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 2rka_1_A DATA FIRST_RESID 4 DATA SEQUENCE QLHNGLDFSA KVIQGSLDSL PQEVRKFVEG NAQLCQPEYI HICDGSEEEY DATA SEQUENCE GRLLAHMQEE GVIRKLKKYD NCWLALTDPR DVARIESKTV IITQEQRDTV DATA SEQUENCE PIPKSGQSQL GRWMSEEDFE KAFNARFPGC MKGRTMYVIP FSMGPLGSPL DATA SEQUENCE AKIGIELTDS PYVVASMRIM TRMGTSVLEA LGDGEFIKCL HSVGCPLPLK DATA SEQUENCE KPLVNNWACN PELTLIAHLP DRREIISFGS GYGGNSLLGK KCFALRIASR DATA SEQUENCE LAKEEGWLAE HMLILGITNP EGKKKYLAAA FPSACGKTNL AMMNPTLPGW DATA SEQUENCE KVECVGDDIA WMKFDAQGNL RAINPENGFF GVAPGTSVKT NPNAIKTIQK DATA SEQUENCE NTIFTNVAET SDGGVYWEGI DEPLAPGVTI TSWKNKEWRP QDEEPCAHPN DATA SEQUENCE SRFCTPASQC PIIDPAWESP EGVPIEGIIF GGRRPAGVPL VYEALSWQHG DATA SEQUENCE VFVGAAMRSE AXXXXXXXXK VIMHDPFAMR PFFGYNFGKY LAHWLSMAHR DATA SEQUENCE PAAKLPKIFH VNWFRKDKNG KFLWPGFGEN SRVLEWMFGR IEGEDSAKLT DATA SEQUENCE PIGYVPKEDA LNLKGLGDVN VEELFGISKE FWEKEVEEID KYLEDQVNAD DATA SEQUENCE LPYEIERELR ALKQRISQM 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.963 176.000 -0.062 0.000 1.003 4 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 4 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 5 L N -0.152 120.997 121.223 -0.124 0.000 2.416 5 L HA 0.215 4.546 4.340 -0.015 0.000 0.216 5 L C 0.921 177.498 176.870 -0.488 0.000 1.098 5 L CA 0.464 55.119 54.840 -0.308 0.000 0.840 5 L CB 0.031 41.851 42.059 -0.397 0.000 0.981 5 L HN 0.618 nan 8.230 nan 0.000 0.462 6 H N -1.333 117.737 119.070 -0.000 0.000 4.439 6 H HA 0.368 4.915 4.556 -0.015 0.000 0.333 6 H C 0.102 175.422 175.328 -0.012 0.000 1.354 6 H CA -0.444 55.600 56.048 -0.007 0.000 0.910 6 H CB 0.448 30.205 29.762 -0.008 0.000 1.131 6 H HN -0.069 nan 8.280 nan 0.000 0.641 7 N N -0.069 118.717 118.700 0.143 0.000 2.142 7 N HA 0.085 4.816 4.740 -0.015 0.000 0.233 7 N C 1.130 176.634 175.510 -0.009 0.000 1.335 7 N CA 0.326 53.398 53.050 0.038 0.000 0.837 7 N CB 1.752 40.245 38.487 0.011 0.000 1.238 7 N HN 0.468 nan 8.380 nan 0.000 0.501 8 G N 0.382 109.197 108.800 0.025 0.000 2.744 8 G HA2 0.094 4.045 3.960 -0.015 0.000 0.211 8 G HA3 0.094 4.045 3.960 -0.015 0.000 0.211 8 G C 1.314 176.231 174.900 0.030 0.000 1.146 8 G CA 0.147 45.242 45.100 -0.009 0.000 0.787 8 G HN 0.104 nan 8.290 nan 0.000 0.534 9 L N -0.114 121.155 121.223 0.077 0.000 2.556 9 L HA 0.263 4.594 4.340 -0.015 0.000 0.226 9 L C 0.238 177.232 176.870 0.208 0.000 1.089 9 L CA -0.104 54.832 54.840 0.160 0.000 0.864 9 L CB 0.413 42.544 42.059 0.120 0.000 1.067 9 L HN -0.021 nan 8.230 nan 0.000 0.477 10 D N -0.219 120.245 120.400 0.107 0.000 2.347 10 D HA 0.110 4.741 4.640 -0.015 0.000 0.235 10 D C 0.198 176.538 176.300 0.067 0.000 1.149 10 D CA -0.187 53.879 54.000 0.110 0.000 0.850 10 D CB 0.758 41.588 40.800 0.050 0.000 1.061 10 D HN -0.029 nan 8.370 nan 0.000 0.487 11 F N 1.870 121.830 119.950 0.016 0.000 2.692 11 F HA 0.060 4.579 4.527 -0.015 0.000 0.303 11 F C 2.271 178.081 175.800 0.017 0.000 1.114 11 F CA -0.195 57.814 58.000 0.015 0.000 1.361 11 F CB 0.392 39.398 39.000 0.010 0.000 1.063 11 F HN 0.307 nan 8.300 nan 0.000 0.550 12 S N 0.490 116.263 115.700 0.121 0.000 2.374 12 S HA -0.289 4.172 4.470 -0.015 0.000 0.227 12 S C 2.443 177.074 174.600 0.052 0.000 1.037 12 S CA 1.379 59.625 58.200 0.077 0.000 1.024 12 S CB -0.420 62.809 63.200 0.048 0.000 0.861 12 S HN 0.464 nan 8.310 nan 0.000 0.456 13 A N 0.945 123.776 122.820 0.019 0.000 2.070 13 A HA -0.068 4.244 4.320 -0.015 0.000 0.220 13 A C 1.886 179.499 177.584 0.049 0.000 1.159 13 A CA 1.243 53.287 52.037 0.011 0.000 0.656 13 A CB -0.246 18.739 19.000 -0.025 0.000 0.800 13 A HN 0.458 nan 8.150 nan 0.000 0.453 14 K N -0.467 119.984 120.400 0.084 0.000 2.374 14 K HA 0.211 4.522 4.320 -0.015 0.000 0.196 14 K C -0.498 176.218 176.600 0.193 0.000 1.023 14 K CA -0.163 56.232 56.287 0.180 0.000 1.103 14 K CB 0.654 33.273 32.500 0.197 0.000 0.848 14 K HN 0.246 nan 8.250 nan 0.000 0.528 15 V N 3.515 123.495 119.914 0.111 0.000 2.439 15 V HA 0.031 4.142 4.120 -0.015 0.000 0.271 15 V C 1.202 177.286 176.094 -0.017 0.000 1.040 15 V CA 0.128 62.460 62.300 0.054 0.000 1.002 15 V CB 0.309 32.153 31.823 0.036 0.000 1.000 15 V HN 0.266 nan 8.190 nan 0.000 0.477 16 I N 1.445 121.974 120.570 -0.069 0.000 3.783 16 I HA 0.371 4.532 4.170 -0.015 0.000 0.310 16 I C 0.669 176.671 176.117 -0.193 0.000 1.274 16 I CA 0.421 61.625 61.300 -0.160 0.000 1.294 16 I CB 0.282 38.108 38.000 -0.289 0.000 1.051 16 I HN 0.622 nan 8.210 nan 0.000 0.435 17 Q N 1.359 121.012 119.800 -0.245 0.000 2.284 17 Q HA 0.530 4.861 4.340 -0.015 0.000 0.269 17 Q C -0.153 175.726 176.000 -0.202 0.000 1.026 17 Q CA 0.097 55.710 55.803 -0.316 0.000 0.831 17 Q CB 2.167 30.477 28.738 -0.713 0.000 1.322 17 Q HN 0.503 nan 8.270 nan 0.000 0.419 18 G N 1.735 110.459 108.800 -0.126 0.000 2.568 18 G HA2 -0.138 3.814 3.960 -0.015 0.000 0.222 18 G HA3 -0.138 3.814 3.960 -0.015 0.000 0.222 18 G C -0.884 173.992 174.900 -0.041 0.000 1.321 18 G CA -0.208 44.850 45.100 -0.070 0.000 0.893 18 G HN 1.000 nan 8.290 nan 0.000 0.569 19 S N -1.541 114.147 115.700 -0.020 0.000 2.562 19 S HA 0.536 4.997 4.470 -0.015 0.000 0.274 19 S C 1.054 175.659 174.600 0.008 0.000 1.160 19 S CA 0.237 58.435 58.200 -0.004 0.000 0.933 19 S CB 1.155 64.353 63.200 -0.004 0.000 1.100 19 S HN 1.101 nan 8.310 nan 0.000 0.468 20 L N 2.711 123.947 121.223 0.022 0.000 2.131 20 L HA -0.032 4.299 4.340 -0.015 0.000 0.210 20 L C 1.634 178.521 176.870 0.027 0.000 1.092 20 L CA 1.093 55.951 54.840 0.031 0.000 0.759 20 L CB -0.355 41.735 42.059 0.051 0.000 0.903 20 L HN 0.602 nan 8.230 nan 0.000 0.435 21 D N -0.328 120.086 120.400 0.024 0.000 2.221 21 D HA -0.157 4.474 4.640 -0.015 0.000 0.204 21 D C 2.372 178.681 176.300 0.015 0.000 0.982 21 D CA 1.615 55.628 54.000 0.021 0.000 0.857 21 D CB -0.071 40.739 40.800 0.017 0.000 0.934 21 D HN 0.381 nan 8.370 nan 0.000 0.475 22 S N -0.436 115.270 115.700 0.010 0.000 2.470 22 S HA 0.027 4.488 4.470 -0.015 0.000 0.225 22 S C 1.091 175.693 174.600 0.004 0.000 1.006 22 S CA -0.190 58.013 58.200 0.005 0.000 0.934 22 S CB -0.339 62.861 63.200 -0.000 0.000 0.778 22 S HN 0.117 nan 8.310 nan 0.000 0.517 23 L N 2.360 123.587 121.223 0.006 0.000 2.483 23 L HA 0.300 4.631 4.340 -0.015 0.000 0.275 23 L C -2.237 174.639 176.870 0.009 0.000 1.220 23 L CA -1.899 52.941 54.840 0.001 0.000 0.833 23 L CB -0.437 41.625 42.059 0.005 0.000 1.102 23 L HN 0.055 nan 8.230 nan 0.000 0.490 24 P HA -0.013 nan 4.420 nan 0.000 0.269 24 P C 0.201 177.532 177.300 0.052 0.000 1.215 24 P CA -0.246 62.868 63.100 0.024 0.000 0.780 24 P CB 0.540 32.252 31.700 0.021 0.000 0.898 25 Q N 1.118 120.955 119.800 0.062 0.000 2.047 25 Q HA -0.294 4.037 4.340 -0.015 0.000 0.211 25 Q C 1.508 177.576 176.000 0.112 0.000 1.005 25 Q CA 1.836 57.683 55.803 0.073 0.000 0.866 25 Q CB -0.140 28.635 28.738 0.062 0.000 0.938 25 Q HN 0.393 nan 8.270 nan 0.000 0.414 26 E N -0.515 119.779 120.200 0.156 0.000 2.204 26 E HA -0.120 4.221 4.350 -0.015 0.000 0.194 26 E C 2.073 178.896 176.600 0.371 0.000 0.989 26 E CA 0.906 57.453 56.400 0.244 0.000 0.824 26 E CB -0.057 29.800 29.700 0.262 0.000 0.756 26 E HN 0.282 nan 8.360 nan 0.000 0.477 27 V N 1.107 121.164 119.914 0.238 0.000 2.379 27 V HA -0.198 3.913 4.120 -0.015 0.000 0.245 27 V C 2.581 178.770 176.094 0.157 0.000 1.044 27 V CA 1.767 64.126 62.300 0.098 0.000 1.036 27 V CB -0.514 31.206 31.823 -0.170 0.000 0.664 27 V HN 0.170 nan 8.190 nan 0.000 0.453 28 R N 0.551 121.115 120.500 0.106 0.000 2.083 28 R HA -0.197 4.134 4.340 -0.015 0.000 0.237 28 R C 2.397 178.757 176.300 0.100 0.000 1.137 28 R CA 1.809 57.958 56.100 0.082 0.000 0.951 28 R CB -0.220 30.117 30.300 0.063 0.000 0.851 28 R HN 0.451 nan 8.270 nan 0.000 0.434 29 K N -0.434 120.049 120.400 0.138 0.000 2.063 29 K HA -0.199 4.112 4.320 -0.015 0.000 0.208 29 K C 1.959 178.668 176.600 0.182 0.000 1.048 29 K CA 1.669 58.039 56.287 0.138 0.000 0.928 29 K CB -0.342 32.242 32.500 0.139 0.000 0.713 29 K HN 0.164 nan 8.250 nan 0.000 0.442 30 F N 1.591 121.603 119.950 0.103 0.000 2.113 30 F HA -0.190 4.328 4.527 -0.015 0.000 0.297 30 F C 1.938 177.771 175.800 0.056 0.000 1.103 30 F CA 1.055 59.125 58.000 0.116 0.000 1.248 30 F CB -0.499 38.656 39.000 0.259 0.000 0.999 30 F HN -0.289 nan 8.300 nan 0.000 0.475 31 V N 0.399 120.243 119.914 -0.117 0.000 2.261 31 V HA -0.301 3.810 4.120 -0.015 0.000 0.246 31 V C 2.420 178.359 176.094 -0.259 0.000 1.047 31 V CA 2.375 64.522 62.300 -0.256 0.000 1.015 31 V CB -0.795 30.966 31.823 -0.102 0.000 0.642 31 V HN 0.346 nan 8.190 nan 0.000 0.446 32 E N -0.000 120.107 120.200 -0.155 0.000 2.072 32 E HA -0.141 4.200 4.350 -0.015 0.000 0.191 32 E C 2.298 178.764 176.600 -0.223 0.000 0.985 32 E CA 1.186 57.467 56.400 -0.199 0.000 0.801 32 E CB -0.500 29.182 29.700 -0.029 0.000 0.750 32 E HN 0.593 nan 8.360 nan 0.000 0.452 33 G N 0.882 109.620 108.800 -0.103 0.000 2.440 33 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.218 33 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.218 33 G C 1.487 176.325 174.900 -0.102 0.000 1.154 33 G CA 0.742 45.808 45.100 -0.057 0.000 0.767 33 G HN 0.181 nan 8.290 nan 0.000 0.552 34 N N 0.925 119.517 118.700 -0.179 0.000 2.354 34 N HA 0.009 4.741 4.740 -0.015 0.000 0.179 34 N C 2.488 177.861 175.510 -0.229 0.000 1.021 34 N CA 0.899 53.840 53.050 -0.182 0.000 0.887 34 N CB -0.135 38.186 38.487 -0.278 0.000 0.974 34 N HN 0.313 nan 8.380 nan 0.000 0.437 35 A N 1.337 123.912 122.820 -0.408 0.000 1.902 35 A HA -0.166 4.145 4.320 -0.015 0.000 0.217 35 A C 2.154 179.404 177.584 -0.557 0.000 1.181 35 A CA 1.176 52.811 52.037 -0.670 0.000 0.623 35 A CB -0.501 17.692 19.000 -1.345 0.000 0.818 35 A HN 0.293 nan 8.150 nan 0.000 0.443 36 Q N -1.069 118.497 119.800 -0.391 0.000 2.124 36 Q HA -0.148 4.183 4.340 -0.015 0.000 0.202 36 Q C 2.079 178.105 176.000 0.043 0.000 0.977 36 Q CA 1.563 57.372 55.803 0.010 0.000 0.850 36 Q CB -0.314 28.467 28.738 0.071 0.000 0.901 36 Q HN 0.637 nan 8.270 nan 0.000 0.429 37 L N -0.489 120.733 121.223 -0.002 0.000 2.023 37 L HA -0.093 4.239 4.340 -0.015 0.000 0.205 37 L C 1.907 178.797 176.870 0.033 0.000 1.073 37 L CA 1.661 56.523 54.840 0.035 0.000 0.745 37 L CB -0.344 41.753 42.059 0.063 0.000 0.900 37 L HN 0.223 nan 8.230 nan 0.000 0.435 38 C N -0.279 119.032 119.300 0.018 0.000 2.514 38 C HA 0.140 4.591 4.460 -0.015 0.000 0.271 38 C C 0.791 175.800 174.990 0.031 0.000 1.399 38 C CA -0.411 58.632 59.018 0.041 0.000 1.765 38 C CB -0.741 27.033 27.740 0.057 0.000 1.893 38 C HN 0.681 nan 8.230 nan 0.000 0.531 39 Q N -0.629 119.198 119.800 0.046 0.000 2.460 39 Q HA -0.148 4.183 4.340 -0.015 0.000 0.311 39 Q C -2.382 173.662 176.000 0.073 0.000 1.396 39 Q CA 0.715 56.581 55.803 0.105 0.000 0.838 39 Q CB -1.721 27.062 28.738 0.075 0.000 1.140 39 Q HN 0.467 nan 8.270 nan 0.000 0.415 40 P HA 0.002 nan 4.420 nan 0.000 0.272 40 P C 0.707 178.021 177.300 0.022 0.000 1.223 40 P CA 0.060 63.173 63.100 0.022 0.000 0.784 40 P CB 0.763 32.464 31.700 0.002 0.000 0.923 41 E N 1.090 121.222 120.200 -0.113 0.000 2.107 41 E HA -0.124 4.217 4.350 -0.015 0.000 0.191 41 E C -0.272 176.113 176.600 -0.359 0.000 0.982 41 E CA 1.113 57.316 56.400 -0.328 0.000 0.809 41 E CB 0.054 29.405 29.700 -0.583 0.000 0.756 41 E HN 0.425 nan 8.360 nan 0.000 0.459 42 Y N -0.865 119.441 120.300 0.011 0.000 2.576 42 Y HA 0.488 5.029 4.550 -0.015 0.000 0.346 42 Y C -0.398 175.482 175.900 -0.034 0.000 1.018 42 Y CA -1.111 56.984 58.100 -0.008 0.000 1.050 42 Y CB 1.528 39.957 38.460 -0.051 0.000 1.280 42 Y HN -0.144 nan 8.280 nan 0.000 0.474 43 I N 1.721 122.397 120.570 0.176 0.000 2.418 43 I HA 0.274 4.435 4.170 -0.015 0.000 0.287 43 I C -1.104 175.040 176.117 0.045 0.000 1.008 43 I CA -0.579 60.760 61.300 0.064 0.000 1.104 43 I CB 1.693 39.734 38.000 0.069 0.000 1.264 43 I HN 0.649 nan 8.210 nan 0.000 0.438 44 H N 6.850 125.853 119.070 -0.111 0.000 2.685 44 H HA 0.533 5.080 4.556 -0.014 0.000 0.307 44 H C -0.915 174.439 175.328 0.042 0.000 1.017 44 H CA -0.583 55.432 56.048 -0.055 0.000 1.237 44 H CB 0.954 30.644 29.762 -0.121 0.000 1.409 44 H HN 0.488 nan 8.280 nan 0.000 0.488 45 I N 6.017 126.598 120.570 0.018 0.000 2.322 45 I HA 0.066 4.227 4.170 -0.015 0.000 0.292 45 I C 0.138 176.328 176.117 0.122 0.000 1.060 45 I CA -0.429 60.920 61.300 0.082 0.000 1.309 45 I CB 0.304 38.311 38.000 0.012 0.000 1.415 45 I HN 0.621 nan 8.210 nan 0.000 0.492 46 C N 5.198 124.670 119.300 0.286 0.000 2.653 46 C HA 0.029 4.480 4.460 -0.015 0.000 0.421 46 C C 1.532 176.608 174.990 0.142 0.000 1.334 46 C CA -0.395 58.797 59.018 0.291 0.000 1.885 46 C CB -0.241 27.648 27.740 0.248 0.000 2.645 46 C HN 0.822 nan 8.230 nan 0.000 0.601 47 D N 0.042 120.515 120.400 0.122 0.000 2.379 47 D HA 0.160 4.791 4.640 -0.015 0.000 0.208 47 D C 1.480 177.815 176.300 0.058 0.000 1.065 47 D CA 0.672 54.712 54.000 0.066 0.000 0.848 47 D CB -0.286 40.539 40.800 0.041 0.000 0.949 47 D HN 0.937 nan 8.370 nan 0.000 0.509 48 G N 0.622 109.464 108.800 0.070 0.000 2.155 48 G HA2 -0.306 3.645 3.960 -0.015 0.000 0.257 48 G HA3 -0.306 3.645 3.960 -0.015 0.000 0.257 48 G C 0.443 175.354 174.900 0.019 0.000 0.983 48 G CA 0.703 45.820 45.100 0.029 0.000 0.676 48 G HN 0.870 nan 8.290 nan 0.000 0.528 49 S N -0.651 115.079 115.700 0.050 0.000 2.593 49 S HA 0.513 4.975 4.470 -0.015 0.000 0.269 49 S C 1.203 175.852 174.600 0.080 0.000 1.334 49 S CA 0.662 58.893 58.200 0.052 0.000 1.015 49 S CB 1.869 65.103 63.200 0.057 0.000 0.912 49 S HN 0.442 nan 8.310 nan 0.000 0.541 50 E N 0.795 121.044 120.200 0.082 0.000 2.110 50 E HA -0.182 4.160 4.350 -0.015 0.000 0.193 50 E C 1.835 178.527 176.600 0.154 0.000 0.988 50 E CA 1.900 58.383 56.400 0.137 0.000 0.804 50 E CB -0.394 29.373 29.700 0.112 0.000 0.745 50 E HN 0.860 nan 8.360 nan 0.000 0.458 51 E N 0.246 120.510 120.200 0.106 0.000 2.058 51 E HA -0.279 4.062 4.350 -0.015 0.000 0.194 51 E C 2.040 178.699 176.600 0.098 0.000 0.997 51 E CA 1.438 57.892 56.400 0.089 0.000 0.801 51 E CB -0.206 29.534 29.700 0.066 0.000 0.746 51 E HN 0.453 nan 8.360 nan 0.000 0.450 52 E N -0.614 119.657 120.200 0.117 0.000 2.085 52 E HA -0.267 4.074 4.350 -0.015 0.000 0.194 52 E C 2.026 178.700 176.600 0.124 0.000 0.994 52 E CA 1.392 57.875 56.400 0.140 0.000 0.801 52 E CB -0.314 29.493 29.700 0.177 0.000 0.743 52 E HN 0.369 nan 8.360 nan 0.000 0.453 53 Y N 0.667 120.960 120.300 -0.012 0.000 2.163 53 Y HA -0.042 4.499 4.550 -0.015 0.000 0.288 53 Y C 2.169 178.023 175.900 -0.076 0.000 1.136 53 Y CA 1.940 60.003 58.100 -0.062 0.000 1.147 53 Y CB -0.868 37.566 38.460 -0.043 0.000 0.987 53 Y HN 0.107 nan 8.280 nan 0.000 0.509 54 G N 0.583 109.354 108.800 -0.047 0.000 2.446 54 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.217 54 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.217 54 G C 1.812 176.644 174.900 -0.112 0.000 1.168 54 G CA 0.862 45.898 45.100 -0.106 0.000 0.771 54 G HN 0.231 nan 8.290 nan 0.000 0.551 55 R N -0.209 120.268 120.500 -0.037 0.000 2.081 55 R HA 0.054 4.385 4.340 -0.015 0.000 0.235 55 R C 2.599 178.874 176.300 -0.041 0.000 1.131 55 R CA 0.709 56.801 56.100 -0.014 0.000 0.960 55 R CB -1.200 29.116 30.300 0.026 0.000 0.856 55 R HN 0.414 nan 8.270 nan 0.000 0.436 56 L N 0.833 122.004 121.223 -0.087 0.000 2.017 56 L HA -0.141 4.190 4.340 -0.015 0.000 0.208 56 L C 2.384 179.126 176.870 -0.213 0.000 1.073 56 L CA 1.364 56.133 54.840 -0.118 0.000 0.745 56 L CB -0.330 41.621 42.059 -0.179 0.000 0.894 56 L HN 0.081 nan 8.230 nan 0.000 0.432 57 L N -1.268 119.689 121.223 -0.444 0.000 2.046 57 L HA -0.201 4.130 4.340 -0.015 0.000 0.208 57 L C 2.662 179.211 176.870 -0.535 0.000 1.077 57 L CA 1.186 55.571 54.840 -0.759 0.000 0.747 57 L CB -0.757 40.478 42.059 -1.374 0.000 0.896 57 L HN 0.325 nan 8.230 nan 0.000 0.432 58 A N -1.204 121.458 122.820 -0.263 0.000 1.933 58 A HA -0.277 4.034 4.320 -0.015 0.000 0.218 58 A C 2.259 179.862 177.584 0.032 0.000 1.175 58 A CA 1.666 53.684 52.037 -0.031 0.000 0.628 58 A CB -0.931 18.097 19.000 0.046 0.000 0.814 58 A HN 0.545 nan 8.150 nan 0.000 0.444 59 H N -0.758 118.269 119.070 -0.072 0.000 2.321 59 H HA -0.068 4.480 4.556 -0.015 0.000 0.300 59 H C 2.048 177.364 175.328 -0.020 0.000 1.087 59 H CA 1.847 57.879 56.048 -0.027 0.000 1.319 59 H CB -0.143 29.608 29.762 -0.018 0.000 1.379 59 H HN 0.456 nan 8.280 nan 0.000 0.501 60 M N 0.446 119.931 119.600 -0.192 0.000 2.108 60 M HA -0.217 4.254 4.480 -0.015 0.000 0.261 60 M C 2.644 178.890 176.300 -0.089 0.000 1.066 60 M CA 1.640 56.822 55.300 -0.195 0.000 1.107 60 M CB -0.276 32.244 32.600 -0.132 0.000 1.356 60 M HN 0.397 nan 8.290 nan 0.000 0.406 61 Q N 0.769 120.552 119.800 -0.029 0.000 2.050 61 Q HA -0.220 4.111 4.340 -0.015 0.000 0.202 61 Q C 1.608 177.643 176.000 0.058 0.000 0.980 61 Q CA 1.711 57.572 55.803 0.098 0.000 0.840 61 Q CB 0.009 28.888 28.738 0.235 0.000 0.898 61 Q HN 0.541 nan 8.270 nan 0.000 0.424 62 E N -0.073 120.142 120.200 0.026 0.000 2.204 62 E HA -0.166 4.175 4.350 -0.015 0.000 0.195 62 E C 1.523 178.116 176.600 -0.011 0.000 0.990 62 E CA 0.891 57.309 56.400 0.030 0.000 0.821 62 E CB 0.132 29.874 29.700 0.069 0.000 0.750 62 E HN 0.409 nan 8.360 nan 0.000 0.477 63 E N -0.784 119.361 120.200 -0.091 0.000 2.474 63 E HA 0.034 4.375 4.350 -0.015 0.000 0.194 63 E C 0.944 177.528 176.600 -0.026 0.000 1.041 63 E CA 0.407 56.751 56.400 -0.092 0.000 0.874 63 E CB 0.821 30.388 29.700 -0.221 0.000 0.914 63 E HN 0.350 nan 8.360 nan 0.000 0.498 64 G N 1.201 110.006 108.800 0.008 0.000 2.143 64 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.249 64 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.249 64 G C 1.036 175.979 174.900 0.072 0.000 0.981 64 G CA 0.466 45.595 45.100 0.048 0.000 0.665 64 G HN 0.231 nan 8.290 nan 0.000 0.528 65 V N -0.617 119.329 119.914 0.054 0.000 2.719 65 V HA 0.387 4.498 4.120 -0.015 0.000 0.252 65 V C 1.344 177.545 176.094 0.178 0.000 1.065 65 V CA 1.916 64.275 62.300 0.098 0.000 1.086 65 V CB 0.033 31.873 31.823 0.029 0.000 0.700 65 V HN 0.530 nan 8.190 nan 0.000 0.467 66 I N -1.137 119.535 120.570 0.170 0.000 2.894 66 I HA 0.481 4.642 4.170 -0.015 0.000 0.302 66 I C -0.579 175.715 176.117 0.294 0.000 1.188 66 I CA -0.720 60.735 61.300 0.259 0.000 1.014 66 I CB 2.434 40.583 38.000 0.248 0.000 1.242 66 I HN -0.033 nan 8.210 nan 0.000 0.430 67 R N 4.169 124.872 120.500 0.339 0.000 2.637 67 R HA 0.432 4.763 4.340 -0.015 0.000 0.291 67 R C -0.992 175.491 176.300 0.306 0.000 0.963 67 R CA -1.003 55.264 56.100 0.279 0.000 0.901 67 R CB 2.074 32.479 30.300 0.174 0.000 1.160 67 R HN 0.416 nan 8.270 nan 0.000 0.457 68 K N 2.908 123.371 120.400 0.106 0.000 2.322 68 K HA 0.176 4.487 4.320 -0.015 0.000 0.283 68 K C -0.606 175.862 176.600 -0.220 0.000 1.042 68 K CA -0.227 55.833 56.287 -0.378 0.000 0.958 68 K CB 0.563 32.709 32.500 -0.590 0.000 0.984 68 K HN 0.438 nan 8.250 nan 0.000 0.473 69 L N 6.900 127.980 121.223 -0.237 0.000 2.282 69 L HA 0.156 4.487 4.340 -0.015 0.000 0.287 69 L C 1.303 178.035 176.870 -0.229 0.000 1.075 69 L CA -0.242 54.515 54.840 -0.139 0.000 0.839 69 L CB 0.636 42.718 42.059 0.038 0.000 1.219 69 L HN 0.722 nan 8.230 nan 0.000 0.434 70 K N 1.829 122.091 120.400 -0.231 0.000 2.360 70 K HA -0.185 4.127 4.320 -0.015 0.000 0.201 70 K C 1.669 178.111 176.600 -0.264 0.000 1.046 70 K CA 1.014 57.171 56.287 -0.217 0.000 0.945 70 K CB 0.036 32.440 32.500 -0.160 0.000 0.750 70 K HN 0.391 nan 8.250 nan 0.000 0.464 71 K N 0.021 120.150 120.400 -0.451 0.000 2.217 71 K HA -0.043 4.268 4.320 -0.015 0.000 0.202 71 K C -0.315 175.981 176.600 -0.507 0.000 1.051 71 K CA 0.710 56.634 56.287 -0.605 0.000 0.952 71 K CB 0.148 32.064 32.500 -0.974 0.000 0.736 71 K HN 0.104 nan 8.250 nan 0.000 0.453 72 Y N -0.160 120.107 120.300 -0.055 0.000 2.631 72 Y HA 0.232 4.773 4.550 -0.015 0.000 0.328 72 Y C -0.374 175.505 175.900 -0.035 0.000 1.118 72 Y CA -2.400 55.685 58.100 -0.023 0.000 1.206 72 Y CB 0.460 38.935 38.460 0.025 0.000 1.337 72 Y HN -0.140 nan 8.280 nan 0.000 0.515 73 D N 1.471 121.985 120.400 0.189 0.000 2.365 73 D HA 0.045 4.676 4.640 -0.015 0.000 0.237 73 D C 0.144 176.507 176.300 0.105 0.000 1.190 73 D CA 0.329 54.392 54.000 0.104 0.000 0.867 73 D CB -0.387 40.472 40.800 0.099 0.000 1.050 73 D HN 0.676 nan 8.370 nan 0.000 0.491 74 N N 3.076 121.798 118.700 0.038 0.000 2.738 74 N HA -0.208 4.523 4.740 -0.015 0.000 0.249 74 N C -1.212 174.338 175.510 0.068 0.000 1.047 74 N CA 0.102 53.196 53.050 0.073 0.000 0.707 74 N CB -1.135 37.492 38.487 0.235 0.000 0.937 74 N HN 0.297 nan 8.380 nan 0.000 0.545 75 C N 0.495 119.712 119.300 -0.137 0.000 2.493 75 C HA 0.731 5.182 4.460 -0.015 0.000 0.326 75 C C -0.186 174.654 174.990 -0.250 0.000 1.200 75 C CA -0.497 58.564 59.018 0.071 0.000 1.739 75 C CB 0.575 28.558 27.740 0.404 0.000 2.300 75 C HN 0.497 nan 8.230 nan 0.000 0.500 76 W N 1.736 123.237 121.300 0.336 0.000 3.033 76 W HA 0.700 5.350 4.660 -0.016 0.000 0.336 76 W C -0.888 175.852 176.519 0.367 0.000 1.173 76 W CA -0.682 56.825 57.345 0.270 0.000 1.185 76 W CB 1.130 30.693 29.460 0.170 0.000 1.425 76 W HN 0.365 nan 8.180 nan 0.000 0.536 77 L N 2.622 124.162 121.223 0.529 0.000 2.381 77 L HA 0.914 5.245 4.340 -0.015 0.000 0.274 77 L C -0.791 176.313 176.870 0.391 0.000 0.988 77 L CA -0.725 54.381 54.840 0.444 0.000 0.824 77 L CB 1.365 43.615 42.059 0.317 0.000 1.263 77 L HN 0.513 nan 8.230 nan 0.000 0.410 78 A N 6.056 129.109 122.820 0.388 0.000 2.318 78 A HA 0.816 5.127 4.320 -0.015 0.000 0.324 78 A C -1.309 176.389 177.584 0.190 0.000 1.170 78 A CA -0.535 51.695 52.037 0.322 0.000 0.810 78 A CB 0.786 20.043 19.000 0.428 0.000 1.198 78 A HN 0.713 nan 8.150 nan 0.000 0.484 79 L N 2.593 123.898 121.223 0.137 0.000 2.333 79 L HA 0.539 4.870 4.340 -0.015 0.000 0.280 79 L C 0.670 177.484 176.870 -0.094 0.000 1.004 79 L CA -0.626 54.261 54.840 0.079 0.000 0.820 79 L CB 2.094 44.224 42.059 0.118 0.000 1.247 79 L HN 0.899 nan 8.230 nan 0.000 0.416 80 T N -2.345 112.023 114.554 -0.310 0.000 2.927 80 T HA 0.214 4.555 4.350 -0.015 0.000 0.281 80 T C -0.073 174.422 174.700 -0.342 0.000 0.998 80 T CA -0.856 60.726 62.100 -0.863 0.000 1.019 80 T CB 1.724 69.729 68.868 -1.438 0.000 1.061 80 T HN 0.483 nan 8.240 nan 0.000 0.518 81 D N 2.200 122.426 120.400 -0.290 0.000 2.531 81 D HA 0.054 4.685 4.640 -0.015 0.000 0.239 81 D C -1.032 175.237 176.300 -0.051 0.000 1.144 81 D CA -1.716 52.269 54.000 -0.025 0.000 0.869 81 D CB 1.215 42.127 40.800 0.186 0.000 1.160 81 D HN 0.302 nan 8.370 nan 0.000 0.484 82 P HA -0.127 nan 4.420 nan 0.000 0.223 82 P C 0.908 178.240 177.300 0.052 0.000 1.144 82 P CA 0.894 64.060 63.100 0.111 0.000 0.783 82 P CB 0.257 31.998 31.700 0.069 0.000 0.771 83 R N -0.513 120.006 120.500 0.032 0.000 2.236 83 R HA 0.011 4.343 4.340 -0.015 0.000 0.208 83 R C 0.508 176.814 176.300 0.010 0.000 1.036 83 R CA 0.621 56.739 56.100 0.032 0.000 1.001 83 R CB -0.184 30.148 30.300 0.055 0.000 0.896 83 R HN 0.108 nan 8.270 nan 0.000 0.464 84 D N 0.269 120.663 120.400 -0.010 0.000 2.434 84 D HA 0.081 4.712 4.640 -0.015 0.000 0.275 84 D C 0.278 176.432 176.300 -0.243 0.000 1.172 84 D CA -0.345 53.663 54.000 0.014 0.000 0.916 84 D CB 1.243 42.226 40.800 0.304 0.000 1.041 84 D HN -0.032 nan 8.370 nan 0.000 0.501 85 V N 0.476 120.075 119.914 -0.524 0.000 3.382 85 V HA 0.850 4.961 4.120 -0.015 0.000 0.296 85 V C 0.343 175.505 176.094 -1.553 0.000 1.529 85 V CA 0.307 61.951 62.300 -1.094 0.000 1.048 85 V CB -0.206 31.015 31.823 -1.004 0.000 0.878 85 V HN 0.447 nan 8.190 nan 0.000 0.442 86 A N -0.092 122.127 122.820 -1.001 0.000 2.586 86 A HA 0.663 4.974 4.320 -0.015 0.000 0.291 86 A C -0.519 177.053 177.584 -0.020 0.000 1.062 86 A CA -0.928 50.852 52.037 -0.430 0.000 0.666 86 A CB 0.970 19.848 19.000 -0.203 0.000 1.281 86 A HN 0.202 nan 8.150 nan 0.000 0.421 87 R N 0.220 120.814 120.500 0.157 0.000 2.537 87 R HA 0.180 4.511 4.340 -0.015 0.000 0.281 87 R C -0.807 175.554 176.300 0.101 0.000 0.988 87 R CA 0.694 56.900 56.100 0.176 0.000 1.077 87 R CB -0.017 30.405 30.300 0.203 0.000 0.932 87 R HN 0.524 nan 8.270 nan 0.000 0.409 88 I N 3.149 123.785 120.570 0.110 0.000 2.390 88 I HA 0.031 4.192 4.170 -0.015 0.000 0.283 88 I C 1.301 177.468 176.117 0.083 0.000 1.016 88 I CA -0.138 61.210 61.300 0.080 0.000 1.151 88 I CB 1.601 39.650 38.000 0.082 0.000 1.293 88 I HN 0.742 nan 8.210 nan 0.000 0.458 89 E N 3.220 123.449 120.200 0.048 0.000 2.077 89 E HA -0.202 4.139 4.350 -0.015 0.000 0.193 89 E C 1.998 178.628 176.600 0.049 0.000 0.989 89 E CA 1.789 58.206 56.400 0.030 0.000 0.800 89 E CB 0.331 30.019 29.700 -0.020 0.000 0.746 89 E HN 0.770 nan 8.360 nan 0.000 0.452 90 S N 0.088 115.818 115.700 0.049 0.000 2.440 90 S HA -0.131 4.330 4.470 -0.015 0.000 0.238 90 S C 1.470 176.116 174.600 0.077 0.000 1.010 90 S CA 1.029 59.263 58.200 0.056 0.000 0.972 90 S CB -0.099 63.130 63.200 0.049 0.000 0.774 90 S HN 0.142 nan 8.310 nan 0.000 0.501 91 K N 0.968 121.425 120.400 0.095 0.000 2.455 91 K HA 0.246 4.557 4.320 -0.015 0.000 0.206 91 K C -0.671 176.018 176.600 0.149 0.000 1.027 91 K CA -0.033 56.326 56.287 0.120 0.000 1.113 91 K CB 1.001 33.576 32.500 0.126 0.000 0.850 91 K HN 0.195 nan 8.250 nan 0.000 0.503 92 T N 1.577 116.217 114.554 0.143 0.000 2.758 92 T HA 0.419 4.761 4.350 -0.015 0.000 0.285 92 T C -0.555 174.247 174.700 0.171 0.000 0.981 92 T CA -0.713 61.500 62.100 0.188 0.000 0.965 92 T CB 1.369 70.351 68.868 0.190 0.000 0.927 92 T HN 0.016 nan 8.240 nan 0.000 0.448 93 V N 1.303 121.343 119.914 0.211 0.000 3.007 93 V HA 0.771 4.882 4.120 -0.015 0.000 0.311 93 V C -1.109 175.099 176.094 0.189 0.000 1.120 93 V CA -1.227 61.162 62.300 0.149 0.000 0.980 93 V CB 1.928 33.797 31.823 0.078 0.000 1.033 93 V HN 0.823 nan 8.190 nan 0.000 0.429 94 I N 2.886 123.525 120.570 0.114 0.000 2.509 94 I HA 0.542 4.703 4.170 -0.015 0.000 0.293 94 I C -1.189 174.943 176.117 0.025 0.000 1.020 94 I CA -0.652 60.711 61.300 0.104 0.000 1.088 94 I CB 2.124 40.196 38.000 0.120 0.000 1.267 94 I HN 0.503 nan 8.210 nan 0.000 0.430 95 I N 5.312 125.852 120.570 -0.049 0.000 2.339 95 I HA 0.394 4.555 4.170 -0.015 0.000 0.290 95 I C 0.265 176.423 176.117 0.069 0.000 0.994 95 I CA 0.150 61.381 61.300 -0.115 0.000 1.191 95 I CB 1.638 39.492 38.000 -0.243 0.000 1.343 95 I HN 0.619 nan 8.210 nan 0.000 0.458 96 T N 0.662 115.388 114.554 0.286 0.000 2.883 96 T HA 0.367 4.708 4.350 -0.015 0.000 0.296 96 T C 0.507 175.462 174.700 0.425 0.000 1.117 96 T CA -0.730 61.556 62.100 0.310 0.000 1.006 96 T CB 1.611 70.642 68.868 0.272 0.000 1.191 96 T HN 0.497 nan 8.240 nan 0.000 0.508 97 Q N 0.073 120.013 119.800 0.235 0.000 2.061 97 Q HA -0.053 4.278 4.340 -0.015 0.000 0.204 97 Q C 0.146 176.287 176.000 0.235 0.000 0.984 97 Q CA 1.442 57.369 55.803 0.207 0.000 0.846 97 Q CB 0.167 28.965 28.738 0.099 0.000 0.902 97 Q HN 0.604 nan 8.270 nan 0.000 0.421 98 E N -0.266 119.989 120.200 0.092 0.000 2.183 98 E HA 0.018 4.359 4.350 -0.015 0.000 0.271 98 E C -0.226 176.096 176.600 -0.463 0.000 0.919 98 E CA -0.213 56.106 56.400 -0.134 0.000 0.781 98 E CB 1.543 31.170 29.700 -0.121 0.000 1.140 98 E HN 0.269 nan 8.360 nan 0.000 0.402 99 Q N 2.823 121.941 119.800 -1.137 0.000 2.135 99 Q HA -0.206 4.126 4.340 -0.015 0.000 0.204 99 Q C 1.864 177.462 176.000 -0.670 0.000 0.981 99 Q CA 1.563 56.353 55.803 -1.689 0.000 0.856 99 Q CB 0.124 27.889 28.738 -1.623 0.000 0.902 99 Q HN 0.401 nan 8.270 nan 0.000 0.425 100 R N -0.042 120.211 120.500 -0.412 0.000 2.189 100 R HA -0.124 4.207 4.340 -0.015 0.000 0.223 100 R C 0.993 177.219 176.300 -0.123 0.000 1.092 100 R CA 1.423 57.393 56.100 -0.217 0.000 0.989 100 R CB 0.133 30.335 30.300 -0.164 0.000 0.876 100 R HN 0.347 nan 8.270 nan 0.000 0.457 101 D N -0.975 119.359 120.400 -0.110 0.000 2.269 101 D HA -0.073 4.558 4.640 -0.015 0.000 0.208 101 D C 1.238 177.575 176.300 0.062 0.000 0.963 101 D CA 1.192 55.187 54.000 -0.008 0.000 0.864 101 D CB 0.204 41.006 40.800 0.003 0.000 0.936 101 D HN 0.202 nan 8.370 nan 0.000 0.505 102 T N -0.260 114.312 114.554 0.029 0.000 3.021 102 T HA 0.099 4.440 4.350 -0.015 0.000 0.245 102 T C 0.878 175.612 174.700 0.056 0.000 1.028 102 T CA 0.338 62.505 62.100 0.111 0.000 1.139 102 T CB 0.686 69.702 68.868 0.246 0.000 0.884 102 T HN 0.027 nan 8.240 nan 0.000 0.457 103 V N -0.835 119.071 119.914 -0.014 0.000 3.007 103 V HA 0.667 4.778 4.120 -0.015 0.000 0.311 103 V C -3.322 172.728 176.094 -0.074 0.000 1.120 103 V CA -3.288 58.992 62.300 -0.033 0.000 0.980 103 V CB 1.959 33.782 31.823 -0.000 0.000 1.033 103 V HN -0.145 nan 8.190 nan 0.000 0.429 104 P HA 0.313 nan 4.420 nan 0.000 0.271 104 P C -0.487 176.761 177.300 -0.087 0.000 1.218 104 P CA -0.215 62.834 63.100 -0.085 0.000 0.780 104 P CB 0.329 31.977 31.700 -0.086 0.000 0.901 105 I N 4.501 125.015 120.570 -0.093 0.000 2.421 105 I HA 0.124 4.285 4.170 -0.015 0.000 0.291 105 I C -1.869 174.203 176.117 -0.074 0.000 1.089 105 I CA -2.615 58.633 61.300 -0.087 0.000 1.354 105 I CB -0.160 37.786 38.000 -0.091 0.000 1.413 105 I HN 0.168 nan 8.210 nan 0.000 0.513 106 P HA 0.192 nan 4.420 nan 0.000 0.275 106 P C 0.350 177.615 177.300 -0.057 0.000 1.228 106 P CA -0.470 62.587 63.100 -0.072 0.000 0.786 106 P CB 1.291 32.953 31.700 -0.064 0.000 0.927 107 K N 1.119 121.482 120.400 -0.062 0.000 2.147 107 K HA -0.093 4.218 4.320 -0.015 0.000 0.205 107 K C 2.022 178.602 176.600 -0.034 0.000 1.049 107 K CA 2.037 58.296 56.287 -0.046 0.000 0.936 107 K CB -0.249 32.223 32.500 -0.046 0.000 0.722 107 K HN 0.547 nan 8.250 nan 0.000 0.446 108 S N -1.059 114.620 115.700 -0.035 0.000 2.489 108 S HA 0.055 4.516 4.470 -0.015 0.000 0.228 108 S C 1.566 176.158 174.600 -0.013 0.000 0.995 108 S CA 0.670 58.858 58.200 -0.021 0.000 0.934 108 S CB 0.266 63.455 63.200 -0.018 0.000 0.771 108 S HN 0.448 nan 8.310 nan 0.000 0.522 109 G N 0.215 109.006 108.800 -0.016 0.000 2.213 109 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.236 109 G HA3 -0.204 3.747 3.960 -0.015 0.000 0.236 109 G C -0.157 174.746 174.900 0.005 0.000 0.991 109 G CA 0.056 45.153 45.100 -0.005 0.000 0.629 109 G HN 0.588 nan 8.290 nan 0.000 0.517 110 Q N 0.662 120.463 119.800 0.002 0.000 2.327 110 Q HA 0.567 4.898 4.340 -0.015 0.000 0.270 110 Q C -0.642 175.359 176.000 0.003 0.000 1.022 110 Q CA -0.254 55.557 55.803 0.012 0.000 0.773 110 Q CB 2.008 30.757 28.738 0.019 0.000 1.251 110 Q HN 0.202 nan 8.270 nan 0.000 0.457 111 S N 1.959 117.664 115.700 0.008 0.000 2.513 111 S HA 0.107 4.569 4.470 -0.015 0.000 0.276 111 S C 0.539 175.146 174.600 0.012 0.000 1.254 111 S CA -0.145 58.053 58.200 -0.004 0.000 1.053 111 S CB 0.662 63.862 63.200 0.001 0.000 0.958 111 S HN 0.601 nan 8.310 nan 0.000 0.491 112 Q N 3.720 123.526 119.800 0.010 0.000 2.280 112 Q HA 0.285 4.617 4.340 -0.015 0.000 0.201 112 Q C 0.541 176.556 176.000 0.025 0.000 0.890 112 Q CA 0.211 56.034 55.803 0.033 0.000 0.947 112 Q CB 0.166 28.955 28.738 0.084 0.000 1.081 112 Q HN 0.670 nan 8.270 nan 0.000 0.502 113 L N -0.487 120.742 121.223 0.010 0.000 2.769 113 L HA 0.399 4.730 4.340 -0.015 0.000 0.240 113 L C 0.604 177.511 176.870 0.062 0.000 1.163 113 L CA -0.324 54.527 54.840 0.019 0.000 0.962 113 L CB 0.824 42.836 42.059 -0.078 0.000 1.258 113 L HN 0.175 nan 8.230 nan 0.000 0.513 114 G N 0.271 109.099 108.800 0.047 0.000 2.356 114 G HA2 0.149 4.100 3.960 -0.015 0.000 0.300 114 G HA3 0.149 4.100 3.960 -0.015 0.000 0.300 114 G C -1.769 173.180 174.900 0.082 0.000 1.331 114 G CA -0.898 44.240 45.100 0.063 0.000 0.905 114 G HN -0.047 nan 8.290 nan 0.000 0.587 115 R N -0.336 120.229 120.500 0.109 0.000 2.507 115 R HA 0.407 4.738 4.340 -0.015 0.000 0.298 115 R C -1.440 174.979 176.300 0.197 0.000 1.087 115 R CA -0.811 55.373 56.100 0.139 0.000 0.917 115 R CB 1.120 31.480 30.300 0.100 0.000 1.173 115 R HN 0.656 nan 8.270 nan 0.000 0.472 116 W N 6.564 127.888 121.300 0.040 0.000 2.316 116 W HA 0.395 5.045 4.660 -0.016 0.000 0.321 116 W C -0.996 175.557 176.519 0.056 0.000 1.203 116 W CA -0.639 56.731 57.345 0.043 0.000 1.214 116 W CB 1.020 30.500 29.460 0.032 0.000 1.169 116 W HN 0.463 nan 8.180 nan 0.000 0.561 117 M N 6.284 125.445 119.600 -0.732 0.000 2.395 117 M HA 0.341 4.812 4.480 -0.015 0.000 0.307 117 M C -0.023 175.472 176.300 -1.341 0.000 1.091 117 M CA -0.569 54.236 55.300 -0.824 0.000 0.919 117 M CB 1.545 33.974 32.600 -0.285 0.000 1.662 117 M HN 0.556 nan 8.290 nan 0.000 0.440 118 S N 2.109 117.045 115.700 -1.274 0.000 2.584 118 S HA 0.070 4.531 4.470 -0.015 0.000 0.270 118 S C 0.714 175.157 174.600 -0.263 0.000 1.346 118 S CA 0.010 57.759 58.200 -0.751 0.000 1.018 118 S CB 1.123 64.115 63.200 -0.346 0.000 0.899 118 S HN 0.943 nan 8.310 nan 0.000 0.542 119 E N 0.990 121.145 120.200 -0.075 0.000 2.110 119 E HA -0.184 4.157 4.350 -0.015 0.000 0.193 119 E C 1.867 178.495 176.600 0.045 0.000 0.988 119 E CA 1.525 57.939 56.400 0.023 0.000 0.804 119 E CB -0.075 29.651 29.700 0.043 0.000 0.745 119 E HN 0.805 nan 8.360 nan 0.000 0.458 120 E N 0.736 120.945 120.200 0.014 0.000 2.072 120 E HA -0.202 4.139 4.350 -0.015 0.000 0.191 120 E C 1.494 178.092 176.600 -0.003 0.000 0.985 120 E CA 1.099 57.505 56.400 0.010 0.000 0.801 120 E CB -0.453 29.256 29.700 0.015 0.000 0.750 120 E HN 0.315 nan 8.360 nan 0.000 0.452 121 D N 0.483 120.870 120.400 -0.022 0.000 2.117 121 D HA -0.104 4.527 4.640 -0.015 0.000 0.197 121 D C 1.682 177.993 176.300 0.018 0.000 0.987 121 D CA 0.690 54.677 54.000 -0.021 0.000 0.829 121 D CB -0.495 40.268 40.800 -0.062 0.000 0.961 121 D HN 0.159 nan 8.370 nan 0.000 0.460 122 F N 1.639 121.541 119.950 -0.080 0.000 2.146 122 F HA -0.113 4.405 4.527 -0.015 0.000 0.298 122 F C 2.271 178.090 175.800 0.032 0.000 1.096 122 F CA 1.417 59.400 58.000 -0.028 0.000 1.275 122 F CB -0.150 38.817 39.000 -0.055 0.000 1.008 122 F HN -0.127 nan 8.300 nan 0.000 0.480 123 E N 0.450 120.578 120.200 -0.119 0.000 2.085 123 E HA -0.245 4.096 4.350 -0.015 0.000 0.194 123 E C 2.150 178.675 176.600 -0.124 0.000 0.994 123 E CA 1.855 58.159 56.400 -0.159 0.000 0.801 123 E CB -0.153 29.518 29.700 -0.049 0.000 0.743 123 E HN 0.420 nan 8.360 nan 0.000 0.453 124 K N -0.100 120.244 120.400 -0.092 0.000 2.057 124 K HA -0.114 4.197 4.320 -0.015 0.000 0.207 124 K C 2.227 178.758 176.600 -0.115 0.000 1.049 124 K CA 1.055 57.297 56.287 -0.075 0.000 0.931 124 K CB -0.188 32.283 32.500 -0.048 0.000 0.714 124 K HN 0.194 nan 8.250 nan 0.000 0.440 125 A N 1.217 123.944 122.820 -0.155 0.000 1.877 125 A HA -0.183 4.128 4.320 -0.015 0.000 0.216 125 A C 2.011 179.443 177.584 -0.254 0.000 1.186 125 A CA 1.196 53.128 52.037 -0.175 0.000 0.620 125 A CB -0.730 18.207 19.000 -0.105 0.000 0.822 125 A HN 0.340 nan 8.150 nan 0.000 0.443 126 F N 1.621 121.225 119.950 -0.576 0.000 2.069 126 F HA -0.238 4.280 4.527 -0.015 0.000 0.298 126 F C 1.958 177.633 175.800 -0.208 0.000 1.113 126 F CA 2.219 59.950 58.000 -0.448 0.000 1.214 126 F CB -0.253 38.317 39.000 -0.717 0.000 0.978 126 F HN 0.221 nan 8.300 nan 0.000 0.474 127 N N 0.586 119.254 118.700 -0.054 0.000 2.364 127 N HA -0.112 4.619 4.740 -0.015 0.000 0.183 127 N C 1.606 177.008 175.510 -0.180 0.000 1.022 127 N CA 1.177 54.176 53.050 -0.085 0.000 0.883 127 N CB -0.627 37.856 38.487 -0.006 0.000 0.965 127 N HN 0.423 nan 8.380 nan 0.000 0.438 128 A N -0.146 122.541 122.820 -0.221 0.000 2.251 128 A HA 0.162 4.473 4.320 -0.015 0.000 0.209 128 A C 1.966 179.325 177.584 -0.375 0.000 1.187 128 A CA 0.330 52.229 52.037 -0.230 0.000 0.823 128 A CB 0.178 19.073 19.000 -0.175 0.000 0.846 128 A HN 0.158 nan 8.150 nan 0.000 0.486 129 R N -2.736 117.409 120.500 -0.592 0.000 2.610 129 R HA 0.305 4.636 4.340 -0.015 0.000 0.171 129 R C 1.269 176.971 176.300 -0.998 0.000 0.892 129 R CA 0.449 55.855 56.100 -1.158 0.000 1.086 129 R CB -0.195 28.940 30.300 -1.941 0.000 1.320 129 R HN 0.380 nan 8.270 nan 0.000 0.582 130 F N 1.943 121.421 119.950 -0.786 0.000 2.293 130 F HA 0.105 4.623 4.527 -0.015 0.000 0.297 130 F C -1.350 174.275 175.800 -0.293 0.000 1.089 130 F CA -0.229 57.459 58.000 -0.520 0.000 1.377 130 F CB -0.881 37.634 39.000 -0.809 0.000 1.051 130 F HN -0.178 nan 8.300 nan 0.000 0.511 131 P HA 0.080 nan 4.420 nan 0.000 0.258 131 P C 0.705 177.984 177.300 -0.036 0.000 1.187 131 P CA 1.479 64.544 63.100 -0.057 0.000 0.767 131 P CB 0.122 31.784 31.700 -0.064 0.000 0.770 132 G N 3.057 111.856 108.800 -0.001 0.000 2.168 132 G HA2 -0.395 3.556 3.960 -0.015 0.000 0.263 132 G HA3 -0.395 3.556 3.960 -0.015 0.000 0.263 132 G C 1.151 176.052 174.900 0.001 0.000 0.977 132 G CA 0.293 45.395 45.100 0.003 0.000 0.659 132 G HN 0.688 nan 8.290 nan 0.000 0.533 133 C N -1.182 118.125 119.300 0.012 0.000 2.419 133 C HA 0.427 4.878 4.460 -0.015 0.000 0.283 133 C C 2.344 177.327 174.990 -0.011 0.000 1.373 133 C CA 1.450 60.478 59.018 0.017 0.000 1.781 133 C CB -0.687 27.097 27.740 0.073 0.000 1.886 133 C HN 0.494 nan 8.230 nan 0.000 0.520 134 M N 0.063 119.664 119.600 0.002 0.000 2.404 134 M HA 0.216 4.687 4.480 -0.015 0.000 0.271 134 M C 0.400 176.688 176.300 -0.019 0.000 1.128 134 M CA -0.247 55.045 55.300 -0.013 0.000 0.982 134 M CB -0.094 32.506 32.600 0.001 0.000 1.445 134 M HN 0.046 nan 8.290 nan 0.000 0.495 135 K N 1.426 121.816 120.400 -0.018 0.000 2.530 135 K HA 0.075 4.386 4.320 -0.015 0.000 0.280 135 K C 1.153 177.728 176.600 -0.042 0.000 1.004 135 K CA 1.565 57.836 56.287 -0.027 0.000 1.071 135 K CB -0.091 32.396 32.500 -0.022 0.000 0.876 135 K HN 0.473 nan 8.250 nan 0.000 0.487 136 G N 3.143 111.904 108.800 -0.066 0.000 2.189 136 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.267 136 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.267 136 G C -0.039 174.824 174.900 -0.062 0.000 0.975 136 G CA 0.646 45.699 45.100 -0.077 0.000 0.644 136 G HN 0.596 nan 8.290 nan 0.000 0.537 137 R N -0.600 119.869 120.500 -0.052 0.000 2.902 137 R HA 0.622 4.953 4.340 -0.015 0.000 0.258 137 R C -0.542 175.744 176.300 -0.023 0.000 1.071 137 R CA -0.568 55.525 56.100 -0.012 0.000 1.024 137 R CB 1.055 31.356 30.300 0.001 0.000 1.184 137 R HN 0.104 nan 8.270 nan 0.000 0.492 138 T N 2.200 116.748 114.554 -0.011 0.000 2.817 138 T HA 0.198 4.539 4.350 -0.015 0.000 0.293 138 T C 0.066 174.628 174.700 -0.231 0.000 0.964 138 T CA -0.219 61.791 62.100 -0.150 0.000 1.085 138 T CB 0.592 69.221 68.868 -0.399 0.000 0.921 138 T HN 0.329 nan 8.240 nan 0.000 0.502 139 M N 5.037 124.536 119.600 -0.168 0.000 2.108 139 M HA 0.342 4.814 4.480 -0.015 0.000 0.347 139 M C -1.484 174.723 176.300 -0.156 0.000 1.326 139 M CA -0.555 54.686 55.300 -0.098 0.000 1.126 139 M CB 0.087 32.654 32.600 -0.056 0.000 1.606 139 M HN 0.566 nan 8.290 nan 0.000 0.462 140 Y N 3.744 124.090 120.300 0.078 0.000 2.304 140 Y HA 0.420 4.962 4.550 -0.015 0.000 0.328 140 Y C -0.061 175.900 175.900 0.101 0.000 1.123 140 Y CA -0.618 57.535 58.100 0.090 0.000 1.218 140 Y CB 1.120 39.592 38.460 0.021 0.000 1.207 140 Y HN 0.355 nan 8.280 nan 0.000 0.495 141 V N 5.798 125.871 119.914 0.266 0.000 2.334 141 V HA 0.311 4.423 4.120 -0.015 0.000 0.281 141 V C -0.220 176.007 176.094 0.222 0.000 1.016 141 V CA -0.758 61.660 62.300 0.197 0.000 0.832 141 V CB 0.632 32.526 31.823 0.119 0.000 0.999 141 V HN 0.573 nan 8.190 nan 0.000 0.439 142 I N 7.789 128.505 120.570 0.243 0.000 2.337 142 I HA 0.353 4.515 4.170 -0.015 0.000 0.285 142 I C -2.468 173.840 176.117 0.318 0.000 1.041 142 I CA -1.887 59.564 61.300 0.252 0.000 1.199 142 I CB 1.774 39.906 38.000 0.221 0.000 1.370 142 I HN 0.411 nan 8.210 nan 0.000 0.470 143 P HA 0.280 nan 4.420 nan 0.000 0.292 143 P C -1.027 176.388 177.300 0.191 0.000 1.326 143 P CA -0.205 62.965 63.100 0.117 0.000 0.787 143 P CB 0.273 31.989 31.700 0.025 0.000 0.903 144 F N 0.016 119.996 119.950 0.051 0.000 2.576 144 F HA 0.772 5.290 4.527 -0.014 0.000 0.313 144 F C -0.529 175.296 175.800 0.042 0.000 1.078 144 F CA -1.420 56.599 58.000 0.031 0.000 0.921 144 F CB 1.457 40.470 39.000 0.021 0.000 1.232 144 F HN 0.130 nan 8.300 nan 0.000 0.459 145 S N 3.644 119.406 115.700 0.103 0.000 2.451 145 S HA 0.616 5.077 4.470 -0.015 0.000 0.301 145 S C -0.544 174.070 174.600 0.023 0.000 1.116 145 S CA -0.812 57.395 58.200 0.012 0.000 1.093 145 S CB 0.527 63.717 63.200 -0.018 0.000 1.017 145 S HN 0.609 nan 8.310 nan 0.000 0.482 146 M N 4.414 123.963 119.600 -0.085 0.000 2.094 146 M HA 0.447 4.918 4.480 -0.015 0.000 0.348 146 M C 0.708 176.807 176.300 -0.335 0.000 1.267 146 M CA 0.113 55.230 55.300 -0.305 0.000 1.125 146 M CB -0.432 31.794 32.600 -0.623 0.000 1.527 146 M HN 1.010 nan 8.290 nan 0.000 0.447 147 G N 5.601 114.218 108.800 -0.304 0.000 2.629 147 G HA2 -0.036 3.915 3.960 -0.015 0.000 0.686 147 G HA3 -0.036 3.915 3.960 -0.015 0.000 0.686 147 G C -3.316 171.476 174.900 -0.179 0.000 1.232 147 G CA -1.443 43.510 45.100 -0.245 0.000 0.803 147 G HN 0.386 nan 8.290 nan 0.000 0.638 148 P HA 0.250 nan 4.420 nan 0.000 0.262 148 P C 0.521 177.738 177.300 -0.138 0.000 1.182 148 P CA -0.310 62.664 63.100 -0.209 0.000 0.761 148 P CB 0.489 32.045 31.700 -0.240 0.000 0.795 149 L N 4.141 125.293 121.223 -0.119 0.000 2.584 149 L HA 0.176 4.508 4.340 -0.015 0.000 0.272 149 L C 1.516 178.341 176.870 -0.074 0.000 1.195 149 L CA 1.864 56.657 54.840 -0.080 0.000 0.920 149 L CB -1.116 40.903 42.059 -0.067 0.000 1.173 149 L HN 0.800 nan 8.230 nan 0.000 0.489 150 G N 2.369 111.135 108.800 -0.056 0.000 2.162 150 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.260 150 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.260 150 G C 0.518 175.380 174.900 -0.063 0.000 0.976 150 G CA 0.387 45.455 45.100 -0.053 0.000 0.655 150 G HN 0.950 nan 8.290 nan 0.000 0.533 151 S N 1.105 116.761 115.700 -0.075 0.000 2.549 151 S HA 0.434 4.896 4.470 -0.015 0.000 0.286 151 S C 0.191 174.750 174.600 -0.068 0.000 1.314 151 S CA -0.248 57.904 58.200 -0.080 0.000 1.062 151 S CB 1.114 64.258 63.200 -0.093 0.000 0.865 151 S HN 0.184 nan 8.310 nan 0.000 0.498 152 P HA -0.047 nan 4.420 nan 0.000 0.225 152 P C 0.851 178.075 177.300 -0.126 0.000 1.148 152 P CA 0.859 63.907 63.100 -0.086 0.000 0.779 152 P CB 0.047 31.696 31.700 -0.084 0.000 0.780 153 L N -1.475 119.673 121.223 -0.125 0.000 2.529 153 L HA 0.219 4.550 4.340 -0.015 0.000 0.223 153 L C 1.435 178.303 176.870 -0.004 0.000 1.113 153 L CA -0.102 54.636 54.840 -0.170 0.000 0.861 153 L CB -0.505 41.481 42.059 -0.121 0.000 1.012 153 L HN -0.162 nan 8.230 nan 0.000 0.461 154 A N 0.420 123.255 122.820 0.024 0.000 2.386 154 A HA 0.479 4.790 4.320 -0.015 0.000 0.248 154 A C -0.036 177.660 177.584 0.186 0.000 1.082 154 A CA 0.099 52.200 52.037 0.107 0.000 0.789 154 A CB 0.313 19.313 19.000 0.000 0.000 1.025 154 A HN 0.172 nan 8.150 nan 0.000 0.490 155 K N 0.544 121.137 120.400 0.321 0.000 2.469 155 K HA 0.634 4.945 4.320 -0.015 0.000 0.254 155 K C -1.344 175.432 176.600 0.292 0.000 0.939 155 K CA -0.246 56.252 56.287 0.353 0.000 0.812 155 K CB 2.220 35.060 32.500 0.567 0.000 1.301 155 K HN 0.644 nan 8.250 nan 0.000 0.433 156 I N 1.230 121.939 120.570 0.231 0.000 2.460 156 I HA 0.518 4.679 4.170 -0.015 0.000 0.298 156 I C 0.377 176.528 176.117 0.056 0.000 0.989 156 I CA -0.477 60.859 61.300 0.061 0.000 1.173 156 I CB 1.972 39.978 38.000 0.010 0.000 1.338 156 I HN 0.674 nan 8.210 nan 0.000 0.456 157 G N 5.856 114.398 108.800 -0.429 0.000 2.569 157 G HA2 0.723 4.675 3.960 -0.015 0.000 0.300 157 G HA3 0.723 4.675 3.960 -0.015 0.000 0.300 157 G C -1.165 173.412 174.900 -0.539 0.000 1.269 157 G CA -0.397 44.386 45.100 -0.529 0.000 0.959 157 G HN 0.303 nan 8.290 nan 0.000 0.478 158 I N 0.942 121.487 120.570 -0.043 0.000 2.439 158 I HA 0.337 4.498 4.170 -0.015 0.000 0.285 158 I C -0.370 176.063 176.117 0.526 0.000 1.021 158 I CA -0.708 60.694 61.300 0.170 0.000 1.091 158 I CB 1.497 39.521 38.000 0.040 0.000 1.242 158 I HN 0.638 nan 8.210 nan 0.000 0.439 159 E N 7.294 127.869 120.200 0.625 0.000 2.151 159 E HA 0.560 4.901 4.350 -0.015 0.000 0.275 159 E C -1.359 175.468 176.600 0.379 0.000 0.936 159 E CA -0.601 56.120 56.400 0.534 0.000 0.777 159 E CB 1.336 31.289 29.700 0.423 0.000 1.108 159 E HN 0.495 nan 8.360 nan 0.000 0.401 160 L N 3.673 125.094 121.223 0.329 0.000 2.289 160 L HA 0.531 4.862 4.340 -0.015 0.000 0.285 160 L C 0.242 177.258 176.870 0.244 0.000 1.049 160 L CA -0.543 54.409 54.840 0.188 0.000 0.804 160 L CB 1.693 43.743 42.059 -0.016 0.000 1.195 160 L HN 0.511 nan 8.230 nan 0.000 0.428 161 T N -0.649 114.054 114.554 0.248 0.000 2.889 161 T HA 0.265 4.606 4.350 -0.015 0.000 0.315 161 T C -0.702 174.165 174.700 0.278 0.000 1.291 161 T CA -0.631 61.648 62.100 0.298 0.000 1.028 161 T CB 1.542 70.618 68.868 0.348 0.000 1.235 161 T HN 0.747 nan 8.240 nan 0.000 0.491 162 D N 1.242 121.761 120.400 0.198 0.000 2.388 162 D HA 0.241 4.872 4.640 -0.015 0.000 0.221 162 D C 0.287 176.708 176.300 0.202 0.000 1.133 162 D CA -0.224 53.882 54.000 0.176 0.000 0.831 162 D CB 0.274 41.096 40.800 0.037 0.000 0.962 162 D HN 0.258 nan 8.370 nan 0.000 0.502 163 S N 1.153 116.975 115.700 0.203 0.000 2.566 163 S HA 0.371 4.832 4.470 -0.015 0.000 0.324 163 S C -1.857 172.707 174.600 -0.060 0.000 1.081 163 S CA -1.480 56.766 58.200 0.076 0.000 1.105 163 S CB 1.711 64.950 63.200 0.065 0.000 0.981 163 S HN -0.190 nan 8.310 nan 0.000 0.464 164 P HA -0.120 nan 4.420 nan 0.000 0.222 164 P C 1.090 178.270 177.300 -0.200 0.000 1.147 164 P CA 0.799 63.666 63.100 -0.387 0.000 0.790 164 P CB -0.123 31.441 31.700 -0.226 0.000 0.780 165 Y N 1.253 121.439 120.300 -0.191 0.000 2.181 165 Y HA -0.188 4.353 4.550 -0.015 0.000 0.288 165 Y C 2.185 178.012 175.900 -0.122 0.000 1.146 165 Y CA 1.359 59.386 58.100 -0.121 0.000 1.164 165 Y CB -0.945 37.466 38.460 -0.082 0.000 0.982 165 Y HN -0.299 nan 8.280 nan 0.000 0.515 166 V N -0.748 119.148 119.914 -0.030 0.000 2.343 166 V HA -0.313 3.798 4.120 -0.015 0.000 0.247 166 V C 2.355 178.317 176.094 -0.221 0.000 1.051 166 V CA 1.696 63.912 62.300 -0.140 0.000 1.036 166 V CB -0.849 30.930 31.823 -0.075 0.000 0.654 166 V HN 0.372 nan 8.190 nan 0.000 0.451 167 V N 0.391 120.166 119.914 -0.232 0.000 2.255 167 V HA -0.301 3.810 4.120 -0.015 0.000 0.247 167 V C 2.735 178.713 176.094 -0.193 0.000 1.051 167 V CA 2.242 64.397 62.300 -0.242 0.000 1.018 167 V CB -1.258 30.313 31.823 -0.420 0.000 0.641 167 V HN 0.566 nan 8.190 nan 0.000 0.445 168 A N -0.363 122.347 122.820 -0.183 0.000 1.883 168 A HA -0.233 4.078 4.320 -0.015 0.000 0.217 168 A C 2.480 179.990 177.584 -0.124 0.000 1.186 168 A CA 2.463 54.482 52.037 -0.030 0.000 0.624 168 A CB -0.821 18.134 19.000 -0.074 0.000 0.822 168 A HN 0.518 nan 8.150 nan 0.000 0.444 169 S N -0.531 114.990 115.700 -0.299 0.000 2.382 169 S HA -0.115 4.346 4.470 -0.015 0.000 0.228 169 S C 1.998 176.426 174.600 -0.286 0.000 1.027 169 S CA 1.548 59.550 58.200 -0.330 0.000 0.991 169 S CB -0.299 62.593 63.200 -0.514 0.000 0.823 169 S HN 0.465 nan 8.310 nan 0.000 0.469 170 M N 1.039 120.465 119.600 -0.289 0.000 2.229 170 M HA -0.001 4.470 4.480 -0.015 0.000 0.264 170 M C 2.173 178.332 176.300 -0.234 0.000 1.063 170 M CA 1.109 56.232 55.300 -0.295 0.000 1.114 170 M CB -1.051 31.364 32.600 -0.307 0.000 1.387 170 M HN 0.279 nan 8.290 nan 0.000 0.420 171 R N 0.501 120.873 120.500 -0.213 0.000 2.105 171 R HA -0.126 4.205 4.340 -0.015 0.000 0.239 171 R C 1.989 178.143 176.300 -0.244 0.000 1.135 171 R CA 1.350 57.312 56.100 -0.231 0.000 0.967 171 R CB -0.156 29.941 30.300 -0.338 0.000 0.861 171 R HN 0.328 nan 8.270 nan 0.000 0.442 172 I N -0.105 120.321 120.570 -0.240 0.000 2.333 172 I HA -0.212 3.949 4.170 -0.015 0.000 0.246 172 I C 1.961 177.973 176.117 -0.174 0.000 1.106 172 I CA 0.793 61.976 61.300 -0.196 0.000 1.411 172 I CB -0.036 37.878 38.000 -0.144 0.000 1.082 172 I HN 0.178 nan 8.210 nan 0.000 0.420 173 M N 0.086 119.570 119.600 -0.193 0.000 2.541 173 M HA 0.100 4.571 4.480 -0.015 0.000 0.252 173 M C 0.914 177.101 176.300 -0.189 0.000 1.125 173 M CA 0.642 55.825 55.300 -0.196 0.000 1.091 173 M CB -0.872 31.583 32.600 -0.241 0.000 1.420 173 M HN 0.311 nan 8.290 nan 0.000 0.486 174 T N -1.693 112.757 114.554 -0.174 0.000 2.864 174 T HA 0.650 4.991 4.350 -0.015 0.000 0.289 174 T C -0.451 174.214 174.700 -0.058 0.000 1.082 174 T CA -0.967 61.067 62.100 -0.110 0.000 1.009 174 T CB 2.114 70.919 68.868 -0.106 0.000 1.234 174 T HN -0.010 nan 8.240 nan 0.000 0.526 175 R N 1.096 121.590 120.500 -0.010 0.000 2.210 175 R HA 0.600 4.931 4.340 -0.015 0.000 0.338 175 R C -0.060 176.269 176.300 0.048 0.000 1.062 175 R CA -0.325 55.771 56.100 -0.008 0.000 0.902 175 R CB 0.296 30.579 30.300 -0.029 0.000 1.050 175 R HN 0.795 nan 8.270 nan 0.000 0.461 176 M N 0.852 120.466 119.600 0.024 0.000 2.572 176 M HA 0.872 5.343 4.480 -0.015 0.000 0.299 176 M C -0.004 176.319 176.300 0.039 0.000 1.205 176 M CA -0.160 55.181 55.300 0.069 0.000 0.876 176 M CB 2.488 35.136 32.600 0.080 0.000 1.728 176 M HN 0.513 nan 8.290 nan 0.000 0.458 177 G N 0.556 109.391 108.800 0.059 0.000 2.298 177 G HA2 -0.006 3.945 3.960 -0.015 0.000 0.309 177 G HA3 -0.006 3.945 3.960 -0.015 0.000 0.309 177 G C -0.012 174.905 174.900 0.030 0.000 1.279 177 G CA -0.207 44.920 45.100 0.046 0.000 1.042 177 G HN 0.918 nan 8.290 nan 0.000 0.480 178 T N 0.946 115.513 114.554 0.022 0.000 2.720 178 T HA -0.152 4.189 4.350 -0.015 0.000 0.268 178 T C 2.889 177.588 174.700 -0.000 0.000 1.037 178 T CA 3.329 65.434 62.100 0.009 0.000 1.144 178 T CB -0.607 68.265 68.868 0.007 0.000 0.864 178 T HN 1.577 nan 8.240 nan 0.000 0.444 179 S N 1.231 116.929 115.700 -0.002 0.000 2.419 179 S HA -0.086 4.375 4.470 -0.015 0.000 0.233 179 S C 2.123 176.715 174.600 -0.013 0.000 1.016 179 S CA 0.907 59.101 58.200 -0.010 0.000 0.974 179 S CB -0.862 62.330 63.200 -0.014 0.000 0.786 179 S HN 0.342 nan 8.310 nan 0.000 0.492 180 V N 2.154 122.063 119.914 -0.009 0.000 2.307 180 V HA -0.090 4.021 4.120 -0.015 0.000 0.245 180 V C 2.580 178.656 176.094 -0.030 0.000 1.045 180 V CA 1.694 63.985 62.300 -0.016 0.000 1.024 180 V CB -0.907 30.915 31.823 -0.002 0.000 0.651 180 V HN 0.453 nan 8.190 nan 0.000 0.449 181 L N -0.186 121.019 121.223 -0.029 0.000 2.079 181 L HA -0.227 4.104 4.340 -0.015 0.000 0.210 181 L C 2.614 179.466 176.870 -0.030 0.000 1.081 181 L CA 1.772 56.586 54.840 -0.042 0.000 0.752 181 L CB -0.573 41.466 42.059 -0.032 0.000 0.896 181 L HN 0.434 nan 8.230 nan 0.000 0.433 182 E N -0.186 120.002 120.200 -0.019 0.000 2.152 182 E HA -0.150 4.191 4.350 -0.015 0.000 0.192 182 E C 2.248 178.839 176.600 -0.014 0.000 0.983 182 E CA 0.965 57.356 56.400 -0.014 0.000 0.818 182 E CB -0.109 29.584 29.700 -0.012 0.000 0.758 182 E HN 0.491 nan 8.360 nan 0.000 0.467 183 A N 0.999 123.809 122.820 -0.017 0.000 2.014 183 A HA -0.092 4.219 4.320 -0.015 0.000 0.218 183 A C 2.090 179.668 177.584 -0.010 0.000 1.163 183 A CA 0.634 52.662 52.037 -0.016 0.000 0.652 183 A CB -0.253 18.735 19.000 -0.020 0.000 0.808 183 A HN 0.203 nan 8.150 nan 0.000 0.449 184 L N -0.845 120.369 121.223 -0.013 0.000 2.023 184 L HA 0.265 4.596 4.340 -0.015 0.000 0.205 184 L C 1.694 178.572 176.870 0.013 0.000 1.073 184 L CA 1.984 56.823 54.840 -0.001 0.000 0.745 184 L CB -1.088 40.953 42.059 -0.031 0.000 0.900 184 L HN 0.684 nan 8.230 nan 0.000 0.435 185 G N -0.538 108.264 108.800 0.003 0.000 2.596 185 G HA2 -0.394 3.557 3.960 -0.015 0.000 0.295 185 G HA3 -0.394 3.557 3.960 -0.015 0.000 0.295 185 G C 0.424 175.342 174.900 0.031 0.000 1.240 185 G CA 0.425 45.532 45.100 0.012 0.000 0.985 185 G HN 0.393 nan 8.290 nan 0.000 0.555 186 D N 2.324 122.746 120.400 0.037 0.000 2.325 186 D HA 0.342 4.973 4.640 -0.015 0.000 0.234 186 D C 1.423 177.763 176.300 0.066 0.000 1.122 186 D CA 0.945 54.977 54.000 0.054 0.000 0.850 186 D CB -0.426 40.397 40.800 0.038 0.000 0.921 186 D HN 0.693 nan 8.370 nan 0.000 0.513 187 G N 0.251 109.093 108.800 0.071 0.000 2.651 187 G HA2 0.144 4.095 3.960 -0.015 0.000 0.260 187 G HA3 0.144 4.095 3.960 -0.015 0.000 0.260 187 G C 0.192 175.161 174.900 0.116 0.000 1.216 187 G CA -0.487 44.654 45.100 0.069 0.000 0.913 187 G HN 0.024 nan 8.290 nan 0.000 0.535 188 E N -0.956 119.277 120.200 0.054 0.000 2.373 188 E HA 0.455 4.796 4.350 -0.015 0.000 0.263 188 E C -0.697 175.950 176.600 0.078 0.000 1.073 188 E CA 0.113 56.502 56.400 -0.019 0.000 0.894 188 E CB 1.050 30.696 29.700 -0.089 0.000 1.008 188 E HN 0.409 nan 8.360 nan 0.000 0.420 189 F N -1.021 118.859 119.950 -0.117 0.000 2.645 189 F HA 0.485 5.003 4.527 -0.015 0.000 0.310 189 F C -1.190 174.464 175.800 -0.243 0.000 1.102 189 F CA -1.500 56.409 58.000 -0.152 0.000 0.952 189 F CB 0.634 39.541 39.000 -0.156 0.000 1.326 189 F HN 0.094 nan 8.300 nan 0.000 0.456 190 I N 2.431 122.908 120.570 -0.154 0.000 2.416 190 I HA 0.230 4.391 4.170 -0.015 0.000 0.288 190 I C -0.118 175.883 176.117 -0.194 0.000 1.051 190 I CA -0.660 60.426 61.300 -0.356 0.000 1.375 190 I CB 1.057 38.602 38.000 -0.759 0.000 1.407 190 I HN 0.642 nan 8.210 nan 0.000 0.516 191 K N 5.527 125.708 120.400 -0.365 0.000 2.284 191 K HA 0.362 4.673 4.320 -0.015 0.000 0.287 191 K C -0.974 175.596 176.600 -0.050 0.000 1.081 191 K CA -0.225 55.765 56.287 -0.495 0.000 0.910 191 K CB 0.575 32.605 32.500 -0.782 0.000 1.088 191 K HN 0.543 nan 8.250 nan 0.000 0.478 192 C N 4.499 123.959 119.300 0.268 0.000 2.301 192 C HA 0.398 4.849 4.460 -0.015 0.000 0.323 192 C C -0.663 174.635 174.990 0.513 0.000 1.265 192 C CA -1.082 58.163 59.018 0.378 0.000 1.503 192 C CB -0.255 27.744 27.740 0.431 0.000 2.195 192 C HN 0.672 nan 8.230 nan 0.000 0.477 193 L N 4.831 126.293 121.223 0.398 0.000 2.313 193 L HA 0.598 4.929 4.340 -0.015 0.000 0.283 193 L C -0.435 176.676 176.870 0.402 0.000 1.013 193 L CA 0.255 55.298 54.840 0.339 0.000 0.816 193 L CB 0.485 42.655 42.059 0.186 0.000 1.236 193 L HN 0.812 nan 8.230 nan 0.000 0.419 194 H N 3.408 122.659 119.070 0.301 0.000 2.679 194 H HA 0.631 5.178 4.556 -0.015 0.000 0.360 194 H C -1.790 173.708 175.328 0.283 0.000 1.105 194 H CA -0.416 55.814 56.048 0.304 0.000 1.196 194 H CB 2.049 31.926 29.762 0.192 0.000 1.636 194 H HN 0.660 nan 8.280 nan 0.000 0.531 195 S N 3.348 118.741 115.700 -0.512 0.000 2.548 195 S HA 0.190 4.651 4.470 -0.015 0.000 0.276 195 S C 1.034 175.071 174.600 -0.937 0.000 1.129 195 S CA -0.267 57.571 58.200 -0.605 0.000 0.931 195 S CB 1.184 64.239 63.200 -0.242 0.000 1.068 195 S HN 0.558 nan 8.310 nan 0.000 0.480 196 V N 2.180 121.686 119.914 -0.680 0.000 2.913 196 V HA 0.309 4.421 4.120 -0.015 0.000 0.260 196 V C 1.493 177.183 176.094 -0.673 0.000 1.098 196 V CA 1.197 63.181 62.300 -0.526 0.000 1.121 196 V CB -1.460 30.158 31.823 -0.341 0.000 0.714 196 V HN 1.876 nan 8.190 nan 0.000 0.487 197 G N -0.621 107.678 108.800 -0.835 0.000 2.182 197 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.248 197 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.248 197 G C -0.027 174.669 174.900 -0.340 0.000 1.042 197 G CA -0.011 44.536 45.100 -0.921 0.000 0.775 197 G HN 0.860 nan 8.290 nan 0.000 0.501 198 C N 1.971 121.127 119.300 -0.240 0.000 3.335 198 C HA 0.441 4.893 4.460 -0.015 0.000 0.217 198 C C -1.434 173.502 174.990 -0.089 0.000 1.330 198 C CA -1.570 57.369 59.018 -0.132 0.000 1.470 198 C CB 0.514 28.177 27.740 -0.128 0.000 1.806 198 C HN 0.500 nan 8.230 nan 0.000 0.468 199 P HA 0.186 nan 4.420 nan 0.000 0.269 199 P C -0.617 176.661 177.300 -0.036 0.000 1.209 199 P CA 0.377 63.451 63.100 -0.044 0.000 0.776 199 P CB 0.970 32.653 31.700 -0.028 0.000 0.876 200 L N 4.184 125.388 121.223 -0.032 0.000 2.350 200 L HA 0.387 4.718 4.340 -0.015 0.000 0.275 200 L C -1.587 175.268 176.870 -0.024 0.000 1.099 200 L CA -2.135 52.690 54.840 -0.025 0.000 0.808 200 L CB 0.309 42.355 42.059 -0.022 0.000 1.149 200 L HN 0.276 nan 8.230 nan 0.000 0.442 201 P HA 0.145 nan 4.420 nan 0.000 0.275 201 P C -0.627 176.664 177.300 -0.016 0.000 1.227 201 P CA -0.408 62.683 63.100 -0.015 0.000 0.781 201 P CB 0.740 32.433 31.700 -0.012 0.000 0.906 202 L N 3.100 124.315 121.223 -0.014 0.000 2.499 202 L HA 0.020 4.351 4.340 -0.015 0.000 0.273 202 L C 1.791 178.654 176.870 -0.011 0.000 1.195 202 L CA 0.337 55.167 54.840 -0.016 0.000 0.882 202 L CB 0.027 42.078 42.059 -0.013 0.000 1.133 202 L HN 0.416 nan 8.230 nan 0.000 0.483 203 K N 2.299 122.692 120.400 -0.012 0.000 2.314 203 K HA 0.119 4.430 4.320 -0.015 0.000 0.198 203 K C 0.076 176.673 176.600 -0.004 0.000 1.045 203 K CA 0.675 56.958 56.287 -0.007 0.000 0.988 203 K CB 0.356 32.851 32.500 -0.008 0.000 0.783 203 K HN 0.503 nan 8.250 nan 0.000 0.484 204 K N 0.850 121.248 120.400 -0.004 0.000 2.443 204 K HA 0.340 4.651 4.320 -0.015 0.000 0.251 204 K C -2.805 173.797 176.600 0.004 0.000 0.972 204 K CA -2.107 54.181 56.287 0.002 0.000 0.833 204 K CB 1.693 34.195 32.500 0.005 0.000 1.317 204 K HN -0.251 nan 8.250 nan 0.000 0.441 205 P HA 0.007 nan 4.420 nan 0.000 0.265 205 P C -1.040 176.271 177.300 0.018 0.000 1.193 205 P CA -0.447 62.660 63.100 0.012 0.000 0.765 205 P CB 0.345 32.053 31.700 0.014 0.000 0.823 206 L N 4.919 126.154 121.223 0.019 0.000 2.313 206 L HA 0.188 4.519 4.340 -0.015 0.000 0.282 206 L C -0.625 176.274 176.870 0.047 0.000 1.092 206 L CA -0.070 54.788 54.840 0.031 0.000 0.831 206 L CB 0.626 42.698 42.059 0.022 0.000 1.159 206 L HN 0.079 nan 8.230 nan 0.000 0.442 207 V N 6.197 126.154 119.914 0.072 0.000 2.370 207 V HA 0.329 4.440 4.120 -0.015 0.000 0.279 207 V C 0.180 176.340 176.094 0.109 0.000 1.029 207 V CA -0.714 61.629 62.300 0.072 0.000 0.870 207 V CB 1.053 32.913 31.823 0.062 0.000 0.984 207 V HN 0.925 nan 8.190 nan 0.000 0.451 208 N N 3.920 122.665 118.700 0.075 0.000 2.735 208 N HA -0.219 4.512 4.740 -0.015 0.000 0.248 208 N C 0.407 176.007 175.510 0.151 0.000 1.083 208 N CA 1.050 54.152 53.050 0.087 0.000 0.703 208 N CB -1.569 36.951 38.487 0.055 0.000 1.005 208 N HN 0.951 nan 8.380 nan 0.000 0.550 209 N N -2.108 116.665 118.700 0.122 0.000 2.696 209 N HA -0.220 4.511 4.740 -0.015 0.000 0.249 209 N C -0.964 174.651 175.510 0.174 0.000 1.090 209 N CA 1.421 54.539 53.050 0.114 0.000 0.716 209 N CB -0.787 37.754 38.487 0.090 0.000 1.020 209 N HN 0.645 nan 8.380 nan 0.000 0.548 210 W N 0.828 122.121 121.300 -0.012 0.000 2.391 210 W HA 0.678 5.331 4.660 -0.012 0.000 0.312 210 W C -0.468 176.037 176.519 -0.024 0.000 1.003 210 W CA -1.008 56.323 57.345 -0.023 0.000 1.375 210 W CB 0.489 29.940 29.460 -0.015 0.000 1.253 210 W HN 0.092 nan 8.180 nan 0.000 0.416 211 A N 5.204 127.821 122.820 -0.338 0.000 2.492 211 A HA 0.516 4.827 4.320 -0.015 0.000 0.254 211 A C -0.039 177.342 177.584 -0.338 0.000 1.091 211 A CA 0.535 52.409 52.037 -0.272 0.000 0.768 211 A CB -0.290 18.558 19.000 -0.254 0.000 1.028 211 A HN 0.883 nan 8.150 nan 0.000 0.498 212 C N 0.533 119.756 119.300 -0.128 0.000 3.312 212 C HA 0.746 5.197 4.460 -0.015 0.000 0.332 212 C C -0.709 174.240 174.990 -0.069 0.000 1.340 212 C CA -1.016 57.961 59.018 -0.069 0.000 1.265 212 C CB 0.808 28.641 27.740 0.156 0.000 1.563 212 C HN 0.906 nan 8.230 nan 0.000 0.471 213 N N 0.955 119.600 118.700 -0.093 0.000 2.727 213 N HA 0.422 5.154 4.740 -0.015 0.000 0.252 213 N C -2.181 173.341 175.510 0.019 0.000 1.283 213 N CA -1.319 51.698 53.050 -0.055 0.000 0.782 213 N CB 1.387 39.798 38.487 -0.126 0.000 1.199 213 N HN 0.516 nan 8.380 nan 0.000 0.520 214 P HA -0.151 nan 4.420 nan 0.000 0.216 214 P C 0.517 177.861 177.300 0.073 0.000 1.153 214 P CA 1.317 64.458 63.100 0.068 0.000 0.858 214 P CB 0.332 32.070 31.700 0.063 0.000 0.789 215 E N -0.949 119.291 120.200 0.065 0.000 2.204 215 E HA -0.069 4.272 4.350 -0.015 0.000 0.195 215 E C 1.469 178.119 176.600 0.083 0.000 0.990 215 E CA 0.840 57.279 56.400 0.064 0.000 0.821 215 E CB -0.598 29.131 29.700 0.049 0.000 0.750 215 E HN 0.266 nan 8.360 nan 0.000 0.477 216 L N 0.400 121.696 121.223 0.122 0.000 2.728 216 L HA 0.175 4.506 4.340 -0.015 0.000 0.238 216 L C 0.101 177.130 176.870 0.265 0.000 1.143 216 L CA -0.259 54.687 54.840 0.177 0.000 0.937 216 L CB 0.307 42.514 42.059 0.246 0.000 1.225 216 L HN -0.091 nan 8.230 nan 0.000 0.507 217 T N 2.409 117.080 114.554 0.195 0.000 2.871 217 T HA 0.230 4.571 4.350 -0.015 0.000 0.296 217 T C -0.404 174.426 174.700 0.217 0.000 0.998 217 T CA 0.627 62.847 62.100 0.201 0.000 1.162 217 T CB 0.685 69.640 68.868 0.144 0.000 0.947 217 T HN -0.013 nan 8.240 nan 0.000 0.536 218 L N 5.263 126.651 121.223 0.275 0.000 2.614 218 L HA 0.554 4.885 4.340 -0.015 0.000 0.264 218 L C -1.797 175.259 176.870 0.310 0.000 0.940 218 L CA -0.465 54.540 54.840 0.275 0.000 0.903 218 L CB 1.530 43.763 42.059 0.290 0.000 1.306 218 L HN 0.489 nan 8.230 nan 0.000 0.410 219 I N 5.171 125.889 120.570 0.246 0.000 2.405 219 I HA 0.775 4.936 4.170 -0.015 0.000 0.280 219 I C 0.168 176.342 176.117 0.094 0.000 1.027 219 I CA -0.109 61.307 61.300 0.193 0.000 1.161 219 I CB 1.551 39.672 38.000 0.202 0.000 1.300 219 I HN 0.687 nan 8.210 nan 0.000 0.463 220 A N 5.063 127.870 122.820 -0.022 0.000 2.340 220 A HA 0.888 5.199 4.320 -0.015 0.000 0.331 220 A C -1.079 176.244 177.584 -0.436 0.000 1.140 220 A CA -0.505 51.432 52.037 -0.167 0.000 0.801 220 A CB 0.529 19.333 19.000 -0.327 0.000 1.234 220 A HN 0.690 nan 8.150 nan 0.000 0.469 221 H N 0.324 119.316 119.070 -0.130 0.000 2.589 221 H HA 0.599 5.146 4.556 -0.015 0.000 0.351 221 H C -1.397 173.835 175.328 -0.160 0.000 1.074 221 H CA -0.528 55.468 56.048 -0.087 0.000 1.203 221 H CB 1.380 31.147 29.762 0.008 0.000 1.558 221 H HN 0.383 nan 8.280 nan 0.000 0.522 222 L N 4.945 126.131 121.223 -0.062 0.000 2.457 222 L HA 0.289 4.620 4.340 -0.015 0.000 0.252 222 L C -1.772 175.064 176.870 -0.058 0.000 1.132 222 L CA -1.174 53.604 54.840 -0.103 0.000 0.938 222 L CB 1.528 43.474 42.059 -0.189 0.000 1.246 222 L HN 0.526 nan 8.230 nan 0.000 0.476 223 P HA -0.198 nan 4.420 nan 0.000 0.218 223 P C 0.832 178.095 177.300 -0.062 0.000 1.148 223 P CA 1.428 64.512 63.100 -0.027 0.000 0.822 223 P CB 0.271 31.973 31.700 0.004 0.000 0.784 224 D N 0.109 120.478 120.400 -0.052 0.000 2.219 224 D HA -0.165 4.466 4.640 -0.015 0.000 0.205 224 D C 1.673 177.922 176.300 -0.084 0.000 0.970 224 D CA 0.873 54.836 54.000 -0.061 0.000 0.851 224 D CB -0.607 40.170 40.800 -0.039 0.000 0.943 224 D HN 0.201 nan 8.370 nan 0.000 0.488 225 R N -0.440 120.002 120.500 -0.097 0.000 2.334 225 R HA 0.178 4.509 4.340 -0.015 0.000 0.216 225 R C 0.048 176.248 176.300 -0.168 0.000 0.905 225 R CA -0.397 55.629 56.100 -0.123 0.000 1.064 225 R CB 0.344 30.576 30.300 -0.114 0.000 1.046 225 R HN -0.090 nan 8.270 nan 0.000 0.508 226 R N 1.116 121.517 120.500 -0.165 0.000 3.416 226 R HA -0.181 4.150 4.340 -0.015 0.000 0.263 226 R C -1.112 175.047 176.300 -0.235 0.000 1.053 226 R CA 0.918 56.890 56.100 -0.212 0.000 0.705 226 R CB -2.565 27.573 30.300 -0.270 0.000 1.124 226 R HN 0.473 nan 8.270 nan 0.000 0.444 227 E N -0.021 120.079 120.200 -0.167 0.000 2.248 227 E HA 0.609 4.950 4.350 -0.015 0.000 0.267 227 E C -0.172 176.375 176.600 -0.087 0.000 0.877 227 E CA -0.874 55.446 56.400 -0.134 0.000 0.759 227 E CB 1.805 31.436 29.700 -0.116 0.000 1.182 227 E HN 0.094 nan 8.360 nan 0.000 0.418 228 I N 3.661 124.209 120.570 -0.036 0.000 2.436 228 I HA 0.412 4.573 4.170 -0.015 0.000 0.289 228 I C -0.689 175.460 176.117 0.053 0.000 1.010 228 I CA -0.481 60.797 61.300 -0.036 0.000 1.098 228 I CB 1.342 39.356 38.000 0.024 0.000 1.266 228 I HN 0.350 nan 8.210 nan 0.000 0.434 229 I N 5.115 125.710 120.570 0.041 0.000 2.468 229 I HA 0.306 4.467 4.170 -0.015 0.000 0.284 229 I C -0.466 175.865 176.117 0.357 0.000 1.038 229 I CA -0.216 61.216 61.300 0.220 0.000 1.083 229 I CB 1.831 40.015 38.000 0.307 0.000 1.223 229 I HN 0.456 nan 8.210 nan 0.000 0.443 230 S N 6.808 122.797 115.700 0.481 0.000 2.532 230 S HA 0.705 5.166 4.470 -0.015 0.000 0.299 230 S C -1.335 173.642 174.600 0.629 0.000 1.105 230 S CA -0.383 58.118 58.200 0.503 0.000 1.018 230 S CB 1.148 64.587 63.200 0.398 0.000 1.021 230 S HN 0.410 nan 8.310 nan 0.000 0.483 231 F N 3.574 123.695 119.950 0.285 0.000 2.547 231 F HA 0.653 5.171 4.527 -0.015 0.000 0.316 231 F C 0.820 176.614 175.800 -0.011 0.000 1.121 231 F CA 0.571 58.562 58.000 -0.015 0.000 0.911 231 F CB 1.673 40.504 39.000 -0.281 0.000 1.179 231 F HN 0.856 nan 8.300 nan 0.000 0.443 232 G N 2.689 111.101 108.800 -0.647 0.000 2.258 232 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.233 232 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.233 232 G C -0.032 174.808 174.900 -0.099 0.000 1.006 232 G CA 0.123 44.973 45.100 -0.416 0.000 0.620 232 G HN 1.016 nan 8.290 nan 0.000 0.511 233 S N 0.175 115.919 115.700 0.073 0.000 2.472 233 S HA 0.625 5.086 4.470 -0.015 0.000 0.303 233 S C 1.090 175.878 174.600 0.315 0.000 1.099 233 S CA 0.767 59.094 58.200 0.211 0.000 1.077 233 S CB 1.527 64.877 63.200 0.250 0.000 1.031 233 S HN 1.372 nan 8.310 nan 0.000 0.487 234 G N 2.614 111.589 108.800 0.291 0.000 3.337 234 G HA2 0.171 4.122 3.960 -0.015 0.000 0.246 234 G HA3 0.171 4.122 3.960 -0.015 0.000 0.246 234 G C -0.392 174.755 174.900 0.411 0.000 1.131 234 G CA -0.064 45.150 45.100 0.190 0.000 0.773 234 G HN 0.664 nan 8.290 nan 0.000 0.544 235 Y N 1.311 121.827 120.300 0.360 0.000 2.320 235 Y HA 0.446 4.988 4.550 -0.013 0.000 0.334 235 Y C 1.507 177.540 175.900 0.221 0.000 1.055 235 Y CA 0.281 58.584 58.100 0.338 0.000 1.143 235 Y CB 1.318 39.918 38.460 0.235 0.000 1.193 235 Y HN 0.286 nan 8.280 nan 0.000 0.477 236 G N 3.778 112.541 108.800 -0.062 0.000 2.787 236 G HA2 -0.466 3.485 3.960 -0.015 0.000 0.374 236 G HA3 -0.466 3.485 3.960 -0.015 0.000 0.374 236 G C 1.460 176.301 174.900 -0.099 0.000 1.003 236 G CA 1.051 46.053 45.100 -0.163 0.000 0.833 236 G HN 1.279 nan 8.290 nan 0.000 0.824 237 G N 0.056 108.911 108.800 0.092 0.000 2.498 237 G HA2 -0.149 3.802 3.960 -0.015 0.000 0.219 237 G HA3 -0.149 3.802 3.960 -0.015 0.000 0.219 237 G C 1.531 176.513 174.900 0.137 0.000 1.119 237 G CA 1.481 46.644 45.100 0.105 0.000 0.766 237 G HN 0.584 nan 8.290 nan 0.000 0.552 238 N N 0.496 119.298 118.700 0.170 0.000 2.376 238 N HA -0.049 4.683 4.740 -0.015 0.000 0.177 238 N C 2.324 177.882 175.510 0.080 0.000 1.024 238 N CA 1.437 54.592 53.050 0.174 0.000 0.893 238 N CB 0.174 38.800 38.487 0.232 0.000 0.980 238 N HN 0.512 nan 8.380 nan 0.000 0.439 239 S N -0.577 115.086 115.700 -0.061 0.000 2.613 239 S HA 0.226 4.687 4.470 -0.015 0.000 0.235 239 S C 0.641 175.030 174.600 -0.353 0.000 1.073 239 S CA -0.400 57.553 58.200 -0.413 0.000 0.899 239 S CB -0.012 62.956 63.200 -0.386 0.000 0.818 239 S HN 0.020 nan 8.310 nan 0.000 0.484 240 L N 3.289 124.366 121.223 -0.244 0.000 2.375 240 L HA 0.410 4.741 4.340 -0.015 0.000 0.276 240 L C 0.734 177.493 176.870 -0.186 0.000 1.162 240 L CA -0.294 54.377 54.840 -0.282 0.000 0.991 240 L CB 0.301 42.117 42.059 -0.406 0.000 1.315 240 L HN 0.240 nan 8.230 nan 0.000 0.431 241 L N 1.680 122.832 121.223 -0.118 0.000 2.376 241 L HA -0.023 4.308 4.340 -0.015 0.000 0.219 241 L C 2.434 179.417 176.870 0.189 0.000 1.133 241 L CA 0.846 55.728 54.840 0.071 0.000 0.816 241 L CB -0.376 41.786 42.059 0.171 0.000 0.933 241 L HN 0.772 nan 8.230 nan 0.000 0.449 242 G N 0.377 109.167 108.800 -0.017 0.000 2.432 242 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.219 242 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.219 242 G C 1.661 176.589 174.900 0.048 0.000 1.135 242 G CA 0.683 45.825 45.100 0.070 0.000 0.767 242 G HN 0.286 nan 8.290 nan 0.000 0.550 243 K N -0.037 120.341 120.400 -0.038 0.000 1.974 243 K HA -0.007 4.304 4.320 -0.015 0.000 0.211 243 K C 2.407 179.014 176.600 0.012 0.000 1.039 243 K CA 1.098 57.349 56.287 -0.061 0.000 0.947 243 K CB -0.014 32.401 32.500 -0.142 0.000 0.735 243 K HN -0.027 nan 8.250 nan 0.000 0.441 244 K N 0.104 120.529 120.400 0.042 0.000 2.141 244 K HA 0.053 4.364 4.320 -0.015 0.000 0.202 244 K C 2.377 179.112 176.600 0.226 0.000 1.045 244 K CA 0.806 57.118 56.287 0.040 0.000 0.971 244 K CB -0.599 31.956 32.500 0.092 0.000 0.795 244 K HN 0.283 nan 8.250 nan 0.000 0.459 245 C N 1.118 120.616 119.300 0.331 0.000 2.432 245 C HA -0.074 4.377 4.460 -0.015 0.000 0.277 245 C C 2.548 177.838 174.990 0.499 0.000 1.249 245 C CA 0.399 59.718 59.018 0.501 0.000 1.725 245 C CB -0.829 27.144 27.740 0.389 0.000 2.028 245 C HN 0.338 nan 8.230 nan 0.000 0.477 246 F N 1.996 122.123 119.950 0.295 0.000 2.104 246 F HA 0.244 4.762 4.527 -0.015 0.000 0.288 246 F C 2.364 178.403 175.800 0.398 0.000 1.107 246 F CA 1.355 59.557 58.000 0.337 0.000 1.208 246 F CB -1.211 38.022 39.000 0.389 0.000 1.033 246 F HN 0.107 nan 8.300 nan 0.000 0.478 247 A N -0.026 123.180 122.820 0.643 0.000 2.119 247 A HA 0.038 4.349 4.320 -0.015 0.000 0.217 247 A C 2.136 180.100 177.584 0.634 0.000 1.153 247 A CA 1.425 53.880 52.037 0.697 0.000 0.692 247 A CB -0.627 18.509 19.000 0.227 0.000 0.799 247 A HN 0.502 nan 8.150 nan 0.000 0.458 248 L N -2.622 118.817 121.223 0.360 0.000 2.519 248 L HA 0.143 4.474 4.340 -0.015 0.000 0.194 248 L C 2.678 179.679 176.870 0.219 0.000 1.072 248 L CA 0.152 55.132 54.840 0.234 0.000 0.845 248 L CB -0.332 41.715 42.059 -0.020 0.000 1.138 248 L HN 0.203 nan 8.230 nan 0.000 0.487 249 R N 0.255 120.876 120.500 0.202 0.000 2.051 249 R HA -0.015 4.316 4.340 -0.015 0.000 0.225 249 R C 2.175 178.562 176.300 0.146 0.000 1.155 249 R CA 1.009 57.176 56.100 0.112 0.000 0.945 249 R CB -0.168 30.053 30.300 -0.132 0.000 0.840 249 R HN 0.135 nan 8.270 nan 0.000 0.432 250 I N 1.310 122.000 120.570 0.199 0.000 2.163 250 I HA -0.223 3.938 4.170 -0.015 0.000 0.243 250 I C 2.589 178.762 176.117 0.094 0.000 1.085 250 I CA 1.483 62.861 61.300 0.131 0.000 1.347 250 I CB -1.435 36.610 38.000 0.076 0.000 1.044 250 I HN 0.188 nan 8.210 nan 0.000 0.408 251 A N 1.043 123.979 122.820 0.192 0.000 1.933 251 A HA -0.217 4.094 4.320 -0.015 0.000 0.218 251 A C 2.537 179.971 177.584 -0.250 0.000 1.175 251 A CA 2.418 54.458 52.037 0.005 0.000 0.628 251 A CB -0.864 18.197 19.000 0.103 0.000 0.814 251 A HN 0.584 nan 8.150 nan 0.000 0.444 252 S N -0.633 115.057 115.700 -0.017 0.000 2.382 252 S HA -0.179 4.283 4.470 -0.015 0.000 0.228 252 S C 2.090 176.713 174.600 0.038 0.000 1.027 252 S CA 1.143 59.387 58.200 0.073 0.000 0.991 252 S CB -0.439 62.967 63.200 0.344 0.000 0.823 252 S HN 0.509 nan 8.310 nan 0.000 0.469 253 R N 1.264 121.776 120.500 0.021 0.000 2.066 253 R HA 0.133 4.464 4.340 -0.015 0.000 0.232 253 R C 2.368 178.450 176.300 -0.364 0.000 1.131 253 R CA 1.330 57.301 56.100 -0.215 0.000 0.955 253 R CB -0.972 29.289 30.300 -0.066 0.000 0.851 253 R HN 0.522 nan 8.270 nan 0.000 0.432 254 L N 0.224 121.271 121.223 -0.293 0.000 2.042 254 L HA -0.200 4.131 4.340 -0.015 0.000 0.210 254 L C 2.712 179.242 176.870 -0.567 0.000 1.076 254 L CA 1.568 56.235 54.840 -0.288 0.000 0.749 254 L CB -0.674 41.323 42.059 -0.104 0.000 0.893 254 L HN 0.196 nan 8.230 nan 0.000 0.432 255 A N 0.313 122.477 122.820 -1.093 0.000 1.908 255 A HA -0.281 4.030 4.320 -0.015 0.000 0.218 255 A C 2.313 179.393 177.584 -0.840 0.000 1.181 255 A CA 2.175 53.210 52.037 -1.670 0.000 0.627 255 A CB -0.458 17.645 19.000 -1.495 0.000 0.818 255 A HN 0.298 nan 8.150 nan 0.000 0.445 256 K N 0.391 120.314 120.400 -0.796 0.000 2.032 256 K HA -0.177 4.134 4.320 -0.015 0.000 0.209 256 K C 1.770 178.006 176.600 -0.606 0.000 1.048 256 K CA 2.162 57.831 56.287 -1.029 0.000 0.927 256 K CB -0.389 31.422 32.500 -1.148 0.000 0.712 256 K HN 0.622 nan 8.250 nan 0.000 0.441 257 E N -0.202 119.734 120.200 -0.441 0.000 2.153 257 E HA -0.162 4.179 4.350 -0.015 0.000 0.194 257 E C 1.400 177.928 176.600 -0.121 0.000 0.988 257 E CA 1.431 57.685 56.400 -0.243 0.000 0.811 257 E CB 0.056 29.643 29.700 -0.188 0.000 0.746 257 E HN 0.480 nan 8.360 nan 0.000 0.466 258 E N -1.400 118.745 120.200 -0.092 0.000 2.511 258 E HA 0.149 4.490 4.350 -0.015 0.000 0.209 258 E C 0.607 177.340 176.600 0.222 0.000 0.986 258 E CA 0.287 56.752 56.400 0.110 0.000 0.974 258 E CB 1.468 31.350 29.700 0.303 0.000 1.030 258 E HN 0.268 nan 8.360 nan 0.000 0.490 259 G N 1.593 110.495 108.800 0.169 0.000 2.135 259 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.183 259 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.183 259 G C -0.244 174.862 174.900 0.343 0.000 1.004 259 G CA 0.128 45.389 45.100 0.267 0.000 0.677 259 G HN 0.216 nan 8.290 nan 0.000 0.512 260 W N -0.999 120.384 121.300 0.139 0.000 3.335 260 W HA 0.843 5.494 4.660 -0.015 0.000 0.335 260 W C -1.065 175.515 176.519 0.100 0.000 1.164 260 W CA -1.653 55.727 57.345 0.059 0.000 1.010 260 W CB 0.734 30.189 29.460 -0.010 0.000 1.524 260 W HN 0.131 nan 8.180 nan 0.000 0.605 261 L N 1.594 122.976 121.223 0.264 0.000 2.410 261 L HA 0.667 4.998 4.340 -0.015 0.000 0.270 261 L C -0.390 176.633 176.870 0.256 0.000 0.983 261 L CA -0.963 53.937 54.840 0.100 0.000 0.822 261 L CB 1.786 43.828 42.059 -0.029 0.000 1.285 261 L HN 0.564 nan 8.230 nan 0.000 0.409 262 A N 2.855 125.752 122.820 0.127 0.000 2.285 262 A HA 0.779 5.091 4.320 -0.015 0.000 0.310 262 A C -0.698 177.151 177.584 0.441 0.000 1.266 262 A CA -0.494 51.717 52.037 0.290 0.000 0.832 262 A CB 0.643 19.621 19.000 -0.036 0.000 1.163 262 A HN 0.589 nan 8.150 nan 0.000 0.499 263 E N 0.647 121.159 120.200 0.520 0.000 2.312 263 E HA 0.196 4.537 4.350 -0.015 0.000 0.267 263 E C -0.938 175.922 176.600 0.432 0.000 0.894 263 E CA -0.585 56.124 56.400 0.515 0.000 0.773 263 E CB 1.488 31.537 29.700 0.581 0.000 1.241 263 E HN 0.767 nan 8.360 nan 0.000 0.432 264 H N 2.558 121.783 119.070 0.259 0.000 2.970 264 H HA 0.274 4.821 4.556 -0.016 0.000 0.226 264 H C -0.664 174.748 175.328 0.140 0.000 1.909 264 H CA 0.033 56.162 56.048 0.135 0.000 1.388 264 H CB -0.135 29.692 29.762 0.109 0.000 1.773 264 H HN 0.194 nan 8.280 nan 0.000 0.559 265 M N 3.836 123.516 119.600 0.134 0.000 2.393 265 M HA 0.159 4.630 4.480 -0.015 0.000 0.299 265 M C -0.737 175.569 176.300 0.010 0.000 1.103 265 M CA -1.311 54.005 55.300 0.026 0.000 0.910 265 M CB 2.593 35.265 32.600 0.119 0.000 1.659 265 M HN 0.272 nan 8.290 nan 0.000 0.445 266 L N 1.589 122.770 121.223 -0.069 0.000 2.476 266 L HA 0.631 4.962 4.340 -0.015 0.000 0.264 266 L C -0.957 175.935 176.870 0.036 0.000 1.224 266 L CA 0.295 55.130 54.840 -0.009 0.000 0.821 266 L CB 0.120 42.153 42.059 -0.043 0.000 1.101 266 L HN 0.581 nan 8.230 nan 0.000 0.488 267 I N 2.534 123.159 120.570 0.090 0.000 2.478 267 I HA 0.468 4.629 4.170 -0.015 0.000 0.287 267 I C -0.952 175.270 176.117 0.174 0.000 1.042 267 I CA -0.635 60.748 61.300 0.138 0.000 1.067 267 I CB 1.785 39.877 38.000 0.154 0.000 1.233 267 I HN 0.691 nan 8.210 nan 0.000 0.431 268 L N 3.677 125.011 121.223 0.185 0.000 2.354 268 L HA 1.058 5.389 4.340 -0.015 0.000 0.264 268 L C -0.174 176.790 176.870 0.158 0.000 1.008 268 L CA -0.501 54.441 54.840 0.170 0.000 0.819 268 L CB 1.663 43.784 42.059 0.105 0.000 1.339 268 L HN 0.496 nan 8.230 nan 0.000 0.420 269 G N 1.561 110.367 108.800 0.011 0.000 2.372 269 G HA2 0.674 4.625 3.960 -0.015 0.000 0.323 269 G HA3 0.674 4.625 3.960 -0.015 0.000 0.323 269 G C -1.346 173.472 174.900 -0.137 0.000 1.152 269 G CA -0.511 44.343 45.100 -0.411 0.000 0.906 269 G HN 0.899 nan 8.290 nan 0.000 0.460 270 I N 1.659 122.198 120.570 -0.053 0.000 2.465 270 I HA 0.555 4.716 4.170 -0.015 0.000 0.291 270 I C -0.515 175.731 176.117 0.215 0.000 1.014 270 I CA -0.469 60.928 61.300 0.161 0.000 1.093 270 I CB 2.072 40.266 38.000 0.323 0.000 1.267 270 I HN 0.387 nan 8.210 nan 0.000 0.431 271 T N 6.242 120.864 114.554 0.113 0.000 2.797 271 T HA 0.370 4.711 4.350 -0.015 0.000 0.279 271 T C -0.280 174.198 174.700 -0.369 0.000 0.991 271 T CA -0.710 61.364 62.100 -0.043 0.000 0.979 271 T CB 1.013 69.842 68.868 -0.065 0.000 0.943 271 T HN 0.722 nan 8.240 nan 0.000 0.444 272 N N 2.854 121.076 118.700 -0.797 0.000 2.447 272 N HA 0.355 5.086 4.740 -0.015 0.000 0.271 272 N C -2.427 172.483 175.510 -1.000 0.000 1.226 272 N CA -2.376 49.678 53.050 -1.660 0.000 0.980 272 N CB 0.019 37.235 38.487 -2.118 0.000 1.206 272 N HN 0.095 nan 8.380 nan 0.000 0.558 273 P HA 0.015 nan 4.420 nan 0.000 0.234 273 P C -0.003 177.098 177.300 -0.332 0.000 1.167 273 P CA 0.972 63.759 63.100 -0.521 0.000 0.763 273 P CB 0.179 31.632 31.700 -0.411 0.000 0.835 274 E N -1.033 118.959 120.200 -0.348 0.000 2.444 274 E HA 0.199 4.540 4.350 -0.015 0.000 0.191 274 E C 1.289 177.799 176.600 -0.151 0.000 1.041 274 E CA 0.181 56.463 56.400 -0.197 0.000 0.883 274 E CB -0.491 29.117 29.700 -0.152 0.000 1.024 274 E HN 0.152 nan 8.360 nan 0.000 0.470 275 G N 1.987 110.676 108.800 -0.185 0.000 2.179 275 G HA2 -0.323 3.629 3.960 -0.015 0.000 0.257 275 G HA3 -0.323 3.629 3.960 -0.015 0.000 0.257 275 G C 0.129 174.992 174.900 -0.061 0.000 1.010 275 G CA 0.566 45.597 45.100 -0.116 0.000 0.736 275 G HN 0.145 nan 8.290 nan 0.000 0.513 276 K N 0.015 120.382 120.400 -0.053 0.000 2.159 276 K HA 0.646 4.957 4.320 -0.015 0.000 0.266 276 K C 0.227 176.944 176.600 0.194 0.000 0.975 276 K CA -0.503 55.844 56.287 0.101 0.000 0.865 276 K CB 1.441 34.083 32.500 0.236 0.000 1.087 276 K HN 0.211 nan 8.250 nan 0.000 0.446 277 K N 2.326 122.821 120.400 0.159 0.000 2.270 277 K HA 0.398 4.709 4.320 -0.015 0.000 0.255 277 K C -1.130 175.500 176.600 0.049 0.000 0.936 277 K CA -0.697 55.658 56.287 0.113 0.000 0.809 277 K CB 0.910 33.408 32.500 -0.002 0.000 1.131 277 K HN 0.387 nan 8.250 nan 0.000 0.427 278 K N 2.762 123.155 120.400 -0.012 0.000 2.464 278 K HA 0.288 4.599 4.320 -0.015 0.000 0.253 278 K C -1.493 175.016 176.600 -0.152 0.000 0.933 278 K CA -0.853 55.369 56.287 -0.109 0.000 0.801 278 K CB 1.651 33.943 32.500 -0.347 0.000 1.271 278 K HN 0.382 nan 8.250 nan 0.000 0.430 279 Y N 1.825 122.148 120.300 0.038 0.000 2.323 279 Y HA 0.431 4.972 4.550 -0.015 0.000 0.331 279 Y C 0.053 175.987 175.900 0.056 0.000 1.092 279 Y CA -0.628 57.508 58.100 0.061 0.000 1.150 279 Y CB 0.972 39.466 38.460 0.056 0.000 1.200 279 Y HN 0.185 nan 8.280 nan 0.000 0.472 280 L N 2.808 124.152 121.223 0.202 0.000 2.370 280 L HA 0.902 5.233 4.340 -0.015 0.000 0.266 280 L C -0.472 176.475 176.870 0.128 0.000 1.002 280 L CA -1.204 53.724 54.840 0.146 0.000 0.818 280 L CB 2.026 44.154 42.059 0.115 0.000 1.325 280 L HN 0.676 nan 8.230 nan 0.000 0.418 281 A N 1.762 124.636 122.820 0.089 0.000 2.337 281 A HA 0.974 5.285 4.320 -0.015 0.000 0.331 281 A C -0.829 176.715 177.584 -0.067 0.000 1.137 281 A CA -0.452 51.611 52.037 0.043 0.000 0.807 281 A CB 1.774 20.826 19.000 0.086 0.000 1.250 281 A HN 0.811 nan 8.150 nan 0.000 0.468 282 A N 0.291 123.008 122.820 -0.173 0.000 2.459 282 A HA 0.742 5.053 4.320 -0.015 0.000 0.296 282 A C -0.434 176.834 177.584 -0.527 0.000 1.039 282 A CA 0.188 51.962 52.037 -0.439 0.000 0.698 282 A CB 1.135 19.743 19.000 -0.653 0.000 1.261 282 A HN 2.284 nan 8.150 nan 0.000 0.405 283 A N 2.327 124.890 122.820 -0.428 0.000 2.273 283 A HA 0.774 5.085 4.320 -0.015 0.000 0.320 283 A C -1.193 176.345 177.584 -0.076 0.000 1.358 283 A CA -0.206 51.734 52.037 -0.161 0.000 0.910 283 A CB -0.223 18.917 19.000 0.232 0.000 1.159 283 A HN 0.660 nan 8.150 nan 0.000 0.526 284 F N 2.297 122.237 119.950 -0.018 0.000 2.546 284 F HA 0.624 5.144 4.527 -0.012 0.000 0.320 284 F C -2.176 173.623 175.800 -0.002 0.000 1.076 284 F CA -2.736 55.256 58.000 -0.014 0.000 0.928 284 F CB 1.393 40.392 39.000 -0.001 0.000 1.189 284 F HN 0.312 nan 8.300 nan 0.000 0.465 285 P HA 0.173 nan 4.420 nan 0.000 0.282 285 P C -0.602 176.779 177.300 0.135 0.000 1.286 285 P CA -0.467 62.726 63.100 0.155 0.000 0.777 285 P CB 0.307 32.044 31.700 0.061 0.000 1.184 286 S N -0.375 115.387 115.700 0.103 0.000 2.568 286 S HA 0.312 4.773 4.470 -0.015 0.000 0.282 286 S C 0.602 175.205 174.600 0.004 0.000 1.338 286 S CA 0.473 58.718 58.200 0.074 0.000 1.045 286 S CB -0.676 62.553 63.200 0.050 0.000 0.873 286 S HN 0.730 nan 8.310 nan 0.000 0.516 287 A N 0.717 123.542 122.820 0.008 0.000 2.687 287 A HA -0.193 4.118 4.320 -0.015 0.000 0.299 287 A C 0.793 178.311 177.584 -0.110 0.000 1.497 287 A CA 0.628 52.642 52.037 -0.039 0.000 0.751 287 A CB -2.383 16.571 19.000 -0.078 0.000 1.048 287 A HN 0.905 nan 8.150 nan 0.000 0.464 288 C N -0.981 118.318 119.300 -0.003 0.000 3.115 288 C HA 0.563 5.014 4.460 -0.015 0.000 0.277 288 C C 1.808 176.968 174.990 0.282 0.000 1.460 288 C CA 0.225 59.258 59.018 0.025 0.000 1.789 288 C CB -0.656 27.037 27.740 -0.078 0.000 2.674 288 C HN 2.437 nan 8.230 nan 0.000 0.582 289 G N 2.041 111.005 108.800 0.273 0.000 2.204 289 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.244 289 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.244 289 G C 0.798 175.910 174.900 0.352 0.000 1.062 289 G CA 0.631 45.901 45.100 0.282 0.000 0.798 289 G HN 0.547 nan 8.290 nan 0.000 0.496 290 K N -0.674 119.942 120.400 0.360 0.000 1.984 290 K HA -0.060 4.251 4.320 -0.015 0.000 0.209 290 K C 2.647 179.351 176.600 0.174 0.000 1.046 290 K CA 1.949 58.450 56.287 0.356 0.000 0.934 290 K CB -0.258 32.374 32.500 0.220 0.000 0.717 290 K HN 0.314 nan 8.250 nan 0.000 0.438 291 T N 1.700 116.313 114.554 0.097 0.000 2.788 291 T HA -0.099 4.242 4.350 -0.015 0.000 0.268 291 T C 1.485 176.197 174.700 0.021 0.000 1.044 291 T CA 1.355 63.463 62.100 0.014 0.000 1.139 291 T CB -0.375 68.489 68.868 -0.007 0.000 0.867 291 T HN 0.339 nan 8.240 nan 0.000 0.454 292 N N 1.121 119.871 118.700 0.083 0.000 2.094 292 N HA -0.105 4.626 4.740 -0.015 0.000 0.191 292 N C 1.839 177.391 175.510 0.071 0.000 1.023 292 N CA 1.084 54.185 53.050 0.085 0.000 0.857 292 N CB -0.310 38.262 38.487 0.141 0.000 1.013 292 N HN 0.240 nan 8.380 nan 0.000 0.426 293 L N 1.279 122.581 121.223 0.131 0.000 2.109 293 L HA 0.059 4.390 4.340 -0.015 0.000 0.207 293 L C 2.296 179.218 176.870 0.086 0.000 1.086 293 L CA 1.160 56.085 54.840 0.142 0.000 0.760 293 L CB -0.537 41.724 42.059 0.337 0.000 0.910 293 L HN 0.050 nan 8.230 nan 0.000 0.437 294 A N 0.121 122.975 122.820 0.057 0.000 1.969 294 A HA -0.104 4.207 4.320 -0.015 0.000 0.218 294 A C 1.785 179.357 177.584 -0.021 0.000 1.169 294 A CA 1.736 53.783 52.037 0.017 0.000 0.635 294 A CB -0.580 18.411 19.000 -0.015 0.000 0.810 294 A HN 0.601 nan 8.150 nan 0.000 0.445 295 M N -1.542 118.025 119.600 -0.055 0.000 2.876 295 M HA 0.461 4.932 4.480 -0.015 0.000 0.367 295 M C 0.093 176.367 176.300 -0.044 0.000 1.242 295 M CA -0.265 54.990 55.300 -0.074 0.000 0.889 295 M CB 0.045 32.548 32.600 -0.161 0.000 1.353 295 M HN 0.280 nan 8.290 nan 0.000 0.511 296 M N 3.824 123.415 119.600 -0.014 0.000 2.249 296 M HA 0.158 4.629 4.480 -0.015 0.000 0.340 296 M C -0.527 175.764 176.300 -0.014 0.000 1.166 296 M CA 0.466 55.758 55.300 -0.013 0.000 1.115 296 M CB 0.608 33.203 32.600 -0.009 0.000 1.606 296 M HN 0.558 nan 8.290 nan 0.000 0.448 297 N N 5.811 124.496 118.700 -0.025 0.000 2.457 297 N HA 0.475 5.206 4.740 -0.015 0.000 0.250 297 N C -3.046 172.451 175.510 -0.020 0.000 0.982 297 N CA -1.579 51.460 53.050 -0.018 0.000 0.941 297 N CB 0.480 38.951 38.487 -0.027 0.000 1.120 297 N HN 0.355 nan 8.380 nan 0.000 0.505 298 P HA 0.121 nan 4.420 nan 0.000 0.269 298 P C 0.968 178.256 177.300 -0.020 0.000 1.209 298 P CA -0.172 62.918 63.100 -0.016 0.000 0.776 298 P CB 0.598 32.321 31.700 0.037 0.000 0.876 299 T N -1.148 113.374 114.554 -0.054 0.000 3.054 299 T HA 0.113 4.454 4.350 -0.015 0.000 0.259 299 T C 0.795 175.483 174.700 -0.021 0.000 1.092 299 T CA 0.212 62.282 62.100 -0.049 0.000 1.121 299 T CB -0.392 68.425 68.868 -0.084 0.000 0.912 299 T HN 0.156 nan 8.240 nan 0.000 0.489 300 L N 3.790 125.000 121.223 -0.021 0.000 2.361 300 L HA 0.316 4.647 4.340 -0.015 0.000 0.278 300 L C -2.079 174.901 176.870 0.182 0.000 1.113 300 L CA -2.202 52.664 54.840 0.045 0.000 0.849 300 L CB 0.197 42.203 42.059 -0.088 0.000 1.155 300 L HN 0.049 nan 8.230 nan 0.000 0.452 301 P HA -0.003 nan 4.420 nan 0.000 0.265 301 P C 0.825 178.214 177.300 0.148 0.000 1.193 301 P CA 0.584 63.753 63.100 0.115 0.000 0.765 301 P CB 0.931 32.670 31.700 0.066 0.000 0.823 302 G N 1.002 109.838 108.800 0.061 0.000 2.176 302 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.253 302 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.253 302 G C -0.497 174.303 174.900 -0.167 0.000 0.979 302 G CA -0.417 44.644 45.100 -0.065 0.000 0.641 302 G HN 0.430 nan 8.290 nan 0.000 0.530 303 W N 0.657 121.919 121.300 -0.064 0.000 2.496 303 W HA 0.749 5.401 4.660 -0.013 0.000 0.327 303 W C 0.481 176.970 176.519 -0.050 0.000 1.086 303 W CA -0.696 56.605 57.345 -0.073 0.000 1.222 303 W CB 1.282 30.700 29.460 -0.071 0.000 1.304 303 W HN 0.113 nan 8.180 nan 0.000 0.547 304 K N 1.595 122.103 120.400 0.181 0.000 2.422 304 K HA 0.697 5.008 4.320 -0.015 0.000 0.251 304 K C -1.786 174.888 176.600 0.124 0.000 0.933 304 K CA -0.683 55.670 56.287 0.111 0.000 0.798 304 K CB 1.932 34.456 32.500 0.041 0.000 1.238 304 K HN 0.309 nan 8.250 nan 0.000 0.428 305 V N 3.226 123.193 119.914 0.088 0.000 2.495 305 V HA 0.411 4.522 4.120 -0.015 0.000 0.298 305 V C -0.882 175.239 176.094 0.045 0.000 1.031 305 V CA -0.668 61.675 62.300 0.072 0.000 0.871 305 V CB 1.720 33.581 31.823 0.065 0.000 0.988 305 V HN 0.831 nan 8.190 nan 0.000 0.432 306 E N 2.027 122.254 120.200 0.044 0.000 2.288 306 E HA 0.441 4.782 4.350 -0.015 0.000 0.268 306 E C -1.384 175.266 176.600 0.083 0.000 0.885 306 E CA -0.567 55.866 56.400 0.055 0.000 0.767 306 E CB 2.416 32.156 29.700 0.067 0.000 1.220 306 E HN 0.691 nan 8.360 nan 0.000 0.427 307 C N 3.394 122.740 119.300 0.076 0.000 2.285 307 C HA 0.312 4.763 4.460 -0.015 0.000 0.335 307 C C 1.403 176.489 174.990 0.160 0.000 1.267 307 C CA -0.317 58.755 59.018 0.091 0.000 1.762 307 C CB -0.506 27.248 27.740 0.023 0.000 2.365 307 C HN 0.705 nan 8.230 nan 0.000 0.527 308 V N 5.471 125.519 119.914 0.224 0.000 2.426 308 V HA 0.352 4.463 4.120 -0.015 0.000 0.242 308 V C 1.454 177.707 176.094 0.265 0.000 1.036 308 V CA 1.562 64.035 62.300 0.289 0.000 1.044 308 V CB -0.428 31.564 31.823 0.282 0.000 0.688 308 V HN 1.042 nan 8.190 nan 0.000 0.462 309 G N -0.236 108.697 108.800 0.222 0.000 2.677 309 G HA2 0.474 4.425 3.960 -0.015 0.000 0.291 309 G HA3 0.474 4.425 3.960 -0.015 0.000 0.291 309 G C -0.968 174.045 174.900 0.189 0.000 1.435 309 G CA 0.420 45.665 45.100 0.242 0.000 0.826 309 G HN 0.152 nan 8.290 nan 0.000 0.491 310 D N -1.241 119.292 120.400 0.223 0.000 2.469 310 D HA 0.188 4.819 4.640 -0.015 0.000 0.215 310 D C 0.258 176.609 176.300 0.085 0.000 1.154 310 D CA 0.137 54.195 54.000 0.098 0.000 0.832 310 D CB 1.306 42.098 40.800 -0.012 0.000 1.008 310 D HN 0.307 nan 8.370 nan 0.000 0.506 311 D N -0.442 120.021 120.400 0.106 0.000 2.464 311 D HA 0.312 4.943 4.640 -0.015 0.000 0.272 311 D C -0.355 176.020 176.300 0.125 0.000 1.224 311 D CA 0.261 54.322 54.000 0.101 0.000 1.118 311 D CB 1.163 42.047 40.800 0.141 0.000 1.710 311 D HN 0.082 nan 8.370 nan 0.000 0.479 312 I N 1.029 121.663 120.570 0.107 0.000 2.582 312 I HA 0.684 4.845 4.170 -0.015 0.000 0.292 312 I C -1.089 175.094 176.117 0.110 0.000 1.066 312 I CA -1.014 60.362 61.300 0.127 0.000 1.053 312 I CB 2.308 40.347 38.000 0.066 0.000 1.241 312 I HN 0.048 nan 8.210 nan 0.000 0.421 313 A N 5.301 128.259 122.820 0.231 0.000 2.356 313 A HA 0.759 5.070 4.320 -0.015 0.000 0.310 313 A C -2.007 175.899 177.584 0.537 0.000 1.075 313 A CA -0.365 51.828 52.037 0.260 0.000 0.746 313 A CB 0.926 20.063 19.000 0.229 0.000 1.221 313 A HN 0.596 nan 8.150 nan 0.000 0.443 314 W N 2.244 123.652 121.300 0.180 0.000 2.417 314 W HA 0.690 5.341 4.660 -0.016 0.000 0.315 314 W C -0.359 176.248 176.519 0.146 0.000 1.045 314 W CA -1.032 56.473 57.345 0.267 0.000 1.221 314 W CB 1.137 30.704 29.460 0.179 0.000 1.309 314 W HN 0.521 nan 8.180 nan 0.000 0.453 315 M N 3.517 123.354 119.600 0.394 0.000 2.395 315 M HA 0.489 4.960 4.480 -0.015 0.000 0.307 315 M C -0.526 175.832 176.300 0.097 0.000 1.091 315 M CA -0.892 54.490 55.300 0.136 0.000 0.919 315 M CB 3.166 35.789 32.600 0.039 0.000 1.662 315 M HN 0.260 nan 8.290 nan 0.000 0.440 316 K N 2.160 122.525 120.400 -0.058 0.000 2.535 316 K HA 0.540 4.852 4.320 -0.015 0.000 0.251 316 K C -1.776 174.743 176.600 -0.135 0.000 0.942 316 K CA -0.534 55.732 56.287 -0.034 0.000 0.798 316 K CB 1.951 34.444 32.500 -0.011 0.000 1.267 316 K HN 0.495 nan 8.250 nan 0.000 0.434 317 F N 3.353 123.300 119.950 -0.004 0.000 2.538 317 F HA 0.039 4.557 4.527 -0.015 0.000 0.371 317 F C 1.147 176.929 175.800 -0.030 0.000 1.087 317 F CA 0.326 58.306 58.000 -0.034 0.000 1.250 317 F CB 0.440 39.402 39.000 -0.063 0.000 1.110 317 F HN 0.597 nan 8.300 nan 0.000 0.570 318 D N 1.942 122.424 120.400 0.135 0.000 2.506 318 D HA 0.352 4.983 4.640 -0.015 0.000 0.272 318 D C 1.010 177.347 176.300 0.063 0.000 1.214 318 D CA -0.353 53.686 54.000 0.064 0.000 1.067 318 D CB 0.287 41.099 40.800 0.021 0.000 1.117 318 D HN 0.454 nan 8.370 nan 0.000 0.578 319 A N -0.771 122.066 122.820 0.028 0.000 2.076 319 A HA -0.198 4.113 4.320 -0.015 0.000 0.220 319 A C 1.798 179.388 177.584 0.010 0.000 1.160 319 A CA 1.281 53.326 52.037 0.014 0.000 0.653 319 A CB -0.611 18.391 19.000 0.003 0.000 0.801 319 A HN 0.487 nan 8.150 nan 0.000 0.455 320 Q N -1.747 118.065 119.800 0.019 0.000 2.424 320 Q HA 0.190 4.521 4.340 -0.015 0.000 0.204 320 Q C 1.290 177.305 176.000 0.024 0.000 0.933 320 Q CA 0.858 56.670 55.803 0.015 0.000 0.929 320 Q CB -0.006 28.741 28.738 0.015 0.000 1.037 320 Q HN 1.052 nan 8.270 nan 0.000 0.511 321 G N 1.456 110.289 108.800 0.056 0.000 2.157 321 G HA2 -0.196 3.755 3.960 -0.015 0.000 0.239 321 G HA3 -0.196 3.755 3.960 -0.015 0.000 0.239 321 G C -0.040 174.997 174.900 0.229 0.000 0.982 321 G CA -0.217 44.932 45.100 0.081 0.000 0.650 321 G HN 0.275 nan 8.290 nan 0.000 0.527 322 N N 0.309 119.108 118.700 0.165 0.000 2.520 322 N HA 0.355 5.086 4.740 -0.015 0.000 0.273 322 N C -0.100 175.450 175.510 0.067 0.000 1.155 322 N CA -0.302 52.821 53.050 0.121 0.000 0.967 322 N CB 1.789 40.302 38.487 0.043 0.000 1.092 322 N HN 0.237 nan 8.380 nan 0.000 0.457 323 L N 3.718 124.881 121.223 -0.100 0.000 2.363 323 L HA 0.158 4.490 4.340 -0.015 0.000 0.286 323 L C 0.222 176.944 176.870 -0.246 0.000 1.106 323 L CA 0.073 54.611 54.840 -0.503 0.000 0.859 323 L CB -0.296 41.370 42.059 -0.655 0.000 1.223 323 L HN 0.264 nan 8.230 nan 0.000 0.446 324 R N 4.363 124.742 120.500 -0.201 0.000 2.312 324 R HA 0.756 5.087 4.340 -0.015 0.000 0.311 324 R C -0.638 175.601 176.300 -0.101 0.000 1.004 324 R CA -0.491 55.533 56.100 -0.127 0.000 0.902 324 R CB 1.446 31.687 30.300 -0.098 0.000 1.073 324 R HN 0.721 nan 8.270 nan 0.000 0.457 325 A N 4.078 126.848 122.820 -0.083 0.000 2.365 325 A HA 0.695 5.006 4.320 -0.015 0.000 0.318 325 A C -0.293 177.271 177.584 -0.032 0.000 1.091 325 A CA -0.870 51.156 52.037 -0.019 0.000 0.763 325 A CB 0.942 19.953 19.000 0.019 0.000 1.248 325 A HN 0.798 nan 8.150 nan 0.000 0.442 326 I N -0.662 119.918 120.570 0.016 0.000 2.740 326 I HA 0.592 4.753 4.170 -0.015 0.000 0.303 326 I C -0.424 175.682 176.117 -0.019 0.000 1.044 326 I CA -1.008 60.278 61.300 -0.023 0.000 1.064 326 I CB 2.125 40.089 38.000 -0.061 0.000 1.249 326 I HN 0.482 nan 8.210 nan 0.000 0.433 327 N N 5.952 124.641 118.700 -0.019 0.000 2.408 327 N HA 0.355 5.086 4.740 -0.015 0.000 0.257 327 N C -1.770 173.623 175.510 -0.195 0.000 1.064 327 N CA -2.523 50.502 53.050 -0.040 0.000 0.952 327 N CB 0.968 39.524 38.487 0.115 0.000 1.093 327 N HN 0.471 nan 8.380 nan 0.000 0.490 328 P HA 0.010 nan 4.420 nan 0.000 0.245 328 P C -0.508 176.535 177.300 -0.429 0.000 1.212 328 P CA 0.745 63.422 63.100 -0.705 0.000 0.774 328 P CB 0.482 31.225 31.700 -1.594 0.000 0.999 329 E N -0.192 119.861 120.200 -0.246 0.000 2.239 329 E HA 0.224 4.565 4.350 -0.015 0.000 0.261 329 E C 0.113 176.686 176.600 -0.045 0.000 1.016 329 E CA -0.547 55.757 56.400 -0.159 0.000 0.882 329 E CB 0.565 30.188 29.700 -0.129 0.000 1.190 329 E HN -0.167 nan 8.360 nan 0.000 0.415 330 N N -0.847 117.810 118.700 -0.072 0.000 2.159 330 N HA 0.179 4.910 4.740 -0.015 0.000 0.217 330 N C -0.670 174.738 175.510 -0.171 0.000 1.223 330 N CA 0.054 53.112 53.050 0.014 0.000 0.896 330 N CB 1.258 39.735 38.487 -0.017 0.000 1.064 330 N HN 0.499 nan 8.380 nan 0.000 0.518 331 G N -1.079 107.532 108.800 -0.316 0.000 2.663 331 G HA2 0.481 4.432 3.960 -0.015 0.000 0.299 331 G HA3 0.481 4.432 3.960 -0.015 0.000 0.299 331 G C -1.833 172.767 174.900 -0.501 0.000 1.372 331 G CA -0.631 44.169 45.100 -0.499 0.000 0.781 331 G HN -0.011 nan 8.290 nan 0.000 0.491 332 F N -0.045 119.924 119.950 0.031 0.000 2.444 332 F HA 0.597 5.116 4.527 -0.014 0.000 0.342 332 F C -0.619 175.247 175.800 0.111 0.000 1.121 332 F CA -1.284 56.767 58.000 0.084 0.000 0.997 332 F CB 2.134 41.225 39.000 0.152 0.000 1.130 332 F HN 0.282 nan 8.300 nan 0.000 0.454 333 F N 2.991 122.961 119.950 0.033 0.000 2.366 333 F HA 0.696 5.214 4.527 -0.014 0.000 0.357 333 F C 0.223 175.825 175.800 -0.331 0.000 1.107 333 F CA -0.883 57.020 58.000 -0.161 0.000 1.208 333 F CB 0.187 39.117 39.000 -0.116 0.000 1.464 333 F HN 0.490 nan 8.300 nan 0.000 0.501 334 G N 2.747 110.917 108.800 -1.050 0.000 2.389 334 G HA2 0.481 4.432 3.960 -0.015 0.000 0.328 334 G HA3 0.481 4.432 3.960 -0.015 0.000 0.328 334 G C -1.009 173.136 174.900 -1.258 0.000 1.133 334 G CA -0.724 43.683 45.100 -1.156 0.000 0.891 334 G HN 0.253 nan 8.290 nan 0.000 0.485 335 V N 1.975 121.496 119.914 -0.656 0.000 2.493 335 V HA 0.182 4.293 4.120 -0.015 0.000 0.292 335 V C 1.558 177.351 176.094 -0.502 0.000 1.016 335 V CA 0.728 62.736 62.300 -0.486 0.000 1.097 335 V CB 0.535 32.203 31.823 -0.258 0.000 0.947 335 V HN 0.987 nan 8.190 nan 0.000 0.479 336 A N 8.090 130.569 122.820 -0.568 0.000 1.854 336 A HA 0.117 4.428 4.320 -0.015 0.000 0.214 336 A C -1.240 175.698 177.584 -1.077 0.000 1.192 336 A CA 0.726 52.263 52.037 -0.834 0.000 0.611 336 A CB -1.178 17.223 19.000 -0.999 0.000 0.832 336 A HN 0.724 nan 8.150 nan 0.000 0.442 337 P HA 0.282 nan 4.420 nan 0.000 0.265 337 P C 0.732 177.933 177.300 -0.165 0.000 1.193 337 P CA 1.780 64.666 63.100 -0.356 0.000 0.765 337 P CB 0.540 32.148 31.700 -0.154 0.000 0.823 338 G N 1.661 110.490 108.800 0.047 0.000 2.194 338 G HA2 -0.204 3.748 3.960 -0.015 0.000 0.236 338 G HA3 -0.204 3.748 3.960 -0.015 0.000 0.236 338 G C 0.170 175.134 174.900 0.106 0.000 0.987 338 G CA -0.098 45.051 45.100 0.081 0.000 0.635 338 G HN 0.567 nan 8.290 nan 0.000 0.520 339 T N 2.156 116.790 114.554 0.132 0.000 2.727 339 T HA 0.573 4.914 4.350 -0.015 0.000 0.295 339 T C 0.467 175.352 174.700 0.308 0.000 0.915 339 T CA 0.688 62.902 62.100 0.189 0.000 1.066 339 T CB 1.168 70.120 68.868 0.140 0.000 0.891 339 T HN 1.229 nan 8.240 nan 0.000 0.516 340 S N 1.815 117.573 115.700 0.096 0.000 2.704 340 S HA 0.487 4.948 4.470 -0.015 0.000 0.296 340 S C 1.125 175.687 174.600 -0.063 0.000 1.138 340 S CA -0.907 57.299 58.200 0.011 0.000 0.875 340 S CB 1.129 64.302 63.200 -0.045 0.000 1.151 340 S HN 0.178 nan 8.310 nan 0.000 0.500 341 V N 1.940 121.803 119.914 -0.086 0.000 2.594 341 V HA -0.182 3.929 4.120 -0.015 0.000 0.253 341 V C 2.518 178.520 176.094 -0.152 0.000 1.069 341 V CA 2.391 64.630 62.300 -0.103 0.000 1.082 341 V CB -1.189 30.581 31.823 -0.088 0.000 0.680 341 V HN 0.985 nan 8.190 nan 0.000 0.469 342 K N 0.640 120.917 120.400 -0.206 0.000 2.211 342 K HA -0.073 4.238 4.320 -0.015 0.000 0.201 342 K C 2.007 178.281 176.600 -0.544 0.000 1.052 342 K CA 1.463 57.556 56.287 -0.322 0.000 0.973 342 K CB -0.532 31.778 32.500 -0.317 0.000 0.766 342 K HN 0.532 nan 8.250 nan 0.000 0.466 343 T N -1.917 112.333 114.554 -0.506 0.000 3.009 343 T HA 0.018 4.359 4.350 -0.015 0.000 0.258 343 T C 0.829 175.414 174.700 -0.191 0.000 1.063 343 T CA 0.430 62.192 62.100 -0.564 0.000 1.139 343 T CB -0.040 68.682 68.868 -0.244 0.000 0.890 343 T HN 0.169 nan 8.240 nan 0.000 0.471 344 N N 1.248 119.867 118.700 -0.135 0.000 2.785 344 N HA 0.269 5.000 4.740 -0.015 0.000 0.224 344 N C -2.556 172.900 175.510 -0.090 0.000 1.448 344 N CA -1.497 51.505 53.050 -0.079 0.000 0.748 344 N CB 1.611 40.078 38.487 -0.034 0.000 1.385 344 N HN 0.048 nan 8.380 nan 0.000 0.538 345 P HA -0.086 nan 4.420 nan 0.000 0.216 345 P C 0.880 178.128 177.300 -0.086 0.000 1.150 345 P CA 1.050 64.097 63.100 -0.089 0.000 0.837 345 P CB 0.583 32.231 31.700 -0.086 0.000 0.786 346 N N 0.193 118.839 118.700 -0.090 0.000 2.188 346 N HA -0.090 4.641 4.740 -0.015 0.000 0.184 346 N C 1.904 177.335 175.510 -0.132 0.000 1.018 346 N CA 1.437 54.429 53.050 -0.097 0.000 0.858 346 N CB -0.739 37.693 38.487 -0.092 0.000 0.989 346 N HN 0.116 nan 8.380 nan 0.000 0.426 347 A N 1.733 124.455 122.820 -0.162 0.000 1.902 347 A HA -0.078 4.233 4.320 -0.015 0.000 0.217 347 A C 2.152 179.586 177.584 -0.251 0.000 1.181 347 A CA 0.804 52.691 52.037 -0.248 0.000 0.623 347 A CB -0.397 18.459 19.000 -0.241 0.000 0.818 347 A HN 0.093 nan 8.150 nan 0.000 0.443 348 I N 0.079 120.558 120.570 -0.151 0.000 2.163 348 I HA -0.234 3.927 4.170 -0.015 0.000 0.243 348 I C 2.409 178.459 176.117 -0.111 0.000 1.085 348 I CA 2.164 63.400 61.300 -0.106 0.000 1.347 348 I CB -1.111 36.849 38.000 -0.066 0.000 1.044 348 I HN 0.353 nan 8.210 nan 0.000 0.408 349 K N 1.289 121.631 120.400 -0.096 0.000 2.057 349 K HA -0.135 4.176 4.320 -0.015 0.000 0.207 349 K C 1.985 178.539 176.600 -0.077 0.000 1.049 349 K CA 1.938 58.181 56.287 -0.074 0.000 0.931 349 K CB -0.537 31.929 32.500 -0.057 0.000 0.714 349 K HN 0.255 nan 8.250 nan 0.000 0.440 350 T N 1.449 115.944 114.554 -0.099 0.000 2.746 350 T HA -0.115 4.226 4.350 -0.015 0.000 0.267 350 T C 1.575 176.216 174.700 -0.099 0.000 1.039 350 T CA 1.631 63.684 62.100 -0.077 0.000 1.142 350 T CB -0.393 68.442 68.868 -0.054 0.000 0.866 350 T HN 0.540 nan 8.240 nan 0.000 0.444 351 I N -0.873 119.595 120.570 -0.170 0.000 3.812 351 I HA 0.255 4.416 4.170 -0.015 0.000 0.320 351 I C 1.655 177.737 176.117 -0.058 0.000 1.276 351 I CA 0.252 61.453 61.300 -0.164 0.000 1.164 351 I CB -0.373 37.444 38.000 -0.305 0.000 1.009 351 I HN 0.090 nan 8.210 nan 0.000 0.431 352 Q N 2.429 122.168 119.800 -0.102 0.000 2.425 352 Q HA 0.114 4.445 4.340 -0.015 0.000 0.204 352 Q C 0.035 176.012 176.000 -0.037 0.000 0.933 352 Q CA 0.467 56.168 55.803 -0.171 0.000 0.939 352 Q CB 0.343 29.008 28.738 -0.121 0.000 1.044 352 Q HN 0.681 nan 8.270 nan 0.000 0.513 353 K N -1.212 119.199 120.400 0.019 0.000 2.532 353 K HA 0.301 4.612 4.320 -0.015 0.000 0.265 353 K C -0.711 175.946 176.600 0.094 0.000 0.948 353 K CA -0.882 55.454 56.287 0.082 0.000 0.842 353 K CB 1.110 33.656 32.500 0.075 0.000 1.392 353 K HN -0.225 nan 8.250 nan 0.000 0.436 354 N N 0.019 118.812 118.700 0.156 0.000 2.735 354 N HA -0.130 4.601 4.740 -0.015 0.000 0.248 354 N C -1.294 174.323 175.510 0.180 0.000 1.083 354 N CA 1.516 54.689 53.050 0.205 0.000 0.703 354 N CB -1.303 37.275 38.487 0.152 0.000 1.005 354 N HN 0.778 nan 8.380 nan 0.000 0.550 355 T N 0.660 115.313 114.554 0.165 0.000 2.841 355 T HA 0.655 4.996 4.350 -0.015 0.000 0.283 355 T C 0.650 175.382 174.700 0.054 0.000 1.000 355 T CA -0.479 61.619 62.100 -0.002 0.000 0.977 355 T CB 1.924 70.651 68.868 -0.235 0.000 0.979 355 T HN 0.056 nan 8.240 nan 0.000 0.446 356 I N 3.221 123.787 120.570 -0.007 0.000 2.336 356 I HA 0.448 4.609 4.170 -0.015 0.000 0.292 356 I C -0.845 175.248 176.117 -0.041 0.000 0.991 356 I CA -0.646 60.730 61.300 0.128 0.000 1.227 356 I CB 0.880 38.959 38.000 0.132 0.000 1.366 356 I HN 0.497 nan 8.210 nan 0.000 0.466 357 F N 3.301 123.427 119.950 0.293 0.000 2.450 357 F HA 0.522 5.040 4.527 -0.016 0.000 0.332 357 F C 0.409 176.357 175.800 0.247 0.000 1.093 357 F CA -0.494 57.657 58.000 0.253 0.000 1.003 357 F CB 2.019 41.189 39.000 0.283 0.000 1.151 357 F HN 0.237 nan 8.300 nan 0.000 0.474 358 T N 2.583 117.341 114.554 0.339 0.000 2.879 358 T HA 0.254 4.596 4.350 -0.015 0.000 0.290 358 T C -0.329 174.473 174.700 0.170 0.000 0.993 358 T CA -0.813 61.431 62.100 0.240 0.000 0.975 358 T CB 1.004 69.975 68.868 0.170 0.000 0.981 358 T HN 0.612 nan 8.240 nan 0.000 0.439 359 N N 0.144 118.951 118.700 0.178 0.000 2.741 359 N HA -0.142 4.589 4.740 -0.015 0.000 0.251 359 N C 0.115 175.725 175.510 0.165 0.000 1.112 359 N CA 1.179 54.331 53.050 0.169 0.000 0.750 359 N CB -1.775 36.659 38.487 -0.088 0.000 1.119 359 N HN 0.691 nan 8.380 nan 0.000 0.561 360 V N -3.180 116.877 119.914 0.239 0.000 3.109 360 V HA 0.912 5.023 4.120 -0.015 0.000 0.317 360 V C 0.958 177.202 176.094 0.250 0.000 1.074 360 V CA -0.555 61.904 62.300 0.266 0.000 1.033 360 V CB 1.644 33.712 31.823 0.408 0.000 1.111 360 V HN 0.271 nan 8.190 nan 0.000 0.458 361 A N 1.151 124.090 122.820 0.198 0.000 2.332 361 A HA 0.567 4.878 4.320 -0.015 0.000 0.258 361 A C 0.087 177.727 177.584 0.094 0.000 1.087 361 A CA -0.316 51.791 52.037 0.117 0.000 0.802 361 A CB 0.346 19.361 19.000 0.025 0.000 1.042 361 A HN 1.064 nan 8.150 nan 0.000 0.489 362 E N 0.214 120.447 120.200 0.056 0.000 2.210 362 E HA 0.474 4.815 4.350 -0.015 0.000 0.266 362 E C -0.182 176.405 176.600 -0.021 0.000 0.883 362 E CA -0.544 55.867 56.400 0.018 0.000 0.761 362 E CB 1.308 31.024 29.700 0.027 0.000 1.156 362 E HN 0.798 nan 8.360 nan 0.000 0.412 363 T N 0.846 115.363 114.554 -0.061 0.000 2.847 363 T HA 0.181 4.522 4.350 -0.015 0.000 0.279 363 T C 1.114 175.761 174.700 -0.088 0.000 0.984 363 T CA -0.449 61.590 62.100 -0.100 0.000 0.988 363 T CB 1.463 70.248 68.868 -0.138 0.000 1.040 363 T HN 0.342 nan 8.240 nan 0.000 0.528 364 S N 1.077 116.726 115.700 -0.086 0.000 2.400 364 S HA -0.113 4.348 4.470 -0.015 0.000 0.232 364 S C 1.416 175.965 174.600 -0.084 0.000 1.025 364 S CA 1.356 59.513 58.200 -0.071 0.000 0.993 364 S CB -0.507 62.655 63.200 -0.064 0.000 0.808 364 S HN 0.964 nan 8.310 nan 0.000 0.478 365 D N 0.150 120.484 120.400 -0.109 0.000 2.325 365 D HA 0.266 4.897 4.640 -0.015 0.000 0.225 365 D C 1.024 177.215 176.300 -0.181 0.000 1.096 365 D CA 0.468 54.391 54.000 -0.129 0.000 0.844 365 D CB -0.660 40.065 40.800 -0.126 0.000 0.925 365 D HN 0.351 nan 8.370 nan 0.000 0.513 366 G N -0.715 107.981 108.800 -0.173 0.000 2.171 366 G HA2 -0.077 3.874 3.960 -0.015 0.000 0.238 366 G HA3 -0.077 3.874 3.960 -0.015 0.000 0.238 366 G C 0.479 175.172 174.900 -0.345 0.000 1.039 366 G CA -0.140 44.832 45.100 -0.213 0.000 0.759 366 G HN 0.782 nan 8.290 nan 0.000 0.501 367 G N -1.607 107.020 108.800 -0.287 0.000 2.552 367 G HA2 0.913 4.864 3.960 -0.015 0.000 0.318 367 G HA3 0.913 4.864 3.960 -0.015 0.000 0.318 367 G C 0.202 175.077 174.900 -0.042 0.000 1.240 367 G CA 0.070 45.009 45.100 -0.268 0.000 1.002 367 G HN 1.542 nan 8.290 nan 0.000 0.493 368 V N -2.684 117.257 119.914 0.045 0.000 2.732 368 V HA 0.828 4.939 4.120 -0.015 0.000 0.310 368 V C -1.118 174.851 176.094 -0.208 0.000 1.053 368 V CA -1.160 61.056 62.300 -0.140 0.000 0.957 368 V CB 1.493 33.067 31.823 -0.415 0.000 1.018 368 V HN 0.662 nan 8.190 nan 0.000 0.452 369 Y N 2.887 122.976 120.300 -0.352 0.000 2.544 369 Y HA 0.800 5.341 4.550 -0.015 0.000 0.342 369 Y C -1.182 174.600 175.900 -0.197 0.000 1.062 369 Y CA -0.888 56.941 58.100 -0.451 0.000 1.023 369 Y CB 2.250 40.554 38.460 -0.260 0.000 1.308 369 Y HN 1.098 nan 8.280 nan 0.000 0.457 370 W N 1.191 122.267 121.300 -0.374 0.000 2.989 370 W HA 0.620 5.270 4.660 -0.017 0.000 0.344 370 W C -1.571 174.766 176.519 -0.303 0.000 1.233 370 W CA -1.113 56.080 57.345 -0.254 0.000 1.187 370 W CB 0.236 29.605 29.460 -0.152 0.000 1.443 370 W HN 0.343 nan 8.180 nan 0.000 0.573 371 E N 0.981 121.264 120.200 0.139 0.000 2.465 371 E HA 0.401 4.742 4.350 -0.015 0.000 0.260 371 E C 1.131 177.829 176.600 0.163 0.000 0.980 371 E CA 2.225 58.684 56.400 0.098 0.000 0.927 371 E CB 0.333 30.083 29.700 0.083 0.000 0.934 371 E HN 1.181 nan 8.360 nan 0.000 0.459 372 G N 3.051 111.897 108.800 0.077 0.000 2.143 372 G HA2 -0.334 3.617 3.960 -0.015 0.000 0.248 372 G HA3 -0.334 3.617 3.960 -0.015 0.000 0.248 372 G C 0.836 175.779 174.900 0.071 0.000 0.991 372 G CA 0.355 45.503 45.100 0.081 0.000 0.689 372 G HN 0.629 nan 8.290 nan 0.000 0.522 373 I N 0.200 120.718 120.570 -0.086 0.000 2.614 373 I HA 0.020 4.181 4.170 -0.015 0.000 0.258 373 I C 0.859 176.852 176.117 -0.206 0.000 1.189 373 I CA 1.263 62.393 61.300 -0.283 0.000 1.462 373 I CB -0.069 37.314 38.000 -1.029 0.000 1.092 373 I HN 0.237 nan 8.210 nan 0.000 0.442 374 D N 2.310 122.622 120.400 -0.148 0.000 2.708 374 D HA -0.255 4.376 4.640 -0.015 0.000 0.236 374 D C 0.088 176.341 176.300 -0.079 0.000 1.146 374 D CA 0.999 54.951 54.000 -0.081 0.000 0.662 374 D CB -1.222 39.538 40.800 -0.067 0.000 1.059 374 D HN 0.654 nan 8.370 nan 0.000 0.428 375 E N 0.282 120.430 120.200 -0.086 0.000 2.316 375 E HA 0.386 4.727 4.350 -0.015 0.000 0.254 375 E C -2.670 173.978 176.600 0.079 0.000 0.902 375 E CA -1.825 54.556 56.400 -0.032 0.000 0.801 375 E CB 1.455 31.106 29.700 -0.081 0.000 1.270 375 E HN -0.205 nan 8.360 nan 0.000 0.414 376 P HA 0.057 nan 4.420 nan 0.000 0.267 376 P C -0.907 176.427 177.300 0.056 0.000 1.200 376 P CA 0.094 63.238 63.100 0.073 0.000 0.772 376 P CB 0.523 32.241 31.700 0.031 0.000 0.855 377 L N 1.389 122.624 121.223 0.020 0.000 2.322 377 L HA 0.571 4.902 4.340 -0.015 0.000 0.279 377 L C 0.685 177.532 176.870 -0.039 0.000 1.036 377 L CA -1.255 53.562 54.840 -0.038 0.000 0.807 377 L CB 1.314 43.289 42.059 -0.140 0.000 1.226 377 L HN 0.388 nan 8.230 nan 0.000 0.433 378 A N 4.356 127.152 122.820 -0.040 0.000 2.531 378 A HA 0.301 4.612 4.320 -0.015 0.000 0.236 378 A C -2.133 175.425 177.584 -0.043 0.000 1.062 378 A CA -0.770 51.245 52.037 -0.036 0.000 0.760 378 A CB -0.727 18.251 19.000 -0.037 0.000 0.995 378 A HN 0.471 nan 8.150 nan 0.000 0.501 379 P HA 0.253 nan 4.420 nan 0.000 0.264 379 P C 0.912 178.188 177.300 -0.039 0.000 1.193 379 P CA 1.323 64.401 63.100 -0.036 0.000 0.763 379 P CB 0.857 32.540 31.700 -0.029 0.000 0.810 380 G N 1.717 110.492 108.800 -0.043 0.000 2.339 380 G HA2 -0.201 3.750 3.960 -0.015 0.000 0.209 380 G HA3 -0.201 3.750 3.960 -0.015 0.000 0.209 380 G C -0.108 174.761 174.900 -0.052 0.000 1.015 380 G CA -0.185 44.889 45.100 -0.043 0.000 0.635 380 G HN 0.534 nan 8.290 nan 0.000 0.499 381 V N 3.472 123.348 119.914 -0.063 0.000 2.470 381 V HA 0.524 4.636 4.120 -0.015 0.000 0.276 381 V C 1.118 177.158 176.094 -0.089 0.000 1.040 381 V CA 0.752 63.004 62.300 -0.081 0.000 1.008 381 V CB 0.729 32.492 31.823 -0.099 0.000 0.990 381 V HN 0.848 nan 8.190 nan 0.000 0.477 382 T N 3.450 117.959 114.554 -0.076 0.000 2.937 382 T HA 0.815 5.156 4.350 -0.015 0.000 0.283 382 T C -0.577 174.089 174.700 -0.057 0.000 1.012 382 T CA -0.805 61.262 62.100 -0.055 0.000 0.997 382 T CB 1.808 70.659 68.868 -0.028 0.000 1.136 382 T HN 0.308 nan 8.240 nan 0.000 0.551 383 I N 1.045 121.620 120.570 0.009 0.000 2.466 383 I HA 0.347 4.508 4.170 -0.015 0.000 0.289 383 I C -0.313 175.872 176.117 0.115 0.000 1.026 383 I CA -0.844 60.481 61.300 0.041 0.000 1.078 383 I CB 2.428 40.499 38.000 0.119 0.000 1.249 383 I HN 0.672 nan 8.210 nan 0.000 0.429 384 T N 4.143 118.736 114.554 0.066 0.000 2.749 384 T HA 0.276 4.617 4.350 -0.015 0.000 0.287 384 T C 0.358 175.098 174.700 0.067 0.000 0.970 384 T CA -0.594 61.553 62.100 0.077 0.000 0.980 384 T CB 1.129 70.024 68.868 0.045 0.000 0.924 384 T HN 0.750 nan 8.240 nan 0.000 0.456 385 S N 3.863 119.609 115.700 0.076 0.000 2.606 385 S HA 0.100 4.561 4.470 -0.015 0.000 0.257 385 S C 1.546 176.189 174.600 0.071 0.000 1.327 385 S CA -0.852 57.355 58.200 0.013 0.000 0.984 385 S CB 0.309 63.509 63.200 0.000 0.000 0.941 385 S HN 0.915 nan 8.310 nan 0.000 0.576 386 W N 0.463 121.746 121.300 -0.029 0.000 2.525 386 W HA 0.102 4.753 4.660 -0.015 0.000 0.259 386 W C 0.575 177.101 176.519 0.011 0.000 1.253 386 W CA 0.539 57.889 57.345 0.008 0.000 1.262 386 W CB -0.781 28.692 29.460 0.023 0.000 1.122 386 W HN 0.624 nan 8.180 nan 0.000 0.607 387 K N 1.311 121.259 120.400 -0.753 0.000 2.476 387 K HA -0.083 4.229 4.320 -0.015 0.000 0.196 387 K C 0.343 176.769 176.600 -0.290 0.000 1.025 387 K CA 0.294 56.151 56.287 -0.717 0.000 1.138 387 K CB -0.575 31.498 32.500 -0.712 0.000 0.860 387 K HN -0.055 nan 8.250 nan 0.000 0.515 388 N N 1.869 120.480 118.700 -0.149 0.000 2.740 388 N HA -0.183 4.548 4.740 -0.015 0.000 0.248 388 N C -1.547 173.942 175.510 -0.035 0.000 1.062 388 N CA 0.983 54.001 53.050 -0.054 0.000 0.704 388 N CB -0.856 37.607 38.487 -0.040 0.000 0.968 388 N HN 0.223 nan 8.380 nan 0.000 0.547 389 K N -0.099 120.292 120.400 -0.015 0.000 2.435 389 K HA 0.352 4.663 4.320 -0.015 0.000 0.251 389 K C -0.454 176.197 176.600 0.084 0.000 0.954 389 K CA -0.905 55.396 56.287 0.023 0.000 0.820 389 K CB 1.404 33.914 32.500 0.016 0.000 1.292 389 K HN 0.161 nan 8.250 nan 0.000 0.436 390 E N 1.108 121.352 120.200 0.074 0.000 2.452 390 E HA -0.011 4.330 4.350 -0.015 0.000 0.261 390 E C -1.591 175.114 176.600 0.175 0.000 0.987 390 E CA 0.415 56.873 56.400 0.097 0.000 0.926 390 E CB 0.444 30.169 29.700 0.042 0.000 0.934 390 E HN 0.370 nan 8.360 nan 0.000 0.452 391 W N 5.004 126.297 121.300 -0.012 0.000 2.883 391 W HA 0.470 5.119 4.660 -0.020 0.000 0.335 391 W C -1.023 175.490 176.519 -0.008 0.000 1.083 391 W CA -0.817 56.531 57.345 0.004 0.000 1.233 391 W CB 1.206 30.686 29.460 0.035 0.000 1.412 391 W HN 0.382 nan 8.180 nan 0.000 0.490 392 R N 6.137 126.191 120.500 -0.743 0.000 2.686 392 R HA 0.335 4.666 4.340 -0.015 0.000 0.286 392 R C -1.736 173.705 176.300 -1.432 0.000 0.969 392 R CA -1.926 53.725 56.100 -0.747 0.000 0.898 392 R CB 2.620 32.679 30.300 -0.402 0.000 1.183 392 R HN 0.240 nan 8.270 nan 0.000 0.456 393 P HA -0.104 nan 4.420 nan 0.000 0.234 393 P C 0.264 177.329 177.300 -0.391 0.000 1.162 393 P CA 0.917 63.603 63.100 -0.690 0.000 0.759 393 P CB 0.507 32.135 31.700 -0.121 0.000 0.813 394 Q N -0.252 119.309 119.800 -0.397 0.000 2.432 394 Q HA 0.027 4.358 4.340 -0.015 0.000 0.205 394 Q C 0.213 176.086 176.000 -0.211 0.000 0.945 394 Q CA 0.559 56.225 55.803 -0.229 0.000 0.924 394 Q CB -0.522 28.108 28.738 -0.181 0.000 1.016 394 Q HN 0.313 nan 8.270 nan 0.000 0.503 395 D N -0.175 120.020 120.400 -0.340 0.000 2.339 395 D HA 0.009 4.640 4.640 -0.015 0.000 0.245 395 D C 0.563 176.856 176.300 -0.011 0.000 1.115 395 D CA 0.040 53.924 54.000 -0.193 0.000 0.917 395 D CB 0.780 41.404 40.800 -0.293 0.000 1.192 395 D HN 0.038 nan 8.370 nan 0.000 0.428 396 E N 0.028 120.254 120.200 0.044 0.000 2.152 396 E HA -0.066 4.275 4.350 -0.015 0.000 0.192 396 E C 0.044 176.741 176.600 0.162 0.000 0.983 396 E CA 0.614 57.067 56.400 0.088 0.000 0.818 396 E CB 0.327 30.064 29.700 0.061 0.000 0.758 396 E HN 0.390 nan 8.360 nan 0.000 0.467 397 E N 1.597 121.932 120.200 0.225 0.000 2.301 397 E HA 0.147 4.488 4.350 -0.015 0.000 0.275 397 E C -2.233 174.647 176.600 0.467 0.000 1.030 397 E CA -2.024 54.553 56.400 0.295 0.000 0.852 397 E CB 0.924 30.791 29.700 0.278 0.000 1.060 397 E HN 0.069 nan 8.360 nan 0.000 0.401 398 P HA 0.002 nan 4.420 nan 0.000 0.272 398 P C 1.042 178.345 177.300 0.005 0.000 1.223 398 P CA -0.147 63.091 63.100 0.230 0.000 0.784 398 P CB 0.636 32.388 31.700 0.086 0.000 0.923 399 C N 0.344 119.283 119.300 -0.602 0.000 2.446 399 C HA 0.402 4.853 4.460 -0.015 0.000 0.279 399 C C 1.103 175.994 174.990 -0.165 0.000 1.366 399 C CA 0.431 58.823 59.018 -1.044 0.000 1.763 399 C CB -1.432 25.291 27.740 -1.695 0.000 1.929 399 C HN 0.633 nan 8.230 nan 0.000 0.509 400 A N -0.203 122.580 122.820 -0.063 0.000 2.374 400 A HA 0.564 4.875 4.320 -0.015 0.000 0.317 400 A C -0.419 176.965 177.584 -0.334 0.000 1.094 400 A CA -0.387 51.627 52.037 -0.038 0.000 0.765 400 A CB 0.122 19.149 19.000 0.045 0.000 1.268 400 A HN 0.582 nan 8.150 nan 0.000 0.438 401 H N 2.074 120.531 119.070 -1.022 0.000 2.928 401 H HA 0.054 4.604 4.556 -0.010 0.000 0.338 401 H C -1.663 173.369 175.328 -0.493 0.000 1.047 401 H CA -0.595 54.816 56.048 -1.063 0.000 1.435 401 H CB 1.145 29.954 29.762 -1.589 0.000 1.428 401 H HN 0.280 nan 8.280 nan 0.000 0.590 402 P HA -0.146 nan 4.420 nan 0.000 0.217 402 P C 0.797 177.936 177.300 -0.268 0.000 1.148 402 P CA 1.528 64.363 63.100 -0.441 0.000 0.828 402 P CB 0.252 31.682 31.700 -0.451 0.000 0.783 403 N N -1.184 117.448 118.700 -0.113 0.000 2.268 403 N HA 0.004 4.735 4.740 -0.015 0.000 0.204 403 N C -0.277 175.227 175.510 -0.010 0.000 1.124 403 N CA -0.155 52.899 53.050 0.007 0.000 0.838 403 N CB -0.241 38.285 38.487 0.065 0.000 0.994 403 N HN -0.003 nan 8.380 nan 0.000 0.489 404 S N -0.172 115.479 115.700 -0.081 0.000 2.569 404 S HA 0.220 4.681 4.470 -0.015 0.000 0.274 404 S C 0.130 174.593 174.600 -0.229 0.000 1.353 404 S CA -0.240 57.894 58.200 -0.110 0.000 1.023 404 S CB 0.954 64.083 63.200 -0.118 0.000 0.876 404 S HN 0.118 nan 8.310 nan 0.000 0.540 405 R N 0.492 120.855 120.500 -0.228 0.000 2.771 405 R HA 0.510 4.841 4.340 -0.015 0.000 0.274 405 R C -1.111 175.017 176.300 -0.288 0.000 0.987 405 R CA -0.679 55.113 56.100 -0.513 0.000 0.908 405 R CB 1.410 31.207 30.300 -0.839 0.000 1.213 405 R HN 0.788 nan 8.270 nan 0.000 0.468 406 F N -1.237 118.500 119.950 -0.354 0.000 2.492 406 F HA 0.695 5.213 4.527 -0.015 0.000 0.327 406 F C -0.174 175.441 175.800 -0.310 0.000 1.079 406 F CA -1.440 56.325 58.000 -0.391 0.000 0.967 406 F CB 1.269 40.029 39.000 -0.400 0.000 1.169 406 F HN 0.334 nan 8.300 nan 0.000 0.472 407 C N 3.153 122.442 119.300 -0.018 0.000 2.407 407 C HA 0.755 5.206 4.460 -0.015 0.000 0.328 407 C C -0.643 174.382 174.990 0.059 0.000 1.137 407 C CA 0.094 59.179 59.018 0.111 0.000 1.390 407 C CB -0.133 27.710 27.740 0.171 0.000 1.989 407 C HN 1.091 nan 8.230 nan 0.000 0.432 408 T N 6.784 121.412 114.554 0.122 0.000 2.893 408 T HA 0.618 4.959 4.350 -0.015 0.000 0.293 408 T C -2.949 171.722 174.700 -0.049 0.000 1.027 408 T CA -1.057 61.073 62.100 0.050 0.000 0.988 408 T CB 1.825 70.746 68.868 0.087 0.000 1.043 408 T HN 0.488 nan 8.240 nan 0.000 0.461 409 P HA 0.216 nan 4.420 nan 0.000 0.267 409 P C 0.135 177.244 177.300 -0.318 0.000 1.205 409 P CA -0.063 62.932 63.100 -0.175 0.000 0.765 409 P CB 0.526 32.170 31.700 -0.092 0.000 0.828 410 A N 3.673 126.131 122.820 -0.603 0.000 1.933 410 A HA -0.181 4.130 4.320 -0.015 0.000 0.218 410 A C 2.125 179.304 177.584 -0.675 0.000 1.175 410 A CA 2.119 53.541 52.037 -1.025 0.000 0.628 410 A CB -1.642 16.503 19.000 -1.424 0.000 0.814 410 A HN 0.584 nan 8.150 nan 0.000 0.444 411 S N -0.569 114.890 115.700 -0.402 0.000 2.465 411 S HA -0.245 4.216 4.470 -0.015 0.000 0.241 411 S C 1.673 176.218 174.600 -0.091 0.000 1.000 411 S CA 1.553 59.672 58.200 -0.135 0.000 0.964 411 S CB -0.445 62.825 63.200 0.118 0.000 0.763 411 S HN 0.708 nan 8.310 nan 0.000 0.512 412 Q N -0.329 119.416 119.800 -0.092 0.000 2.424 412 Q HA 0.200 4.531 4.340 -0.015 0.000 0.204 412 Q C 0.659 176.650 176.000 -0.016 0.000 0.933 412 Q CA -0.042 55.742 55.803 -0.031 0.000 0.929 412 Q CB 0.099 28.826 28.738 -0.019 0.000 1.037 412 Q HN 0.662 nan 8.270 nan 0.000 0.511 413 C N 3.130 122.429 119.300 -0.001 0.000 2.638 413 C HA 0.060 4.511 4.460 -0.015 0.000 0.410 413 C C -0.867 174.110 174.990 -0.022 0.000 1.404 413 C CA -1.549 57.481 59.018 0.021 0.000 1.651 413 C CB 0.423 28.225 27.740 0.103 0.000 2.495 413 C HN 0.365 nan 8.230 nan 0.000 0.606 414 P HA -0.091 nan 4.420 nan 0.000 0.222 414 P C 0.608 177.903 177.300 -0.009 0.000 1.147 414 P CA 1.551 64.642 63.100 -0.015 0.000 0.790 414 P CB -0.181 31.507 31.700 -0.021 0.000 0.780 415 I N -4.571 115.989 120.570 -0.016 0.000 3.816 415 I HA 0.337 4.498 4.170 -0.015 0.000 0.334 415 I C 0.435 176.555 176.117 0.005 0.000 1.551 415 I CA -1.091 60.209 61.300 -0.001 0.000 1.153 415 I CB -0.358 37.639 38.000 -0.004 0.000 1.197 415 I HN -0.338 nan 8.210 nan 0.000 0.439 416 I N 2.437 122.993 120.570 -0.024 0.000 2.752 416 I HA -0.050 4.112 4.170 -0.015 0.000 0.289 416 I C 0.526 176.677 176.117 0.057 0.000 1.197 416 I CA 0.573 61.829 61.300 -0.074 0.000 1.432 416 I CB 0.198 38.010 38.000 -0.313 0.000 1.359 416 I HN 0.347 nan 8.210 nan 0.000 0.571 417 D N 9.056 129.543 120.400 0.146 0.000 2.424 417 D HA 0.129 4.760 4.640 -0.015 0.000 0.244 417 D C -1.520 174.981 176.300 0.335 0.000 1.134 417 D CA -1.014 53.137 54.000 0.251 0.000 0.881 417 D CB 1.023 42.030 40.800 0.344 0.000 1.191 417 D HN 0.360 nan 8.370 nan 0.000 0.445 418 P HA -0.101 nan 4.420 nan 0.000 0.225 418 P C 0.189 177.604 177.300 0.192 0.000 1.148 418 P CA 0.702 63.933 63.100 0.219 0.000 0.779 418 P CB 0.169 31.957 31.700 0.147 0.000 0.780 419 A N -0.463 122.485 122.820 0.214 0.000 2.423 419 A HA 0.087 4.398 4.320 -0.015 0.000 0.246 419 A C 1.715 179.345 177.584 0.077 0.000 1.278 419 A CA -0.652 51.445 52.037 0.101 0.000 0.903 419 A CB -1.421 17.626 19.000 0.079 0.000 0.997 419 A HN 0.330 nan 8.150 nan 0.000 0.510 420 W N 0.546 121.865 121.300 0.033 0.000 2.421 420 W HA -0.040 4.611 4.660 -0.014 0.000 0.270 420 W C 0.086 176.586 176.519 -0.031 0.000 1.233 420 W CA 1.318 58.672 57.345 0.014 0.000 1.226 420 W CB -0.256 29.230 29.460 0.044 0.000 1.121 420 W HN 0.486 nan 8.180 nan 0.000 0.579 421 E N 0.854 120.607 120.200 -0.745 0.000 2.548 421 E HA 0.077 4.418 4.350 -0.015 0.000 0.206 421 E C 0.041 176.403 176.600 -0.397 0.000 1.005 421 E CA -0.137 55.786 56.400 -0.795 0.000 0.951 421 E CB 0.573 29.641 29.700 -1.052 0.000 1.035 421 E HN -0.095 nan 8.360 nan 0.000 0.470 422 S N 3.430 118.976 115.700 -0.255 0.000 2.498 422 S HA 0.022 4.483 4.470 -0.015 0.000 0.281 422 S C -1.337 173.166 174.600 -0.161 0.000 1.265 422 S CA -0.934 57.164 58.200 -0.171 0.000 1.071 422 S CB 0.705 63.834 63.200 -0.119 0.000 0.894 422 S HN 0.191 nan 8.310 nan 0.000 0.491 423 P HA -0.161 nan 4.420 nan 0.000 0.220 423 P C 1.196 178.433 177.300 -0.105 0.000 1.148 423 P CA 0.936 63.962 63.100 -0.124 0.000 0.803 423 P CB 0.157 31.794 31.700 -0.105 0.000 0.782 424 E N 0.442 120.583 120.200 -0.097 0.000 2.427 424 E HA 0.081 4.422 4.350 -0.015 0.000 0.196 424 E C 1.051 177.592 176.600 -0.100 0.000 1.028 424 E CA 0.871 57.219 56.400 -0.087 0.000 0.864 424 E CB -0.776 28.881 29.700 -0.072 0.000 0.813 424 E HN 0.184 nan 8.360 nan 0.000 0.514 425 G N 0.613 109.342 108.800 -0.119 0.000 2.796 425 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.571 425 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.571 425 G C -0.187 174.596 174.900 -0.195 0.000 1.370 425 G CA -0.093 44.924 45.100 -0.138 0.000 0.856 425 G HN 0.752 nan 8.290 nan 0.000 0.538 426 V N -2.366 117.381 119.914 -0.277 0.000 2.581 426 V HA 0.867 4.978 4.120 -0.015 0.000 0.303 426 V C -2.217 173.702 176.094 -0.292 0.000 1.041 426 V CA -2.090 59.915 62.300 -0.491 0.000 0.907 426 V CB 2.175 33.297 31.823 -1.168 0.000 0.994 426 V HN 0.871 nan 8.190 nan 0.000 0.442 427 P HA 0.364 nan 4.420 nan 0.000 0.281 427 P C -0.567 176.762 177.300 0.048 0.000 1.286 427 P CA -0.143 62.934 63.100 -0.038 0.000 0.772 427 P CB 0.657 32.366 31.700 0.015 0.000 0.862 428 I N 4.154 124.738 120.570 0.024 0.000 2.396 428 I HA 0.109 4.270 4.170 -0.015 0.000 0.289 428 I C 1.380 177.549 176.117 0.087 0.000 1.056 428 I CA 0.245 61.593 61.300 0.081 0.000 1.365 428 I CB 0.126 38.159 38.000 0.054 0.000 1.407 428 I HN 0.433 nan 8.210 nan 0.000 0.509 429 E N 3.789 124.053 120.200 0.107 0.000 2.473 429 E HA 0.246 4.587 4.350 -0.015 0.000 0.204 429 E C 0.764 177.440 176.600 0.126 0.000 0.994 429 E CA -0.095 56.356 56.400 0.086 0.000 0.945 429 E CB 1.125 30.840 29.700 0.026 0.000 0.990 429 E HN 0.784 nan 8.360 nan 0.000 0.493 430 G N 1.033 109.930 108.800 0.161 0.000 2.719 430 G HA2 0.607 4.558 3.960 -0.015 0.000 0.298 430 G HA3 0.607 4.558 3.960 -0.015 0.000 0.298 430 G C -1.241 173.774 174.900 0.192 0.000 1.411 430 G CA -0.596 44.647 45.100 0.238 0.000 0.991 430 G HN -0.047 nan 8.290 nan 0.000 0.509 431 I N 1.408 122.077 120.570 0.164 0.000 2.465 431 I HA 0.451 4.613 4.170 -0.015 0.000 0.291 431 I C -0.633 175.407 176.117 -0.128 0.000 1.014 431 I CA -0.780 60.517 61.300 -0.005 0.000 1.093 431 I CB 2.239 40.232 38.000 -0.012 0.000 1.267 431 I HN 0.224 nan 8.210 nan 0.000 0.431 432 I N 5.856 126.288 120.570 -0.229 0.000 2.389 432 I HA 0.398 4.559 4.170 -0.015 0.000 0.288 432 I C -0.763 175.141 176.117 -0.356 0.000 0.999 432 I CA -0.395 60.809 61.300 -0.159 0.000 1.129 432 I CB 1.114 39.125 38.000 0.019 0.000 1.288 432 I HN 0.263 nan 8.210 nan 0.000 0.444 433 F N 3.260 123.196 119.950 -0.023 0.000 2.450 433 F HA 0.891 5.408 4.527 -0.016 0.000 0.328 433 F C 0.876 176.545 175.800 -0.218 0.000 1.068 433 F CA -0.775 57.177 58.000 -0.080 0.000 1.007 433 F CB 1.886 40.820 39.000 -0.110 0.000 1.251 433 F HN 0.478 nan 8.300 nan 0.000 0.492 434 G N -0.793 108.013 108.800 0.011 0.000 2.489 434 G HA2 0.556 4.507 3.960 -0.015 0.000 0.291 434 G HA3 0.556 4.507 3.960 -0.015 0.000 0.291 434 G C -1.460 173.297 174.900 -0.238 0.000 1.487 434 G CA -0.147 44.649 45.100 -0.506 0.000 0.795 434 G HN 0.982 nan 8.290 nan 0.000 0.513 435 G N -0.945 107.679 108.800 -0.292 0.000 2.687 435 G HA2 0.618 4.569 3.960 -0.015 0.000 0.291 435 G HA3 0.618 4.569 3.960 -0.015 0.000 0.291 435 G C -1.256 173.590 174.900 -0.091 0.000 1.420 435 G CA -0.888 44.134 45.100 -0.129 0.000 0.796 435 G HN 0.584 nan 8.290 nan 0.000 0.485 436 R N 0.887 121.309 120.500 -0.129 0.000 2.235 436 R HA 0.410 4.741 4.340 -0.015 0.000 0.338 436 R C -0.664 175.617 176.300 -0.032 0.000 1.087 436 R CA -0.524 55.483 56.100 -0.155 0.000 0.948 436 R CB 0.202 30.223 30.300 -0.464 0.000 1.099 436 R HN 0.211 nan 8.270 nan 0.000 0.483 437 R N 5.432 125.975 120.500 0.071 0.000 2.388 437 R HA 0.224 4.555 4.340 -0.015 0.000 0.314 437 R C -2.017 174.313 176.300 0.051 0.000 0.959 437 R CA -2.315 53.808 56.100 0.039 0.000 0.851 437 R CB 1.684 32.005 30.300 0.036 0.000 1.168 437 R HN 0.488 nan 8.270 nan 0.000 0.472 438 P HA -0.068 nan 4.420 nan 0.000 0.220 438 P C -0.100 177.163 177.300 -0.061 0.000 1.148 438 P CA 0.910 64.005 63.100 -0.008 0.000 0.803 438 P CB 0.595 32.270 31.700 -0.040 0.000 0.782 439 A N -2.074 120.685 122.820 -0.101 0.000 2.498 439 A HA 0.648 4.959 4.320 -0.015 0.000 0.298 439 A C 0.923 178.142 177.584 -0.610 0.000 1.075 439 A CA -0.014 51.880 52.037 -0.240 0.000 0.714 439 A CB 1.161 20.081 19.000 -0.134 0.000 1.299 439 A HN 0.183 nan 8.150 nan 0.000 0.407 440 G N -0.621 107.640 108.800 -0.899 0.000 2.417 440 G HA2 -0.171 3.780 3.960 -0.015 0.000 0.233 440 G HA3 -0.171 3.780 3.960 -0.015 0.000 0.233 440 G C 0.298 174.781 174.900 -0.694 0.000 1.103 440 G CA 0.403 44.480 45.100 -1.706 0.000 0.647 440 G HN 1.709 nan 8.290 nan 0.000 0.512 441 V N 3.557 123.265 119.914 -0.342 0.000 2.364 441 V HA 0.472 4.583 4.120 -0.015 0.000 0.272 441 V C -1.547 174.571 176.094 0.040 0.000 1.036 441 V CA -1.478 60.871 62.300 0.081 0.000 0.880 441 V CB 1.405 33.328 31.823 0.165 0.000 0.991 441 V HN 0.163 nan 8.190 nan 0.000 0.460 442 P HA -0.011 nan 4.420 nan 0.000 0.269 442 P C 0.894 178.048 177.300 -0.244 0.000 1.211 442 P CA -0.201 62.827 63.100 -0.120 0.000 0.781 442 P CB 0.623 32.365 31.700 0.069 0.000 0.877 443 L N 3.385 124.189 121.223 -0.698 0.000 2.043 443 L HA -0.072 4.260 4.340 -0.015 0.000 0.212 443 L C 0.530 177.150 176.870 -0.416 0.000 1.075 443 L CA 2.106 56.539 54.840 -0.679 0.000 0.752 443 L CB -0.173 41.235 42.059 -1.085 0.000 0.891 443 L HN 0.223 nan 8.230 nan 0.000 0.432 444 V N -0.716 119.080 119.914 -0.195 0.000 2.817 444 V HA 0.424 4.535 4.120 -0.015 0.000 0.303 444 V C -1.517 174.751 176.094 0.291 0.000 1.151 444 V CA -0.641 61.670 62.300 0.019 0.000 0.929 444 V CB 1.804 33.623 31.823 -0.008 0.000 1.030 444 V HN 0.363 nan 8.190 nan 0.000 0.427 445 Y N 2.650 123.120 120.300 0.283 0.000 2.634 445 Y HA 0.855 5.395 4.550 -0.017 0.000 0.340 445 Y C -0.715 175.512 175.900 0.546 0.000 1.058 445 Y CA -1.072 57.246 58.100 0.363 0.000 1.081 445 Y CB 1.709 40.306 38.460 0.228 0.000 1.295 445 Y HN 0.691 nan 8.280 nan 0.000 0.487 446 E N 1.725 122.352 120.200 0.712 0.000 2.210 446 E HA 0.672 5.013 4.350 -0.015 0.000 0.266 446 E C -0.980 175.873 176.600 0.422 0.000 0.883 446 E CA -1.166 55.518 56.400 0.473 0.000 0.761 446 E CB 1.842 31.863 29.700 0.535 0.000 1.156 446 E HN 1.066 nan 8.360 nan 0.000 0.412 447 A N 4.210 127.161 122.820 0.219 0.000 2.520 447 A HA 0.078 4.389 4.320 -0.015 0.000 0.235 447 A C 0.923 178.740 177.584 0.389 0.000 1.065 447 A CA 0.049 52.248 52.037 0.269 0.000 0.764 447 A CB 0.223 19.256 19.000 0.056 0.000 1.002 447 A HN 0.849 nan 8.150 nan 0.000 0.502 448 L N 1.127 122.670 121.223 0.533 0.000 2.418 448 L HA 0.072 4.403 4.340 -0.015 0.000 0.218 448 L C 0.998 178.026 176.870 0.263 0.000 1.125 448 L CA 1.110 56.097 54.840 0.245 0.000 0.835 448 L CB -0.524 41.504 42.059 -0.053 0.000 0.953 448 L HN 0.919 nan 8.230 nan 0.000 0.454 449 S N -3.872 112.006 115.700 0.296 0.000 2.636 449 S HA 0.021 4.482 4.470 -0.015 0.000 0.266 449 S C -0.086 174.711 174.600 0.329 0.000 1.147 449 S CA -0.922 57.444 58.200 0.275 0.000 0.815 449 S CB 0.142 63.478 63.200 0.226 0.000 1.119 449 S HN 0.209 nan 8.310 nan 0.000 0.470 450 W N 1.145 122.536 121.300 0.151 0.000 2.335 450 W HA -0.193 4.460 4.660 -0.013 0.000 0.311 450 W C 1.527 178.182 176.519 0.227 0.000 1.213 450 W CA 2.424 59.878 57.345 0.181 0.000 1.274 450 W CB -0.352 29.190 29.460 0.137 0.000 1.148 450 W HN 0.861 nan 8.180 nan 0.000 0.498 451 Q N -1.050 118.916 119.800 0.277 0.000 2.084 451 Q HA -0.241 4.090 4.340 -0.015 0.000 0.202 451 Q C 2.281 178.390 176.000 0.182 0.000 0.978 451 Q CA 2.094 58.008 55.803 0.184 0.000 0.844 451 Q CB -1.292 27.577 28.738 0.218 0.000 0.898 451 Q HN 0.492 nan 8.270 nan 0.000 0.426 452 H N -0.643 118.489 119.070 0.104 0.000 2.353 452 H HA -0.100 4.447 4.556 -0.015 0.000 0.300 452 H C 1.872 177.304 175.328 0.173 0.000 1.090 452 H CA 1.121 57.244 56.048 0.126 0.000 1.327 452 H CB -0.009 29.803 29.762 0.084 0.000 1.383 452 H HN 0.380 nan 8.280 nan 0.000 0.508 453 G N 0.372 109.165 108.800 -0.011 0.000 2.446 453 G HA2 -0.233 3.719 3.960 -0.015 0.000 0.217 453 G HA3 -0.233 3.719 3.960 -0.015 0.000 0.217 453 G C 1.857 176.663 174.900 -0.157 0.000 1.168 453 G CA 1.102 46.141 45.100 -0.101 0.000 0.771 453 G HN 0.343 nan 8.290 nan 0.000 0.551 454 V N 0.551 120.345 119.914 -0.200 0.000 2.343 454 V HA -0.161 3.950 4.120 -0.015 0.000 0.247 454 V C 2.334 178.406 176.094 -0.036 0.000 1.051 454 V CA 1.875 64.116 62.300 -0.099 0.000 1.036 454 V CB -0.698 31.104 31.823 -0.034 0.000 0.654 454 V HN 0.400 nan 8.190 nan 0.000 0.451 455 F N 0.880 120.781 119.950 -0.083 0.000 2.095 455 F HA -0.212 4.307 4.527 -0.013 0.000 0.298 455 F C 2.222 177.936 175.800 -0.143 0.000 1.104 455 F CA 1.970 59.947 58.000 -0.039 0.000 1.232 455 F CB -0.424 38.609 39.000 0.056 0.000 0.987 455 F HN -0.031 nan 8.300 nan 0.000 0.475 456 V N 0.691 120.427 119.914 -0.297 0.000 2.287 456 V HA -0.265 3.846 4.120 -0.015 0.000 0.248 456 V C 2.799 178.453 176.094 -0.734 0.000 1.053 456 V CA 2.007 64.061 62.300 -0.410 0.000 1.027 456 V CB -1.716 30.001 31.823 -0.176 0.000 0.646 456 V HN 0.575 nan 8.190 nan 0.000 0.447 457 G N -0.369 107.650 108.800 -1.300 0.000 2.446 457 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.217 457 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.217 457 G C 1.749 175.915 174.900 -1.224 0.000 1.168 457 G CA 1.084 44.723 45.100 -2.435 0.000 0.771 457 G HN 0.630 nan 8.290 nan 0.000 0.551 458 A N 0.766 123.273 122.820 -0.521 0.000 1.972 458 A HA 0.356 4.667 4.320 -0.015 0.000 0.219 458 A C 2.581 180.134 177.584 -0.053 0.000 1.169 458 A CA 2.047 54.150 52.037 0.109 0.000 0.635 458 A CB -0.415 18.708 19.000 0.205 0.000 0.810 458 A HN 0.826 nan 8.150 nan 0.000 0.446 459 A N -1.231 121.355 122.820 -0.389 0.000 2.251 459 A HA 0.426 4.737 4.320 -0.015 0.000 0.209 459 A C 0.991 178.439 177.584 -0.227 0.000 1.187 459 A CA -0.280 51.560 52.037 -0.329 0.000 0.823 459 A CB -0.477 18.138 19.000 -0.642 0.000 0.846 459 A HN 0.509 nan 8.150 nan 0.000 0.486 460 M N 1.002 120.457 119.600 -0.242 0.000 2.286 460 M HA 0.034 4.505 4.480 -0.015 0.000 0.365 460 M C 0.167 176.348 176.300 -0.199 0.000 1.443 460 M CA 1.090 56.298 55.300 -0.154 0.000 0.951 460 M CB 0.101 32.613 32.600 -0.146 0.000 1.961 460 M HN 0.312 nan 8.290 nan 0.000 0.468 461 R N 1.260 121.642 120.500 -0.197 0.000 2.771 461 R HA 0.738 5.069 4.340 -0.015 0.000 0.274 461 R C -1.249 174.953 176.300 -0.163 0.000 0.987 461 R CA -0.818 55.097 56.100 -0.307 0.000 0.908 461 R CB 2.476 32.488 30.300 -0.480 0.000 1.213 461 R HN 0.636 nan 8.270 nan 0.000 0.468 462 S N 0.202 115.800 115.700 -0.170 0.000 2.535 462 S HA 0.107 4.568 4.470 -0.015 0.000 0.272 462 S C -1.547 172.976 174.600 -0.128 0.000 1.149 462 S CA -0.747 57.378 58.200 -0.124 0.000 0.888 462 S CB 1.630 64.768 63.200 -0.103 0.000 1.110 462 S HN 0.597 nan 8.310 nan 0.000 0.463 463 E N 2.814 122.940 120.200 -0.123 0.000 2.366 463 E HA 0.469 4.810 4.350 -0.015 0.000 0.266 463 E C 0.797 177.331 176.600 -0.110 0.000 1.015 463 E CA -0.069 56.265 56.400 -0.110 0.000 0.906 463 E CB 0.785 30.425 29.700 -0.100 0.000 0.979 463 E HN 0.755 nan 8.360 nan 0.000 0.443 474 V N 2.531 122.417 119.914 -0.046 0.000 2.733 474 V HA 0.454 4.565 4.120 -0.015 0.000 0.306 474 V C -0.660 175.392 176.094 -0.070 0.000 1.084 474 V CA -0.820 61.450 62.300 -0.050 0.000 0.905 474 V CB 1.899 33.699 31.823 -0.039 0.000 1.010 474 V HN 0.603 nan 8.190 nan 0.000 0.424 475 I N 6.050 126.569 120.570 -0.085 0.000 2.396 475 I HA 0.378 4.539 4.170 -0.015 0.000 0.289 475 I C 0.120 176.146 176.117 -0.152 0.000 1.056 475 I CA 0.089 61.315 61.300 -0.124 0.000 1.365 475 I CB 1.006 38.924 38.000 -0.137 0.000 1.407 475 I HN 0.706 nan 8.210 nan 0.000 0.509 476 M N 5.271 124.771 119.600 -0.166 0.000 2.664 476 M HA 0.520 4.991 4.480 -0.015 0.000 0.314 476 M C -0.556 175.584 176.300 -0.267 0.000 1.200 476 M CA -0.335 54.873 55.300 -0.154 0.000 0.916 476 M CB 1.001 33.554 32.600 -0.078 0.000 1.717 476 M HN 0.218 nan 8.290 nan 0.000 0.470 477 H N 0.927 119.835 119.070 -0.270 0.000 2.646 477 H HA 0.322 4.870 4.556 -0.013 0.000 0.325 477 H C -1.009 174.183 175.328 -0.227 0.000 1.075 477 H CA 0.374 56.185 56.048 -0.394 0.000 1.421 477 H CB 1.047 30.254 29.762 -0.925 0.000 1.461 477 H HN 0.689 nan 8.280 nan 0.000 0.525 478 D N 4.738 125.083 120.400 -0.090 0.000 2.517 478 D HA 0.155 4.786 4.640 -0.015 0.000 0.263 478 D C -2.712 173.571 176.300 -0.029 0.000 1.233 478 D CA -1.793 52.179 54.000 -0.048 0.000 0.849 478 D CB 1.023 41.804 40.800 -0.031 0.000 1.261 478 D HN 0.253 nan 8.370 nan 0.000 0.516 479 P HA 0.065 nan 4.420 nan 0.000 0.267 479 P C 0.199 177.643 177.300 0.240 0.000 1.209 479 P CA -0.073 63.065 63.100 0.064 0.000 0.763 479 P CB 0.115 31.828 31.700 0.020 0.000 0.816 480 F N 1.618 121.512 119.950 -0.092 0.000 2.973 480 F HA -0.299 4.219 4.527 -0.015 0.000 0.299 480 F C 1.453 177.340 175.800 0.146 0.000 0.737 480 F CA 1.066 59.086 58.000 0.034 0.000 1.151 480 F CB -2.632 36.477 39.000 0.182 0.000 1.440 480 F HN 0.575 nan 8.300 nan 0.000 0.367 481 A N -1.424 121.518 122.820 0.204 0.000 2.816 481 A HA -0.303 4.008 4.320 -0.015 0.000 0.270 481 A C 1.358 179.116 177.584 0.290 0.000 1.413 481 A CA 1.694 53.883 52.037 0.253 0.000 0.866 481 A CB -1.400 17.780 19.000 0.300 0.000 1.032 481 A HN 0.440 nan 8.150 nan 0.000 0.642 482 M N -1.561 118.016 119.600 -0.039 0.000 2.356 482 M HA 0.137 4.608 4.480 -0.015 0.000 0.262 482 M C 1.638 177.345 176.300 -0.989 0.000 1.097 482 M CA 0.441 55.452 55.300 -0.483 0.000 0.991 482 M CB -0.406 31.603 32.600 -0.985 0.000 1.450 482 M HN 0.636 nan 8.290 nan 0.000 0.495 483 R N 1.867 122.051 120.500 -0.525 0.000 2.113 483 R HA -0.158 4.173 4.340 -0.015 0.000 0.244 483 R C -1.055 174.997 176.300 -0.412 0.000 1.142 483 R CA 1.862 57.764 56.100 -0.330 0.000 0.953 483 R CB -0.934 29.280 30.300 -0.143 0.000 0.860 483 R HN 0.184 nan 8.270 nan 0.000 0.438 484 P HA 0.037 nan 4.420 nan 0.000 0.249 484 P C -0.200 176.589 177.300 -0.851 0.000 1.229 484 P CA 0.801 63.400 63.100 -0.836 0.000 0.788 484 P CB 0.163 31.147 31.700 -1.193 0.000 1.072 485 F N -3.189 116.572 119.950 -0.316 0.000 2.798 485 F HA 0.313 4.832 4.527 -0.014 0.000 0.328 485 F C 0.589 176.226 175.800 -0.272 0.000 1.098 485 F CA -1.045 56.783 58.000 -0.287 0.000 1.172 485 F CB -0.594 38.220 39.000 -0.310 0.000 1.072 485 F HN -0.316 nan 8.300 nan 0.000 0.555 486 F N 1.183 121.092 119.950 -0.069 0.000 2.590 486 F HA 0.277 4.795 4.527 -0.016 0.000 0.389 486 F C 1.721 177.469 175.800 -0.086 0.000 1.049 486 F CA -0.053 57.842 58.000 -0.175 0.000 1.199 486 F CB 0.245 39.064 39.000 -0.301 0.000 1.058 486 F HN 0.113 nan 8.300 nan 0.000 0.556 487 G N 3.192 112.108 108.800 0.193 0.000 2.744 487 G HA2 0.080 4.031 3.960 -0.015 0.000 0.211 487 G HA3 0.080 4.031 3.960 -0.015 0.000 0.211 487 G C -0.392 174.706 174.900 0.330 0.000 1.143 487 G CA 0.740 45.983 45.100 0.237 0.000 0.788 487 G HN 0.702 nan 8.290 nan 0.000 0.534 488 Y N -3.274 117.098 120.300 0.120 0.000 2.895 488 Y HA 0.439 4.981 4.550 -0.013 0.000 0.339 488 Y C -0.653 175.277 175.900 0.050 0.000 1.363 488 Y CA -2.215 55.927 58.100 0.071 0.000 1.085 488 Y CB 0.057 38.540 38.460 0.038 0.000 1.500 488 Y HN -0.166 nan 8.280 nan 0.000 0.442 489 N N 1.784 120.537 118.700 0.088 0.000 2.315 489 N HA -0.138 4.593 4.740 -0.015 0.000 0.270 489 N C 0.579 175.950 175.510 -0.232 0.000 1.329 489 N CA 0.517 53.539 53.050 -0.046 0.000 0.860 489 N CB 0.055 38.566 38.487 0.041 0.000 1.095 489 N HN 0.780 nan 8.380 nan 0.000 0.487 490 F N 4.673 124.295 119.950 -0.546 0.000 2.161 490 F HA -0.017 4.502 4.527 -0.012 0.000 0.300 490 F C 2.023 177.623 175.800 -0.332 0.000 1.089 490 F CA 1.939 59.457 58.000 -0.802 0.000 1.282 490 F CB -0.696 37.672 39.000 -1.052 0.000 1.010 490 F HN 0.540 nan 8.300 nan 0.000 0.485 491 G N 0.363 108.905 108.800 -0.430 0.000 2.440 491 G HA2 -0.296 3.655 3.960 -0.015 0.000 0.218 491 G HA3 -0.296 3.655 3.960 -0.015 0.000 0.218 491 G C 1.788 176.583 174.900 -0.175 0.000 1.154 491 G CA 0.936 45.815 45.100 -0.369 0.000 0.767 491 G HN 0.399 nan 8.290 nan 0.000 0.552 492 K N -0.796 119.583 120.400 -0.034 0.000 2.148 492 K HA -0.050 4.261 4.320 -0.015 0.000 0.204 492 K C 2.154 178.932 176.600 0.296 0.000 1.050 492 K CA 0.987 57.359 56.287 0.141 0.000 0.942 492 K CB -0.257 32.385 32.500 0.237 0.000 0.724 492 K HN 0.468 nan 8.250 nan 0.000 0.446 493 Y N 1.745 122.064 120.300 0.032 0.000 2.200 493 Y HA -0.152 4.390 4.550 -0.014 0.000 0.290 493 Y C 1.700 177.686 175.900 0.142 0.000 1.137 493 Y CA 1.185 59.352 58.100 0.113 0.000 1.163 493 Y CB -0.198 38.131 38.460 -0.219 0.000 0.988 493 Y HN -0.103 nan 8.280 nan 0.000 0.518 494 L N 0.063 121.279 121.223 -0.011 0.000 2.042 494 L HA -0.243 4.088 4.340 -0.015 0.000 0.210 494 L C 2.836 179.757 176.870 0.085 0.000 1.076 494 L CA 1.302 56.094 54.840 -0.080 0.000 0.749 494 L CB -1.055 40.847 42.059 -0.262 0.000 0.893 494 L HN 0.369 nan 8.230 nan 0.000 0.432 495 A N -0.748 122.129 122.820 0.094 0.000 1.902 495 A HA -0.295 4.016 4.320 -0.015 0.000 0.217 495 A C 2.115 179.829 177.584 0.218 0.000 1.181 495 A CA 1.928 54.054 52.037 0.148 0.000 0.623 495 A CB -0.800 18.268 19.000 0.113 0.000 0.818 495 A HN 0.500 nan 8.150 nan 0.000 0.443 496 H N -1.951 117.194 119.070 0.125 0.000 2.319 496 H HA -0.197 4.350 4.556 -0.015 0.000 0.299 496 H C 1.764 177.166 175.328 0.123 0.000 1.092 496 H CA 2.186 58.291 56.048 0.095 0.000 1.302 496 H CB -0.422 29.390 29.762 0.083 0.000 1.373 496 H HN 0.625 nan 8.280 nan 0.000 0.497 497 W N 0.576 121.824 121.300 -0.086 0.000 2.335 497 W HA -0.159 4.494 4.660 -0.012 0.000 0.311 497 W C 2.571 179.284 176.519 0.323 0.000 1.213 497 W CA 1.574 58.937 57.345 0.030 0.000 1.274 497 W CB -0.643 28.753 29.460 -0.107 0.000 1.148 497 W HN 0.197 nan 8.180 nan 0.000 0.498 498 L N 0.157 121.665 121.223 0.475 0.000 2.083 498 L HA -0.251 4.080 4.340 -0.015 0.000 0.209 498 L C 2.667 179.794 176.870 0.428 0.000 1.083 498 L CA 1.677 56.809 54.840 0.488 0.000 0.752 498 L CB -1.255 41.003 42.059 0.333 0.000 0.899 498 L HN 0.034 nan 8.230 nan 0.000 0.433 499 S N -0.543 115.329 115.700 0.287 0.000 2.442 499 S HA -0.208 4.253 4.470 -0.015 0.000 0.236 499 S C 1.936 176.592 174.600 0.094 0.000 1.007 499 S CA 0.950 59.283 58.200 0.222 0.000 0.965 499 S CB -0.401 62.878 63.200 0.132 0.000 0.773 499 S HN 0.370 nan 8.310 nan 0.000 0.504 500 M N 1.282 120.904 119.600 0.037 0.000 2.202 500 M HA -0.027 4.444 4.480 -0.015 0.000 0.262 500 M C 2.581 178.603 176.300 -0.463 0.000 1.063 500 M CA 1.449 56.624 55.300 -0.209 0.000 1.097 500 M CB -0.631 31.901 32.600 -0.114 0.000 1.382 500 M HN 0.580 nan 8.290 nan 0.000 0.413 501 A N -0.900 121.669 122.820 -0.418 0.000 2.121 501 A HA -0.141 4.170 4.320 -0.015 0.000 0.218 501 A C 1.469 178.723 177.584 -0.550 0.000 1.154 501 A CA 1.160 52.856 52.037 -0.569 0.000 0.679 501 A CB -0.792 17.957 19.000 -0.419 0.000 0.795 501 A HN 0.525 nan 8.150 nan 0.000 0.458 502 H N -0.793 118.187 119.070 -0.150 0.000 2.549 502 H HA 0.167 4.714 4.556 -0.015 0.000 0.279 502 H C -0.040 175.202 175.328 -0.144 0.000 1.018 502 H CA -0.150 55.833 56.048 -0.110 0.000 1.175 502 H CB 0.110 29.843 29.762 -0.049 0.000 1.485 502 H HN 0.403 nan 8.280 nan 0.000 0.543 503 R N 2.537 122.936 120.500 -0.168 0.000 2.351 503 R HA 0.133 4.464 4.340 -0.015 0.000 0.318 503 R C -2.387 173.784 176.300 -0.214 0.000 1.055 503 R CA -1.625 54.347 56.100 -0.213 0.000 0.968 503 R CB 0.128 30.200 30.300 -0.381 0.000 0.974 503 R HN 0.054 nan 8.270 nan 0.000 0.439 504 P HA -0.065 nan 4.420 nan 0.000 0.264 504 P C 0.026 177.240 177.300 -0.143 0.000 1.193 504 P CA 0.622 63.653 63.100 -0.116 0.000 0.763 504 P CB 0.967 32.625 31.700 -0.071 0.000 0.810 505 A N 2.275 125.010 122.820 -0.141 0.000 3.383 505 A HA -0.127 4.184 4.320 -0.015 0.000 0.264 505 A C 0.916 178.394 177.584 -0.177 0.000 1.154 505 A CA 0.676 52.638 52.037 -0.126 0.000 1.179 505 A CB -2.443 16.508 19.000 -0.082 0.000 1.133 505 A HN 0.804 nan 8.150 nan 0.000 0.933 506 A N 0.073 122.702 122.820 -0.318 0.000 2.546 506 A HA 0.439 4.751 4.320 -0.015 0.000 0.243 506 A C 0.477 177.883 177.584 -0.298 0.000 1.063 506 A CA 0.990 52.717 52.037 -0.518 0.000 0.757 506 A CB -0.076 18.309 19.000 -1.025 0.000 0.991 506 A HN 0.520 nan 8.150 nan 0.000 0.503 507 K N 3.203 123.549 120.400 -0.090 0.000 2.244 507 K HA 0.329 4.640 4.320 -0.015 0.000 0.263 507 K C -0.920 175.721 176.600 0.068 0.000 1.103 507 K CA 0.079 56.366 56.287 -0.001 0.000 0.966 507 K CB 0.463 32.996 32.500 0.055 0.000 1.429 507 K HN 0.639 nan 8.250 nan 0.000 0.434 508 L N 5.415 126.584 121.223 -0.091 0.000 2.418 508 L HA 0.157 4.488 4.340 -0.015 0.000 0.274 508 L C -1.573 175.354 176.870 0.095 0.000 1.135 508 L CA -1.785 52.972 54.840 -0.138 0.000 0.870 508 L CB -0.312 41.477 42.059 -0.450 0.000 1.154 508 L HN 0.334 nan 8.230 nan 0.000 0.462 509 P HA 0.053 nan 4.420 nan 0.000 0.272 509 P C -0.618 176.840 177.300 0.263 0.000 1.223 509 P CA -0.486 62.755 63.100 0.235 0.000 0.784 509 P CB 0.774 32.632 31.700 0.264 0.000 0.923 510 K N 1.601 122.077 120.400 0.125 0.000 2.382 510 K HA 0.238 4.549 4.320 -0.015 0.000 0.275 510 K C -0.210 176.308 176.600 -0.136 0.000 1.009 510 K CA -0.096 56.161 56.287 -0.050 0.000 0.970 510 K CB -0.021 32.370 32.500 -0.182 0.000 0.934 510 K HN 0.389 nan 8.250 nan 0.000 0.479 511 I N 4.841 125.262 120.570 -0.248 0.000 2.378 511 I HA 0.308 4.469 4.170 -0.015 0.000 0.291 511 I C -0.832 175.044 176.117 -0.401 0.000 0.992 511 I CA -0.661 60.523 61.300 -0.193 0.000 1.154 511 I CB 0.899 38.901 38.000 0.003 0.000 1.315 511 I HN 0.461 nan 8.210 nan 0.000 0.448 512 F N 3.957 123.925 119.950 0.029 0.000 2.579 512 F HA 0.510 5.027 4.527 -0.016 0.000 0.324 512 F C 0.080 175.843 175.800 -0.061 0.000 1.058 512 F CA -0.709 57.307 58.000 0.026 0.000 0.944 512 F CB 1.510 40.555 39.000 0.075 0.000 1.245 512 F HN 0.369 nan 8.300 nan 0.000 0.477 513 H N 1.329 120.296 119.070 -0.172 0.000 2.600 513 H HA 0.688 5.234 4.556 -0.017 0.000 0.357 513 H C -1.614 173.506 175.328 -0.347 0.000 1.106 513 H CA -0.652 55.184 56.048 -0.354 0.000 1.193 513 H CB 1.991 31.249 29.762 -0.839 0.000 1.594 513 H HN 0.570 nan 8.280 nan 0.000 0.526 514 V N 2.538 122.067 119.914 -0.643 0.000 2.864 514 V HA 0.507 4.618 4.120 -0.015 0.000 0.314 514 V C -0.517 175.076 176.094 -0.835 0.000 1.073 514 V CA -1.047 60.799 62.300 -0.755 0.000 0.956 514 V CB 1.996 33.101 31.823 -1.197 0.000 1.023 514 V HN 0.891 nan 8.190 nan 0.000 0.435 515 N N 2.004 120.286 118.700 -0.698 0.000 2.609 515 N HA 0.334 5.065 4.740 -0.015 0.000 0.268 515 N C -0.288 174.979 175.510 -0.406 0.000 1.106 515 N CA -0.596 52.193 53.050 -0.436 0.000 0.823 515 N CB 1.168 39.586 38.487 -0.115 0.000 1.263 515 N HN 0.926 nan 8.380 nan 0.000 0.533 516 W N 2.026 123.066 121.300 -0.434 0.000 2.699 516 W HA 0.105 4.753 4.660 -0.019 0.000 0.249 516 W C 0.263 176.361 176.519 -0.701 0.000 1.280 516 W CA -0.309 56.606 57.345 -0.716 0.000 1.345 516 W CB 0.149 28.902 29.460 -1.178 0.000 1.128 516 W HN 0.480 nan 8.180 nan 0.000 0.642 517 F N 0.048 120.077 119.950 0.132 0.000 2.668 517 F HA 0.283 4.805 4.527 -0.007 0.000 0.301 517 F C 1.205 177.191 175.800 0.309 0.000 1.106 517 F CA -0.784 57.388 58.000 0.288 0.000 1.289 517 F CB -0.390 38.742 39.000 0.222 0.000 1.006 517 F HN -0.385 nan 8.300 nan 0.000 0.535 518 R N 2.203 122.850 120.500 0.245 0.000 2.522 518 R HA 0.172 4.504 4.340 -0.015 0.000 0.284 518 R C -0.231 176.135 176.300 0.111 0.000 1.032 518 R CA 0.335 56.499 56.100 0.105 0.000 1.049 518 R CB 0.491 30.780 30.300 -0.017 0.000 0.956 518 R HN 0.159 nan 8.270 nan 0.000 0.422 519 K N 2.262 122.652 120.400 -0.017 0.000 2.221 519 K HA 0.173 4.484 4.320 -0.015 0.000 0.243 519 K C -0.495 176.062 176.600 -0.072 0.000 0.968 519 K CA -0.996 55.228 56.287 -0.105 0.000 0.846 519 K CB 1.153 33.509 32.500 -0.240 0.000 1.141 519 K HN 0.640 nan 8.250 nan 0.000 0.434 520 D N 0.394 120.755 120.400 -0.065 0.000 2.425 520 D HA 0.043 4.674 4.640 -0.015 0.000 0.274 520 D C 0.551 176.818 176.300 -0.055 0.000 1.242 520 D CA -0.267 53.706 54.000 -0.045 0.000 1.060 520 D CB 0.410 41.196 40.800 -0.024 0.000 1.112 520 D HN 0.131 nan 8.370 nan 0.000 0.561 521 K N -0.690 119.687 120.400 -0.038 0.000 2.442 521 K HA 0.016 4.327 4.320 -0.015 0.000 0.198 521 K C 0.707 177.283 176.600 -0.039 0.000 1.042 521 K CA 0.407 56.673 56.287 -0.035 0.000 0.958 521 K CB -0.349 32.138 32.500 -0.022 0.000 0.766 521 K HN 0.367 nan 8.250 nan 0.000 0.474 522 N N -0.297 118.377 118.700 -0.045 0.000 2.282 522 N HA 0.012 4.743 4.740 -0.015 0.000 0.185 522 N C 0.992 176.461 175.510 -0.069 0.000 1.099 522 N CA 0.914 53.937 53.050 -0.046 0.000 0.878 522 N CB 1.071 39.538 38.487 -0.033 0.000 0.993 522 N HN 0.338 nan 8.380 nan 0.000 0.481 523 G N 1.154 109.893 108.800 -0.102 0.000 2.159 523 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.227 523 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.227 523 G C 0.046 174.804 174.900 -0.237 0.000 0.986 523 G CA -0.110 44.890 45.100 -0.166 0.000 0.651 523 G HN 0.364 nan 8.290 nan 0.000 0.523 524 K N 0.545 120.850 120.400 -0.159 0.000 2.234 524 K HA 0.557 4.868 4.320 -0.015 0.000 0.282 524 K C 0.177 176.701 176.600 -0.126 0.000 1.039 524 K CA -0.848 55.364 56.287 -0.124 0.000 0.928 524 K CB 0.194 32.679 32.500 -0.025 0.000 1.039 524 K HN -0.006 nan 8.250 nan 0.000 0.470 525 F N 3.996 123.962 119.950 0.026 0.000 2.607 525 F HA -0.072 4.448 4.527 -0.012 0.000 0.374 525 F C 1.403 177.217 175.800 0.024 0.000 1.104 525 F CA 0.040 58.057 58.000 0.030 0.000 1.296 525 F CB 0.394 39.407 39.000 0.022 0.000 1.085 525 F HN 0.505 nan 8.300 nan 0.000 0.584 526 L N 3.133 124.499 121.223 0.238 0.000 2.446 526 L HA 0.015 4.346 4.340 -0.015 0.000 0.219 526 L C 0.192 177.203 176.870 0.235 0.000 1.116 526 L CA 0.328 55.269 54.840 0.169 0.000 0.844 526 L CB 0.115 42.241 42.059 0.112 0.000 0.970 526 L HN 0.575 nan 8.230 nan 0.000 0.457 527 W N 1.885 123.182 121.300 -0.005 0.000 2.600 527 W HA 0.275 4.924 4.660 -0.019 0.000 0.325 527 W C -1.879 174.542 176.519 -0.163 0.000 1.034 527 W CA -1.718 55.573 57.345 -0.091 0.000 1.226 527 W CB 2.015 31.403 29.460 -0.120 0.000 1.379 527 W HN -0.154 nan 8.180 nan 0.000 0.466 528 P HA -0.006 nan 4.420 nan 0.000 0.222 528 P C 1.002 177.893 177.300 -0.682 0.000 1.147 528 P CA 1.686 64.449 63.100 -0.561 0.000 0.790 528 P CB 0.502 31.874 31.700 -0.546 0.000 0.780 529 G N -0.273 107.937 108.800 -0.984 0.000 2.601 529 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.261 529 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.261 529 G C 0.071 174.574 174.900 -0.662 0.000 1.289 529 G CA -0.088 44.506 45.100 -0.843 0.000 0.920 529 G HN 0.156 nan 8.290 nan 0.000 0.571 530 F N -2.104 117.566 119.950 -0.467 0.000 2.192 530 F HA -0.280 4.237 4.527 -0.016 0.000 0.317 530 F C 2.661 178.271 175.800 -0.318 0.000 1.454 530 F CA 2.664 60.459 58.000 -0.342 0.000 0.932 530 F CB -1.781 37.065 39.000 -0.257 0.000 4.108 530 F HN 1.675 nan 8.300 nan 0.000 0.138 531 G N -0.253 108.547 108.800 -0.001 0.000 2.470 531 G HA2 -0.136 3.815 3.960 -0.015 0.000 0.220 531 G HA3 -0.136 3.815 3.960 -0.015 0.000 0.220 531 G C 1.165 175.978 174.900 -0.145 0.000 1.121 531 G CA 1.135 46.185 45.100 -0.082 0.000 0.766 531 G HN 0.553 nan 8.290 nan 0.000 0.553 532 E N 1.349 121.420 120.200 -0.215 0.000 2.268 532 E HA -0.072 4.269 4.350 -0.015 0.000 0.195 532 E C 1.976 178.517 176.600 -0.098 0.000 0.995 532 E CA 0.299 56.537 56.400 -0.269 0.000 0.836 532 E CB -0.294 29.060 29.700 -0.576 0.000 0.763 532 E HN 0.323 nan 8.360 nan 0.000 0.491 533 N N 1.183 119.775 118.700 -0.179 0.000 2.430 533 N HA -0.128 4.603 4.740 -0.015 0.000 0.186 533 N C 1.724 177.165 175.510 -0.115 0.000 1.032 533 N CA 1.173 54.084 53.050 -0.230 0.000 0.893 533 N CB -0.378 37.630 38.487 -0.799 0.000 0.957 533 N HN 0.213 nan 8.380 nan 0.000 0.442 534 S N 0.745 116.362 115.700 -0.139 0.000 2.419 534 S HA -0.105 4.356 4.470 -0.015 0.000 0.235 534 S C 1.813 176.238 174.600 -0.292 0.000 1.019 534 S CA 0.623 58.692 58.200 -0.219 0.000 0.982 534 S CB -0.195 62.859 63.200 -0.244 0.000 0.789 534 S HN 0.304 nan 8.310 nan 0.000 0.490 535 R N 0.533 120.965 120.500 -0.115 0.000 2.115 535 R HA 0.082 4.414 4.340 -0.015 0.000 0.230 535 R C 2.217 178.530 176.300 0.021 0.000 1.111 535 R CA 1.254 57.330 56.100 -0.040 0.000 0.976 535 R CB -0.623 29.776 30.300 0.164 0.000 0.870 535 R HN 0.353 nan 8.270 nan 0.000 0.445 536 V N 1.317 121.273 119.914 0.069 0.000 2.379 536 V HA -0.154 3.957 4.120 -0.015 0.000 0.245 536 V C 2.208 178.356 176.094 0.089 0.000 1.044 536 V CA 1.426 63.787 62.300 0.102 0.000 1.036 536 V CB -0.343 31.579 31.823 0.165 0.000 0.664 536 V HN 0.267 nan 8.190 nan 0.000 0.453 537 L N 0.112 121.335 121.223 -0.001 0.000 2.083 537 L HA -0.208 4.123 4.340 -0.015 0.000 0.209 537 L C 2.581 179.404 176.870 -0.079 0.000 1.083 537 L CA 2.072 56.889 54.840 -0.037 0.000 0.752 537 L CB -0.655 41.380 42.059 -0.040 0.000 0.899 537 L HN 0.474 nan 8.230 nan 0.000 0.433 538 E N -0.013 119.995 120.200 -0.320 0.000 2.085 538 E HA -0.302 4.039 4.350 -0.015 0.000 0.194 538 E C 2.137 178.796 176.600 0.099 0.000 0.994 538 E CA 1.718 57.905 56.400 -0.355 0.000 0.801 538 E CB -0.282 29.074 29.700 -0.573 0.000 0.743 538 E HN 0.470 nan 8.360 nan 0.000 0.453 539 W N 0.940 122.209 121.300 -0.052 0.000 2.355 539 W HA -0.134 4.518 4.660 -0.014 0.000 0.309 539 W C 2.097 178.629 176.519 0.022 0.000 1.206 539 W CA 1.900 59.251 57.345 0.011 0.000 1.284 539 W CB -0.212 29.244 29.460 -0.007 0.000 1.145 539 W HN 0.070 nan 8.180 nan 0.000 0.502 540 M N -0.944 118.584 119.600 -0.120 0.000 2.117 540 M HA -0.184 4.287 4.480 -0.015 0.000 0.262 540 M C 2.145 178.373 176.300 -0.119 0.000 1.065 540 M CA 1.760 56.752 55.300 -0.513 0.000 1.114 540 M CB -1.053 31.058 32.600 -0.815 0.000 1.361 540 M HN 0.016 nan 8.290 nan 0.000 0.408 541 F N 1.067 120.972 119.950 -0.075 0.000 2.069 541 F HA -0.131 4.386 4.527 -0.015 0.000 0.298 541 F C 2.323 178.141 175.800 0.030 0.000 1.113 541 F CA 1.938 59.978 58.000 0.066 0.000 1.214 541 F CB -0.930 38.224 39.000 0.257 0.000 0.978 541 F HN 0.095 nan 8.300 nan 0.000 0.474 542 G N 0.009 108.988 108.800 0.299 0.000 2.418 542 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.217 542 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.217 542 G C 1.870 176.743 174.900 -0.043 0.000 1.158 542 G CA 0.492 45.674 45.100 0.135 0.000 0.771 542 G HN 0.144 nan 8.290 nan 0.000 0.545 543 R N 0.258 120.624 120.500 -0.223 0.000 2.081 543 R HA 0.042 4.373 4.340 -0.015 0.000 0.235 543 R C 2.606 178.864 176.300 -0.070 0.000 1.131 543 R CA 0.756 56.711 56.100 -0.243 0.000 0.960 543 R CB -0.873 29.169 30.300 -0.429 0.000 0.856 543 R HN 0.467 nan 8.270 nan 0.000 0.436 544 I N 0.980 121.551 120.570 0.001 0.000 2.286 544 I HA -0.235 3.926 4.170 -0.015 0.000 0.248 544 I C 1.835 177.929 176.117 -0.038 0.000 1.115 544 I CA 1.327 62.622 61.300 -0.009 0.000 1.392 544 I CB -0.268 37.706 38.000 -0.043 0.000 1.065 544 I HN 0.197 nan 8.210 nan 0.000 0.418 545 E N 0.500 120.687 120.200 -0.023 0.000 2.478 545 E HA -0.054 4.287 4.350 -0.015 0.000 0.198 545 E C 1.408 178.010 176.600 0.003 0.000 1.046 545 E CA 0.623 57.029 56.400 0.010 0.000 0.870 545 E CB 0.007 29.761 29.700 0.089 0.000 0.818 545 E HN 0.651 nan 8.360 nan 0.000 0.527 546 G N 1.935 110.722 108.800 -0.022 0.000 2.131 546 G HA2 -0.263 3.689 3.960 -0.015 0.000 0.223 546 G HA3 -0.263 3.689 3.960 -0.015 0.000 0.223 546 G C -0.119 174.761 174.900 -0.034 0.000 0.990 546 G CA -0.144 44.936 45.100 -0.033 0.000 0.671 546 G HN 0.248 nan 8.290 nan 0.000 0.521 547 E N 0.156 120.337 120.200 -0.031 0.000 2.442 547 E HA 0.136 4.477 4.350 -0.015 0.000 0.262 547 E C 0.031 176.609 176.600 -0.037 0.000 1.004 547 E CA 0.172 56.560 56.400 -0.019 0.000 0.928 547 E CB 0.459 30.153 29.700 -0.009 0.000 0.937 547 E HN 0.177 nan 8.360 nan 0.000 0.446 548 D N 1.313 121.711 120.400 -0.003 0.000 3.038 548 D HA -0.002 4.629 4.640 -0.015 0.000 0.243 548 D C 0.393 176.720 176.300 0.046 0.000 1.245 548 D CA 0.026 54.028 54.000 0.003 0.000 0.871 548 D CB -0.318 40.490 40.800 0.014 0.000 1.089 548 D HN 0.253 nan 8.370 nan 0.000 0.464 549 S N -1.326 114.416 115.700 0.069 0.000 2.582 549 S HA 0.541 5.002 4.470 -0.015 0.000 0.234 549 S C 0.593 175.420 174.600 0.379 0.000 0.961 549 S CA -0.585 57.738 58.200 0.205 0.000 0.953 549 S CB 0.531 63.866 63.200 0.225 0.000 0.800 549 S HN 0.234 nan 8.310 nan 0.000 0.471 550 A N 1.379 124.351 122.820 0.253 0.000 2.356 550 A HA 0.778 5.089 4.320 -0.015 0.000 0.323 550 A C -0.482 177.248 177.584 0.243 0.000 1.119 550 A CA -0.890 51.358 52.037 0.352 0.000 0.790 550 A CB 1.417 20.594 19.000 0.295 0.000 1.273 550 A HN 0.408 nan 8.150 nan 0.000 0.452 551 K N 1.809 122.371 120.400 0.269 0.000 2.270 551 K HA 0.609 4.920 4.320 -0.015 0.000 0.255 551 K C -1.241 175.536 176.600 0.296 0.000 0.936 551 K CA -0.569 55.840 56.287 0.204 0.000 0.809 551 K CB 1.385 33.933 32.500 0.080 0.000 1.131 551 K HN 0.704 nan 8.250 nan 0.000 0.427 552 L N 4.101 125.471 121.223 0.245 0.000 2.331 552 L HA 0.333 4.664 4.340 -0.015 0.000 0.278 552 L C -0.433 176.424 176.870 -0.022 0.000 1.106 552 L CA 0.297 55.191 54.840 0.091 0.000 0.824 552 L CB 0.941 43.038 42.059 0.064 0.000 1.142 552 L HN 0.975 nan 8.230 nan 0.000 0.443 553 T N 0.640 115.127 114.554 -0.111 0.000 2.887 553 T HA 0.528 4.870 4.350 -0.015 0.000 0.292 553 T C -2.198 172.362 174.700 -0.232 0.000 1.087 553 T CA -1.582 60.431 62.100 -0.145 0.000 1.009 553 T CB 1.653 70.436 68.868 -0.143 0.000 1.203 553 T HN 0.320 nan 8.240 nan 0.000 0.518 554 P HA 0.012 nan 4.420 nan 0.000 0.219 554 P C 1.463 178.522 177.300 -0.402 0.000 1.146 554 P CA 0.951 63.872 63.100 -0.298 0.000 0.808 554 P CB -0.258 31.275 31.700 -0.277 0.000 0.779 555 I N -6.165 114.090 120.570 -0.525 0.000 3.728 555 I HA 0.427 4.588 4.170 -0.015 0.000 0.307 555 I C 0.890 176.812 176.117 -0.325 0.000 1.276 555 I CA 0.208 61.120 61.300 -0.645 0.000 1.285 555 I CB -0.069 37.180 38.000 -1.251 0.000 1.038 555 I HN -0.045 nan 8.210 nan 0.000 0.445 556 G N 0.396 109.055 108.800 -0.235 0.000 2.325 556 G HA2 0.017 3.968 3.960 -0.015 0.000 0.285 556 G HA3 0.017 3.968 3.960 -0.015 0.000 0.285 556 G C -1.477 173.385 174.900 -0.064 0.000 1.303 556 G CA -0.929 44.134 45.100 -0.062 0.000 0.970 556 G HN 0.162 nan 8.290 nan 0.000 0.490 557 Y N 0.152 120.616 120.300 0.273 0.000 2.319 557 Y HA 0.467 5.008 4.550 -0.015 0.000 0.328 557 Y C 1.273 177.399 175.900 0.376 0.000 1.133 557 Y CA 0.173 58.451 58.100 0.297 0.000 1.265 557 Y CB 1.455 40.122 38.460 0.345 0.000 1.218 557 Y HN 0.689 nan 8.280 nan 0.000 0.508 558 V N 0.992 121.126 119.914 0.367 0.000 3.019 558 V HA 0.689 4.800 4.120 -0.015 0.000 0.317 558 V C -2.922 173.095 176.094 -0.128 0.000 1.094 558 V CA -3.609 58.740 62.300 0.082 0.000 1.000 558 V CB 1.850 33.681 31.823 0.014 0.000 1.060 558 V HN 0.441 nan 8.190 nan 0.000 0.443 559 P HA 0.168 nan 4.420 nan 0.000 0.264 559 P C -0.383 176.713 177.300 -0.339 0.000 1.193 559 P CA 0.139 62.818 63.100 -0.702 0.000 0.763 559 P CB 0.198 31.170 31.700 -1.214 0.000 0.810 560 K N 1.954 122.327 120.400 -0.046 0.000 2.402 560 K HA -0.069 4.242 4.320 -0.015 0.000 0.265 560 K C 0.666 177.199 176.600 -0.111 0.000 0.978 560 K CA 0.108 56.375 56.287 -0.032 0.000 0.913 560 K CB 0.208 32.742 32.500 0.056 0.000 0.954 560 K HN 0.500 nan 8.250 nan 0.000 0.511 561 E N 1.795 121.949 120.200 -0.077 0.000 2.558 561 E HA -0.206 4.136 4.350 -0.015 0.000 0.255 561 E C -0.667 175.912 176.600 -0.034 0.000 0.968 561 E CA 0.291 56.651 56.400 -0.067 0.000 0.939 561 E CB 0.143 29.824 29.700 -0.031 0.000 0.921 561 E HN 0.513 nan 8.360 nan 0.000 0.477 562 D N 1.778 122.156 120.400 -0.037 0.000 2.911 562 D HA -0.272 4.359 4.640 -0.015 0.000 0.199 562 D C 0.765 177.077 176.300 0.019 0.000 1.041 562 D CA 1.132 55.132 54.000 -0.001 0.000 1.013 562 D CB -1.408 39.401 40.800 0.016 0.000 1.093 562 D HN 0.511 nan 8.370 nan 0.000 0.431 563 A N -0.291 122.533 122.820 0.006 0.000 1.930 563 A HA 0.059 4.370 4.320 -0.015 0.000 0.217 563 A C 1.152 178.794 177.584 0.096 0.000 1.175 563 A CA 0.621 52.709 52.037 0.084 0.000 0.627 563 A CB 0.052 19.137 19.000 0.141 0.000 0.815 563 A HN 0.210 nan 8.150 nan 0.000 0.443 564 L N 0.810 122.027 121.223 -0.009 0.000 2.380 564 L HA 0.212 4.544 4.340 -0.015 0.000 0.273 564 L C 0.164 177.079 176.870 0.075 0.000 1.138 564 L CA -0.251 54.604 54.840 0.024 0.000 0.832 564 L CB 0.355 42.395 42.059 -0.032 0.000 1.124 564 L HN 0.312 nan 8.230 nan 0.000 0.454 565 N N 4.477 123.233 118.700 0.094 0.000 2.402 565 N HA 0.126 4.858 4.740 -0.015 0.000 0.252 565 N C -0.011 175.555 175.510 0.095 0.000 1.118 565 N CA 0.206 53.305 53.050 0.082 0.000 0.945 565 N CB 0.351 38.876 38.487 0.062 0.000 1.147 565 N HN 0.624 nan 8.380 nan 0.000 0.495 566 L N 2.493 123.766 121.223 0.084 0.000 2.808 566 L HA 0.242 4.573 4.340 -0.015 0.000 0.246 566 L C 0.540 177.430 176.870 0.033 0.000 1.153 566 L CA -0.215 54.675 54.840 0.083 0.000 0.956 566 L CB 0.059 42.185 42.059 0.110 0.000 1.270 566 L HN 0.257 nan 8.230 nan 0.000 0.528 567 K N 0.792 121.208 120.400 0.027 0.000 2.436 567 K HA 0.322 4.633 4.320 -0.015 0.000 0.275 567 K C 1.213 177.808 176.600 -0.009 0.000 0.999 567 K CA 0.704 56.998 56.287 0.012 0.000 0.980 567 K CB 0.524 33.036 32.500 0.020 0.000 0.919 567 K HN 0.190 nan 8.250 nan 0.000 0.484 568 G N 1.677 110.466 108.800 -0.017 0.000 2.268 568 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.240 568 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.240 568 G C 0.178 175.044 174.900 -0.057 0.000 1.010 568 G CA -0.207 44.872 45.100 -0.034 0.000 0.618 568 G HN 0.428 nan 8.290 nan 0.000 0.516 569 L N 0.824 122.008 121.223 -0.065 0.000 2.456 569 L HA 0.627 4.958 4.340 -0.015 0.000 0.257 569 L C 1.831 178.672 176.870 -0.049 0.000 1.162 569 L CA -0.233 54.553 54.840 -0.089 0.000 0.808 569 L CB 0.530 42.516 42.059 -0.122 0.000 1.136 569 L HN 0.263 nan 8.230 nan 0.000 0.466 570 G N -0.693 108.078 108.800 -0.049 0.000 2.873 570 G HA2 -0.025 3.926 3.960 -0.015 0.000 0.170 570 G HA3 -0.025 3.926 3.960 -0.015 0.000 0.170 570 G C -0.634 174.263 174.900 -0.005 0.000 1.608 570 G CA -0.203 44.883 45.100 -0.024 0.000 1.084 570 G HN 0.585 nan 8.290 nan 0.000 0.563 571 D N 0.226 120.628 120.400 0.003 0.000 2.393 571 D HA 0.265 4.896 4.640 -0.015 0.000 0.232 571 D C -0.109 176.208 176.300 0.030 0.000 1.192 571 D CA -0.184 53.828 54.000 0.019 0.000 0.882 571 D CB 0.693 41.504 40.800 0.018 0.000 1.038 571 D HN 0.091 nan 8.370 nan 0.000 0.499 572 V N 4.706 124.650 119.914 0.051 0.000 2.498 572 V HA 0.236 4.347 4.120 -0.015 0.000 0.279 572 V C 0.131 176.287 176.094 0.103 0.000 1.048 572 V CA -0.801 61.551 62.300 0.087 0.000 0.967 572 V CB 1.328 33.235 31.823 0.140 0.000 0.988 572 V HN 0.429 nan 8.190 nan 0.000 0.473 573 N N 5.633 124.392 118.700 0.098 0.000 2.671 573 N HA 0.097 4.828 4.740 -0.015 0.000 0.274 573 N C 0.775 176.352 175.510 0.112 0.000 1.188 573 N CA 0.258 53.359 53.050 0.085 0.000 1.065 573 N CB 0.706 39.229 38.487 0.061 0.000 1.415 573 N HN 0.577 nan 8.380 nan 0.000 0.511 574 V N 1.882 121.878 119.914 0.136 0.000 2.358 574 V HA -0.160 3.951 4.120 -0.015 0.000 0.246 574 V C 2.347 178.557 176.094 0.195 0.000 1.047 574 V CA 1.386 63.809 62.300 0.206 0.000 1.035 574 V CB -0.503 31.426 31.823 0.177 0.000 0.658 574 V HN 0.632 nan 8.190 nan 0.000 0.452 575 E N 0.602 120.872 120.200 0.117 0.000 2.070 575 E HA -0.320 4.021 4.350 -0.015 0.000 0.197 575 E C 2.239 178.888 176.600 0.082 0.000 1.004 575 E CA 2.237 58.692 56.400 0.092 0.000 0.805 575 E CB -0.006 29.728 29.700 0.058 0.000 0.744 575 E HN 0.747 nan 8.360 nan 0.000 0.451 576 E N 0.182 120.416 120.200 0.058 0.000 2.072 576 E HA -0.095 4.246 4.350 -0.015 0.000 0.190 576 E C 2.488 179.083 176.600 -0.009 0.000 0.982 576 E CA 0.570 56.983 56.400 0.023 0.000 0.803 576 E CB -0.105 29.604 29.700 0.015 0.000 0.755 576 E HN 0.244 nan 8.360 nan 0.000 0.453 577 L N -0.399 120.817 121.223 -0.011 0.000 2.042 577 L HA -0.181 4.150 4.340 -0.015 0.000 0.210 577 L C 1.389 178.056 176.870 -0.338 0.000 1.076 577 L CA 1.179 55.922 54.840 -0.162 0.000 0.749 577 L CB -0.054 41.907 42.059 -0.162 0.000 0.893 577 L HN 0.237 nan 8.230 nan 0.000 0.432 578 F N -0.788 119.140 119.950 -0.037 0.000 2.664 578 F HA 0.244 4.765 4.527 -0.011 0.000 0.303 578 F C 1.507 177.290 175.800 -0.027 0.000 1.092 578 F CA -0.414 57.558 58.000 -0.046 0.000 1.305 578 F CB -0.193 38.765 39.000 -0.070 0.000 1.054 578 F HN -0.112 nan 8.300 nan 0.000 0.565 579 G N 1.405 110.263 108.800 0.098 0.000 2.432 579 G HA2 0.360 4.311 3.960 -0.015 0.000 0.239 579 G HA3 0.360 4.311 3.960 -0.015 0.000 0.239 579 G C -0.476 174.465 174.900 0.069 0.000 1.291 579 G CA -0.072 45.069 45.100 0.068 0.000 0.863 579 G HN 0.195 nan 8.290 nan 0.000 0.560 580 I N 1.155 121.773 120.570 0.080 0.000 2.468 580 I HA 0.238 4.399 4.170 -0.015 0.000 0.285 580 I C 0.042 176.254 176.117 0.158 0.000 1.039 580 I CA -0.497 60.879 61.300 0.126 0.000 1.074 580 I CB 2.168 40.159 38.000 -0.014 0.000 1.228 580 I HN 0.466 nan 8.210 nan 0.000 0.436 581 S N 5.488 121.358 115.700 0.282 0.000 2.437 581 S HA 0.272 4.733 4.470 -0.015 0.000 0.305 581 S C 0.981 175.779 174.600 0.332 0.000 1.109 581 S CA -0.616 57.729 58.200 0.241 0.000 1.099 581 S CB 1.352 64.667 63.200 0.192 0.000 1.004 581 S HN 0.755 nan 8.310 nan 0.000 0.475 582 K N 3.234 123.754 120.400 0.200 0.000 2.032 582 K HA -0.166 4.145 4.320 -0.015 0.000 0.209 582 K C 1.221 177.928 176.600 0.179 0.000 1.048 582 K CA 2.056 58.448 56.287 0.175 0.000 0.927 582 K CB -0.163 32.394 32.500 0.094 0.000 0.712 582 K HN 0.643 nan 8.250 nan 0.000 0.441 583 E N 0.134 120.421 120.200 0.144 0.000 2.085 583 E HA -0.186 4.155 4.350 -0.015 0.000 0.194 583 E C 1.626 178.284 176.600 0.096 0.000 0.994 583 E CA 1.467 57.927 56.400 0.100 0.000 0.801 583 E CB -0.386 29.363 29.700 0.082 0.000 0.743 583 E HN 0.405 nan 8.360 nan 0.000 0.453 584 F N -1.085 118.867 119.950 0.004 0.000 2.113 584 F HA -0.124 4.391 4.527 -0.021 0.000 0.297 584 F C 1.598 177.275 175.800 -0.205 0.000 1.103 584 F CA 1.319 59.244 58.000 -0.125 0.000 1.248 584 F CB -0.195 38.695 39.000 -0.183 0.000 0.999 584 F HN 0.023 nan 8.300 nan 0.000 0.475 585 W N 1.119 122.500 121.300 0.136 0.000 2.467 585 W HA -0.004 4.652 4.660 -0.007 0.000 0.275 585 W C 2.330 178.817 176.519 -0.054 0.000 1.239 585 W CA 1.083 58.451 57.345 0.039 0.000 1.266 585 W CB -0.404 29.119 29.460 0.105 0.000 1.112 585 W HN 0.046 nan 8.180 nan 0.000 0.576 586 E N 0.535 120.813 120.200 0.131 0.000 2.058 586 E HA -0.241 4.100 4.350 -0.015 0.000 0.194 586 E C 1.949 178.521 176.600 -0.046 0.000 0.997 586 E CA 1.523 57.950 56.400 0.045 0.000 0.801 586 E CB -0.166 29.553 29.700 0.032 0.000 0.746 586 E HN 0.278 nan 8.360 nan 0.000 0.450 587 K N 0.443 120.751 120.400 -0.153 0.000 2.057 587 K HA -0.192 4.119 4.320 -0.015 0.000 0.207 587 K C 2.203 178.624 176.600 -0.298 0.000 1.049 587 K CA 1.262 57.409 56.287 -0.233 0.000 0.931 587 K CB -0.072 32.237 32.500 -0.319 0.000 0.714 587 K HN -0.042 nan 8.250 nan 0.000 0.440 588 E N 1.091 121.000 120.200 -0.484 0.000 2.058 588 E HA -0.166 4.175 4.350 -0.015 0.000 0.194 588 E C 1.840 178.370 176.600 -0.117 0.000 0.997 588 E CA 1.018 57.136 56.400 -0.471 0.000 0.801 588 E CB -0.309 28.902 29.700 -0.815 0.000 0.746 588 E HN 0.029 nan 8.360 nan 0.000 0.450 589 V N 0.243 120.176 119.914 0.032 0.000 2.427 589 V HA -0.202 3.909 4.120 -0.015 0.000 0.248 589 V C 2.199 178.346 176.094 0.087 0.000 1.051 589 V CA 2.239 64.623 62.300 0.141 0.000 1.048 589 V CB -0.288 31.642 31.823 0.178 0.000 0.666 589 V HN 0.318 nan 8.190 nan 0.000 0.456 590 E N 0.178 120.394 120.200 0.026 0.000 2.051 590 E HA -0.229 4.112 4.350 -0.015 0.000 0.192 590 E C 2.263 178.881 176.600 0.030 0.000 0.991 590 E CA 1.720 58.130 56.400 0.018 0.000 0.799 590 E CB -0.406 29.287 29.700 -0.012 0.000 0.748 590 E HN 0.582 nan 8.360 nan 0.000 0.449 591 E N 0.319 120.523 120.200 0.006 0.000 2.051 591 E HA -0.172 4.169 4.350 -0.015 0.000 0.192 591 E C 2.215 178.897 176.600 0.136 0.000 0.991 591 E CA 1.301 57.727 56.400 0.043 0.000 0.799 591 E CB -0.265 29.419 29.700 -0.026 0.000 0.748 591 E HN 0.407 nan 8.360 nan 0.000 0.449 592 I N 1.160 121.817 120.570 0.145 0.000 2.163 592 I HA -0.284 3.877 4.170 -0.015 0.000 0.243 592 I C 2.440 178.685 176.117 0.214 0.000 1.085 592 I CA 1.548 62.985 61.300 0.228 0.000 1.347 592 I CB -0.391 37.748 38.000 0.230 0.000 1.044 592 I HN 0.091 nan 8.210 nan 0.000 0.408 593 D N 1.278 121.774 120.400 0.160 0.000 2.106 593 D HA -0.216 4.415 4.640 -0.015 0.000 0.191 593 D C 2.163 178.509 176.300 0.077 0.000 0.997 593 D CA 1.690 55.758 54.000 0.113 0.000 0.834 593 D CB -0.005 40.840 40.800 0.076 0.000 0.956 593 D HN 0.159 nan 8.370 nan 0.000 0.448 594 K N -1.087 119.355 120.400 0.071 0.000 2.063 594 K HA -0.204 4.107 4.320 -0.015 0.000 0.208 594 K C 2.300 178.921 176.600 0.035 0.000 1.048 594 K CA 1.241 57.554 56.287 0.044 0.000 0.928 594 K CB -0.460 32.066 32.500 0.043 0.000 0.713 594 K HN 0.299 nan 8.250 nan 0.000 0.442 595 Y N 1.877 122.127 120.300 -0.083 0.000 2.097 595 Y HA -0.222 4.321 4.550 -0.012 0.000 0.282 595 Y C 1.856 177.674 175.900 -0.136 0.000 1.152 595 Y CA 1.464 59.441 58.100 -0.205 0.000 1.136 595 Y CB -0.341 37.787 38.460 -0.553 0.000 0.975 595 Y HN -0.064 nan 8.280 nan 0.000 0.498 596 L N 0.157 121.319 121.223 -0.101 0.000 2.093 596 L HA -0.188 4.143 4.340 -0.015 0.000 0.208 596 L C 2.614 179.399 176.870 -0.142 0.000 1.085 596 L CA 1.834 56.590 54.840 -0.139 0.000 0.755 596 L CB -0.651 41.446 42.059 0.063 0.000 0.904 596 L HN 0.352 nan 8.230 nan 0.000 0.435 597 E N 0.411 120.563 120.200 -0.081 0.000 2.051 597 E HA -0.293 4.048 4.350 -0.015 0.000 0.192 597 E C 1.722 178.260 176.600 -0.102 0.000 0.991 597 E CA 1.828 58.187 56.400 -0.068 0.000 0.799 597 E CB 0.070 29.749 29.700 -0.034 0.000 0.748 597 E HN 0.402 nan 8.360 nan 0.000 0.449 598 D N -0.150 120.173 120.400 -0.129 0.000 2.077 598 D HA -0.176 4.455 4.640 -0.015 0.000 0.193 598 D C 2.006 178.194 176.300 -0.185 0.000 0.989 598 D CA 1.421 55.340 54.000 -0.135 0.000 0.831 598 D CB -0.040 40.688 40.800 -0.121 0.000 0.979 598 D HN 0.099 nan 8.370 nan 0.000 0.449 599 Q N -0.588 119.016 119.800 -0.328 0.000 2.331 599 Q HA 0.045 4.377 4.340 -0.015 0.000 0.203 599 Q C 2.107 177.971 176.000 -0.226 0.000 0.944 599 Q CA 0.514 56.112 55.803 -0.342 0.000 0.892 599 Q CB 0.716 29.061 28.738 -0.656 0.000 0.983 599 Q HN 0.329 nan 8.270 nan 0.000 0.482 600 V N -0.010 119.782 119.914 -0.204 0.000 3.151 600 V HA 0.013 4.124 4.120 -0.015 0.000 0.241 600 V C 0.396 176.424 176.094 -0.109 0.000 1.173 600 V CA 0.623 62.844 62.300 -0.132 0.000 1.154 600 V CB -0.322 31.422 31.823 -0.131 0.000 0.898 600 V HN 0.235 nan 8.190 nan 0.000 0.473 601 N N 1.186 119.826 118.700 -0.099 0.000 1.293 601 N HA -0.330 4.401 4.740 -0.015 0.000 0.140 601 N C 1.238 176.715 175.510 -0.055 0.000 0.753 601 N CA 1.965 54.971 53.050 -0.072 0.000 0.979 601 N CB -1.769 36.675 38.487 -0.070 0.000 1.228 601 N HN 0.477 nan 8.380 nan 0.000 0.509 602 A N -0.474 122.316 122.820 -0.050 0.000 2.172 602 A HA -0.064 4.248 4.320 -0.015 0.000 0.216 602 A C 1.026 178.588 177.584 -0.037 0.000 1.154 602 A CA 1.887 53.903 52.037 -0.036 0.000 0.701 602 A CB -0.332 18.646 19.000 -0.037 0.000 0.789 602 A HN 0.536 nan 8.150 nan 0.000 0.465 603 D N -0.979 119.387 120.400 -0.056 0.000 2.349 603 D HA 0.120 4.751 4.640 -0.015 0.000 0.214 603 D C -0.019 176.233 176.300 -0.081 0.000 1.063 603 D CA -0.119 53.843 54.000 -0.064 0.000 0.847 603 D CB 0.092 40.844 40.800 -0.080 0.000 0.933 603 D HN 0.316 nan 8.370 nan 0.000 0.513 604 L N 2.666 123.846 121.223 -0.070 0.000 2.500 604 L HA 0.198 4.529 4.340 -0.015 0.000 0.272 604 L C -2.299 174.565 176.870 -0.010 0.000 1.149 604 L CA -1.180 53.621 54.840 -0.065 0.000 0.897 604 L CB 0.340 42.373 42.059 -0.044 0.000 1.178 604 L HN -0.263 nan 8.230 nan 0.000 0.473 605 P HA -0.034 nan 4.420 nan 0.000 0.269 605 P C 0.030 177.402 177.300 0.121 0.000 1.209 605 P CA 0.079 63.222 63.100 0.071 0.000 0.776 605 P CB 0.308 32.053 31.700 0.074 0.000 0.876 606 Y N 2.659 122.974 120.300 0.024 0.000 2.114 606 Y HA -0.294 4.248 4.550 -0.014 0.000 0.282 606 Y C 1.889 177.814 175.900 0.042 0.000 1.165 606 Y CA 1.954 60.070 58.100 0.027 0.000 1.148 606 Y CB -0.251 38.223 38.460 0.024 0.000 0.972 606 Y HN 0.457 nan 8.280 nan 0.000 0.504 607 E N -0.606 119.721 120.200 0.211 0.000 2.204 607 E HA -0.190 4.151 4.350 -0.015 0.000 0.195 607 E C 1.992 178.636 176.600 0.073 0.000 0.990 607 E CA 1.060 57.543 56.400 0.138 0.000 0.821 607 E CB -0.072 29.753 29.700 0.208 0.000 0.750 607 E HN 0.459 nan 8.360 nan 0.000 0.477 608 I N 1.654 122.279 120.570 0.092 0.000 2.286 608 I HA -0.195 3.966 4.170 -0.015 0.000 0.245 608 I C 2.189 178.347 176.117 0.069 0.000 1.104 608 I CA 1.300 62.682 61.300 0.137 0.000 1.397 608 I CB -1.271 36.819 38.000 0.150 0.000 1.072 608 I HN 0.160 nan 8.210 nan 0.000 0.417 609 E N 0.969 121.161 120.200 -0.013 0.000 2.118 609 E HA -0.259 4.082 4.350 -0.015 0.000 0.195 609 E C 2.262 178.762 176.600 -0.167 0.000 0.992 609 E CA 1.065 57.416 56.400 -0.082 0.000 0.804 609 E CB -0.443 29.186 29.700 -0.118 0.000 0.741 609 E HN 0.421 nan 8.360 nan 0.000 0.458 610 R N 1.000 121.361 120.500 -0.231 0.000 2.073 610 R HA -0.146 4.185 4.340 -0.015 0.000 0.234 610 R C 2.166 178.345 176.300 -0.201 0.000 1.134 610 R CA 1.364 57.323 56.100 -0.235 0.000 0.952 610 R CB 0.093 30.262 30.300 -0.218 0.000 0.850 610 R HN 0.062 nan 8.270 nan 0.000 0.433 611 E N 0.752 120.832 120.200 -0.200 0.000 2.110 611 E HA -0.207 4.134 4.350 -0.015 0.000 0.193 611 E C 1.947 178.168 176.600 -0.631 0.000 0.988 611 E CA 0.858 57.038 56.400 -0.367 0.000 0.804 611 E CB -0.326 29.184 29.700 -0.316 0.000 0.745 611 E HN 0.263 nan 8.360 nan 0.000 0.458 612 L N 1.302 122.222 121.223 -0.505 0.000 1.994 612 L HA -0.178 4.153 4.340 -0.015 0.000 0.208 612 L C 2.349 179.093 176.870 -0.210 0.000 1.071 612 L CA 1.781 56.420 54.840 -0.336 0.000 0.745 612 L CB -0.269 41.790 42.059 0.001 0.000 0.892 612 L HN -0.071 nan 8.230 nan 0.000 0.431 613 R N -0.547 119.851 120.500 -0.170 0.000 2.083 613 R HA -0.168 4.164 4.340 -0.015 0.000 0.237 613 R C 2.290 178.501 176.300 -0.148 0.000 1.137 613 R CA 1.522 57.542 56.100 -0.132 0.000 0.951 613 R CB -0.770 29.452 30.300 -0.129 0.000 0.851 613 R HN 0.573 nan 8.270 nan 0.000 0.434 614 A N 1.023 123.726 122.820 -0.196 0.000 1.902 614 A HA -0.173 4.138 4.320 -0.015 0.000 0.217 614 A C 2.076 179.531 177.584 -0.216 0.000 1.181 614 A CA 1.241 53.159 52.037 -0.198 0.000 0.623 614 A CB -0.530 18.335 19.000 -0.226 0.000 0.818 614 A HN 0.263 nan 8.150 nan 0.000 0.443 615 L N -0.085 120.978 121.223 -0.268 0.000 2.017 615 L HA -0.136 4.195 4.340 -0.015 0.000 0.208 615 L C 2.215 179.019 176.870 -0.109 0.000 1.073 615 L CA 2.304 57.015 54.840 -0.215 0.000 0.745 615 L CB -0.596 41.335 42.059 -0.212 0.000 0.894 615 L HN 0.343 nan 8.230 nan 0.000 0.432 616 K N -0.866 119.488 120.400 -0.076 0.000 2.074 616 K HA -0.283 4.028 4.320 -0.015 0.000 0.209 616 K C 2.193 178.767 176.600 -0.043 0.000 1.048 616 K CA 1.930 58.200 56.287 -0.029 0.000 0.926 616 K CB -0.226 32.259 32.500 -0.026 0.000 0.713 616 K HN 0.371 nan 8.250 nan 0.000 0.444 617 Q N 1.092 120.850 119.800 -0.071 0.000 2.079 617 Q HA -0.080 4.252 4.340 -0.015 0.000 0.200 617 Q C 1.892 177.848 176.000 -0.073 0.000 0.974 617 Q CA 1.445 57.208 55.803 -0.067 0.000 0.840 617 Q CB 0.086 28.778 28.738 -0.076 0.000 0.898 617 Q HN 0.171 nan 8.270 nan 0.000 0.430 618 R N -0.273 120.165 120.500 -0.103 0.000 2.091 618 R HA -0.106 4.225 4.340 -0.015 0.000 0.238 618 R C 2.340 178.587 176.300 -0.089 0.000 1.136 618 R CA 1.670 57.702 56.100 -0.114 0.000 0.959 618 R CB -0.514 29.684 30.300 -0.169 0.000 0.856 618 R HN 0.350 nan 8.270 nan 0.000 0.437 619 I N 0.881 121.408 120.570 -0.072 0.000 2.226 619 I HA -0.290 3.871 4.170 -0.015 0.000 0.245 619 I C 2.584 178.696 176.117 -0.007 0.000 1.100 619 I CA 1.598 62.884 61.300 -0.024 0.000 1.374 619 I CB -0.450 37.573 38.000 0.039 0.000 1.057 619 I HN 0.221 nan 8.210 nan 0.000 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