 0.449 4.929 4.480 -0.000 0.000 0.289 295 M C -1.423 174.361 176.300 -0.861 0.000 1.206 295 M CA -0.664 54.182 55.300 -0.755 0.000 0.892 295 M CB 2.645 34.903 32.600 -0.570 0.000 1.712 295 M HN 0.751 nan 8.290 nan 0.000 0.462 296 N N 0.754 119.152 118.700 -0.504 0.000 3.356 296 N HA 0.397 5.137 4.740 -0.000 0.000 0.246 296 N C -2.139 173.233 175.510 -0.230 0.000 1.480 296 N CA -0.710 52.148 53.050 -0.321 0.000 0.877 296 N CB 2.215 40.533 38.487 -0.281 0.000 1.431 296 N HN 0.732 nan 8.380 nan 0.000 0.500 297 R N 1.583 121.895 120.500 -0.313 0.000 2.393 297 R HA 0.506 4.846 4.340 -0.000 0.000 0.315 297 R C 0.911 176.969 176.300 -0.402 0.000 0.952 297 R CA -0.346 55.439 56.100 -0.524 0.000 0.842 297 R CB 0.452 30.226 30.300 -0.877 0.000 1.163 297 R HN 0.654 nan 8.270 nan 0.000 0.450 298 I N -0.630 119.686 120.570 -0.423 0.000 4.035 298 I HA 0.337 4.507 4.170 -0.000 0.000 0.321 298 I C 0.144 176.085 176.117 -0.292 0.000 1.289 298 I CA -0.233 60.718 61.300 -0.582 0.000 1.236 298 I CB 0.992 38.386 38.000 -1.009 0.000 1.076 298 I HN 0.302 nan 8.210 nan 0.000 0.418 299 S N 0.137 115.722 115.700 -0.191 0.000 2.546 299 S HA 0.701 5.171 4.470 -0.000 0.000 0.274 299 S C 0.385 174.934 174.600 -0.085 0.000 1.121 299 S CA -0.073 58.086 58.200 -0.067 0.000 0.887 299 S CB 1.797 64.992 63.200 -0.008 0.000 1.094 299 S HN 0.302 nan 8.310 nan 0.000 0.474 300 G N 1.645 110.420 108.800 -0.042 0.000 2.673 300 G HA2 0.209 4.169 3.960 -0.000 0.000 0.208 300 G HA3 0.209 4.169 3.960 -0.000 0.000 0.208 300 G C 0.208 175.094 174.900 -0.023 0.000 1.128 300 G CA 0.022 45.089 45.100 -0.054 0.000 0.805 300 G HN 0.615 nan 8.290 nan 0.000 0.526 301 E N 0.403 120.611 120.200 0.014 0.000 2.345 301 E HA 0.261 4.611 4.350 -0.000 0.000 0.259 301 E C -0.524 176.128 176.600 0.086 0.000 1.117 301 E CA -0.116 56.313 56.400 0.049 0.000 0.913 301 E CB 1.175 30.919 29.700 0.073 0.000 1.057 301 E HN -0.026 nan 8.360 nan 0.000 0.432 302 T N 1.088 115.721 114.554 0.132 0.000 2.856 302 T HA 0.301 4.651 4.350 -0.000 0.000 0.292 302 T C 0.192 175.020 174.700 0.214 0.000 0.980 302 T CA -0.476 61.725 62.100 0.168 0.000 1.091 302 T CB -0.015 68.964 68.868 0.185 0.000 0.936 302 T HN 0.213 nan 8.240 nan 0.000 0.503 303 I N 7.422 128.075 120.570 0.138 0.000 2.260 303 I HA 0.171 4.341 4.170 -0.000 0.000 0.297 303 I C 0.825 176.990 176.117 0.080 0.000 1.143 303 I CA -0.321 61.012 61.300 0.056 0.000 1.271 303 I CB 0.146 38.156 38.000 0.016 0.000 1.461 303 I HN 0.716 nan 8.210 nan 0.000 0.530 304 F N 5.770 125.798 119.950 0.131 0.000 2.804 304 F HA 0.443 4.970 4.527 -0.000 0.000 0.303 304 F C 0.169 176.113 175.800 0.240 0.000 1.154 304 F CA -0.273 57.839 58.000 0.185 0.000 1.401 304 F CB -0.215 38.916 39.000 0.219 0.000 1.106 304 F HN 0.172 nan 8.300 nan 0.000 0.568 305 V N 0.121 119.876 119.914 -0.265 0.000 3.098 305 V HA 0.680 4.800 4.120 -0.000 0.000 0.294 305 V C -0.830 175.205 176.094 -0.099 0.000 1.351 305 V CA 0.332 62.575 62.300 -0.095 0.000 0.999 305 V CB 1.913 33.628 31.823 -0.180 0.000 1.104 305 V HN 0.538 nan 8.190 nan 0.000 0.438 306 T N 2.435 116.997 114.554 0.012 0.000 2.671 306 T HA 1.019 5.368 4.350 -0.000 0.000 0.300 306 T C -0.508 174.219 174.700 0.044 0.000 1.238 306 T CA -0.220 61.885 62.100 0.009 0.000 1.020 306 T CB 1.574 70.459 68.868 0.028 0.000 1.503 306 T HN 2.554 nan 8.240 nan 0.000 0.497 307 A N 0.671 123.513 122.820 0.037 0.000 2.586 307 A HA 0.836 5.156 4.320 -0.000 0.000 0.291 307 A C -3.277 174.339 177.584 0.054 0.000 1.062 307 A CA -1.390 50.682 52.037 0.058 0.000 0.666 307 A CB 0.743 19.771 19.000 0.046 0.000 1.281 307 A HN 0.750 nan 8.150 nan 0.000 0.421 308 P HA 0.271 nan 4.420 nan 0.000 0.275 308 P C -0.962 176.378 177.300 0.066 0.000 1.228 308 P CA 0.358 63.502 63.100 0.072 0.000 0.786 308 P CB 0.388 32.140 31.700 0.087 0.000 0.927 309 H N 2.369 121.403 119.070 -0.060 0.000 2.685 309 H HA 0.125 4.681 4.556 -0.000 0.000 0.286 309 H C 1.139 176.437 175.328 -0.049 0.000 1.102 309 H CA -0.065 55.929 56.048 -0.090 0.000 1.254 309 H CB 0.335 30.024 29.762 -0.121 0.000 1.397 309 H HN 0.246 nan 8.280 nan 0.000 0.473 310 E N 3.853 123.882 120.200 -0.285 0.000 2.051 310 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 310 E C 2.094 178.537 176.600 -0.263 0.000 0.991 310 E CA 1.228 57.502 56.400 -0.210 0.000 0.799 310 E CB -0.511 29.093 29.700 -0.160 0.000 0.748 310 E HN 0.743 nan 8.360 nan 0.000 0.449 311 A N 1.170 123.707 122.820 -0.472 0.000 1.892 311 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 311 A C 2.416 179.917 177.584 -0.139 0.000 1.188 311 A CA 3.024 54.876 52.037 -0.308 0.000 0.631 311 A CB -0.877 17.912 19.000 -0.352 0.000 0.822 311 A HN 0.425 nan 8.150 nan 0.000 0.447 312 T N -5.395 109.103 114.554 -0.093 0.000 3.040 312 T HA 0.495 4.845 4.350 -0.000 0.000 0.250 312 T C 0.752 175.564 174.700 0.188 0.000 1.058 312 T CA 1.079 63.263 62.100 0.140 0.000 0.988 312 T CB 0.024 69.070 68.868 0.298 0.000 0.993 312 T HN 1.966 nan 8.240 nan 0.000 0.519 313 A N -0.350 122.544 122.820 0.123 0.000 2.876 313 A HA 0.255 4.575 4.320 -0.000 0.000 0.287 313 A C 0.763 178.518 177.584 0.285 0.000 1.455 313 A CA 0.718 52.871 52.037 0.193 0.000 0.744 313 A CB -1.835 17.300 19.000 0.224 0.000 1.041 313 A HN 1.383 nan 8.150 nan 0.000 0.500 314 G N -1.443 107.439 108.800 0.135 0.000 3.195 314 G HA2 0.739 4.699 3.960 -0.000 0.000 0.217 314 G HA3 0.739 4.699 3.960 -0.000 0.000 0.217 314 G C -0.514 174.196 174.900 -0.316 0.000 1.166 314 G CA -0.064 44.910 45.100 -0.210 0.000 0.812 314 G HN 1.318 nan 8.290 nan 0.000 0.617 315 I N 0.160 120.410 120.570 -0.533 0.000 2.545 315 I HA 0.718 4.888 4.170 -0.000 0.000 0.292 315 I C -1.468 174.532 176.117 -0.195 0.000 1.040 315 I CA -1.207 59.916 61.300 -0.294 0.000 1.068 315 I CB 1.900 39.687 38.000 -0.356 0.000 1.251 315 I HN 0.463 nan 8.210 nan 0.000 0.424 316 I N 6.636 127.142 120.570 -0.108 0.000 2.569 316 I HA 0.813 4.983 4.170 -0.000 0.000 0.296 316 I C -0.527 175.549 176.117 -0.069 0.000 1.028 316 I CA -0.214 61.012 61.300 -0.125 0.000 1.082 316 I CB 1.787 39.678 38.000 -0.181 0.000 1.264 316 I HN 0.703 nan 8.210 nan 0.000 0.429 317 G N 5.491 114.255 108.800 -0.059 0.000 2.727 317 G HA2 0.663 4.623 3.960 -0.000 0.000 0.289 317 G HA3 0.663 4.623 3.960 -0.000 0.000 0.289 317 G C -1.980 172.853 174.900 -0.112 0.000 1.418 317 G CA -0.490 44.557 45.100 -0.087 0.000 0.818 317 G HN 0.456 nan 8.290 nan 0.000 0.486 318 V N 1.171 120.938 119.914 -0.244 0.000 2.735 318 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 318 V C -0.505 175.416 176.094 -0.288 0.000 1.061 318 V CA -0.975 61.176 62.300 -0.248 0.000 0.913 318 V CB 1.678 33.307 31.823 -0.322 0.000 1.005 318 V HN 1.040 nan 8.190 nan 0.000 0.428 319 N N 3.335 122.036 118.700 0.002 0.000 2.741 319 N HA 0.432 5.172 4.740 -0.000 0.000 0.310 319 N C 0.640 176.374 175.510 0.373 0.000 1.295 319 N CA -0.993 52.164 53.050 0.178 0.000 0.893 319 N CB 0.832 39.397 38.487 0.129 0.000 1.247 319 N HN 0.346 nan 8.380 nan 0.000 0.596 320 R N -0.716 119.982 120.500 0.328 0.000 2.152 320 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 320 R C 0.931 177.329 176.300 0.162 0.000 1.117 320 R CA 0.989 57.232 56.100 0.239 0.000 0.981 320 R CB -0.109 30.274 30.300 0.138 0.000 0.870 320 R HN 0.515 nan 8.270 nan 0.000 0.451 321 K N -0.910 119.569 120.400 0.131 0.000 2.296 321 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 321 K C 1.326 177.983 176.600 0.096 0.000 1.048 321 K CA 1.111 57.452 56.287 0.090 0.000 0.966 321 K CB 0.266 32.805 32.500 0.065 0.000 0.754 321 K HN 0.408 nan 8.250 nan 0.000 0.466 322 G N 1.417 110.293 108.800 0.128 0.000 2.154 322 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.186 322 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.186 322 G C -0.381 174.567 174.900 0.080 0.000 1.000 322 G CA -0.451 44.720 45.100 0.118 0.000 0.664 322 G HN 0.311 nan 8.290 nan 0.000 0.513 323 Q N 0.196 120.038 119.800 0.070 0.000 2.304 323 Q HA 0.478 4.818 4.340 -0.000 0.000 0.260 323 Q C -0.024 175.997 176.000 0.036 0.000 0.965 323 Q CA -0.226 55.602 55.803 0.041 0.000 0.898 323 Q CB 2.245 31.008 28.738 0.041 0.000 1.196 323 Q HN 0.149 nan 8.270 nan 0.000 0.402 324 V N 5.873 125.804 119.914 0.029 0.000 2.270 324 V HA 0.219 4.339 4.120 -0.000 0.000 0.263 324 V C -0.016 176.118 176.094 0.067 0.000 1.066 324 V CA -0.178 62.145 62.300 0.038 0.000 0.857 324 V CB -0.149 31.706 31.823 0.053 0.000 1.099 324 V HN 0.578 nan 8.190 nan 0.000 0.476 325 L N 3.551 124.812 121.223 0.064 0.000 2.387 325 L HA 0.845 5.185 4.340 -0.000 0.000 0.266 325 L C 0.341 177.274 176.870 0.104 0.000 1.059 325 L CA -0.154 54.742 54.840 0.094 0.000 0.801 325 L CB 1.753 43.940 42.059 0.212 0.000 1.223 325 L HN 0.646 nan 8.230 nan 0.000 0.456 326 S N 0.204 115.966 115.700 0.102 0.000 2.537 326 S HA 0.787 5.256 4.470 -0.000 0.000 0.270 326 S C -1.402 173.222 174.600 0.041 0.000 1.142 326 S CA -0.630 57.570 58.200 -0.000 0.000 0.870 326 S CB 1.892 65.070 63.200 -0.038 0.000 1.112 326 S HN 0.297 nan 8.310 nan 0.000 0.466 327 V N 2.101 121.962 119.914 -0.087 0.000 2.841 327 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 327 V C 0.047 176.006 176.094 -0.226 0.000 1.090 327 V CA -0.303 61.951 62.300 -0.077 0.000 0.930 327 V CB 1.179 32.960 31.823 -0.071 0.000 1.014 327 V HN 1.639 nan 8.190 nan 0.000 0.425 328 C N 1.885 121.145 119.300 -0.068 0.000 3.320 328 C HA 0.818 5.278 4.460 -0.000 0.000 0.335 328 C C -0.651 174.384 174.990 0.075 0.000 1.430 328 C CA -0.759 58.266 59.018 0.012 0.000 1.271 328 C CB 1.014 28.780 27.740 0.042 0.000 1.609 328 C HN 0.640 nan 8.230 nan 0.000 0.457 329 V N 2.119 122.066 119.914 0.056 0.000 2.614 329 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 329 V C 0.361 176.364 176.094 -0.152 0.000 1.049 329 V CA 0.737 62.952 62.300 -0.141 0.000 1.038 329 V CB 1.219 32.790 31.823 -0.420 0.000 0.980 329 V HN 0.939 nan 8.190 nan 0.000 0.481 330 E N 3.578 123.691 120.200 -0.144 0.000 2.001 330 E HA 0.143 4.493 4.350 -0.000 0.000 0.279 330 E C 0.898 177.446 176.600 -0.086 0.000 1.045 330 E CA 0.064 56.407 56.400 -0.094 0.000 0.833 330 E CB 0.592 30.232 29.700 -0.099 0.000 1.077 330 E HN 0.652 nan 8.360 nan 0.000 0.397 331 E N 3.029 123.194 120.200 -0.058 0.000 2.273 331 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 331 E C 0.661 177.269 176.600 0.013 0.000 1.002 331 E CA 0.894 57.288 56.400 -0.011 0.000 0.828 331 E CB 0.315 30.062 29.700 0.078 0.000 0.747 331 E HN 0.563 nan 8.360 nan 0.000 0.491 332 E N -0.090 120.112 120.200 0.004 0.000 2.447 332 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 332 E C 0.871 177.476 176.600 0.009 0.000 1.028 332 E CA 0.223 56.631 56.400 0.014 0.000 0.876 332 E CB 0.327 30.034 29.700 0.012 0.000 0.885 332 E HN 0.219 nan 8.360 nan 0.000 0.500 333 N N 0.252 118.945 118.700 -0.011 0.000 2.332 333 N HA 0.073 4.813 4.740 -0.000 0.000 0.190 333 N C 1.716 177.236 175.510 0.017 0.000 1.117 333 N CA -0.026 53.021 53.050 -0.005 0.000 0.883 333 N CB 0.426 38.886 38.487 -0.044 0.000 1.089 333 N HN 0.096 nan 8.380 nan 0.000 0.480 334 I N 0.987 121.550 120.570 -0.011 0.000 2.179 334 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 334 I C 1.439 177.613 176.117 0.096 0.000 1.088 334 I CA 1.027 62.340 61.300 0.022 0.000 1.357 334 I CB 0.116 38.092 38.000 -0.040 0.000 1.051 334 I HN -0.090 nan 8.210 nan 0.000 0.409 335 I N 1.419 122.030 120.570 0.069 0.000 2.179 335 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 335 I C -0.220 175.931 176.117 0.057 0.000 1.088 335 I CA 1.724 63.063 61.300 0.065 0.000 1.357 335 I CB -3.122 34.916 38.000 0.064 0.000 1.051 335 I HN 0.204 nan 8.210 nan 0.000 0.409 336 P HA -0.203 nan 4.420 nan 0.000 0.217 336 P C 1.965 179.303 177.300 0.063 0.000 1.150 336 P CA 1.377 64.505 63.100 0.047 0.000 0.832 336 P CB -0.244 31.485 31.700 0.048 0.000 0.787 337 Y N 0.272 120.558 120.300 -0.024 0.000 2.181 337 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 337 Y C 2.053 177.943 175.900 -0.017 0.000 1.146 337 Y CA 1.450 59.536 58.100 -0.023 0.000 1.164 337 Y CB -0.885 37.551 38.460 -0.040 0.000 0.982 337 Y HN -0.195 nan 8.280 nan 0.000 0.515 338 I N -0.581 120.014 120.570 0.043 0.000 2.163 338 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 338 I C 2.253 178.297 176.117 -0.121 0.000 1.081 338 I CA 1.864 63.125 61.300 -0.064 0.000 1.353 338 I CB -0.698 37.329 38.000 0.045 0.000 1.054 338 I HN 0.190 nan 8.210 nan 0.000 0.407 339 T N 0.731 115.242 114.554 -0.072 0.000 2.746 339 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 339 T C 1.659 176.299 174.700 -0.100 0.000 1.039 339 T CA 1.461 63.515 62.100 -0.077 0.000 1.142 339 T CB -0.179 68.655 68.868 -0.057 0.000 0.866 339 T HN 0.292 nan 8.240 nan 0.000 0.444 340 N N 0.190 118.824 118.700 -0.110 0.000 2.436 340 N HA 0.097 4.837 4.740 -0.000 0.000 0.178 340 N C 1.917 177.325 175.510 -0.170 0.000 1.026 340 N CA 0.519 53.502 53.050 -0.111 0.000 0.880 340 N CB -0.238 38.211 38.487 -0.064 0.000 1.061 340 N HN 0.189 nan 8.380 nan 0.000 0.434 341 V N 1.413 121.146 119.914 -0.302 0.000 2.500 341 V HA 0.093 4.213 4.120 -0.000 0.000 0.243 341 V C 2.199 178.041 176.094 -0.420 0.000 1.039 341 V CA 0.721 62.791 62.300 -0.384 0.000 1.053 341 V CB -0.044 31.433 31.823 -0.578 0.000 0.695 341 V HN 0.207 nan 8.190 nan 0.000 0.463 342 L N -0.626 120.271 121.223 -0.543 0.000 2.341 342 L HA 0.107 4.447 4.340 -0.000 0.000 0.214 342 L C 0.579 177.333 176.870 -0.194 0.000 1.115 342 L CA 0.628 55.257 54.840 -0.351 0.000 0.820 342 L CB -0.164 41.705 42.059 -0.315 0.000 0.944 342 L HN 0.498 nan 8.230 nan 0.000 0.452 343 Q N 1.375 121.070 119.800 -0.175 0.000 2.398 343 Q HA -0.245 4.095 4.340 -0.000 0.000 0.355 343 Q C -0.440 175.506 176.000 -0.091 0.000 1.334 343 Q CA 0.530 56.264 55.803 -0.113 0.000 0.993 343 Q CB -0.950 27.729 28.738 -0.097 0.000 1.112 343 Q HN 0.357 nan 8.270 nan 0.000 0.305 344 N N 1.184 119.835 118.700 -0.081 0.000 3.664 344 N HA 0.123 4.863 4.740 -0.000 0.000 0.139 344 N C -2.740 172.738 175.510 -0.053 0.000 1.286 344 N CA -0.890 52.125 53.050 -0.060 0.000 1.541 344 N CB 0.739 39.195 38.487 -0.053 0.000 1.689 344 N HN 0.038 nan 8.380 nan 0.000 0.695 345 P HA 0.054 nan 4.420 nan 0.000 0.229 345 P C 0.841 178.100 177.300 -0.069 0.000 1.160 345 P CA 0.706 63.763 63.100 -0.072 0.000 0.777 345 P CB 0.560 32.210 31.700 -0.084 0.000 0.814 346 D N -0.474 119.896 120.400 -0.049 0.000 2.097 346 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 346 D C 1.804 178.092 176.300 -0.020 0.000 0.984 346 D CA 1.033 55.011 54.000 -0.036 0.000 0.826 346 D CB -0.297 40.487 40.800 -0.026 0.000 0.973 346 D HN 0.036 nan 8.370 nan 0.000 0.460 347 L N 1.581 122.796 121.223 -0.013 0.000 2.017 347 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 347 L C 2.263 179.142 176.870 0.014 0.000 1.073 347 L CA 1.754 56.599 54.840 0.008 0.000 0.745 347 L CB -1.188 40.876 42.059 0.009 0.000 0.894 347 L HN -0.084 nan 8.230 nan 0.000 0.432 348 A N -0.227 122.588 122.820 -0.009 0.000 1.869 348 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 348 A C 2.353 179.926 177.584 -0.018 0.000 1.203 348 A CA 2.450 54.481 52.037 -0.010 0.000 0.638 348 A CB -1.105 17.871 19.000 -0.041 0.000 0.831 348 A HN 0.512 nan 8.150 nan 0.000 0.450 349 L N -1.524 119.652 121.223 -0.078 0.000 2.141 349 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 349 L C 2.746 179.638 176.870 0.036 0.000 1.094 349 L CA 1.164 55.930 54.840 -0.122 0.000 0.763 349 L CB -0.363 41.543 42.059 -0.255 0.000 0.908 349 L HN 0.352 nan 8.230 nan 0.000 0.437 350 R N 0.559 121.084 120.500 0.042 0.000 2.088 350 R HA -0.219 4.121 4.340 -0.000 0.000 0.232 350 R C 2.209 178.581 176.300 0.119 0.000 1.136 350 R CA 2.131 58.283 56.100 0.086 0.000 0.926 350 R CB -0.897 29.447 30.300 0.074 0.000 0.837 350 R HN 0.147 nan 8.270 nan 0.000 0.429 351 M N -0.007 119.656 119.600 0.105 0.000 2.110 351 M HA -0.247 4.233 4.480 -0.000 0.000 0.257 351 M C 1.985 178.372 176.300 0.145 0.000 1.071 351 M CA 2.696 58.069 55.300 0.121 0.000 1.096 351 M CB -0.639 32.019 32.600 0.097 0.000 1.300 351 M HN 0.280 nan 8.290 nan 0.000 0.411 352 A N -0.785 122.126 122.820 0.151 0.000 1.863 352 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 352 A C 2.156 179.881 177.584 0.235 0.000 1.233 352 A CA 2.693 54.861 52.037 0.218 0.000 0.655 352 A CB -1.582 17.599 19.000 0.301 0.000 0.839 352 A HN 0.432 nan 8.150 nan 0.000 0.454 353 V N 0.035 120.132 119.914 0.305 0.000 2.295 353 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 353 V C 2.727 178.891 176.094 0.118 0.000 1.049 353 V CA 2.469 64.889 62.300 0.200 0.000 1.024 353 V CB -0.791 31.184 31.823 0.254 0.000 0.648 353 V HN 0.685 nan 8.190 nan 0.000 0.447 354 R N 0.305 120.884 120.500 0.132 0.000 2.096 354 R HA -0.208 4.131 4.340 -0.000 0.000 0.240 354 R C 1.441 177.795 176.300 0.091 0.000 1.139 354 R CA 2.504 58.669 56.100 0.107 0.000 0.952 354 R CB -0.184 30.203 30.300 0.145 0.000 0.854 354 R HN 0.624 nan 8.270 nan 0.000 0.436 355 N N -0.221 118.546 118.700 0.111 0.000 2.204 355 N HA 0.038 4.778 4.740 -0.000 0.000 0.219 355 N C -0.610 174.948 175.510 0.081 0.000 1.151 355 N CA 0.010 53.118 53.050 0.096 0.000 0.867 355 N CB 0.858 39.430 38.487 0.142 0.000 1.043 355 N HN 0.217 nan 8.380 nan 0.000 0.516 356 N N 0.662 119.406 118.700 0.073 0.000 2.776 356 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 356 N C -1.166 174.390 175.510 0.076 0.000 1.112 356 N CA 0.427 53.506 53.050 0.049 0.000 0.733 356 N CB -1.321 37.179 38.487 0.022 0.000 1.097 356 N HN 0.277 nan 8.380 nan 0.000 0.558 357 L N 0.174 121.466 121.223 0.116 0.000 2.349 357 L HA 0.553 4.893 4.340 -0.000 0.000 0.275 357 L C 1.409 178.352 176.870 0.122 0.000 1.115 357 L CA -0.107 54.808 54.840 0.125 0.000 0.820 357 L CB 0.941 43.083 42.059 0.139 0.000 1.135 357 L HN 0.256 nan 8.230 nan 0.000 0.445 358 A N 1.921 124.799 122.820 0.096 0.000 2.267 358 A HA 0.607 4.926 4.320 -0.000 0.000 0.271 358 A C 1.036 178.679 177.584 0.098 0.000 1.131 358 A CA 0.493 52.584 52.037 0.090 0.000 0.818 358 A CB 0.364 19.401 19.000 0.061 0.000 1.118 358 A HN 1.067 nan 8.150 nan 0.000 0.501 359 G N -2.733 106.122 108.800 0.092 0.000 2.163 359 G HA2 0.254 4.214 3.960 -0.000 0.000 0.213 359 G HA3 0.254 4.214 3.960 -0.000 0.000 0.213 359 G C 0.367 175.313 174.900 0.077 0.000 0.991 359 G CA 0.673 45.818 45.100 0.075 0.000 0.653 359 G HN 2.163 nan 8.290 nan 0.000 0.518 360 A N -0.353 122.549 122.820 0.136 0.000 2.524 360 A HA 0.628 4.948 4.320 -0.000 0.000 0.267 360 A C 1.191 178.924 177.584 0.249 0.000 0.881 360 A CA 1.075 53.177 52.037 0.107 0.000 1.077 360 A CB 0.185 19.153 19.000 -0.053 0.000 1.220 360 A HN 0.206 nan 8.150 nan 0.000 0.488 361 E N 0.867 121.193 120.200 0.211 0.000 2.171 361 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 361 E C 1.573 178.273 176.600 0.166 0.000 0.997 361 E CA 1.495 58.012 56.400 0.195 0.000 0.810 361 E CB -0.175 29.582 29.700 0.095 0.000 0.738 361 E HN 0.850 nan 8.360 nan 0.000 0.467 362 E N 0.862 121.122 120.200 0.100 0.000 1.993 362 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 362 E C 1.408 178.041 176.600 0.055 0.000 0.999 362 E CA 1.275 57.710 56.400 0.059 0.000 0.850 362 E CB -0.126 29.588 29.700 0.024 0.000 0.796 362 E HN 0.235 nan 8.360 nan 0.000 0.482 363 L N 0.153 121.371 121.223 -0.008 0.000 2.721 363 L HA 0.029 4.369 4.340 -0.000 0.000 0.241 363 L C 1.772 178.616 176.870 -0.043 0.000 1.168 363 L CA 1.087 55.894 54.840 -0.055 0.000 0.866 363 L CB -0.813 41.165 42.059 -0.136 0.000 0.996 363 L HN 0.198 nan 8.230 nan 0.000 0.451 364 F N -0.120 119.840 119.950 0.018 0.000 2.390 364 F HA 0.240 4.767 4.527 -0.000 0.000 0.281 364 F C 2.372 178.185 175.800 0.023 0.000 1.016 364 F CA 0.272 58.282 58.000 0.018 0.000 1.286 364 F CB -0.008 38.995 39.000 0.005 0.000 1.134 364 F HN -0.004 nan 8.300 nan 0.000 0.597 365 A N 0.124 123.085 122.820 0.235 0.000 2.277 365 A HA -0.056 4.264 4.320 -0.000 0.000 0.208 365 A C 1.885 179.548 177.584 0.131 0.000 1.202 365 A CA 0.844 52.958 52.037 0.129 0.000 0.762 365 A CB -0.601 18.446 19.000 0.079 0.000 0.770 365 A HN 0.317 nan 8.150 nan 0.000 0.487 366 R N -1.200 119.384 120.500 0.139 0.000 2.084 366 R HA 0.093 4.433 4.340 -0.000 0.000 0.209 366 R C 1.882 178.250 176.300 0.113 0.000 1.173 366 R CA 0.808 56.966 56.100 0.096 0.000 1.053 366 R CB -0.292 30.040 30.300 0.054 0.000 0.948 366 R HN 0.382 nan 8.270 nan 0.000 0.460 367 K N 0.297 120.779 120.400 0.136 0.000 2.228 367 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 367 K C 1.730 178.436 176.600 0.177 0.000 1.045 367 K CA 1.487 57.858 56.287 0.140 0.000 0.931 367 K CB -0.197 32.412 32.500 0.181 0.000 0.727 367 K HN -0.028 nan 8.250 nan 0.000 0.458 368 F N 1.957 121.909 119.950 0.003 0.000 2.009 368 F HA -0.167 4.359 4.527 -0.000 0.000 0.293 368 F C 1.593 177.336 175.800 -0.096 0.000 1.156 368 F CA 1.728 59.672 58.000 -0.094 0.000 1.168 368 F CB -0.864 38.028 39.000 -0.180 0.000 0.981 368 F HN 0.100 nan 8.300 nan 0.000 0.475 369 N N 1.066 119.736 118.700 -0.049 0.000 2.247 369 N HA -0.229 4.511 4.740 -0.000 0.000 0.189 369 N C 1.814 177.313 175.510 -0.019 0.000 1.009 369 N CA 1.418 54.425 53.050 -0.072 0.000 0.872 369 N CB -1.098 37.406 38.487 0.027 0.000 0.980 369 N HN 0.419 nan 8.380 nan 0.000 0.436 370 A N 1.164 123.985 122.820 0.001 0.000 1.849 370 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 370 A C 2.132 179.703 177.584 -0.021 0.000 1.202 370 A CA 1.625 53.664 52.037 0.003 0.000 0.629 370 A CB -0.997 18.016 19.000 0.021 0.000 0.834 370 A HN 0.248 nan 8.150 nan 0.000 0.447 371 L N -2.226 118.970 121.223 -0.045 0.000 2.275 371 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 371 L C 2.310 179.123 176.870 -0.095 0.000 1.119 371 L CA 0.762 55.550 54.840 -0.088 0.000 0.790 371 L CB -0.587 41.431 42.059 -0.070 0.000 0.919 371 L HN 0.315 nan 8.230 nan 0.000 0.443 372 F N 1.057 120.839 119.950 -0.279 0.000 2.084 372 F HA -0.083 4.444 4.527 0.000 0.000 0.296 372 F C 2.505 178.310 175.800 0.007 0.000 1.111 372 F CA 0.806 58.743 58.000 -0.105 0.000 1.224 372 F CB -0.834 37.979 39.000 -0.312 0.000 0.991 372 F HN 0.038 nan 8.300 nan 0.000 0.471 373 A N -0.668 122.216 122.820 0.107 0.000 2.259 373 A HA -0.126 4.194 4.320 -0.000 0.000 0.212 373 A C 1.568 179.143 177.584 -0.015 0.000 1.178 373 A CA 0.873 52.925 52.037 0.025 0.000 0.734 373 A CB -0.739 18.272 19.000 0.017 0.000 0.774 373 A HN 0.552 nan 8.150 nan 0.000 0.481 374 Q N -2.192 117.570 119.800 -0.063 0.000 2.994 374 Q HA 0.497 4.836 4.340 -0.000 0.000 0.189 374 Q C 1.107 176.973 176.000 -0.224 0.000 1.108 374 Q CA 0.212 55.938 55.803 -0.129 0.000 0.683 374 Q CB 0.671 29.314 28.738 -0.158 0.000 3.959 374 Q HN 0.199 nan 8.270 nan 0.000 0.357 375 G N -0.159 108.433 108.800 -0.346 0.000 3.104 375 G HA2 0.097 4.056 3.960 -0.000 0.000 0.237 375 G HA3 0.097 4.056 3.960 -0.000 0.000 0.237 375 G C -0.256 174.143 174.900 -0.835 0.000 1.035 375 G CA -0.236 44.616 45.100 -0.412 0.000 0.844 375 G HN 0.530 nan 8.290 nan 0.000 0.531 376 N N -0.001 118.250 118.700 -0.749 0.000 2.422 376 N HA 0.351 5.091 4.740 -0.000 0.000 0.264 376 N C -0.609 174.516 175.510 -0.640 0.000 1.063 376 N CA -0.418 52.331 53.050 -0.501 0.000 0.959 376 N CB 0.461 38.818 38.487 -0.217 0.000 1.087 376 N HN 0.194 nan 8.380 nan 0.000 0.483 377 Y N 0.960 121.370 120.300 0.184 0.000 2.768 377 Y HA 0.215 4.765 4.550 0.000 0.000 0.249 377 Y C 0.566 176.706 175.900 0.401 0.000 1.146 377 Y CA -0.495 57.813 58.100 0.348 0.000 1.171 377 Y CB 0.665 39.367 38.460 0.404 0.000 1.249 377 Y HN 0.481 nan 8.280 nan 0.000 0.567 378 S N -1.605 114.292 115.700 0.328 0.000 2.628 378 S HA 0.022 4.492 4.470 -0.000 0.000 0.246 378 S C 1.227 175.955 174.600 0.214 0.000 1.062 378 S CA -0.066 58.280 58.200 0.244 0.000 1.028 378 S CB 0.559 63.850 63.200 0.153 0.000 0.985 378 S HN 0.229 nan 8.310 nan 0.000 0.551 379 E N 2.506 122.822 120.200 0.193 0.000 2.364 379 E HA 0.408 4.758 4.350 -0.000 0.000 0.196 379 E C 1.776 178.514 176.600 0.229 0.000 0.990 379 E CA 0.812 57.309 56.400 0.162 0.000 0.886 379 E CB -0.258 29.502 29.700 0.100 0.000 0.866 379 E HN 0.406 nan 8.360 nan 0.000 0.493 380 A N 0.772 123.767 122.820 0.292 0.000 1.930 380 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 380 A C 2.366 180.378 177.584 0.712 0.000 1.175 380 A CA 1.622 53.897 52.037 0.397 0.000 0.627 380 A CB -0.782 18.270 19.000 0.087 0.000 0.815 380 A HN 0.341 nan 8.150 nan 0.000 0.443 381 A N -0.259 123.003 122.820 0.736 0.000 1.873 381 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 381 A C 2.123 179.940 177.584 0.389 0.000 1.186 381 A CA 1.864 54.311 52.037 0.683 0.000 0.616 381 A CB -0.449 18.765 19.000 0.357 0.000 0.823 381 A HN 0.504 nan 8.150 nan 0.000 0.442 382 K N -0.425 120.137 120.400 0.271 0.000 2.009 382 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 382 K C 1.905 178.596 176.600 0.151 0.000 1.049 382 K CA 1.627 58.016 56.287 0.170 0.000 0.929 382 K CB -0.387 32.193 32.500 0.133 0.000 0.714 382 K HN 0.192 nan 8.250 nan 0.000 0.440 383 V N 1.085 121.112 119.914 0.189 0.000 2.252 383 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 383 V C 1.432 177.536 176.094 0.018 0.000 1.056 383 V CA 2.074 64.468 62.300 0.157 0.000 1.022 383 V CB -0.524 31.450 31.823 0.251 0.000 0.641 383 V HN 0.486 nan 8.190 nan 0.000 0.445 384 A N -1.513 121.258 122.820 -0.082 0.000 3.117 384 A HA 0.646 4.966 4.320 -0.000 0.000 0.255 384 A C 0.954 178.512 177.584 -0.043 0.000 1.583 384 A CA 0.769 52.587 52.037 -0.365 0.000 1.234 384 A CB -0.369 17.858 19.000 -1.288 0.000 1.076 384 A HN 0.679 nan 8.150 nan 0.000 0.653 385 A N -0.521 122.299 122.820 -0.000 0.000 2.574 385 A HA 0.177 4.497 4.320 -0.000 0.000 0.170 385 A C 1.028 178.583 177.584 -0.048 0.000 1.617 385 A CA 0.282 52.337 52.037 0.030 0.000 1.189 385 A CB 0.115 19.162 19.000 0.079 0.000 1.496 385 A HN 0.527 nan 8.150 nan 0.000 0.505 386 N N 0.308 118.965 118.700 -0.071 0.000 2.197 386 N HA 0.278 5.018 4.740 -0.000 0.000 0.201 386 N C 0.645 176.028 175.510 -0.212 0.000 1.148 386 N CA 0.405 53.404 53.050 -0.086 0.000 0.883 386 N CB 0.850 39.328 38.487 -0.016 0.000 1.012 386 N HN 0.385 nan 8.380 nan 0.000 0.507 387 A N 2.974 125.561 122.820 -0.388 0.000 2.520 387 A HA 0.233 4.553 4.320 -0.000 0.000 0.245 387 A C -2.208 175.079 177.584 -0.494 0.000 1.072 387 A CA -0.698 50.820 52.037 -0.866 0.000 0.761 387 A CB -0.191 18.317 19.000 -0.822 0.000 1.004 387 A HN -0.015 nan 8.150 nan 0.000 0.499 388 P HA 0.108 nan 4.420 nan 0.000 0.269 388 P C -0.225 177.005 177.300 -0.116 0.000 1.209 388 P CA -0.044 62.955 63.100 -0.168 0.000 0.776 388 P CB 0.304 31.976 31.700 -0.047 0.000 0.876 389 K N 1.365 121.725 120.400 -0.066 0.000 3.088 389 K HA -0.226 4.094 4.320 -0.000 0.000 0.273 389 K C 1.029 177.594 176.600 -0.059 0.000 1.111 389 K CA 1.181 57.440 56.287 -0.045 0.000 0.803 389 K CB -2.822 29.664 32.500 -0.024 0.000 1.226 389 K HN 1.038 nan 8.250 nan 0.000 0.485 390 G N 1.117 109.867 108.800 -0.082 0.000 2.180 390 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.263 390 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.263 390 G C 0.957 175.801 174.900 -0.092 0.000 0.989 390 G CA 0.651 45.704 45.100 -0.078 0.000 0.692 390 G HN 0.529 nan 8.290 nan 0.000 0.526 391 I N -0.413 120.089 120.570 -0.113 0.000 2.178 391 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 391 I C 2.072 178.119 176.117 -0.117 0.000 1.019 391 I CA 2.545 63.782 61.300 -0.106 0.000 1.294 391 I CB 0.042 37.968 38.000 -0.122 0.000 0.996 391 I HN 0.394 nan 8.210 nan 0.000 0.415 392 L N 0.398 121.519 121.223 -0.169 0.000 2.728 392 L HA 0.188 4.528 4.340 -0.000 0.000 0.238 392 L C 0.897 177.669 176.870 -0.163 0.000 1.143 392 L CA -0.270 54.444 54.840 -0.209 0.000 0.937 392 L CB -0.287 41.553 42.059 -0.366 0.000 1.225 392 L HN 0.029 nan 8.230 nan 0.000 0.507 393 R N 2.457 122.912 120.500 -0.075 0.000 4.980 393 R HA 0.075 4.415 4.340 -0.000 0.000 0.190 393 R C 0.267 176.578 176.300 0.018 0.000 2.095 393 R CA 0.106 56.225 56.100 0.032 0.000 1.717 393 R CB -0.889 29.426 30.300 0.024 0.000 1.337 393 R HN 0.286 nan 8.270 nan 0.000 0.820 394 T N -3.347 111.187 114.554 -0.034 0.000 2.925 394 T HA 0.375 4.725 4.350 -0.000 0.000 0.285 394 T C -2.004 172.656 174.700 -0.067 0.000 1.021 394 T CA -2.157 59.903 62.100 -0.067 0.000 1.042 394 T CB 2.403 71.219 68.868 -0.087 0.000 1.037 394 T HN -0.118 nan 8.240 nan 0.000 0.481 395 P HA -0.017 nan 4.420 nan 0.000 0.216 395 P C 0.706 177.962 177.300 -0.074 0.000 1.153 395 P CA 0.992 63.915 63.100 -0.294 0.000 0.848 395 P CB -0.145 31.110 31.700 -0.743 0.000 0.787 396 D N -1.508 118.841 120.400 -0.085 0.000 2.271 396 D HA -0.127 4.513 4.640 -0.000 0.000 0.207 396 D C 1.613 177.906 176.300 -0.011 0.000 0.983 396 D CA 1.366 55.348 54.000 -0.030 0.000 0.878 396 D CB -0.703 40.075 40.800 -0.035 0.000 0.920 396 D HN 0.197 nan 8.370 nan 0.000 0.479 397 T N -0.270 114.259 114.554 -0.043 0.000 2.866 397 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 397 T C 1.939 176.604 174.700 -0.058 0.000 1.033 397 T CA 0.214 62.258 62.100 -0.094 0.000 1.145 397 T CB -0.073 68.657 68.868 -0.229 0.000 0.866 397 T HN 0.043 nan 8.240 nan 0.000 0.434 398 I N 1.059 121.657 120.570 0.047 0.000 2.286 398 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 398 I C 2.636 178.851 176.117 0.163 0.000 1.115 398 I CA 1.263 62.650 61.300 0.146 0.000 1.392 398 I CB -0.327 37.921 38.000 0.413 0.000 1.065 398 I HN 0.068 nan 8.210 nan 0.000 0.418 399 R N 0.165 120.758 120.500 0.155 0.000 2.080 399 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 399 R C 2.509 178.879 176.300 0.115 0.000 1.137 399 R CA 1.454 57.634 56.100 0.133 0.000 0.943 399 R CB -0.306 30.055 30.300 0.101 0.000 0.846 399 R HN 0.282 nan 8.270 nan 0.000 0.431 400 R N -0.655 119.906 120.500 0.101 0.000 2.117 400 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 400 R C 2.082 178.536 176.300 0.258 0.000 1.143 400 R CA 1.600 57.807 56.100 0.179 0.000 0.968 400 R CB -0.221 30.115 30.300 0.060 0.000 0.863 400 R HN 0.271 nan 8.270 nan 0.000 0.444 401 F N 0.585 120.619 119.950 0.140 0.000 2.416 401 F HA -0.097 4.430 4.527 -0.000 0.000 0.296 401 F C 2.626 178.419 175.800 -0.013 0.000 1.099 401 F CA 0.484 58.525 58.000 0.069 0.000 1.427 401 F CB 0.229 39.148 39.000 -0.135 0.000 1.079 401 F HN 0.066 nan 8.300 nan 0.000 0.536 402 Q N -0.294 119.610 119.800 0.174 0.000 2.016 402 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 402 Q C 1.808 177.838 176.000 0.050 0.000 0.978 402 Q CA 1.629 57.480 55.803 0.079 0.000 0.833 402 Q CB -0.619 28.161 28.738 0.069 0.000 0.895 402 Q HN 0.286 nan 8.270 nan 0.000 0.427 403 S N 0.897 116.619 115.700 0.038 0.000 3.188 403 S HA 0.128 4.598 4.470 -0.000 0.000 0.257 403 S C 0.128 174.669 174.600 -0.099 0.000 1.163 403 S CA -0.494 57.687 58.200 -0.031 0.000 1.259 403 S CB -0.576 62.602 63.200 -0.038 0.000 0.995 403 S HN 0.122 nan 8.310 nan 0.000 0.474 404 V N 2.002 121.888 119.914 -0.046 0.000 2.607 404 V HA 0.406 4.526 4.120 -0.000 0.000 0.289 404 V C -2.224 173.767 176.094 -0.171 0.000 1.053 404 V CA -2.359 59.879 62.300 -0.104 0.000 0.996 404 V CB 0.753 32.639 31.823 0.105 0.000 0.995 404 V HN 0.356 nan 8.190 nan 0.000 0.476 405 P HA 0.080 nan 4.420 nan 0.000 0.252 405 P C -0.617 176.631 177.300 -0.087 0.000 1.183 405 P CA 0.313 63.283 63.100 -0.217 0.000 0.973 405 P CB 0.006 31.541 31.700 -0.275 0.000 0.990 406 A N 4.051 126.833 122.820 -0.063 0.000 2.805 406 A HA 0.153 4.473 4.320 -0.000 0.000 0.301 406 A C 0.285 177.861 177.584 -0.014 0.000 1.557 406 A CA 0.012 52.032 52.037 -0.028 0.000 1.254 406 A CB -0.444 18.541 19.000 -0.024 0.000 1.114 406 A HN 0.435 nan 8.150 nan 0.000 0.553 407 Q N 3.783 123.583 119.800 0.001 0.000 2.347 407 Q HA 0.323 4.663 4.340 -0.000 0.000 0.265 407 Q C -2.778 173.233 176.000 0.018 0.000 1.024 407 Q CA -2.111 53.699 55.803 0.011 0.000 0.731 407 Q CB 1.760 30.510 28.738 0.020 0.000 1.245 407 Q HN 0.408 nan 8.270 nan 0.000 0.472 408 P HA -0.144 nan 4.420 nan 0.000 0.264 408 P C 0.761 178.073 177.300 0.019 0.000 1.139 408 P CA 2.086 65.194 63.100 0.015 0.000 0.754 408 P CB 0.247 31.953 31.700 0.011 0.000 0.737 409 G N 1.768 110.580 108.800 0.019 0.000 2.396 409 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 409 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 409 G C -0.117 174.799 174.900 0.026 0.000 1.069 409 G CA -0.167 44.946 45.100 0.021 0.000 0.633 409 G HN 0.635 nan 8.290 nan 0.000 0.517 410 Q N 2.679 122.497 119.800 0.031 0.000 2.307 410 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 410 Q C 0.340 176.362 176.000 0.036 0.000 0.998 410 Q CA 0.197 56.023 55.803 0.039 0.000 0.923 410 Q CB 0.229 28.998 28.738 0.052 0.000 1.196 410 Q HN 0.466 nan 8.270 nan 0.000 0.416 411 T N 1.200 115.775 114.554 0.035 0.000 2.903 411 T HA -0.053 4.297 4.350 -0.000 0.000 0.299 411 T C 0.610 175.323 174.700 0.021 0.000 1.041 411 T CA 0.126 62.243 62.100 0.028 0.000 1.138 411 T CB 0.277 69.162 68.868 0.029 0.000 1.040 411 T HN 0.525 nan 8.240 nan 0.000 0.524 412 S N 3.889 119.593 115.700 0.007 0.000 2.481 412 S HA 0.146 4.616 4.470 -0.000 0.000 0.282 412 S C -1.310 173.248 174.600 -0.070 0.000 1.243 412 S CA -1.660 56.529 58.200 -0.018 0.000 1.078 412 S CB 0.420 63.607 63.200 -0.022 0.000 0.916 412 S HN 0.422 nan 8.310 nan 0.000 0.495 413 P HA -0.051 nan 4.420 nan 0.000 0.222 413 P C 1.310 178.209 177.300 -0.669 0.000 1.147 413 P CA 0.316 63.257 63.100 -0.264 0.000 0.790 413 P CB 0.139 31.810 31.700 -0.049 0.000 0.780 414 L N -1.218 119.702 121.223 -0.505 0.000 2.109 414 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 414 L C 1.824 178.416 176.870 -0.463 0.000 1.086 414 L CA 1.793 56.285 54.840 -0.580 0.000 0.760 414 L CB -0.962 40.887 42.059 -0.350 0.000 0.910 414 L HN -0.131 nan 8.230 nan 0.000 0.437 415 L N -0.809 120.278 121.223 -0.227 0.000 2.341 415 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 415 L C 2.418 179.276 176.870 -0.019 0.000 1.115 415 L CA 1.133 55.947 54.840 -0.043 0.000 0.820 415 L CB -1.280 40.793 42.059 0.023 0.000 0.944 415 L HN 0.465 nan 8.230 nan 0.000 0.452 416 Q N -1.417 118.333 119.800 -0.084 0.000 2.083 416 Q HA -0.217 4.123 4.340 -0.000 0.000 0.198 416 Q C 2.102 178.082 176.000 -0.033 0.000 0.969 416 Q CA 1.388 57.165 55.803 -0.043 0.000 0.838 416 Q CB -0.288 28.423 28.738 -0.045 0.000 0.900 416 Q HN 0.407 nan 8.270 nan 0.000 0.436 417 Y N 1.002 121.123 120.300 -0.298 0.000 2.049 417 Y HA -0.233 4.317 4.550 0.000 0.000 0.277 417 Y C 1.698 177.580 175.900 -0.030 0.000 1.143 417 Y CA 1.497 59.449 58.100 -0.247 0.000 1.115 417 Y CB -0.737 37.400 38.460 -0.537 0.000 0.975 417 Y HN 0.039 nan 8.280 nan 0.000 0.487 418 F N 0.307 120.135 119.950 -0.203 0.000 2.500 418 F HA -0.222 4.305 4.527 -0.000 0.000 0.294 418 F C 2.175 177.805 175.800 -0.284 0.000 1.101 418 F CA 0.235 58.047 58.000 -0.313 0.000 1.484 418 F CB -0.319 38.569 39.000 -0.186 0.000 1.110 418 F HN 0.337 nan 8.300 nan 0.000 0.603 419 G N 0.485 109.273 108.800 -0.019 0.000 2.497 419 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.210 419 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.210 419 G C 1.500 176.355 174.900 -0.075 0.000 1.177 419 G CA 0.244 45.322 45.100 -0.037 0.000 0.822 419 G HN 0.242 nan 8.290 nan 0.000 0.550 420 I N 1.353 121.873 120.570 -0.083 0.000 2.118 420 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 420 I C 2.776 178.815 176.117 -0.130 0.000 1.070 420 I CA 1.207 62.458 61.300 -0.081 0.000 1.327 420 I CB -0.657 37.311 38.000 -0.052 0.000 1.034 420 I HN 0.126 nan 8.210 nan 0.000 0.405 421 L N 0.271 121.359 121.223 -0.224 0.000 2.012 421 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 421 L C 2.670 179.428 176.870 -0.187 0.000 1.073 421 L CA 1.333 56.036 54.840 -0.228 0.000 0.748 421 L CB -0.934 40.929 42.059 -0.327 0.000 0.891 421 L HN 0.280 nan 8.230 nan 0.000 0.431 422 L N 0.234 121.335 121.223 -0.205 0.000 2.013 422 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 422 L C 1.901 178.711 176.870 -0.099 0.000 1.073 422 L CA 1.836 56.560 54.840 -0.192 0.000 0.753 422 L CB -0.488 41.446 42.059 -0.207 0.000 0.890 422 L HN 0.338 nan 8.230 nan 0.000 0.432 423 D N -1.523 118.834 120.400 -0.072 0.000 2.363 423 D HA -0.129 4.510 4.640 -0.000 0.000 0.220 423 D C 2.139 178.412 176.300 -0.045 0.000 0.994 423 D CA 0.402 54.379 54.000 -0.038 0.000 0.890 423 D CB 0.282 41.068 40.800 -0.023 0.000 0.906 423 D HN 0.324 nan 8.370 nan 0.000 0.530 424 Q N -0.860 118.898 119.800 -0.070 0.000 2.324 424 Q HA 0.255 4.595 4.340 -0.000 0.000 0.207 424 Q C 1.046 177.007 176.000 -0.064 0.000 0.928 424 Q CA 0.734 56.497 55.803 -0.067 0.000 0.890 424 Q CB 1.105 29.791 28.738 -0.086 0.000 1.001 424 Q HN 0.297 nan 8.270 nan 0.000 0.517 425 G N 0.178 108.932 108.800 -0.078 0.000 2.553 425 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.106 425 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.106 425 G C -1.548 173.299 174.900 -0.088 0.000 1.126 425 G CA -0.696 44.364 45.100 -0.066 0.000 1.075 425 G HN 0.109 nan 8.290 nan 0.000 0.472 426 Q N 0.188 119.940 119.800 -0.079 0.000 2.299 426 Q HA 0.628 4.968 4.340 -0.000 0.000 0.246 426 Q C -0.962 174.963 176.000 -0.125 0.000 0.935 426 Q CA -0.394 55.353 55.803 -0.093 0.000 0.887 426 Q CB 1.162 29.864 28.738 -0.060 0.000 1.223 426 Q HN 0.382 nan 8.270 nan 0.000 0.439 427 L N 3.705 124.829 121.223 -0.166 0.000 2.322 427 L HA 0.278 4.618 4.340 -0.000 0.000 0.279 427 L C 0.154 176.956 176.870 -0.114 0.000 1.036 427 L CA -0.618 54.108 54.840 -0.190 0.000 0.807 427 L CB 1.239 43.095 42.059 -0.338 0.000 1.226 427 L HN 0.747 nan 8.230 nan 0.000 0.433 428 N N 2.007 120.674 118.700 -0.055 0.000 2.371 428 N HA -0.017 4.723 4.740 -0.000 0.000 0.243 428 N C 0.653 176.171 175.510 0.013 0.000 1.287 428 N CA -0.376 52.672 53.050 -0.004 0.000 0.911 428 N CB 0.542 39.050 38.487 0.036 0.000 1.142 428 N HN 0.467 nan 8.380 nan 0.000 0.451 429 K N -0.021 120.399 120.400 0.033 0.000 2.066 429 K HA -0.320 4.000 4.320 -0.000 0.000 0.221 429 K C 1.950 178.595 176.600 0.075 0.000 1.056 429 K CA 2.229 58.544 56.287 0.046 0.000 0.950 429 K CB -0.590 31.949 32.500 0.064 0.000 0.726 429 K HN 0.635 nan 8.250 nan 0.000 0.456 430 Y N 0.760 121.058 120.300 -0.004 0.000 2.133 430 Y HA -0.164 4.386 4.550 -0.000 0.000 0.287 430 Y C 2.115 178.028 175.900 0.021 0.000 1.134 430 Y CA 1.965 60.077 58.100 0.021 0.000 1.133 430 Y CB -0.121 38.368 38.460 0.048 0.000 0.987 430 Y HN 0.195 nan 8.280 nan 0.000 0.502 431 E N -0.525 119.805 120.200 0.217 0.000 2.219 431 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 431 E C 1.990 178.377 176.600 -0.355 0.000 0.998 431 E CA 1.437 57.875 56.400 0.064 0.000 0.818 431 E CB -0.155 29.593 29.700 0.081 0.000 0.741 431 E HN 0.337 nan 8.360 nan 0.000 0.477 432 S N -0.289 115.256 115.700 -0.259 0.000 2.558 432 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 432 S C 1.142 175.596 174.600 -0.242 0.000 0.975 432 S CA -0.114 57.898 58.200 -0.314 0.000 0.912 432 S CB 0.218 63.299 63.200 -0.198 0.000 0.776 432 S HN 0.144 nan 8.310 nan 0.000 0.526 433 L N 1.511 122.601 121.223 -0.222 0.000 2.354 433 L HA 0.289 4.629 4.340 -0.000 0.000 0.212 433 L C 1.671 178.424 176.870 -0.195 0.000 1.091 433 L CA 1.425 56.155 54.840 -0.183 0.000 0.828 433 L CB -0.377 41.581 42.059 -0.168 0.000 0.973 433 L HN 0.093 nan 8.230 nan 0.000 0.461 434 E N -0.910 119.144 120.200 -0.244 0.000 2.400 434 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 434 E C 2.075 178.707 176.600 0.053 0.000 1.012 434 E CA 0.147 56.502 56.400 -0.076 0.000 0.875 434 E CB 0.279 29.964 29.700 -0.025 0.000 0.859 434 E HN 0.391 nan 8.360 nan 0.000 0.498 435 L N 0.350 121.391 121.223 -0.304 0.000 2.007 435 L HA -0.112 4.227 4.340 -0.000 0.000 0.205 435 L C 2.263 179.021 176.870 -0.187 0.000 1.073 435 L CA 1.167 55.706 54.840 -0.501 0.000 0.744 435 L CB -0.331 41.041 42.059 -1.146 0.000 0.898 435 L HN 0.146 nan 8.230 nan 0.000 0.435 436 C N 0.019 119.210 119.300 -0.182 0.000 2.418 436 C HA -0.211 4.249 4.460 -0.000 0.000 0.280 436 C C 2.827 177.851 174.990 0.057 0.000 1.223 436 C CA 1.123 60.163 59.018 0.037 0.000 1.736 436 C CB -1.051 26.696 27.740 0.010 0.000 2.056 436 C HN 0.536 nan 8.230 nan 0.000 0.459 437 R N 0.542 121.043 120.500 0.001 0.000 2.224 437 R HA -0.242 4.098 4.340 -0.000 0.000 0.255 437 R C -0.707 175.614 176.300 0.035 0.000 1.130 437 R CA 2.796 58.901 56.100 0.008 0.000 0.957 437 R CB -1.672 28.620 30.300 -0.013 0.000 0.907 437 R HN 0.446 nan 8.270 nan 0.000 0.446 438 P HA -0.040 nan 4.420 nan 0.000 0.218 438 P C 1.478 178.824 177.300 0.077 0.000 1.152 438 P CA 0.791 63.931 63.100 0.066 0.000 0.826 438 P CB -0.003 31.748 31.700 0.085 0.000 0.790 439 V N 0.059 120.042 119.914 0.116 0.000 2.255 439 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 439 V C 2.457 178.589 176.094 0.064 0.000 1.051 439 V CA 1.814 64.191 62.300 0.129 0.000 1.018 439 V CB -1.291 30.690 31.823 0.263 0.000 0.641 439 V HN 0.048 nan 8.190 nan 0.000 0.445 440 L N -0.947 120.310 121.223 0.057 0.000 2.240 440 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 440 L C 2.563 179.443 176.870 0.017 0.000 1.106 440 L CA 1.047 55.900 54.840 0.022 0.000 0.793 440 L CB -0.597 41.469 42.059 0.013 0.000 0.927 440 L HN 0.350 nan 8.230 nan 0.000 0.446 441 Q N -0.134 119.682 119.800 0.027 0.000 2.152 441 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 441 Q C 2.246 178.257 176.000 0.019 0.000 0.985 441 Q CA 1.672 57.488 55.803 0.021 0.000 0.863 441 Q CB -0.036 28.719 28.738 0.028 0.000 0.904 441 Q HN 0.515 nan 8.270 nan 0.000 0.422 442 Q N -1.445 118.370 119.800 0.024 0.000 2.187 442 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 442 Q C 0.551 176.554 176.000 0.005 0.000 0.957 442 Q CA 0.782 56.595 55.803 0.017 0.000 0.857 442 Q CB 0.458 29.210 28.738 0.024 0.000 0.929 442 Q HN 0.541 nan 8.270 nan 0.000 0.453 443 G N 0.986 109.787 108.800 0.002 0.000 2.167 443 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.194 443 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.194 443 G C -0.746 174.140 174.900 -0.023 0.000 1.027 443 G CA -0.248 44.846 45.100 -0.010 0.000 0.717 443 G HN 0.071 nan 8.290 nan 0.000 0.501 444 R N -0.042 120.441 120.500 -0.028 0.000 2.255 444 R HA 0.589 4.928 4.340 -0.000 0.000 0.326 444 R C 1.257 177.503 176.300 -0.091 0.000 0.986 444 R CA -0.143 55.922 56.100 -0.059 0.000 0.847 444 R CB 1.201 31.462 30.300 -0.066 0.000 1.111 444 R HN 0.496 nan 8.270 nan 0.000 0.452 445 K N 1.933 122.274 120.400 -0.099 0.000 2.308 445 K HA -0.018 4.302 4.320 -0.000 0.000 0.197 445 K C 1.447 177.943 176.600 -0.173 0.000 1.049 445 K CA 0.123 56.341 56.287 -0.115 0.000 0.991 445 K CB 0.197 32.649 32.500 -0.080 0.000 0.836 445 K HN 0.483 nan 8.250 nan 0.000 0.500 446 Q N 0.897 120.598 119.800 -0.165 0.000 2.118 446 Q HA -0.233 4.107 4.340 -0.000 0.000 0.211 446 Q C 1.754 177.566 176.000 -0.314 0.000 0.998 446 Q CA 1.899 57.588 55.803 -0.190 0.000 0.872 446 Q CB -0.060 28.590 28.738 -0.148 0.000 0.925 446 Q HN 0.442 nan 8.270 nan 0.000 0.414 447 L N 0.168 121.114 121.223 -0.462 0.000 2.145 447 L HA -0.058 4.282 4.340 -0.000 0.000 0.201 447 L C 2.466 178.585 176.870 -1.252 0.000 1.075 447 L CA 1.088 55.391 54.840 -0.896 0.000 0.773 447 L CB -0.650 40.816 42.059 -0.989 0.000 0.936 447 L HN 0.415 nan 8.230 nan 0.000 0.451 448 L N -0.542 120.169 121.223 -0.853 0.000 1.991 448 L HA -0.301 4.039 4.340 -0.000 0.000 0.221 448 L C 2.198 178.934 176.870 -0.223 0.000 1.079 448 L CA 2.108 56.728 54.840 -0.366 0.000 0.778 448 L CB -0.797 41.202 42.059 -0.101 0.000 0.893 448 L HN 0.338 nan 8.230 nan 0.000 0.437 449 E N 0.059 120.127 120.200 -0.220 0.000 2.035 449 E HA -0.317 4.033 4.350 -0.000 0.000 0.204 449 E C 2.188 178.707 176.600 -0.135 0.000 1.025 449 E CA 1.868 58.187 56.400 -0.136 0.000 0.835 449 E CB -0.398 29.224 29.700 -0.129 0.000 0.764 449 E HN 0.474 nan 8.360 nan 0.000 0.457 450 K N 0.448 120.707 120.400 -0.235 0.000 2.001 450 K HA -0.224 4.096 4.320 -0.000 0.000 0.223 450 K C 2.006 178.577 176.600 -0.047 0.000 1.055 450 K CA 2.107 58.283 56.287 -0.185 0.000 0.965 450 K CB -0.334 31.988 32.500 -0.297 0.000 0.730 450 K HN 0.265 nan 8.250 nan 0.000 0.449 451 W N 0.719 121.992 121.300 -0.044 0.000 2.305 451 W HA -0.226 4.434 4.660 -0.000 0.000 0.308 451 W C 2.301 178.790 176.519 -0.050 0.000 1.226 451 W CA 0.733 58.046 57.345 -0.054 0.000 1.253 451 W CB -1.321 28.095 29.460 -0.073 0.000 1.146 451 W HN 0.169 nan 8.180 nan 0.000 0.507 452 L N 0.429 121.757 121.223 0.175 0.000 1.994 452 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 452 L C 2.616 179.515 176.870 0.049 0.000 1.071 452 L CA 1.805 56.698 54.840 0.088 0.000 0.745 452 L CB -0.968 41.121 42.059 0.050 0.000 0.892 452 L HN -0.151 nan 8.230 nan 0.000 0.431 453 K N -0.097 120.318 120.400 0.025 0.000 2.228 453 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 453 K C 1.182 177.795 176.600 0.022 0.000 1.045 453 K CA 1.771 58.065 56.287 0.012 0.000 0.931 453 K CB -0.067 32.429 32.500 -0.006 0.000 0.727 453 K HN 0.532 nan 8.250 nan 0.000 0.458 454 E N -0.017 120.208 120.200 0.042 0.000 2.465 454 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 454 E C -0.483 176.138 176.600 0.034 0.000 1.028 454 E CA -0.043 56.381 56.400 0.040 0.000 0.899 454 E CB 0.378 30.111 29.700 0.055 0.000 1.032 454 E HN 0.127 nan 8.360 nan 0.000 0.468 455 D N 1.199 121.619 120.400 0.033 0.000 3.070 455 D HA -0.211 4.429 4.640 -0.000 0.000 0.220 455 D C 0.769 177.072 176.300 0.004 0.000 1.176 455 D CA 0.970 54.981 54.000 0.017 0.000 0.924 455 D CB -0.778 40.026 40.800 0.006 0.000 1.124 455 D HN 0.357 nan 8.370 nan 0.000 0.411 456 K N -0.151 120.260 120.400 0.019 0.000 2.519 456 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 456 K C 1.047 177.596 176.600 -0.086 0.000 1.041 456 K CA 0.639 56.907 56.287 -0.032 0.000 0.954 456 K CB 0.483 32.976 32.500 -0.012 0.000 0.774 456 K HN 0.345 nan 8.250 nan 0.000 0.480 457 L N 1.160 122.358 121.223 -0.042 0.000 2.362 457 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 457 L C -0.281 176.566 176.870 -0.039 0.000 0.998 457 L CA -0.696 54.104 54.840 -0.067 0.000 0.820 457 L CB 2.177 44.222 42.059 -0.023 0.000 1.270 457 L HN 0.016 nan 8.230 nan 0.000 0.415 458 E N 2.596 122.767 120.200 -0.049 0.000 2.081 458 E HA 0.294 4.644 4.350 -0.000 0.000 0.281 458 E C -0.704 175.887 176.600 -0.015 0.000 0.986 458 E CA -0.690 55.697 56.400 -0.023 0.000 0.796 458 E CB 0.993 30.680 29.700 -0.021 0.000 1.085 458 E HN 0.630 nan 8.360 nan 0.000 0.398 459 C N 3.202 122.503 119.300 0.001 0.000 2.633 459 C HA 0.478 4.938 4.460 -0.000 0.000 0.345 459 C C 0.553 175.557 174.990 0.022 0.000 1.384 459 C CA -0.491 58.532 59.018 0.008 0.000 2.418 459 C CB 0.289 28.043 27.740 0.022 0.000 2.425 459 C HN 0.884 nan 8.230 nan 0.000 0.705 460 S N -1.086 114.632 115.700 0.030 0.000 2.880 460 S HA 0.355 4.825 4.470 -0.000 0.000 0.308 460 S C 0.229 174.888 174.600 0.099 0.000 1.195 460 S CA -0.635 57.597 58.200 0.053 0.000 0.866 460 S CB 1.215 64.438 63.200 0.039 0.000 1.254 460 S HN 0.790 nan 8.310 nan 0.000 0.571 461 E N 0.318 120.593 120.200 0.125 0.000 2.276 461 E HA 0.034 4.383 4.350 -0.000 0.000 0.193 461 E C 1.213 177.893 176.600 0.133 0.000 0.983 461 E CA 0.301 56.844 56.400 0.238 0.000 0.861 461 E CB 0.060 29.877 29.700 0.195 0.000 0.817 461 E HN 0.566 nan 8.360 nan 0.000 0.485 462 E N 0.873 121.107 120.200 0.057 0.000 1.992 462 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 462 E C 1.912 178.476 176.600 -0.060 0.000 1.007 462 E CA 0.873 57.278 56.400 0.010 0.000 0.857 462 E CB -0.327 29.380 29.700 0.012 0.000 0.796 462 E HN 0.037 nan 8.360 nan 0.000 0.486 463 L N 0.701 121.886 121.223 -0.062 0.000 2.151 463 L HA -0.262 4.078 4.340 -0.000 0.000 0.219 463 L C 1.930 178.672 176.870 -0.213 0.000 1.083 463 L CA 2.485 57.265 54.840 -0.099 0.000 0.782 463 L CB -1.200 40.817 42.059 -0.069 0.000 0.891 463 L HN 0.319 nan 8.230 nan 0.000 0.439 464 G N -1.381 107.236 108.800 -0.306 0.000 2.604 464 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 464 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 464 G C 1.204 175.605 174.900 -0.832 0.000 1.265 464 G CA 0.801 45.337 45.100 -0.940 0.000 0.804 464 G HN 0.438 nan 8.290 nan 0.000 0.579 465 D N 0.011 120.178 120.400 -0.388 0.000 2.271 465 D HA -0.070 4.570 4.640 -0.000 0.000 0.207 465 D C 2.237 178.461 176.300 -0.126 0.000 0.983 465 D CA 0.387 54.310 54.000 -0.127 0.000 0.878 465 D CB -0.090 40.726 40.800 0.027 0.000 0.920 465 D HN 0.211 nan 8.370 nan 0.000 0.479 466 L N -0.158 120.975 121.223 -0.150 0.000 1.972 466 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 466 L C 2.319 179.126 176.870 -0.106 0.000 1.125 466 L CA 0.746 55.527 54.840 -0.098 0.000 0.784 466 L CB -0.692 41.320 42.059 -0.078 0.000 0.902 466 L HN -0.167 nan 8.230 nan 0.000 0.444 467 V N 0.443 120.285 119.914 -0.121 0.000 2.708 467 V HA -0.364 3.756 4.120 -0.000 0.000 0.264 467 V C 2.594 178.629 176.094 -0.098 0.000 1.124 467 V CA 1.410 63.650 62.300 -0.099 0.000 1.138 467 V CB -0.934 30.826 31.823 -0.106 0.000 0.706 467 V HN 0.409 nan 8.190 nan 0.000 0.493 468 K N 0.766 121.088 120.400 -0.131 0.000 2.025 468 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 468 K C 2.492 179.069 176.600 -0.038 0.000 1.049 468 K CA 1.732 57.969 56.287 -0.083 0.000 0.933 468 K CB -0.829 31.621 32.500 -0.084 0.000 0.714 468 K HN 0.725 nan 8.250 nan 0.000 0.438 469 S N 0.048 115.727 115.700 -0.035 0.000 2.462 469 S HA -0.108 4.362 4.470 -0.000 0.000 0.243 469 S C 2.041 176.631 174.600 -0.017 0.000 1.003 469 S CA 1.306 59.495 58.200 -0.018 0.000 0.970 469 S CB -0.473 62.717 63.200 -0.015 0.000 0.762 469 S HN -0.022 nan 8.310 nan 0.000 0.510 470 V N 1.064 120.963 119.914 -0.025 0.000 2.339 470 V HA 0.257 4.376 4.120 -0.000 0.000 0.234 470 V C 0.509 176.591 176.094 -0.020 0.000 1.053 470 V CA 1.223 63.510 62.300 -0.023 0.000 1.042 470 V CB -0.451 31.355 31.823 -0.029 0.000 0.678 470 V HN 0.570 nan 8.190 nan 0.000 0.475 471 D N -1.959 118.427 120.400 -0.024 0.000 2.990 471 D HA 0.355 4.995 4.640 -0.000 0.000 0.227 471 D C -2.259 174.033 176.300 -0.013 0.000 1.249 471 D CA -1.346 52.644 54.000 -0.016 0.000 0.891 471 D CB 2.681 43.469 40.800 -0.019 0.000 1.647 471 D HN -0.058 nan 8.370 nan 0.000 0.530 472 P HA -0.104 nan 4.420 nan 0.000 0.208 472 P C 1.127 178.440 177.300 0.021 0.000 1.200 472 P CA 1.586 64.697 63.100 0.018 0.000 0.924 472 P CB -0.128 31.590 31.700 0.030 0.000 0.774 473 T N 0.474 115.039 114.554 0.019 0.000 2.795 473 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 473 T C 1.633 176.340 174.700 0.012 0.000 1.056 473 T CA 1.010 63.121 62.100 0.019 0.000 1.141 473 T CB -0.824 68.049 68.868 0.009 0.000 0.840 473 T HN -0.031 nan 8.240 nan 0.000 0.493 474 L N 1.099 122.321 121.223 -0.003 0.000 2.049 474 L HA 0.196 4.536 4.340 -0.000 0.000 0.203 474 L C 2.809 179.670 176.870 -0.015 0.000 1.074 474 L CA 2.117 56.949 54.840 -0.013 0.000 0.749 474 L CB -1.654 40.387 42.059 -0.029 0.000 0.907 474 L HN 0.318 nan 8.230 nan 0.000 0.439 475 A N 0.272 123.071 122.820 -0.035 0.000 1.908 475 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 475 A C 2.344 179.937 177.584 0.014 0.000 1.181 475 A CA 1.979 53.959 52.037 -0.094 0.000 0.627 475 A CB -0.940 17.965 19.000 -0.159 0.000 0.818 475 A HN 0.581 nan 8.150 nan 0.000 0.445 476 L N 0.149 121.431 121.223 0.100 0.000 2.013 476 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 476 L C 2.514 179.464 176.870 0.133 0.000 1.073 476 L CA 2.563 57.505 54.840 0.169 0.000 0.753 476 L CB -0.454 41.664 42.059 0.099 0.000 0.890 476 L HN 0.422 nan 8.230 nan 0.000 0.432 477 S N -0.196 115.546 115.700 0.070 0.000 2.359 477 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 477 S C 1.886 176.524 174.600 0.063 0.000 1.035 477 S CA 1.557 59.789 58.200 0.053 0.000 1.018 477 S CB -0.927 62.289 63.200 0.027 0.000 0.876 477 S HN 0.415 nan 8.310 nan 0.000 0.448 478 V N 0.374 120.316 119.914 0.046 0.000 2.490 478 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 478 V C 1.960 178.113 176.094 0.098 0.000 1.061 478 V CA 1.554 63.873 62.300 0.032 0.000 1.064 478 V CB -0.938 30.862 31.823 -0.039 0.000 0.670 478 V HN 0.530 nan 8.190 nan 0.000 0.461 479 Y N -0.672 119.631 120.300 0.005 0.000 2.263 479 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 479 Y C 2.404 178.306 175.900 0.003 0.000 1.130 479 Y CA 1.067 59.169 58.100 0.004 0.000 1.179 479 Y CB 0.273 38.735 38.460 0.004 0.000 0.998 479 Y HN 0.205 nan 8.280 nan 0.000 0.532 480 L N -0.125 121.195 121.223 0.161 0.000 2.044 480 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 480 L C 2.419 179.325 176.870 0.061 0.000 1.075 480 L CA 1.009 55.895 54.840 0.075 0.000 0.747 480 L CB -0.237 41.855 42.059 0.054 0.000 0.903 480 L HN 0.091 nan 8.230 nan 0.000 0.435 481 R N 0.289 120.826 120.500 0.062 0.000 2.139 481 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 481 R C 2.081 178.409 176.300 0.046 0.000 1.145 481 R CA 1.405 57.531 56.100 0.043 0.000 0.976 481 R CB -0.981 29.341 30.300 0.036 0.000 0.866 481 R HN 0.514 nan 8.270 nan 0.000 0.449 482 A N 1.023 123.885 122.820 0.070 0.000 1.970 482 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 482 A C 0.439 178.056 177.584 0.055 0.000 1.170 482 A CA 0.432 52.511 52.037 0.070 0.000 0.645 482 A CB -0.250 18.817 19.000 0.112 0.000 0.816 482 A HN 0.463 nan 8.150 nan 0.000 0.447 483 N N -1.370 117.359 118.700 0.048 0.000 2.695 483 N HA -0.120 4.620 4.740 -0.000 0.000 0.281 483 N C -0.544 174.968 175.510 0.003 0.000 1.648 483 N CA 0.866 53.926 53.050 0.017 0.000 1.250 483 N CB -1.295 37.198 38.487 0.011 0.000 0.876 483 N HN 1.190 nan 8.380 nan 0.000 0.473 484 V N 1.813 121.704 119.914 -0.039 0.000 3.155 484 V HA 0.933 5.053 4.120 -0.000 0.000 0.313 484 V C -1.727 174.318 176.094 -0.082 0.000 1.162 484 V CA -1.253 61.004 62.300 -0.071 0.000 1.048 484 V CB 1.486 33.217 31.823 -0.153 0.000 1.092 484 V HN 0.624 nan 8.190 nan 0.000 0.447 485 P HA 0.253 nan 4.420 nan 0.000 0.277 485 P C 0.369 177.623 177.300 -0.077 0.000 1.271 485 P CA -0.467 62.596 63.100 -0.061 0.000 0.795 485 P CB 0.427 32.099 31.700 -0.046 0.000 1.101 486 N N -0.266 118.400 118.700 -0.057 0.000 2.735 486 N HA -0.080 4.659 4.740 -0.000 0.000 0.200 486 N C -0.087 175.386 175.510 -0.061 0.000 1.383 486 N CA 0.545 53.562 53.050 -0.055 0.000 0.939 486 N CB 0.013 38.477 38.487 -0.037 0.000 1.074 486 N HN 0.303 nan 8.380 nan 0.000 0.449 487 K N 0.000 120.355 120.400 -0.075 0.000 2.780 487 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 487 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 487 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 487 K HN 0.000 nan 8.250 nan 0.000 0.543